vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.02.17 09:26:28 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = kainite_222_650_coarse_0.04_e4_normal PREC = Normal ENCUT = 650 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-04 EDIFFG = -0.040000000000000001 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) 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= 0.0005 (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= 0.0008 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0129 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0003 (will be added to EATOM!!) POSCAR: kainite_222_650_coarse_0.04_e4_normal 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 = 604800 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 18897 dimension x,y,z NGX = 126 NGY = 80 NGZ = 60 dimension x,y,z NGXF= 252 NGYF= 160 NGZF= 120 support grid NGXF= 252 NGYF= 160 NGZF= 120 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 10.65, 10.44, 10.51 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.29, 20.88, 21.02 a.u. SYSTEM = kainite_222_650_coarse_0.04_e4_normal POSCAR = kainite_222_650_coarse_0.04_e4_normal Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 650.0 eV 47.77 Ry 6.91 a.u. 40.90 26.48 19.73*2*pi/ulx,y,z ENINI = 650.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-03 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = -.4E-01 stopping-criterion for IOM NSW = 600 number of steps for IOM NBLOCK = 1; KBLOCK = 600 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.885E-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-07 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 : 650.00 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: 56611 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 56664 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 56620 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 56710 k-point 5 : 0.5000 0.0000 0.5000 plane waves: 56612 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 56594 maximum and minimum number of plane-waves per node : 56710 56594 maximum number of plane-waves: 56710 maximum index in each direction: IXMAX= 40 IYMAX= 26 IZMAX= 19 IXMIN= -41 IYMIN= -26 IZMIN= -20 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 168 to avoid them WARNING: aliasing errors must be expected set NGY to 108 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 468232. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 330430. kBytes fftplans : 7734. kBytes grid : 38054. kBytes one-center: 1054. kBytes wavefun : 60960. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 81 NGY = 53 NGZ = 39 (NGX =252 NGY =160 NGZ =120) gives a total of 167427 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 607 (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) : 0.4614788E+04 (-0.3202280E+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 = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889266 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02308643 eigenvalues EBANDS = -524.33712502 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4614.78764341 eV energy without entropy = 4614.81072984 energy(sigma->0) = 4614.79918662 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4953139E+04 (-0.4835123E+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 = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889266 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5477.49883650 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -338.35098164 eV energy without entropy = -338.35098164 energy(sigma->0) = -338.35098164 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) :-0.4037387E+03 (-0.4020857E+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 = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889266 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5881.23752269 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -742.08966783 eV energy without entropy = -742.08966783 energy(sigma->0) = -742.08966783 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) :-0.9207421E+01 (-0.9181664E+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 = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889266 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5890.44494348 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.29708862 eV energy without entropy = -751.29708862 energy(sigma->0) = -751.29708862 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6816 total energy-change (2. order) :-0.4950482E+00 (-0.4948712E+00) number of electron 559.9999894 magnetization augmentation part 42.6938742 magnetization Broyden mixing: rms(total) = 0.13265E+02 rms(broyden)= 0.13265E+02 rms(prec ) = 0.13769E+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 = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889266 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5890.93999170 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.79213684 eV energy without entropy = -751.79213684 energy(sigma->0) = -751.79213684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7776174E+02 (-0.3255665E+02) number of electron 559.9999908 magnetization augmentation part 35.3945144 magnetization Broyden mixing: rms(total) = 0.76735E+01 rms(broyden)= 0.76734E+01 rms(prec ) = 0.77186E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7226 1.7226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13882.10381922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1845.11181169 PAW double counting = 41956.17448635 -41596.60561180 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5001.43848385 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.03039417 eV energy without entropy = -674.03039417 energy(sigma->0) = -674.03039417 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.5868293E-01 (-0.2165094E+01) number of electron 559.9999908 magnetization augmentation part 35.0125937 magnetization Broyden mixing: rms(total) = 0.12486E+01 rms(broyden)= 0.12486E+01 rms(prec ) = 0.13025E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4060 1.1385 1.6736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14053.91691009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1857.52473583 PAW double counting = 61835.14290489 -61477.84097125 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4839.83005914 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.08907710 eV energy without entropy = -674.08907710 energy(sigma->0) = -674.08907710 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.1692436E+00 (-0.1255557E+00) number of electron 559.9999908 magnetization augmentation part 35.2660336 magnetization Broyden mixing: rms(total) = 0.40099E+00 rms(broyden)= 0.40099E+00 rms(prec ) = 0.44629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5418 1.0720 2.0543 1.4991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14066.30848569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1858.43953667 PAW double counting = 64908.60848762 -64552.08118180 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4827.40941291 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.91983347 eV energy without entropy = -673.91983347 energy(sigma->0) = -673.91983347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3643913E-02 (-0.2403321E-01) number of electron 559.9999908 magnetization augmentation part 35.2139929 magnetization Broyden mixing: rms(total) = 0.10587E+00 rms(broyden)= 0.10586E+00 rms(prec ) = 0.12927E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5574 2.3915 1.6460 1.0960 1.0960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14109.16527148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.43162026 PAW double counting = 66450.16950006 -66094.71168196 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4786.47157909 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.91618956 eV energy without entropy = -673.91618956 energy(sigma->0) = -673.91618956 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.7745333E-02 (-0.5837891E-02) number of electron 559.9999908 magnetization augmentation part 35.1880012 magnetization Broyden mixing: rms(total) = 0.53105E-01 rms(broyden)= 0.53104E-01 rms(prec ) = 0.63846E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5236 2.3328 1.9982 1.1976 1.1976 0.8916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14120.83295358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.18480947 PAW double counting = 66770.16828761 -66414.79735389 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4775.47794716 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.92393489 eV energy without entropy = -673.92393489 energy(sigma->0) = -673.92393489 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2647060E-02 (-0.1196339E-02) number of electron 559.9999908 magnetization augmentation part 35.1973113 magnetization Broyden mixing: rms(total) = 0.25400E-01 rms(broyden)= 0.25399E-01 rms(prec ) = 0.33520E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5695 2.5841 2.2082 1.4328 1.0453 1.0732 1.0732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14122.99761530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.25314461 PAW double counting = 66708.61196079 -66353.11447432 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4773.51082039 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.92658195 eV energy without entropy = -673.92658195 energy(sigma->0) = -673.92658195 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2639346E-03 (-0.4176116E-03) number of electron 559.9999908 magnetization augmentation part 35.1947376 magnetization Broyden mixing: rms(total) = 0.82713E-02 rms(broyden)= 0.82704E-02 rms(prec ) = 0.13329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5697 2.7820 2.4546 1.5604 1.1298 0.9967 1.0321 1.0321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14126.30803520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.40376303 PAW double counting = 66694.47585780 -66338.93662899 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4770.39302518 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.92684588 eV energy without entropy = -673.92684588 energy(sigma->0) = -673.92684588 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2152280E-04 (-0.1476230E-03) number of electron 559.9999908 magnetization augmentation part 35.1971758 magnetization Broyden mixing: rms(total) = 0.56627E-02 rms(broyden)= 0.56624E-02 rms(prec ) = 0.73034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6233 3.1576 2.3535 1.9157 0.9788 1.2322 1.2322 1.0582 1.0582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14127.16611364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.41272313 PAW double counting = 66678.78333289 -66323.21129683 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4769.57673561 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.92686741 eV energy without entropy = -673.92686741 energy(sigma->0) = -673.92686741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1522663E-04 (-0.5435979E-04) number of electron 559.9999908 magnetization augmentation part 35.1971758 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14127.75007191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.42843566 PAW double counting = 66687.36788092 -66331.80762282 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4768.99672714 atomic energy EATOM = 35773.95690888 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.92688263 eV energy without entropy = -673.92688263 energy(sigma->0) = -673.92688263 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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-0.428137 -0.166695 6.26003 4.77381 6.68609 -0.318068 0.428137 -0.166695 12.60674 4.77381 2.77090 0.318068 0.428137 0.166695 12.96977 0.00000 7.57505 -0.193139 0.000000 0.639295 5.89701 0.00000 1.88194 0.193139 0.000000 -0.639295 12.00368 0.00000 8.95861 0.616735 0.000000 -0.721535 6.86309 0.00000 0.49838 -0.616735 0.000000 0.721535 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.0703990966 eV energy without entropy= -686.0703990966 energy(sigma->0) = -686.07039910 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.1807428E+01 (-0.4756342E+02) number of electron 559.9999959 magnetization augmentation part 35.5800622 magnetization free energy = -0.672119439830E+03 energy without entropy= -0.672119439830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.6258983E+00 (-0.1508845E+01) number of electron 559.9999959 magnetization augmentation part 35.3930898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0119 1.0119 free energy = -0.672745338157E+03 energy without entropy= -0.672745338157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2744391E+00 (-0.1182764E+00) number of electron 559.9999959 magnetization augmentation part 35.1407391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4883 1.1459 1.8307 free energy = -0.672470899045E+03 energy without entropy= -0.672470899045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.6546690E-01 (-0.2436907E-01) number of electron 559.9999959 magnetization augmentation part 35.1871934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5012 2.5058 0.9990 0.9990 free energy = -0.672405432140E+03 energy without entropy= -0.672405432140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.4704389E-02 (-0.5681866E-02) number of electron 559.9999959 magnetization augmentation part 35.2011575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4231 2.5200 1.1561 1.1561 0.8604 free energy = -0.672400727752E+03 energy without entropy= -0.672400727752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7611003E-03 (-0.1648028E-02) number of electron 559.9999959 magnetization augmentation part 35.2010248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3949 2.5544 1.2789 1.2789 0.9311 0.9311 free energy = -0.672399966651E+03 energy without entropy= -0.672399966651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.6593511E-03 (-0.2254620E-03) number of electron 559.9999959 magnetization augmentation part 35.2053262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 2.0977 2.0977 1.1508 0.9682 1.0149 1.0149 free energy = -0.672399307300E+03 energy without entropy= -0.672399307300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1437068E-03 (-0.5790412E-04) number of electron 559.9999959 magnetization augmentation part 35.2064668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4021 2.5755 1.7498 1.5511 0.9388 0.9388 1.0305 1.0305 free energy = -0.672399163593E+03 energy without entropy= -0.672399163593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.4947992E-04 (-0.1413426E-04) number of electron 559.9999959 magnetization augmentation part 35.2064668 magnetization free energy = -0.672399114114E+03 energy without entropy= -0.672399114114E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1920 2 -35.1920 3 -34.8506 4 -34.8506 5 -34.9972 6 -34.9972 7 -34.9972 8 -34.9972 9 -38.9846 10 -38.8427 11 -39.0000 12 -39.0000 13 -38.9398 14 -38.9398 15 -38.9398 16 -38.9398 17 -95.0810 18 -95.0810 19 -95.0810 20 -95.0810 21 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6.04031 -1.280242 1.745127 -0.538024 21.06036 5.95622 1.40192 -0.935002 0.101564 0.186866 17.54088 5.95622 8.19742 0.935002 0.101564 -0.186866 7.69518 2.17416 8.16981 0.935002 -0.101564 -0.186866 11.21465 2.17416 1.37431 -0.935002 -0.101564 0.186866 19.66480 6.51550 1.92976 -1.244938 2.422309 2.136895 18.93644 6.51550 7.66959 1.244938 2.422309 -2.136895 9.09073 1.61488 7.64197 1.244938 -2.422309 -2.136895 9.81910 1.61488 1.90215 -1.244938 -2.422309 2.136895 20.43810 1.75627 6.23072 1.342501 -0.784250 0.014456 18.16314 1.75627 3.36863 -1.342501 -0.784250 -0.014456 8.31744 6.37411 3.34102 -1.342501 0.784250 -0.014456 10.59239 6.37411 6.20310 1.342501 0.784250 0.014456 18.99718 1.58896 6.64400 -2.455954 -2.195212 2.027916 19.60407 1.58896 2.95535 2.455954 -2.195212 -2.027916 9.75836 6.54142 2.92774 2.455954 2.195212 -2.027916 9.15147 6.54142 6.61639 -2.455954 2.195212 2.027916 3.68514 2.05741 3.11371 -0.090757 -0.234071 -0.069600 15.22468 2.05741 6.43042 0.090757 -0.234071 0.069600 25.07039 6.07297 6.45803 0.090757 0.234071 0.069600 13.53085 6.07297 3.14132 -0.090757 0.234071 -0.069600 22.48664 3.31270 2.85202 -0.882170 0.069936 -0.573880 16.11460 3.31270 6.74732 0.882170 0.069936 0.573880 6.26890 4.81768 6.71971 0.882170 -0.069936 0.573880 12.64093 4.81768 2.82441 -0.882170 -0.069936 -0.573880 12.99314 0.00000 7.66976 -0.271650 -0.000000 0.242281 5.91669 0.00000 1.87437 0.271650 0.000000 -0.242281 12.06901 0.00000 8.98983 0.160117 -0.000000 0.624119 6.84082 0.00000 0.55430 -0.160117 0.000000 -0.624119 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -684.4504271164 eV energy without entropy= -684.4504271164 energy(sigma->0) = -684.45042712 d Force =-0.1914746E+01[-0.720E+01, 0.337E+01] d Energy =-0.1619972E+01-0.295E+00 d Force = 0.1470417E+03[ 0.120E+03, 0.174E+03] d Ewald = 0.7698810E+02 0.701E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 1.619972 1 .order 1.808144 -3.506654 7.122941 (g-gl).g = 0.351E+01 g.g = 0.351E+01 gl.gl = 0.000E+00 g(Force) = 0.336E+01 g(Stress)= 0.143E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.35419 (harmonic = 0.32990) maximal distance =0.02279199 next E = -686.699773 (d E = -0.62937) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2158537E+01 (-0.1989826E+02) number of electron 559.9999950 magnetization augmentation part 35.0015984 magnetization free energy = -0.674557700215E+03 energy without entropy= -0.674557700215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1495994E+00 (-0.6379985E+00) number of electron 559.9999950 magnetization augmentation part 35.1625734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 1.3469 free energy = -0.674707299575E+03 energy without entropy= -0.674707299575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1024337E+00 (-0.5382551E-01) number of electron 559.9999950 magnetization augmentation part 35.2648333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4937 1.0299 1.9575 free energy = -0.674604865896E+03 energy without entropy= -0.674604865896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1533580E-01 (-0.1112926E-01) number of electron 559.9999950 magnetization augmentation part 35.2090796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3923 2.0795 1.0488 1.0488 free energy = -0.674589530099E+03 energy without entropy= -0.674589530099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.9537715E-03 (-0.1036830E-02) number of electron 559.9999950 magnetization augmentation part 35.2039801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 2.1895 1.2733 1.2733 0.8836 free energy = -0.674588576328E+03 energy without entropy= -0.674588576328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3698155E-03 (-0.2073575E-03) number of electron 559.9999950 magnetization augmentation part 35.1963786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3715 1.9000 1.9000 0.9704 0.9704 1.1165 free energy = -0.674588206512E+03 energy without entropy= -0.674588206512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1362176E-03 (-0.4104946E-04) number of electron 559.9999950 magnetization augmentation part 35.1943853 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4377 2.2284 2.2284 1.1489 1.1489 0.9358 0.9358 free energy = -0.674588070295E+03 energy without entropy= -0.674588070295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.4676068E-04 (-0.1704816E-04) number of electron 559.9999950 magnetization augmentation part 35.1943853 magnetization free energy = -0.674588023534E+03 energy without entropy= -0.674588023534E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2329 2 -35.2329 3 -34.8873 4 -34.8873 5 -34.9058 6 -34.9058 7 -34.9058 8 -34.9058 9 -39.2163 10 -39.1016 11 -38.8527 12 -38.8527 13 -38.7757 14 -38.7757 15 -38.7757 16 -38.7757 17 -94.9019 18 -94.9019 19 -94.9019 20 -94.9019 21 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2.00000 277 -0.5075 2.00000 278 -0.4900 2.00000 279 -0.4568 2.00000 280 -0.4095 2.00000 281 4.2706 0.00000 282 4.9390 0.00000 283 5.5269 0.00000 284 5.8713 0.00000 285 5.9157 0.00000 286 6.2272 0.00000 287 6.4670 0.00000 288 6.4797 0.00000 289 6.5031 0.00000 290 6.5091 0.00000 291 6.9045 0.00000 292 7.0281 0.00000 293 7.0767 0.00000 294 7.1675 0.00000 295 7.2154 0.00000 296 7.2471 0.00000 297 7.3519 0.00000 298 7.3804 0.00000 299 7.4210 0.00000 300 7.5663 0.00000 301 7.5990 0.00000 302 7.6142 0.00000 303 7.6513 0.00000 304 7.6732 0.00000 305 7.7079 0.00000 306 7.7309 0.00000 307 7.8277 0.00000 308 7.8389 0.00000 309 7.8506 0.00000 310 7.8676 0.00000 311 7.9445 0.00000 312 7.9660 0.00000 313 7.9871 0.00000 314 8.0421 0.00000 315 8.1155 0.00000 316 8.1529 0.00000 317 8.1815 0.00000 318 8.1826 0.00000 319 8.1921 0.00000 320 8.1979 0.00000 321 8.2679 0.00000 322 8.2733 0.00000 323 8.2764 0.00000 324 8.3686 0.00000 325 8.3864 0.00000 326 8.3876 0.00000 327 8.4212 0.00000 328 8.4542 0.00000 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-686.69840235 d Force = 0.2355874E+01[ 0.808E-01, 0.463E+01] d Energy = 0.2247975E+01 0.108E+00 d Force =-0.8816064E+02[-0.995E+02,-0.768E+02] d Ewald =-0.4320983E+02-0.450E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.5872555E+00 (-0.1160186E+02) number of electron 559.9999953 magnetization augmentation part 35.3705026 magnetization free energy = -0.675175325839E+03 energy without entropy= -0.675175325839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9432741E-02 (-0.3027117E+00) number of electron 559.9999954 magnetization augmentation part 35.1032088 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1772 1.1772 free energy = -0.675184758580E+03 energy without entropy= -0.675184758580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.6974543E-01 (-0.2297713E-01) number of electron 559.9999953 magnetization augmentation part 34.9848781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5483 1.1341 1.9624 free energy = -0.675115013153E+03 energy without entropy= -0.675115013153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1033446E-01 (-0.5532764E-02) number of electron 559.9999953 magnetization augmentation part 35.0628939 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5412 2.5186 1.0524 1.0524 free energy = -0.675104678689E+03 energy without entropy= -0.675104678689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.2302459E-03 (-0.7903315E-03) number of electron 559.9999953 magnetization augmentation part 35.0627777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4329 2.3656 1.2191 1.2191 0.9279 free energy = -0.675104448443E+03 energy without entropy= -0.675104448443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1657781E-03 (-0.1906765E-03) number of electron 559.9999953 magnetization augmentation part 35.0637666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4000 2.3354 1.4117 1.4117 0.9206 0.9206 free energy = -0.675104282665E+03 energy without entropy= -0.675104282665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.5086044E-04 (-0.2985222E-04) number of electron 559.9999953 magnetization augmentation part 35.0637666 magnetization free energy = -0.675104231804E+03 energy without entropy= -0.675104231804E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3264 2 -35.3264 3 -34.9749 4 -34.9749 5 -34.9528 6 -34.9527 7 -34.9528 8 -34.9527 9 -39.4872 10 -39.3181 11 -38.9697 12 -38.9697 13 -38.7440 14 -38.7440 15 -38.7440 16 -38.7440 17 -95.0166 18 -95.0166 19 -95.0166 20 -95.0166 21 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329 8.3048 0.00000 330 8.3231 0.00000 331 8.3508 0.00000 332 8.4296 0.00000 333 8.4844 0.00000 334 8.4912 0.00000 335 8.5276 0.00000 336 8.5413 0.00000 337 8.6529 0.00000 338 8.6598 0.00000 339 8.6599 0.00000 340 8.7062 0.00000 341 8.7339 0.00000 342 8.7761 0.00000 343 8.7826 0.00000 344 8.8255 0.00000 345 8.9029 0.00000 346 8.9088 0.00000 347 8.9348 0.00000 348 8.9545 0.00000 349 8.9738 0.00000 350 9.0337 0.00000 351 9.0403 0.00000 352 9.0498 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.0493 2.00000 2 -28.0493 2.00000 3 -27.7157 2.00000 4 -27.7157 2.00000 5 -27.6865 2.00000 6 -27.6865 2.00000 7 -27.6795 2.00000 8 -27.6795 2.00000 9 -23.2428 2.00000 10 -23.2316 2.00000 11 -23.1793 2.00000 12 -23.1724 2.00000 13 -22.9227 2.00000 14 -22.9113 2.00000 15 -22.8602 2.00000 16 -22.8538 2.00000 17 -21.3471 2.00000 18 -21.3363 2.00000 19 -20.9777 2.00000 20 -20.9641 2.00000 21 -19.9652 2.00000 22 -19.9270 2.00000 23 -19.9263 2.00000 24 -19.9087 2.00000 25 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-0.010191 25.06308 6.08392 6.47506 0.011101 0.091325 -0.010191 13.52077 6.08392 3.14817 -0.011101 0.091325 0.010191 22.46833 3.31452 2.85609 -0.218846 -0.047490 -0.115487 16.11553 3.31452 6.76714 0.218846 -0.047490 0.115487 6.27484 4.83265 6.73711 0.218846 0.047490 0.115487 12.62765 4.83265 2.82606 -0.218846 0.047490 -0.115487 12.98195 0.00000 7.69677 0.162345 0.000000 -0.078174 5.92055 0.00000 1.86641 -0.162345 0.000000 0.078174 12.07506 0.00000 9.00515 0.025917 0.000000 -0.049909 6.82743 0.00000 0.55802 -0.025917 0.000000 0.049909 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.1085722362 eV energy without entropy= -687.1085722362 energy(sigma->0) = -687.10857224 d Force = 0.3856356E+00[-0.334E+00, 0.110E+01] d Energy = 0.4101699E+00-0.245E-01 d Force = 0.3495184E+02[ 0.335E+02, 0.364E+02] d Ewald =-0.3537620E+02 0.703E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.410170 1 .order -0.414819 -1.202410 0.372773 (g-gl).g = 0.142E+01 g.g = 0.139E+01 gl.gl = 0.351E+01 g(Force) = 0.132E+01 g(Stress)= 0.752E-01 ortho =-0.265E-01 gamma = 0.40437 trial = 0.87084 opt step = 0.66194 (harmonic = 0.66475) maximal distance =0.03800653 next E = -687.153347 (d E = -0.45494) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.2446118E-01 (-0.6663928E+00) number of electron 559.9999959 magnetization augmentation part 35.0286250 magnetization free energy = -0.675128743848E+03 energy without entropy= -0.675128743848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.9321638E-03 (-0.1724600E-01) number of electron 559.9999959 magnetization augmentation part 35.0937597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3102 1.3102 free energy = -0.675127811684E+03 energy without entropy= -0.675127811684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3775846E-02 (-0.1322169E-02) number of electron 559.9999959 magnetization augmentation part 35.1197268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5179 1.0639 1.9719 free energy = -0.675124035838E+03 energy without entropy= -0.675124035838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4184411E-03 (-0.3105710E-03) number of electron 559.9999959 magnetization augmentation part 35.0999327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5087 2.4145 1.0558 1.0558 free energy = -0.675123617397E+03 energy without entropy= -0.675123617397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2292373E-04 (-0.3772251E-04) number of electron 559.9999959 magnetization augmentation part 35.0999327 magnetization free energy = -0.675123640321E+03 energy without entropy= -0.675123640321E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3099 2 -35.3099 3 -34.9562 4 -34.9562 5 -34.9415 6 -34.9415 7 -34.9415 8 -34.9415 9 -39.4339 10 -39.2690 11 -38.9385 12 -38.9384 13 -38.7488 14 -38.7488 15 -38.7488 16 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3.56033 0.009041 0.050904 0.105147 12.92315 6.09756 6.03512 -0.009041 0.050904 -0.105147 21.03719 5.96352 1.40044 0.264830 0.123550 0.082821 17.54150 5.96352 8.19501 -0.264830 0.123550 -0.082821 7.70095 2.17356 8.16984 -0.264830 -0.123550 -0.082821 11.19664 2.17356 1.37527 0.264830 -0.123550 0.082821 19.64561 6.53813 1.94462 0.242791 -0.459961 0.246360 18.93308 6.53813 7.65083 -0.242791 -0.459961 -0.246360 9.09253 1.59894 7.62565 -0.242791 0.459961 -0.246360 9.80506 1.59894 1.91945 0.242791 0.459961 0.246360 20.43839 1.75022 6.22961 0.370989 -0.184824 -0.010406 18.14030 1.75022 3.36584 -0.370989 -0.184824 0.010406 8.29975 6.38686 3.34067 -0.370989 0.184824 0.010406 10.59783 6.38686 6.20444 0.370989 0.184824 -0.010406 18.96659 1.57423 6.66110 -0.147538 0.307425 0.358262 19.61210 1.57423 2.93434 0.147538 0.307425 -0.358262 9.77155 6.56284 2.90917 0.147538 -0.307425 -0.358262 9.12603 6.56284 6.63593 -0.147538 -0.307425 0.358262 3.68091 2.05750 3.11378 -0.046609 -0.027876 0.000845 15.21667 2.05750 6.43132 0.046609 -0.027876 -0.000845 25.05723 6.07957 6.45650 0.046609 0.027876 -0.000845 13.52146 6.07957 3.13895 -0.046609 0.027876 0.000845 22.46609 3.31479 2.84255 -0.183563 -0.098983 -0.107115 16.11259 3.31479 6.75290 0.183563 -0.098983 0.107115 6.27204 4.82228 6.72772 0.183563 0.098983 0.107115 12.62554 4.82228 2.81738 -0.183563 0.098983 -0.107115 12.98102 0.00000 7.67563 0.069541 0.000000 0.062546 5.91656 0.00000 1.86948 -0.069541 0.000000 -0.062546 12.06348 0.00000 8.99663 0.130195 0.000000 -0.098807 6.83410 0.00000 0.54847 -0.130195 0.000000 0.098807 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.1532758618 eV energy without entropy= -687.1532758618 energy(sigma->0) = -687.15327586 d Force = 0.3939146E-01[-0.113E-02, 0.799E-01] d Energy = 0.4470363E-01-0.531E-02 d Force =-0.8088215E+01[-0.816E+01,-0.801E+01] d Ewald = 0.8717350E+01-0.168E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3330281E+00 (-0.9173863E+01) number of electron 559.9999993 magnetization augmentation part 35.2563081 magnetization free energy = -0.675456645471E+03 energy without entropy= -0.675456645471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6439380E-01 (-0.2339064E+00) number of electron 559.9999993 magnetization augmentation part 35.0931980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0478 1.0478 free energy = -0.675521039275E+03 energy without entropy= -0.675521039275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.4050062E-01 (-0.1009643E-01) number of electron 559.9999993 magnetization augmentation part 35.0745694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4394 1.0708 1.8079 free energy = -0.675480538652E+03 energy without entropy= -0.675480538652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.7584480E-02 (-0.4281005E-02) number of electron 559.9999993 magnetization augmentation part 35.1067123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 2.1790 1.0178 1.0178 free energy = -0.675472954172E+03 energy without entropy= -0.675472954172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5920 total energy-change (2. order) : 0.3898822E-03 (-0.6966844E-03) number of electron 559.9999993 magnetization augmentation part 35.1075219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4273 2.5680 1.1452 1.1452 0.8507 free energy = -0.675472564290E+03 energy without entropy= -0.675472564290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.6578554E-04 (-0.1145864E-03) number of electron 559.9999993 magnetization augmentation part 35.1061492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4368 2.5929 1.4988 0.9599 1.0662 1.0662 free energy = -0.675472498505E+03 energy without entropy= -0.675472498505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.8391142E-04 (-0.2199547E-04) number of electron 559.9999993 magnetization augmentation part 35.1061492 magnetization free energy = -0.675472414593E+03 energy without entropy= -0.675472414593E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2926 2 -35.2926 3 -34.9792 4 -34.9792 5 -34.9866 6 -34.9866 7 -34.9866 8 -34.9866 9 -39.3097 10 -39.2810 11 -39.0027 12 -39.0027 13 -38.8678 14 -38.8678 15 -38.8678 16 -38.8678 17 -94.9382 18 -94.9382 19 -94.9382 20 -94.9382 21 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25.07658 6.09458 6.50720 -0.079293 0.013302 -0.073926 13.51979 6.09458 3.16483 0.079293 0.013302 0.073926 22.46746 3.31280 2.88134 0.137022 -0.054359 0.073500 16.12892 3.31280 6.79070 -0.137022 -0.054359 -0.073500 6.28816 4.85412 6.74802 -0.137022 0.054359 -0.073500 12.62670 4.85412 2.83866 0.137022 0.054359 0.073500 12.98940 0.00000 7.72653 0.165586 0.000000 -0.330359 5.92546 0.00000 1.86014 -0.165586 -0.000000 0.330359 12.10136 0.00000 9.00823 -0.203197 0.000000 0.141201 6.81350 0.00000 0.57845 0.203197 -0.000000 -0.141201 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.4378646858 eV energy without entropy= -687.4378646858 energy(sigma->0) = -687.43786469 d Force = 0.2761478E+00[-0.172E+00, 0.724E+00] d Energy = 0.2845888E+00-0.844E-02 d Force =-0.1071652E+03[-0.108E+03,-0.106E+03] d Ewald =-0.1412998E+03 0.341E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.284589 1 .order -0.281598 -0.733103 0.169906 (g-gl).g = 0.119E+01 g.g = 0.118E+01 gl.gl = 0.139E+01 g(Force) = 0.116E+01 g(Stress)= 0.215E-01 ortho = 0.458E-03 gamma = 0.85230 trial = 0.62184 opt step = 0.50670 (harmonic = 0.50484) maximal distance =0.03275882 next E = -687.453575 (d E = -0.30030) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3223960E-02 (-0.3148138E+00) number of electron 559.9999990 magnetization augmentation part 35.0808897 magnetization free energy = -0.675475722464E+03 energy without entropy= -0.675475722464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2192017E-02 (-0.8222812E-02) number of electron 559.9999990 magnetization augmentation part 35.1130569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8723 0.8723 free energy = -0.675477914482E+03 energy without entropy= -0.675477914482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1237598E-02 (-0.2572138E-03) number of electron 559.9999990 magnetization augmentation part 35.1139266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5017 1.0830 1.9204 free energy = -0.675476676884E+03 energy without entropy= -0.675476676884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3745314E-03 (-0.2020837E-03) number of electron 559.9999990 magnetization augmentation part 35.1051541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4132 2.2762 0.9817 0.9817 free energy = -0.675476302352E+03 energy without entropy= -0.675476302352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2543005E-05 (-0.3457879E-04) number of electron 559.9999990 magnetization augmentation part 35.1051541 magnetization free energy = -0.675476304895E+03 energy without entropy= -0.675476304895E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2923 2 -35.2923 3 -34.9765 4 -34.9765 5 -34.9793 6 -34.9793 7 -34.9793 8 -34.9793 9 -39.3221 10 -39.2791 11 -38.9904 12 -38.9904 13 -38.8465 14 -38.8465 15 -38.8465 16 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0.060197 15.23228 2.06960 6.45837 -0.056367 -0.016693 -0.060197 25.07300 6.09180 6.49781 -0.056367 0.016693 -0.060197 13.52010 6.09180 3.16004 0.056367 0.016693 0.060197 22.46721 3.31317 2.87416 0.077877 -0.063378 0.040563 16.12589 3.31317 6.78370 -0.077877 -0.063378 -0.040563 6.28517 4.84823 6.74426 -0.077877 0.063378 -0.040563 12.62649 4.84823 2.83472 0.077877 0.063378 0.040563 12.98785 0.00000 7.71710 0.147054 0.000000 -0.256491 5.92381 0.00000 1.86187 -0.147054 0.000000 0.256491 12.09434 0.00000 9.00608 -0.140543 0.000000 0.097952 6.81732 0.00000 0.57289 0.140543 0.000000 -0.097952 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.4536905342 eV energy without entropy= -687.4536905342 energy(sigma->0) = -687.45369053 d Force = 0.1631374E-01[ 0.817E-03, 0.318E-01] d Energy = 0.1582585E-01 0.488E-03 d Force = 0.1997085E+02[ 0.199E+02, 0.200E+02] d Ewald = 0.2629103E+02-0.632E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1010798E+00 (-0.2226829E+01) number of electron 560.0000011 magnetization augmentation part 35.2402276 magnetization free energy = -0.675577382156E+03 energy without entropy= -0.675577382156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2997366E-01 (-0.6791605E-01) number of electron 560.0000011 magnetization augmentation part 35.1899504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1909 1.1909 free energy = -0.675607355820E+03 energy without entropy= -0.675607355820E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1180651E-01 (-0.2847320E-02) number of electron 560.0000011 magnetization augmentation part 35.1955678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5317 1.0392 2.0242 free energy = -0.675595549312E+03 energy without entropy= -0.675595549312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1647068E-02 (-0.1149703E-02) number of electron 560.0000011 magnetization augmentation part 35.2070328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5301 2.4396 1.0753 1.0753 free energy = -0.675593902244E+03 energy without entropy= -0.675593902244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1711044E-03 (-0.2024684E-03) number of electron 560.0000011 magnetization augmentation part 35.2006080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 2.4215 1.1896 1.1896 0.8611 free energy = -0.675593731140E+03 energy without entropy= -0.675593731140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.4190738E-04 (-0.2907585E-04) number of electron 560.0000011 magnetization augmentation part 35.2006080 magnetization free energy = -0.675593689232E+03 energy without entropy= -0.675593689232E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3492 2 -35.3492 3 -35.0041 4 -35.0041 5 -35.0099 6 -35.0099 7 -35.0099 8 -35.0099 9 -39.4430 10 -39.3184 11 -39.0579 12 -39.0579 13 -38.8262 14 -38.8262 15 -38.8262 16 -38.8262 17 -94.9214 18 -94.9214 19 -94.9214 20 -94.9214 21 -94.6394 22 -94.6394 23 -94.6394 24 -94.6394 25 -93.8625 26 -93.8625 27 -93.6070 28 -93.6070 29 -93.3017 30 -93.3017 31 -93.3017 32 -93.3017 33 -74.2094 34 -74.2094 35 -74.2094 36 -74.2094 37 -74.3560 38 -74.3560 39 -74.3560 40 -74.3560 41 -74.4128 42 -74.4128 43 -74.4128 44 -74.4128 45 -74.5842 46 -74.5842 47 -74.5842 48 -74.5842 49 -74.3101 50 -74.3101 51 -74.3101 52 -74.3101 53 -74.3152 54 -74.3151 55 -74.3152 56 -74.3151 57 -74.5339 58 -74.5339 59 -74.5339 60 -74.5339 61 -74.0025 62 -74.0025 63 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0.287E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29562 0.00000 4.04558 0.103604 -0.000000 0.020084 5.60487 0.00000 5.54173 -0.103604 -0.000000 -0.020084 3.08372 0.00000 8.94058 0.005414 -0.000000 -0.029119 15.81677 0.00000 0.64673 -0.005414 -0.000000 0.029119 22.84786 5.01014 8.14070 -0.015994 -0.010628 -0.047567 15.71862 5.01014 1.53312 0.015994 -0.010628 0.047567 5.88563 3.16360 1.48987 0.015994 0.010628 0.047567 13.01486 3.16360 8.09745 -0.015994 0.010628 -0.047567 9.45025 0.00000 4.79366 0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.53375 4.08687 4.77203 0.000000 -0.000000 0.000000 14.36674 4.08687 4.81528 -0.000000 -0.000000 0.000000 19.47635 4.06089 2.43924 -0.041105 -0.042150 0.021623 19.09012 4.06089 7.23459 0.041105 -0.042150 -0.021623 9.25713 4.11284 7.19133 0.041105 0.042150 -0.021623 9.64336 4.11284 2.39598 -0.041105 0.042150 0.021623 21.17995 5.41816 5.00401 -0.251911 -0.419705 0.049742 17.38653 5.41816 4.66982 0.251911 -0.419705 -0.049742 7.55354 2.75558 4.62656 0.251911 0.419705 -0.049742 11.34695 2.75558 4.96075 -0.251911 0.419705 0.049742 16.96945 2.73723 9.45131 0.219485 -0.060684 -0.161699 21.59702 2.73723 0.22252 -0.219485 -0.060684 0.161699 11.76403 5.43650 0.17926 -0.219485 0.060684 0.161699 7.13646 5.43650 9.40805 0.219485 0.060684 -0.161699 3.95782 0.00000 2.62281 -0.031414 -0.000000 0.015647 14.94267 0.00000 6.96450 0.031414 -0.000000 -0.015647 2.25034 0.00000 5.91854 -0.114846 -0.000000 -0.080156 16.65015 0.00000 3.66878 0.114846 -0.000000 0.080156 23.07401 6.37722 1.39825 -0.039952 0.042275 0.027494 15.49247 6.37722 8.27558 0.039952 0.042275 -0.027494 5.65948 1.79651 8.23232 0.039952 -0.042275 -0.027494 13.24101 1.79651 1.35499 -0.039952 -0.042275 0.027494 20.37893 3.79251 8.79600 -0.080045 0.104433 -0.147767 18.18755 3.79251 0.87783 0.080045 0.104433 0.147767 8.35455 4.38122 0.83457 0.080045 -0.104433 0.147767 10.54594 4.38122 8.75274 -0.080045 -0.104433 -0.147767 20.76073 4.39545 4.03005 0.004731 0.101133 -0.013867 17.80574 4.39545 5.64377 -0.004731 0.101133 0.013867 7.97275 3.77829 5.60052 -0.004731 -0.101133 0.013867 10.92774 3.77829 3.98680 0.004731 -0.101133 -0.013867 20.63430 5.11400 6.34967 -0.050271 0.042124 0.084400 17.93218 5.11400 3.32416 0.050271 0.042124 -0.084400 8.09918 3.05974 3.28090 0.050271 -0.042124 -0.084400 10.80131 3.05974 6.30641 -0.050271 -0.042124 0.084400 20.74816 6.77222 4.58054 -0.161048 0.421467 -0.126059 17.81832 6.77222 5.09329 0.161048 0.421467 0.126059 7.98533 1.40152 5.05003 0.161048 -0.421467 0.126059 10.91516 1.40152 4.53728 -0.161048 -0.421467 -0.126059 20.33804 1.40885 9.25075 -0.090435 -0.198815 -0.015096 18.22844 1.40885 0.42308 0.090435 -0.198815 0.015096 8.39544 6.76488 0.37982 0.090435 0.198815 0.015096 10.50505 6.76488 9.20749 -0.090435 0.198815 -0.015096 21.05624 3.00664 1.59511 -0.037422 -0.021561 0.133132 17.51024 3.00664 8.07871 0.037422 -0.021561 -0.133132 7.67725 5.16710 8.03546 0.037422 0.021561 -0.133132 11.22325 5.16710 1.55186 -0.037422 0.021561 0.133132 22.66272 5.45191 5.09965 0.442853 0.028054 0.017317 15.90376 5.45191 4.57417 -0.442853 0.028054 -0.017317 6.07077 2.72182 4.53092 -0.442853 -0.028054 -0.017317 12.82972 2.72182 5.05640 0.442853 -0.028054 0.017317 3.39575 2.71395 0.18490 0.488121 -0.046911 0.002144 15.50474 2.71395 9.40241 -0.488121 -0.046911 -0.002144 25.33774 5.45978 9.44567 -0.488121 0.046911 -0.002144 13.22874 5.45978 0.22816 0.488121 0.046911 0.002144 0.61289 0.00000 2.04992 0.175098 -0.000000 0.311724 18.28760 0.00000 7.53740 -0.175098 -0.000000 -0.311724 9.73143 0.00000 6.93105 0.424108 -0.000000 -0.395082 9.16906 0.00000 2.65626 -0.424108 -0.000000 0.395082 3.67062 2.81126 6.22799 0.288180 0.286567 0.084769 15.22987 2.81126 3.35933 -0.288180 0.286567 -0.084769 25.06286 5.36248 3.40258 -0.288180 -0.286567 -0.084769 13.50362 5.36248 6.27124 0.288180 -0.286567 0.084769 20.04525 5.80628 1.49195 0.178811 0.057155 0.081019 18.52123 5.80628 8.18187 -0.178811 0.057155 -0.081019 8.68824 2.36746 8.13862 -0.178811 -0.057155 -0.081019 10.21225 2.36746 1.44870 0.178811 -0.057155 0.081019 19.57703 2.22897 6.28325 0.029179 0.327964 0.038922 18.98945 2.22897 3.39058 -0.029179 0.327964 -0.038922 9.15646 5.94477 3.34732 -0.029179 -0.327964 -0.038922 9.74403 5.94477 6.23999 0.029179 -0.327964 0.038922 3.60797 3.05206 3.26446 0.137212 -0.163538 0.019400 15.29252 3.05206 6.32286 -0.137212 -0.163538 -0.019400 25.12551 5.12168 6.36611 -0.137212 0.163538 -0.019400 13.44097 5.12168 3.30771 0.137212 0.163538 0.019400 12.04386 0.00000 8.03108 0.218264 -0.000000 0.042482 6.85663 0.00000 1.55623 -0.218264 -0.000000 -0.042482 1.56976 0.00000 2.27967 0.282382 -0.000000 -0.134210 17.33073 0.00000 7.30765 -0.282382 -0.000000 0.134210 0.14500 0.00000 2.90110 -0.160557 -0.000000 0.171990 18.75549 0.00000 6.68621 0.160557 -0.000000 -0.171990 10.70265 0.00000 7.24522 -0.218216 -0.000000 0.249710 8.19784 0.00000 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20.43888 1.76033 6.26958 -0.013352 -0.035147 0.030567 18.12759 1.76033 3.40425 0.013352 -0.035147 -0.030567 8.29460 6.41340 3.36099 0.013352 0.035147 -0.030567 10.60589 6.41340 6.22632 -0.013352 0.035147 0.030567 18.95597 1.62751 6.73069 -0.022115 0.191691 0.314319 19.61051 1.62751 2.94314 0.022115 0.191691 -0.314319 9.77751 6.54622 2.89988 0.022115 -0.191691 -0.314319 9.12298 6.54622 6.68743 -0.022115 -0.191691 0.314319 3.67704 2.07447 3.12386 0.054831 0.080409 0.078201 15.22345 2.07447 6.46345 -0.054831 0.080409 -0.078201 25.05644 6.09927 6.50671 -0.054831 -0.080409 -0.078201 13.51004 6.09927 3.16712 0.054831 -0.080409 0.078201 22.45166 3.31202 2.88326 -0.224020 0.058135 -0.116118 16.11482 3.31202 6.79056 0.224020 0.058135 0.116118 6.28183 4.86171 6.74731 0.224020 -0.058135 0.116118 12.61866 4.86171 2.84001 -0.224020 -0.058135 -0.116118 12.98318 0.00000 7.72208 0.124805 -0.000000 -0.271712 5.91731 0.00000 1.86523 -0.124805 -0.000000 0.271712 12.09089 0.00000 9.00923 -0.160521 -0.000000 0.179181 6.80960 0.00000 0.57808 0.160521 -0.000000 -0.179181 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.5626476097 eV energy without entropy= -687.5626476097 energy(sigma->0) = -687.56264761 d Force = 0.1015934E+00[-0.244E-01, 0.228E+00] d Energy = 0.1089571E+00-0.736E-02 d Force =-0.7459501E+02[-0.755E+02,-0.737E+02] d Ewald =-0.8280414E+02 0.821E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.108957 1 .order -0.107942 -0.232307 0.016423 (g-gl).g = 0.374E+00 g.g = 0.388E+00 gl.gl = 0.118E+01 g(Force) = 0.382E+00 g(Stress)= 0.639E-02 ortho =-0.161E-02 gamma = 0.31720 trial = 0.59882 opt step = 0.56016 (harmonic = 0.55928) maximal distance =0.02152883 next E = -687.563177 (d E = -0.10949) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.1891400E-03 (-0.9131994E-02) number of electron 560.0000010 magnetization augmentation part 35.1918600 magnetization free energy = -0.675593542000E+03 energy without entropy= -0.675593542000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1209770E-03 (-0.2779379E-03) number of electron 560.0000010 magnetization augmentation part 35.1955259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1438 1.1438 free energy = -0.675593662977E+03 energy without entropy= -0.675593662977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4542103E-04 (-0.9111210E-05) number of electron 560.0000010 magnetization augmentation part 35.1955259 magnetization free energy = -0.675593617556E+03 energy without entropy= -0.675593617556E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3517 2 -35.3517 3 -35.0038 4 -35.0038 5 -35.0104 6 -35.0104 7 -35.0104 8 -35.0104 9 -39.4403 10 -39.3122 11 -39.0570 12 -39.0570 13 -38.8223 14 -38.8223 15 -38.8223 16 -38.8223 17 -94.9236 18 -94.9236 19 -94.9236 20 -94.9236 21 -94.6398 22 -94.6398 23 -94.6398 24 -94.6398 25 -93.8622 26 -93.8622 27 -93.6083 28 -93.6083 29 -93.3012 30 -93.3012 31 -93.3012 32 -93.3012 33 -74.2104 34 -74.2104 35 -74.2104 36 -74.2104 37 -74.3639 38 -74.3639 39 -74.3639 40 -74.3639 41 -74.4172 42 -74.4172 43 -74.4172 44 -74.4172 45 -74.5778 46 -74.5778 47 -74.5778 48 -74.5778 49 -74.3082 50 -74.3083 51 -74.3082 52 -74.3083 53 -74.3170 54 -74.3170 55 -74.3170 56 -74.3170 57 -74.5314 58 -74.5314 59 -74.5314 60 -74.5314 61 -74.0001 62 -74.0001 63 -74.0001 64 -74.0001 65 -76.5102 66 -76.5102 67 -75.9527 68 -75.9527 69 -75.1624 70 -75.1624 71 -75.1624 72 -75.1624 73 -74.8297 74 -74.8297 75 -74.8297 76 -74.8297 77 -75.1329 78 -75.1329 79 -75.1329 80 -75.1329 81 -75.1817 82 -75.1817 83 -75.1817 84 -75.1817 85 -75.4902 86 -75.4902 87 -39.7407 88 -39.7407 89 -40.6489 90 -40.6489 91 -38.5857 92 -38.5857 93 -40.4287 94 -40.4287 95 -38.2889 96 -38.2888 97 -38.2889 98 -38.2888 99 -38.8401 100 -38.8400 101 -38.8401 102 -38.8400 103 -38.1775 104 -38.1774 105 -38.1775 106 -38.1774 107 -38.9346 108 -38.9345 109 -38.9346 110 -38.9345 111 -38.7952 112 -38.7953 113 -38.7952 114 -38.7953 115 -39.2020 116 -39.2021 117 -39.2020 118 -39.2021 119 -38.6683 120 -38.6682 121 -38.6683 122 -38.6682 123 -38.5460 124 -38.5459 125 -38.5460 126 -38.5459 127 -38.9405 128 -38.9405 129 -39.1061 130 -39.1061 E-fermi : -0.1001 XC(G=0): -8.5338 alpha+bet : -7.7120 Fermi energy: -0.1001249458 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0728 2.00000 2 -28.0728 2.00000 3 -27.7449 2.00000 4 -27.7424 2.00000 5 -27.7420 2.00000 6 -27.7392 2.00000 7 -27.7352 2.00000 8 -27.7350 2.00000 9 -23.4242 2.00000 10 -23.4140 2.00000 11 -23.3628 2.00000 12 -23.3596 2.00000 13 -23.1331 2.00000 14 -23.1258 2.00000 15 -23.0760 2.00000 16 -23.0703 2.00000 17 -21.3170 2.00000 18 -21.3057 2.00000 19 -20.8388 2.00000 20 -20.8253 2.00000 21 -20.0597 2.00000 22 -20.0578 2.00000 23 -19.9523 2.00000 24 -19.9377 2.00000 25 -19.9329 2.00000 26 -19.8941 2.00000 27 -19.8915 2.00000 28 -19.8597 2.00000 29 -19.8454 2.00000 30 -19.8288 2.00000 31 -19.7621 2.00000 32 -19.7618 2.00000 33 -19.7145 2.00000 34 -19.7100 2.00000 35 -19.6651 2.00000 36 -19.6056 2.00000 37 -19.5774 2.00000 38 -19.5176 2.00000 39 -19.2674 2.00000 40 -19.2023 2.00000 41 -19.1871 2.00000 42 -19.1506 2.00000 43 -19.1415 2.00000 44 -19.1382 2.00000 45 -19.1193 2.00000 46 -19.1180 2.00000 47 -19.0914 2.00000 48 -19.0806 2.00000 49 -19.0610 2.00000 50 -19.0590 2.00000 51 -18.9706 2.00000 52 -18.9135 2.00000 53 -18.9115 2.00000 54 -18.9048 2.00000 55 -18.8625 2.00000 56 -18.8457 2.00000 57 -18.8235 2.00000 58 -18.8197 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5.41695 4.66941 0.228987 -0.369734 -0.048693 7.55413 2.75599 4.62640 0.228987 0.369734 -0.048693 11.34708 2.75599 4.96037 -0.228987 0.369734 0.048693 16.97044 2.73716 9.45084 0.198426 -0.067270 -0.150441 21.59776 2.73716 0.22196 -0.198426 -0.067270 0.150441 11.76427 5.43578 0.17895 -0.198426 0.067270 0.150441 7.13695 5.43578 9.40783 0.198426 0.067270 -0.150441 3.95812 0.00000 2.62262 -0.030816 -0.000000 0.016268 14.94309 0.00000 6.96415 0.030816 -0.000000 -0.016268 2.25070 0.00000 5.91871 -0.113596 -0.000000 -0.080947 16.65052 0.00000 3.66807 0.113596 -0.000000 0.080947 23.07534 6.37647 1.39756 -0.040877 0.043684 0.027178 15.49286 6.37647 8.27523 0.040877 0.043684 -0.027178 5.65937 1.79647 8.23222 0.040877 -0.043684 -0.027178 13.24185 1.79647 1.35455 -0.040877 -0.043684 0.027178 20.37954 3.79273 8.79499 -0.070984 0.084793 -0.128842 18.18866 3.79273 0.87781 0.070984 0.084793 0.128842 8.35517 4.38021 0.83479 0.070984 -0.084793 0.128842 10.54604 4.38021 8.75198 -0.070984 -0.084793 -0.128842 20.76154 4.39466 4.02926 0.006124 0.103042 -0.009026 17.80666 4.39466 5.64354 -0.006124 0.103042 0.009026 7.97317 3.77828 5.60053 -0.006124 -0.103042 0.009026 10.92804 3.77828 3.98625 0.006124 -0.103042 -0.009026 20.63529 5.11335 6.34930 -0.050408 0.040796 0.075829 17.93291 5.11335 3.32350 0.050408 0.040796 -0.075829 8.09942 3.05959 3.28049 0.050408 -0.040796 -0.075829 10.80180 3.05959 6.30629 -0.050408 -0.040796 0.075829 20.74902 6.77219 4.57980 -0.148088 0.377518 -0.115554 17.81918 6.77219 5.09300 0.148088 0.377518 0.115554 7.98568 1.40075 5.04999 0.148088 -0.377518 0.115554 10.91553 1.40075 4.53679 -0.148088 -0.377518 -0.115554 20.33872 1.40820 9.24988 -0.080946 -0.170980 -0.006909 18.22948 1.40820 0.42292 0.080946 -0.170980 0.006909 8.39598 6.76473 0.37991 0.080946 0.170980 0.006909 10.50523 6.76473 9.20687 -0.080946 0.170980 -0.006909 21.05713 3.00655 1.59474 -0.033211 -0.023535 0.122248 17.51106 3.00655 8.07806 0.033211 -0.023535 -0.122248 7.67757 5.16639 8.03505 0.033211 0.023535 -0.122248 11.22364 5.16639 1.55173 -0.033211 0.023535 0.122248 22.66408 5.45130 5.09915 0.411358 0.025731 0.013566 15.90411 5.45130 4.57365 -0.411358 0.025731 -0.013566 6.07062 2.72164 4.53064 -0.411358 -0.025731 -0.013566 12.83059 2.72164 5.05614 0.411358 -0.025731 0.013566 3.39626 2.71382 0.18488 0.453845 -0.045923 -0.000018 15.50496 2.71382 9.40190 -0.453845 -0.045923 0.000018 25.33845 5.45912 9.44491 -0.453845 0.045923 0.000018 13.22975 5.45912 0.22789 0.453845 0.045923 -0.000018 0.61257 0.00000 2.04966 0.180851 -0.000000 0.313558 18.28864 0.00000 7.53711 -0.180851 -0.000000 -0.313558 9.73163 0.00000 6.93038 0.391163 -0.000000 -0.365396 9.16958 0.00000 2.65639 -0.391163 -0.000000 0.365396 3.67095 2.81115 6.22800 0.260586 0.265307 0.069344 15.23026 2.81115 3.35877 -0.260586 0.265307 -0.069344 25.06376 5.36178 3.40178 -0.260586 -0.265307 -0.069344 13.50444 5.36178 6.27101 0.260586 -0.265307 0.069344 20.04621 5.80608 1.49115 0.175516 0.058869 0.083788 18.52199 5.80608 8.18165 -0.175516 0.058869 -0.083788 8.68849 2.36685 8.13864 -0.175516 -0.058869 -0.083788 10.21272 2.36685 1.44813 0.175516 -0.058869 0.083788 19.57755 2.22843 6.28215 0.036718 0.302060 0.050535 18.99064 2.22843 3.39064 -0.036718 0.302060 -0.050535 9.15715 5.94450 3.34763 -0.036718 -0.302060 -0.050535 9.74406 5.94450 6.23914 0.036718 -0.302060 0.050535 3.60826 3.05155 3.26457 0.117673 -0.150685 0.009072 15.29295 3.05155 6.32220 -0.117673 -0.150685 -0.009072 25.12644 5.12139 6.36521 -0.117673 0.150685 -0.009072 13.44175 5.12139 3.30758 0.117673 0.150685 0.009072 12.04423 0.00000 8.03077 0.215627 -0.000000 0.046530 6.85699 0.00000 1.55601 -0.215627 -0.000000 -0.046530 1.56968 0.00000 2.27915 0.272323 -0.000000 -0.132959 17.33154 0.00000 7.30763 -0.272323 -0.000000 0.132959 0.14431 0.00000 2.90074 -0.155645 -0.000000 0.169245 18.75690 0.00000 6.68604 0.155645 -0.000000 -0.169245 10.70254 0.00000 7.24390 -0.207448 -0.000000 0.254954 8.19868 0.00000 2.34287 0.207448 -0.000000 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-0.034678 -0.023231 0.030381 18.12808 1.75994 3.40376 0.034678 -0.023231 -0.030381 8.29459 6.41299 3.36075 0.034678 0.023231 -0.030381 10.60662 6.41299 6.22602 -0.034678 0.023231 0.030381 18.95665 1.62587 6.72943 -0.007883 0.211836 0.304749 19.61154 1.62587 2.94337 0.007883 0.211836 -0.304749 9.77805 6.54707 2.90036 0.007883 -0.211836 -0.304749 9.12316 6.54707 6.68642 -0.007883 -0.211836 0.304749 3.67720 2.07415 3.12365 0.054535 0.074874 0.077124 15.22402 2.07415 6.46312 -0.054535 0.074874 -0.077124 25.05751 6.09878 6.50613 -0.054535 -0.074874 -0.077124 13.51069 6.09878 3.16666 0.054535 -0.074874 0.077124 22.45266 3.31210 2.88268 -0.205531 0.050121 -0.106320 16.11554 3.31210 6.79012 0.205531 0.050121 0.106320 6.28204 4.86084 6.74711 0.205531 -0.050121 0.106320 12.61917 4.86084 2.83967 -0.205531 -0.050121 -0.106320 12.98348 0.00000 7.72176 0.127481 -0.000000 -0.270937 5.91773 0.00000 1.86502 -0.127481 -0.000000 0.270937 12.09111 0.00000 9.00903 -0.159426 -0.000000 0.174457 6.81010 0.00000 0.57774 0.159426 -0.000000 -0.174457 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.5631438294 eV energy without entropy= -687.5631438294 energy(sigma->0) = -687.56314383 d Force = 0.1064973E-02[ 0.552E-03, 0.158E-02] d Energy = 0.4962197E-03 0.569E-03 d Force = 0.4862592E+01[ 0.486E+01, 0.487E+01] d Ewald = 0.5395348E+01-0.533E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1347844E+00 (-0.7966417E+00) number of electron 560.0000018 magnetization augmentation part 35.2570559 magnetization free energy = -0.675728447397E+03 energy without entropy= -0.675728447397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2183937E-02 (-0.2011516E-01) number of electron 560.0000018 magnetization augmentation part 35.1946467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0830 1.0830 free energy = -0.675730631334E+03 energy without entropy= -0.675730631334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2977879E-02 (-0.8063097E-03) number of electron 560.0000018 magnetization augmentation part 35.1825907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 1.0642 1.5628 free energy = -0.675727653455E+03 energy without entropy= -0.675727653455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.5220763E-03 (-0.2476401E-03) number of electron 560.0000018 magnetization augmentation part 35.1942922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 1.9824 1.0497 1.0497 free energy = -0.675727131379E+03 energy without entropy= -0.675727131379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.4064506E-04 (-0.3479739E-04) number of electron 560.0000018 magnetization augmentation part 35.1942922 magnetization free energy = -0.675727090734E+03 energy without entropy= -0.675727090734E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3631 2 -35.3631 3 -35.0212 4 -35.0212 5 -35.0208 6 -35.0208 7 -35.0208 8 -35.0208 9 -39.4374 10 -39.3627 11 -39.0748 12 -39.0748 13 -38.8529 14 -38.8529 15 -38.8529 16 -38.8529 17 -94.9321 18 -94.9321 19 -94.9321 20 -94.9321 21 -94.6545 22 -94.6545 23 -94.6545 24 -94.6545 25 -93.8675 26 -93.8675 27 -93.6194 28 -93.6194 29 -93.3026 30 -93.3026 31 -93.3026 32 -93.3026 33 -74.2123 34 -74.2123 35 -74.2123 36 -74.2123 37 -74.3811 38 -74.3811 39 -74.3811 40 -74.3811 41 -74.4415 42 -74.4415 43 -74.4415 44 -74.4415 45 -74.5707 46 -74.5707 47 -74.5707 48 -74.5707 49 -74.3386 50 -74.3386 51 -74.3386 52 -74.3386 53 -74.3487 54 -74.3487 55 -74.3487 56 -74.3487 57 -74.5295 58 -74.5294 59 -74.5295 60 -74.5294 61 -73.9968 62 -73.9968 63 -73.9968 64 -73.9968 65 -76.5035 66 -76.5035 67 -75.9309 68 -75.9309 69 -75.1840 70 -75.1840 71 -75.1840 72 -75.1840 73 -74.8334 74 -74.8334 75 -74.8334 76 -74.8334 77 -75.1693 78 -75.1693 79 -75.1693 80 -75.1693 81 -75.1949 82 -75.1949 83 -75.1949 84 -75.1949 85 -75.4907 86 -75.4907 87 -39.7507 88 -39.7507 89 -40.6275 90 -40.6275 91 -38.5676 92 -38.5676 93 -40.3516 94 -40.3516 95 -38.3124 96 -38.3123 97 -38.3124 98 -38.3123 99 -38.8526 100 -38.8526 101 -38.8526 102 -38.8526 103 -38.1886 104 -38.1886 105 -38.1886 106 -38.1886 107 -38.9083 108 -38.9083 109 -38.9083 110 -38.9083 111 -38.8583 112 -38.8584 113 -38.8583 114 -38.8584 115 -39.2326 116 -39.2328 117 -39.2326 118 -39.2328 119 -38.6933 120 -38.6933 121 -38.6933 122 -38.6933 123 -38.5490 124 -38.5488 125 -38.5490 126 -38.5488 127 -38.9302 128 -38.9302 129 -39.1004 130 -39.1004 E-fermi : -0.1153 XC(G=0): -8.5254 alpha+bet : -7.6982 Fermi energy: -0.1153104643 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0843 2.00000 2 -28.0843 2.00000 3 -27.7603 2.00000 4 -27.7595 2.00000 5 -27.7526 2.00000 6 -27.7516 2.00000 7 -27.7459 2.00000 8 -27.7458 2.00000 9 -23.4279 2.00000 10 -23.4180 2.00000 11 -23.3661 2.00000 12 -23.3630 2.00000 13 -23.1493 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2.72498 4.53260 -0.298124 -0.028785 -0.032060 12.83369 2.72498 5.05754 0.298124 -0.028785 0.032060 3.39935 2.71644 0.18469 0.329360 -0.052596 0.011350 15.50292 2.71644 9.40545 -0.329360 -0.052596 -0.011350 25.33652 5.46969 9.44937 -0.329360 0.052596 -0.011350 13.23295 5.46969 0.22860 0.329360 0.052596 0.011350 0.61773 0.00000 2.05608 0.077607 0.000000 0.252187 18.28454 0.00000 7.53406 -0.077607 0.000000 -0.252187 9.73852 0.00000 6.93087 0.244673 0.000000 -0.178284 9.16375 0.00000 2.65927 -0.244673 0.000000 0.178284 3.67248 2.81772 6.22902 0.215834 0.213541 0.056344 15.22980 2.81772 3.36112 -0.215834 0.213541 -0.056344 25.06339 5.36841 3.40504 -0.215834 -0.213541 -0.056344 13.50608 5.36841 6.27293 0.215834 -0.213541 0.056344 20.04901 5.81306 1.49684 0.072120 0.080458 0.121891 18.52046 5.81306 8.18113 -0.072120 0.080458 -0.121891 8.68686 2.37307 8.13721 -0.072120 -0.080458 -0.121891 10.21542 2.37307 1.45293 0.072120 -0.080458 0.121891 19.58144 2.23868 6.29043 -0.057374 0.368040 0.015027 18.98803 2.23868 3.38754 0.057374 0.368040 -0.015027 9.15443 5.94745 3.34362 0.057374 -0.368040 -0.015027 9.74785 5.94745 6.24652 -0.057374 -0.368040 0.015027 3.60855 3.05629 3.26363 0.077502 -0.097404 0.009292 15.29373 3.05629 6.32651 -0.077502 -0.097404 -0.009292 25.12733 5.12984 6.37042 -0.077502 0.097404 -0.009292 13.44214 5.12984 3.30755 0.077502 0.097404 0.009292 12.04833 0.00000 8.03351 0.218099 0.000000 0.059534 6.85395 0.00000 1.55663 -0.218099 0.000000 -0.059534 1.57437 0.00000 2.28187 0.318164 0.000000 -0.097606 17.32790 0.00000 7.30827 -0.318164 0.000000 0.097606 0.14785 0.00000 2.90633 -0.129765 0.000000 0.171618 18.75443 0.00000 6.68381 0.129765 0.000000 -0.171618 10.70460 0.00000 7.25792 -0.158757 0.000000 0.197045 8.19767 0.00000 2.33222 0.158757 0.000000 -0.197045 9.18450 0.00000 7.72741 -0.081729 0.000000 0.062446 9.71777 0.00000 1.86273 0.081729 0.000000 -0.062446 4.33154 2.48543 6.91508 -0.138516 -0.000910 -0.119201 14.57074 2.48543 2.67506 0.138516 -0.000910 0.119201 24.40433 5.70070 2.71898 0.138516 0.000910 0.119201 14.16514 5.70070 6.95900 -0.138516 0.000910 -0.119201 3.09482 2.05422 6.00691 0.033765 -0.119393 -0.006565 15.80745 2.05422 3.58323 -0.033765 -0.119393 0.006565 25.64105 6.13191 3.62715 -0.033765 0.119393 0.006565 12.92842 6.13191 6.05082 0.033765 0.119393 -0.006565 21.01937 6.01168 1.45567 0.113439 -0.166295 -0.023827 17.55010 6.01168 8.22230 -0.113439 -0.166295 0.023827 7.71650 2.17445 8.17839 -0.113439 0.166295 0.023827 11.18578 2.17445 1.41175 0.113439 0.166295 -0.023827 19.66091 6.53048 2.03022 -0.128395 -0.177468 0.347871 18.90856 6.53048 7.64775 0.128395 -0.177468 -0.347871 9.07496 1.65565 7.60383 0.128395 0.177468 -0.347871 9.82731 1.65565 1.98631 -0.128395 0.177468 0.347871 20.43748 1.76436 6.27227 0.081833 -0.074661 0.029450 18.13198 1.76436 3.40570 -0.081833 -0.074661 -0.029450 8.29839 6.42177 3.36179 -0.081833 0.074661 -0.029450 10.60389 6.42177 6.22835 0.081833 0.074661 0.029450 18.95831 1.64390 6.74258 -0.047570 0.128184 0.318925 19.61115 1.64390 2.93539 0.047570 0.128184 -0.318925 9.77756 6.54223 2.89147 0.047570 -0.128184 -0.318925 9.12472 6.54223 6.69867 -0.047570 -0.128184 0.318925 3.67787 2.07943 3.12636 0.056121 0.037514 0.068256 15.22440 2.07943 6.46378 -0.056121 0.037514 -0.068256 25.05800 6.10669 6.50770 -0.056121 -0.037514 -0.068256 13.51147 6.10669 3.17027 0.056121 -0.037514 0.068256 22.45101 3.31473 2.88388 -0.162067 0.039039 -0.085312 16.11845 3.31473 6.79409 0.162067 0.039039 0.085312 6.28486 4.87139 6.75017 0.162067 -0.039039 0.085312 12.61742 4.87139 2.83997 -0.162067 -0.039039 -0.085312 12.98739 0.00000 7.72024 0.088344 0.000000 -0.224052 5.91489 0.00000 1.86990 -0.088344 0.000000 0.224052 12.09138 0.00000 9.01260 -0.122905 0.000000 0.133678 6.81090 0.00000 0.57754 0.122905 0.000000 -0.133678 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.6778183629 eV energy without entropy= -687.6778183629 energy(sigma->0) = -687.67781836 d Force = 0.1020949E+00[ 0.899E-01, 0.114E+00] d Energy = 0.1146745E+00-0.126E-01 d Force =-0.1557990E+02[-0.156E+02,-0.155E+02] d Ewald =-0.2931747E+02 0.137E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.114675 1 .order -0.114480 -0.126820 -0.102139 (g-gl).g = 0.469E+00 g.g = 0.469E+00 gl.gl = 0.388E+00 g(Force) = 0.438E+00 g(Stress)= 0.313E-01 ortho =-0.168E-02 gamma = 1.20826 trial = 0.27143 opt step = 1.08574 (harmonic = 1.39476) maximal distance =0.06151438 next E = -687.888974 (d E = -0.32583) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2617459E+00 (-0.7165170E+01) number of electron 560.0000057 magnetization augmentation part 35.3859501 magnetization free energy = -0.675988877278E+03 energy without entropy= -0.675988877278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2441026E-01 (-0.1781414E+00) number of electron 560.0000056 magnetization augmentation part 35.2005983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0917 1.0917 free energy = -0.676013287537E+03 energy without entropy= -0.676013287537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2723835E-01 (-0.7581041E-02) number of electron 560.0000056 magnetization augmentation part 35.1585677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2987 1.0637 1.5336 free energy = -0.675986049190E+03 energy without entropy= -0.675986049190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4430330E-02 (-0.2070925E-02) number of electron 560.0000056 magnetization augmentation part 35.1906462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 2.0026 1.0562 1.0562 free energy = -0.675981618860E+03 energy without entropy= -0.675981618860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2580256E-03 (-0.3260666E-03) number of electron 560.0000056 magnetization augmentation part 35.1955156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3692 2.1773 0.9679 1.1658 1.1658 free energy = -0.675981360834E+03 energy without entropy= -0.675981360834E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4933111E-04 (-0.4529230E-04) number of electron 560.0000056 magnetization augmentation part 35.1955156 magnetization free energy = -0.675981311503E+03 energy without entropy= -0.675981311503E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3966 2 -35.3966 3 -35.0761 4 -35.0761 5 -35.0508 6 -35.0508 7 -35.0508 8 -35.0508 9 -39.4273 10 -39.5267 11 -39.1266 12 -39.1266 13 -38.9456 14 -38.9456 15 -38.9456 16 -38.9456 17 -94.9571 18 -94.9571 19 -94.9571 20 -94.9571 21 -94.7020 22 -94.7020 23 -94.7020 24 -94.7020 25 -93.8855 26 -93.8855 27 -93.6594 28 -93.6594 29 -93.3060 30 -93.3059 31 -93.3060 32 -93.3059 33 -74.2239 34 -74.2239 35 -74.2239 36 -74.2239 37 -74.4310 38 -74.4310 39 -74.4310 40 -74.4310 41 -74.5094 42 -74.5094 43 -74.5094 44 -74.5094 45 -74.5527 46 -74.5527 47 -74.5527 48 -74.5527 49 -74.4356 50 -74.4356 51 -74.4356 52 -74.4356 53 -74.4440 54 -74.4440 55 -74.4440 56 -74.4440 57 -74.5217 58 -74.5216 59 -74.5217 60 -74.5216 61 -73.9874 62 -73.9874 63 -73.9874 64 -73.9874 65 -76.4832 66 -76.4832 67 -75.8558 68 -75.8558 69 -75.2487 70 -75.2487 71 -75.2487 72 -75.2487 73 -74.8364 74 -74.8364 75 -74.8364 76 -74.8364 77 -75.2830 78 -75.2830 79 -75.2830 80 -75.2830 81 -75.2330 82 -75.2330 83 -75.2330 84 -75.2330 85 -75.4852 86 -75.4852 87 -39.7786 88 -39.7786 89 -40.5665 90 -40.5665 91 -38.4922 92 -38.4922 93 -40.1066 94 -40.1066 95 -38.3828 96 -38.3827 97 -38.3828 98 -38.3827 99 -38.8900 100 -38.8901 101 -38.8900 102 -38.8901 103 -38.2147 104 -38.2146 105 -38.2147 106 -38.2146 107 -38.8185 108 -38.8185 109 -38.8185 110 -38.8185 111 -39.0521 112 -39.0523 113 -39.0521 114 -39.0523 115 -39.3359 116 -39.3359 117 -39.3359 118 -39.3359 119 -38.7702 120 -38.7702 121 -38.7702 122 -38.7702 123 -38.5530 124 -38.5528 125 -38.5530 126 -38.5528 127 -38.8909 128 -38.8909 129 -39.0748 130 -39.0748 E-fermi : -0.2595 XC(G=0): -8.5003 alpha+bet : -7.6570 Fermi energy: -0.2594821170 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1166 2.00000 2 -28.1166 2.00000 3 -27.8128 2.00000 4 -27.8126 2.00000 5 -27.7816 2.00000 6 -27.7815 2.00000 7 -27.7754 2.00000 8 -27.7754 2.00000 9 -23.4409 2.00000 10 -23.4317 2.00000 11 -23.3775 2.00000 12 -23.3748 2.00000 13 -23.2048 2.00000 14 -23.1974 2.00000 15 -23.1459 2.00000 16 -23.1403 2.00000 17 -21.2713 2.00000 18 -21.2612 2.00000 19 -20.6865 2.00000 20 -20.6734 2.00000 21 -20.1558 2.00000 22 -20.1054 2.00000 23 -20.1024 2.00000 24 -20.0533 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2.00000 125 -7.1450 2.00000 126 -7.0418 2.00000 127 -7.0010 2.00000 128 -6.9846 2.00000 129 -6.8117 2.00000 130 -6.7953 2.00000 131 -6.7238 2.00000 132 -6.7057 2.00000 133 -6.6397 2.00000 134 -6.6356 2.00000 135 -6.6260 2.00000 136 -6.5065 2.00000 137 -6.4352 2.00000 138 -6.4268 2.00000 139 -6.3517 2.00000 140 -6.3104 2.00000 141 -6.2779 2.00000 142 -6.2521 2.00000 143 -6.1802 2.00000 144 -6.1780 2.00000 145 -6.0145 2.00000 146 -5.9881 2.00000 147 -5.9583 2.00000 148 -5.9197 2.00000 149 -5.8866 2.00000 150 -5.8073 2.00000 151 -5.7800 2.00000 152 -5.7567 2.00000 153 -5.4547 2.00000 154 -5.4253 2.00000 155 -5.1322 2.00000 156 -5.0772 2.00000 157 -5.0534 2.00000 158 -4.8682 2.00000 159 -4.8436 2.00000 160 -4.8113 2.00000 161 -4.8085 2.00000 162 -4.6206 2.00000 163 -4.5862 2.00000 164 -4.5639 2.00000 165 -4.5117 2.00000 166 -4.3946 2.00000 167 -4.3252 2.00000 168 -4.1969 2.00000 169 -4.1486 2.00000 170 -4.0270 2.00000 171 -3.7739 2.00000 172 -3.7610 2.00000 173 -3.6528 2.00000 174 -3.6458 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2.00000 225 -1.9816 2.00000 226 -1.9777 2.00000 227 -1.9600 2.00000 228 -1.9369 2.00000 229 -1.7998 2.00000 230 -1.7817 2.00000 231 -1.7533 2.00000 232 -1.7276 2.00000 233 -1.6903 2.00000 234 -1.6584 2.00000 235 -1.6538 2.00000 236 -1.6316 2.00000 237 -1.5920 2.00000 238 -1.5590 2.00000 239 -1.5391 2.00000 240 -1.5224 2.00000 241 -1.4806 2.00000 242 -1.4445 2.00000 243 -1.3799 2.00000 244 -1.3779 2.00000 245 -1.2865 2.00000 246 -1.2488 2.00000 247 -1.2357 2.00000 248 -1.2280 2.00000 249 -1.1439 2.00000 250 -1.1436 2.00000 251 -1.1147 2.00000 252 -1.0992 2.00000 253 -1.0944 2.00000 254 -1.0625 2.00000 255 -1.0494 2.00000 256 -1.0213 2.00000 257 -1.0177 2.00000 258 -1.0061 2.00000 259 -0.9693 2.00000 260 -0.9290 2.00000 261 -0.9263 2.00000 262 -0.9196 2.00000 263 -0.9141 2.00000 264 -0.8883 2.00000 265 -0.8656 2.00000 266 -0.8091 2.00000 267 -0.8086 2.00000 268 -0.7919 2.00000 269 -0.7811 2.00000 270 -0.7589 2.00000 271 -0.7508 2.00000 272 -0.7022 2.00000 273 -0.7002 2.00000 274 -0.6902 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2.09531 6.46576 -0.062088 -0.073326 -0.043117 25.05946 6.13040 6.51239 -0.062088 0.073326 -0.043117 13.51382 6.13040 3.18111 0.062088 0.073326 0.043117 22.44607 3.32260 2.88749 -0.033087 0.008213 -0.023765 16.12721 3.32260 6.80601 0.033087 0.008213 0.023765 6.29331 4.90311 6.75937 0.033087 -0.008213 0.023765 12.61216 4.90311 2.84086 -0.033087 -0.008213 -0.023765 12.99911 0.00000 7.71567 -0.027933 -0.000000 -0.083480 5.90637 0.00000 1.88456 0.027933 -0.000000 0.083480 12.09218 0.00000 9.02331 -0.012012 -0.000000 0.012572 6.81330 0.00000 0.57693 0.012012 -0.000000 -0.012572 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8736962548 eV energy without entropy= -687.8736962548 energy(sigma->0) = -687.87369625 d Force = 0.1616591E+00[ 0.533E-01, 0.270E+00] d Energy = 0.1958779E+00-0.342E-01 d Force =-0.4732518E+02[-0.476E+02,-0.470E+02] d Ewald =-0.8838941E+02 0.411E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1449363E+00 (-0.1517997E+01) number of electron 560.0000047 magnetization augmentation part 35.2270045 magnetization free energy = -0.676126297130E+03 energy without entropy= -0.676126297130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1599349E-01 (-0.3957252E-01) number of electron 560.0000047 magnetization augmentation part 35.1598836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2096 1.2096 free energy = -0.676142290619E+03 energy without entropy= -0.676142290619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6604299E-02 (-0.1771090E-02) number of electron 560.0000047 magnetization augmentation part 35.1314777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5880 1.0771 2.0989 free energy = -0.676135686320E+03 energy without entropy= -0.676135686320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1406851E-02 (-0.5947397E-03) number of electron 560.0000047 magnetization augmentation part 35.1454591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5333 2.5045 1.0478 1.0478 free energy = -0.676134279469E+03 energy without entropy= -0.676134279469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.3887484E-04 (-0.1000053E-03) number of electron 560.0000047 magnetization augmentation part 35.1502075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4254 2.3388 0.9044 1.2293 1.2293 free energy = -0.676134240594E+03 energy without entropy= -0.676134240594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.4609721E-04 (-0.1811158E-04) number of electron 560.0000047 magnetization augmentation part 35.1502075 magnetization free energy = -0.676134194497E+03 energy without entropy= -0.676134194497E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4298 2 -35.4298 3 -35.1021 4 -35.1021 5 -35.0886 6 -35.0886 7 -35.0886 8 -35.0886 9 -39.4358 10 -39.4748 11 -39.1699 12 -39.1699 13 -38.9356 14 -38.9356 15 -38.9356 16 -38.9356 17 -94.9817 18 -94.9817 19 -94.9817 20 -94.9817 21 -94.7334 22 -94.7334 23 -94.7334 24 -94.7334 25 -93.9078 26 -93.9078 27 -93.6908 28 -93.6908 29 -93.3264 30 -93.3264 31 -93.3264 32 -93.3264 33 -74.2694 34 -74.2694 35 -74.2694 36 -74.2694 37 -74.4204 38 -74.4204 39 -74.4204 40 -74.4204 41 -74.5094 42 -74.5094 43 -74.5094 44 -74.5094 45 -74.5697 46 -74.5697 47 -74.5697 48 -74.5697 49 -74.3776 50 -74.3776 51 -74.3776 52 -74.3776 53 -74.4376 54 -74.4376 55 -74.4376 56 -74.4376 57 -74.5719 58 -74.5719 59 -74.5719 60 -74.5719 61 -74.0824 62 -74.0824 63 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0.237857 20.42780 1.78023 6.28425 -0.013928 0.046377 0.032634 18.13825 1.78023 3.41202 0.013928 0.046377 -0.032634 8.30625 6.46461 3.36514 0.013928 -0.046377 -0.032634 10.59580 6.46461 6.23736 -0.013928 -0.046377 0.032634 18.95864 1.71661 6.79910 -0.012778 0.022083 0.233629 19.60741 1.71661 2.89717 0.012778 0.022083 -0.233629 9.77541 6.52823 2.85028 0.012778 -0.022083 -0.233629 9.12664 6.52823 6.75221 -0.012778 -0.022083 0.233629 3.68047 2.10120 3.13761 0.046736 -0.007073 0.046074 15.22158 2.10120 6.46489 -0.046736 -0.007073 -0.046074 25.05358 6.14365 6.51178 -0.046736 0.007073 -0.046074 13.51247 6.14365 3.18450 0.046736 0.007073 0.046074 22.43916 3.32766 2.88691 -0.021699 -0.006327 -0.013645 16.12689 3.32766 6.80937 0.021699 -0.006327 0.013645 6.29489 4.91718 6.76248 0.021699 0.006327 0.013645 12.60716 4.91718 2.84002 -0.021699 0.006327 -0.013645 12.99956 0.00000 7.71219 0.021058 -0.000000 -0.037719 5.90249 0.00000 1.89030 -0.021058 -0.000000 0.037719 12.08921 0.00000 9.02640 0.049229 -0.000000 0.014734 6.81285 0.00000 0.57609 -0.049229 -0.000000 -0.014734 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0006026003 eV energy without entropy= -688.0006026003 energy(sigma->0) = -688.00060260 d Force = 0.1185691E+00[ 0.659E-01, 0.171E+00] d Energy = 0.1269063E+00-0.834E-02 d Force = 0.1694556E+02[ 0.167E+02, 0.172E+02] d Ewald =-0.1461627E+01 0.184E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.126906 1 .order -0.127158 -0.186686 -0.067631 (g-gl).g = 0.474E+00 g.g = 0.573E+00 gl.gl = 0.469E+00 g(Force) = 0.555E+00 g(Stress)= 0.177E-01 ortho = 0.104E+00 gamma = 1.01096 trial = 0.27547 opt step = 0.43196 (harmonic = 0.43196) maximal distance =0.02664134 next E = -688.020064 (d E = -0.14637) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.3161387E-01 (-0.4894192E+00) number of electron 560.0000043 magnetization augmentation part 35.1664579 magnetization free energy = -0.676165854465E+03 energy without entropy= -0.676165854465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.5237462E-02 (-0.1288774E-01) number of electron 560.0000043 magnetization augmentation part 35.1275036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2254 1.2254 free energy = -0.676171091927E+03 energy without entropy= -0.676171091927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2195439E-02 (-0.5792532E-03) number of electron 560.0000043 magnetization augmentation part 35.1114198 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5696 1.0729 2.0664 free energy = -0.676168896488E+03 energy without entropy= -0.676168896488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4889894E-03 (-0.1797516E-03) number of electron 560.0000043 magnetization augmentation part 35.1192994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5328 2.5046 1.0469 1.0469 free energy = -0.676168407499E+03 energy without entropy= -0.676168407499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.2401989E-04 (-0.3407552E-04) number of electron 560.0000043 magnetization augmentation part 35.1192994 magnetization free energy = -0.676168383479E+03 energy without entropy= -0.676168383479E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4507 2 -35.4507 3 -35.1160 4 -35.1160 5 -35.1121 6 -35.1121 7 -35.1121 8 -35.1121 9 -39.4429 10 -39.4373 11 -39.1977 12 -39.1977 13 -38.9269 14 -38.9269 15 -38.9269 16 -38.9269 17 -94.9948 18 -94.9948 19 -94.9948 20 -94.9948 21 -94.7484 22 -94.7484 23 -94.7484 24 -94.7484 25 -93.9201 26 -93.9201 27 -93.7060 28 -93.7060 29 -93.3396 30 -93.3396 31 -93.3396 32 -93.3396 33 -74.2940 34 -74.2940 35 -74.2940 36 -74.2940 37 -74.4135 38 -74.4135 39 -74.4135 40 -74.4135 41 -74.5103 42 -74.5103 43 -74.5103 44 -74.5103 45 -74.5775 46 -74.5775 47 -74.5775 48 -74.5775 49 -74.3391 50 -74.3391 51 -74.3391 52 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XC(G=0): -8.4874 alpha+bet : -7.6292 Fermi energy: -0.2327539325 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1694 2.00000 2 -28.1694 2.00000 3 -27.8517 2.00000 4 -27.8511 2.00000 5 -27.8418 2.00000 6 -27.8412 2.00000 7 -27.8357 2.00000 8 -27.8356 2.00000 9 -23.3826 2.00000 10 -23.3732 2.00000 11 -23.3198 2.00000 12 -23.3171 2.00000 13 -23.1323 2.00000 14 -23.1261 2.00000 15 -23.0766 2.00000 16 -23.0716 2.00000 17 -21.1079 2.00000 18 -21.0978 2.00000 19 -20.6709 2.00000 20 -20.6585 2.00000 21 -20.0356 2.00000 22 -20.0307 2.00000 23 -20.0141 2.00000 24 -19.9897 2.00000 25 -19.9882 2.00000 26 -19.9664 2.00000 27 -19.9589 2.00000 28 -19.9376 2.00000 29 -19.9233 2.00000 30 -19.9187 2.00000 31 -19.9039 2.00000 32 -19.8899 2.00000 33 -19.8338 2.00000 34 -19.8283 2.00000 35 -19.6037 2.00000 36 -19.5616 2.00000 37 -19.5259 2.00000 38 -19.4831 2.00000 39 -19.2276 2.00000 40 -19.1844 2.00000 41 -19.1545 2.00000 42 -19.1544 2.00000 43 -19.1465 2.00000 44 -19.1457 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6.9992 0.00000 296 7.0359 0.00000 297 7.1446 0.00000 298 7.1610 0.00000 299 7.2662 0.00000 300 7.3419 0.00000 301 7.3687 0.00000 302 7.4104 0.00000 303 7.4342 0.00000 304 7.5227 0.00000 305 7.5646 0.00000 306 7.6103 0.00000 307 7.6378 0.00000 308 7.6412 0.00000 309 7.6639 0.00000 310 7.7424 0.00000 311 7.7647 0.00000 312 7.7764 0.00000 313 7.7976 0.00000 314 7.8624 0.00000 315 7.9622 0.00000 316 7.9727 0.00000 317 8.0164 0.00000 318 8.0191 0.00000 319 8.0354 0.00000 320 8.0369 0.00000 321 8.0819 0.00000 322 8.0862 0.00000 323 8.0874 0.00000 324 8.1680 0.00000 325 8.2053 0.00000 326 8.2103 0.00000 327 8.2367 0.00000 328 8.2458 0.00000 329 8.3237 0.00000 330 8.3301 0.00000 331 8.3489 0.00000 332 8.4222 0.00000 333 8.4933 0.00000 334 8.4942 0.00000 335 8.5520 0.00000 336 8.6203 0.00000 337 8.6250 0.00000 338 8.6619 0.00000 339 8.6943 0.00000 340 8.7100 0.00000 341 8.7411 0.00000 342 8.7477 0.00000 343 8.7982 0.00000 344 8.8012 0.00000 345 8.8397 0.00000 346 8.8961 0.00000 347 8.9170 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0.014673 0.008155 12.60432 4.92518 2.83954 -0.016332 0.014673 -0.008155 12.99982 0.00000 7.71021 0.049072 -0.000000 -0.012459 5.90029 0.00000 1.89356 -0.049072 -0.000000 0.012459 12.08752 0.00000 9.02816 0.083650 -0.000000 0.015164 6.81259 0.00000 0.57561 -0.083650 -0.000000 -0.015164 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0199386654 eV energy without entropy= -688.0199386654 energy(sigma->0) = -688.01993867 d Force = 0.2057452E-01[ 0.372E-02, 0.374E-01] d Energy = 0.1933607E-01 0.124E-02 d Force = 0.9398060E+01[ 0.931E+01, 0.948E+01] d Ewald =-0.1073528E+01 0.105E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4345934E-01 (-0.7956854E+00) number of electron 560.0000041 magnetization augmentation part 35.1164408 magnetization free energy = -0.676211866839E+03 energy without entropy= -0.676211866839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1094076E-01 (-0.1808173E-01) number of electron 560.0000041 magnetization augmentation part 35.1210932 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0272 1.0272 free energy = -0.676222807594E+03 energy without entropy= -0.676222807594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2159064E-02 (-0.6024660E-03) number of electron 560.0000041 magnetization augmentation part 35.1173193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4630 1.0650 1.8611 free energy = -0.676220648530E+03 energy without entropy= -0.676220648530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6904715E-03 (-0.2624883E-03) number of electron 560.0000041 magnetization augmentation part 35.1161696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 2.3225 0.9731 0.9731 free energy = -0.676219958058E+03 energy without entropy= -0.676219958058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3879060E-04 (-0.3927499E-04) number of electron 560.0000041 magnetization augmentation part 35.1161696 magnetization free energy = -0.676219919268E+03 energy without entropy= -0.676219919268E+03 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167.71415 -0.00171 0.00005 1.39383 Kinetic 10075.76265 10300.51803 10359.47183 0.07062 0.00324 8.67333 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.19727 -13.58452 -14.20611 -0.00000 0.00000 0.00743 ------------------------------------------------------------------------------------- Total -7.67479 -2.91016 -5.61459 0.00000 0.00000 -0.00609 in kB -7.96340 -3.01960 -5.82573 0.00000 0.00000 -0.00632 external pressure = -5.60 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 650.00 volume of cell : 1544.11 direct lattice vectors reciprocal lattice vectors 19.642289376 0.000000000 0.093435944 0.050891175 -0.060481865 0.004075641 9.821144688 8.266940881 0.046717972 0.000000000 0.120963729 0.000000000 -0.761254286 0.000000000 9.505528671 -0.000500242 0.000000000 0.105161872 length of vectors 19.642511606 12.837420967 9.535962636 0.079149090 0.120963729 0.105163062 FORCES 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-.212E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30832 0.00000 4.05816 0.003502 0.000000 0.029362 5.57271 0.00000 5.54081 -0.003502 0.000000 -0.029362 3.09176 0.00000 8.94020 -0.011970 0.000000 -0.016074 15.78927 0.00000 0.65877 0.011970 0.000000 0.016074 22.82191 5.06670 8.13634 -0.048878 -0.003064 0.033933 15.70142 5.06670 1.55606 0.048878 -0.003064 -0.033933 5.88027 3.20024 1.50935 0.048878 0.003064 -0.033933 13.00076 3.20024 8.08962 -0.048878 0.003064 0.033933 9.44052 0.00000 4.79948 -0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.52995 4.13347 4.77612 -0.000000 0.000000 -0.000000 14.35109 4.13347 4.82284 -0.000000 0.000000 -0.000000 19.44414 4.10182 2.44523 0.027483 0.157559 -0.044513 19.07918 4.10182 7.24717 -0.027483 0.157559 0.044513 9.25804 4.16512 7.20045 -0.027483 -0.157559 0.044513 9.62300 4.16512 2.39852 0.027483 -0.157559 -0.044513 21.15649 5.48961 5.01671 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0.00000 0.57413 -0.128088 0.000000 -0.065694 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0781815415 eV energy without entropy= -688.0781815415 energy(sigma->0) = -688.07818154 d Force = 0.5221530E-01[ 0.395E-01, 0.649E-01] d Energy = 0.5824288E-01-0.603E-02 d Force = 0.4371178E+01[ 0.435E+01, 0.439E+01] d Ewald = 0.2267100E+01 0.210E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.058243 1 .order -0.058275 -0.070886 -0.045664 (g-gl).g = 0.371E+00 g.g = 0.230E+00 gl.gl = 0.573E+00 g(Force) = 0.196E+00 g(Stress)= 0.334E-01 ortho = 0.212E-02 gamma = 0.64726 trial = 0.30677 opt step = 0.86215 (harmonic = 0.86215) maximal distance =0.04603936 next E = -688.119549 (d E = -0.09961) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2696193E-02 (-0.2601957E+01) number of electron 560.0000037 magnetization augmentation part 35.1069017 magnetization free energy = -0.676222654251E+03 energy without entropy= -0.676222654251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3586108E-01 (-0.5923109E-01) number of electron 560.0000037 magnetization augmentation part 35.1155738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0101 1.0101 free energy = -0.676258515331E+03 energy without entropy= -0.676258515331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7014209E-02 (-0.1941352E-02) number of electron 560.0000037 magnetization augmentation part 35.1073106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4567 1.0607 1.8528 free energy = -0.676251501122E+03 energy without entropy= -0.676251501122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2368443E-02 (-0.8627127E-03) number of electron 560.0000037 magnetization augmentation part 35.1049737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4210 2.3278 0.9675 0.9675 free energy = -0.676249132679E+03 energy without entropy= -0.676249132679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1365518E-03 (-0.1319103E-03) number of electron 560.0000037 magnetization augmentation part 35.1060757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 2.4304 1.1105 1.1105 0.8076 free energy = -0.676248996128E+03 energy without entropy= -0.676248996128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1509796E-04 (-0.4603966E-04) number of electron 560.0000037 magnetization augmentation part 35.1060757 magnetization free energy = -0.676249011226E+03 energy without entropy= -0.676249011226E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge 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0.025756 18.90279 1.76670 6.83644 0.208637 0.166986 -0.004712 19.55062 1.76670 2.84611 -0.208637 0.166986 0.004712 9.74716 6.52057 2.79996 -0.208637 -0.166986 0.004712 9.09934 6.52057 6.79029 0.208637 -0.166986 -0.004712 3.67420 2.11593 3.14213 0.010453 0.044869 0.026870 15.17230 2.11593 6.44813 -0.010453 0.044869 -0.026870 24.97575 6.17134 6.49427 -0.010453 -0.044869 -0.026870 13.47765 6.17134 3.18827 0.010453 -0.044869 0.026870 22.36633 3.33723 2.87733 -0.025895 -0.041296 -0.036558 16.08708 3.33723 6.80521 0.025895 -0.041296 0.036558 6.28363 4.95004 6.75906 0.025895 0.041296 0.036558 12.56287 4.95004 2.83119 -0.025895 0.041296 -0.036558 12.97052 0.00000 7.68842 0.180970 -0.000000 0.070189 5.87598 0.00000 1.90183 -0.180970 -0.000000 -0.070189 12.05473 0.00000 9.01882 0.207626 -0.000000 0.158863 6.79177 0.00000 0.57144 -0.207626 -0.000000 -0.158863 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1191459930 eV energy without entropy= -688.1191459930 energy(sigma->0) = -688.11914599 d Force = 0.3043892E-01[-0.106E-01, 0.715E-01] d Energy = 0.4096445E-01-0.105E-01 d Force = 0.7789036E+01[ 0.773E+01, 0.785E+01] d Ewald = 0.4020308E+01 0.377E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3890467E-01 (-0.6540404E+00) number of electron 560.0000055 magnetization augmentation part 35.0869391 magnetization free energy = -0.676287900802E+03 energy without entropy= -0.676287900802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4227061E-02 (-0.1554831E-01) number of electron 560.0000055 magnetization augmentation part 35.1267338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1817 1.1817 free energy = -0.676292127863E+03 energy without entropy= -0.676292127863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2796648E-02 (-0.9036423E-03) number of electron 560.0000055 magnetization augmentation part 35.1445954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4442 1.1071 1.7812 free energy = -0.676289331215E+03 energy without entropy= -0.676289331215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.5372408E-03 (-0.2194661E-03) number of electron 560.0000055 magnetization augmentation part 35.1333872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4566 2.3635 1.0032 1.0032 free energy = -0.676288793974E+03 energy without entropy= -0.676288793974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4567992E-05 (-0.3563191E-04) number of electron 560.0000055 magnetization augmentation part 35.1333872 magnetization free energy = -0.676288789406E+03 energy without entropy= -0.676288789406E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4452 2 -35.4452 3 -35.1146 4 -35.1146 5 -35.0843 6 -35.0843 7 -35.0843 8 -35.0843 9 -39.4410 10 -39.5142 11 -39.1755 12 -39.1755 13 -38.8997 14 -38.8997 15 -38.8997 16 -38.8997 17 -95.0060 18 -95.0060 19 -95.0060 20 -95.0060 21 -94.7955 22 -94.7955 23 -94.7955 24 -94.7955 25 -93.8990 26 -93.8990 27 -93.6579 28 -93.6579 29 -93.3308 30 -93.3308 31 -93.3308 32 -93.3308 33 -74.3438 34 -74.3438 35 -74.3438 36 -74.3438 37 -74.4781 38 -74.4781 39 -74.4781 40 -74.4781 41 -74.5173 42 -74.5173 43 -74.5173 44 -74.5173 45 -74.6048 46 -74.6047 47 -74.6048 48 -74.6047 49 -74.4773 50 -74.4773 51 -74.4773 52 -74.4773 53 -74.4670 54 -74.4670 55 -74.4670 56 -74.4670 57 -74.5518 58 -74.5518 59 -74.5518 60 -74.5518 61 -74.0790 62 -74.0790 63 -74.0790 64 -74.0790 65 -76.2515 66 -76.2515 67 -75.7183 68 -75.7183 69 -75.3400 70 -75.3400 71 -75.3400 72 -75.3400 73 -74.8200 74 -74.8200 75 -74.8200 76 -74.8200 77 -75.2240 78 -75.2240 79 -75.2240 80 -75.2240 81 -75.2354 82 -75.2354 83 -75.2354 84 -75.2354 85 -75.4258 86 -75.4258 87 -39.4377 88 -39.4377 89 -40.2408 90 -40.2408 91 -38.4274 92 -38.4274 93 -40.0294 94 -40.0294 95 -38.4908 96 -38.4907 97 -38.4908 98 -38.4907 99 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0.008240 0.015707 0.021303 15.14900 2.11929 6.44039 -0.008240 0.015707 -0.021303 24.93814 6.17541 6.48678 -0.008240 -0.015707 -0.021303 13.45939 6.17541 3.18823 0.008240 -0.015707 0.021303 22.33164 3.33796 2.87390 -0.014227 -0.048655 -0.031265 16.06589 3.33796 6.80110 0.014227 -0.048655 0.031265 6.27676 4.95674 6.75471 0.014227 0.048655 0.031265 12.54250 4.95674 2.82751 -0.014227 0.048655 -0.031265 12.95593 0.00000 7.67916 0.134477 -0.000000 0.097641 5.86333 0.00000 1.90306 -0.134477 -0.000000 -0.097641 12.03996 0.00000 9.01354 0.215928 -0.000000 0.106641 6.77930 0.00000 0.56869 -0.215928 -0.000000 -0.106641 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1813425778 eV energy without entropy= -688.1813425778 energy(sigma->0) = -688.18134258 d Force = 0.5065433E-01[ 0.381E-01, 0.632E-01] d Energy = 0.6219658E-01-0.115E-01 d Force =-0.1458534E+02[-0.146E+02,-0.145E+02] d Ewald =-0.7220881E+01-0.736E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.062197 1 .order -0.062103 -0.077668 -0.046538 (g-gl).g = 0.303E+00 g.g = 0.385E+00 gl.gl = 0.230E+00 g(Force) = 0.338E+00 g(Stress)= 0.466E-01 ortho =-0.435E-03 gamma = 1.31836 trial = 0.20210 opt step = 0.50422 (harmonic = 0.50422) maximal distance =0.04130021 next E = -688.216034 (d E = -0.09689) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5534941E-04 (-0.1461702E+01) number of electron 560.0000082 magnetization augmentation part 35.1036827 magnetization free energy = -0.676288849324E+03 energy without entropy= -0.676288849324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9238609E-02 (-0.3475841E-01) number of electron 560.0000082 magnetization augmentation part 35.1629445 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1833 1.1833 free energy = -0.676298087933E+03 energy without entropy= -0.676298087933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6281627E-02 (-0.1949945E-02) number of electron 560.0000082 magnetization augmentation part 35.1886130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 1.1034 1.8161 free energy = -0.676291806305E+03 energy without entropy= -0.676291806305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1218802E-02 (-0.5010356E-03) number of electron 560.0000082 magnetization augmentation part 35.1717390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4554 2.3533 1.0064 1.0064 free energy = -0.676290587504E+03 energy without entropy= -0.676290587504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.1232166E-04 (-0.7893088E-04) number of electron 560.0000082 magnetization augmentation part 35.1717390 magnetization free energy = -0.676290575182E+03 energy without entropy= -0.676290575182E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4266 2 -35.4266 3 -35.1037 4 -35.1037 5 -35.0738 6 -35.0738 7 -35.0738 8 -35.0738 9 -39.3938 10 -39.5005 11 -39.1519 12 -39.1519 13 -38.8884 14 -38.8884 15 -38.8884 16 -38.8884 17 -94.9908 18 -94.9908 19 -94.9908 20 -94.9908 21 -94.7828 22 -94.7829 23 -94.7828 24 -94.7829 25 -93.8895 26 -93.8895 27 -93.6303 28 -93.6303 29 -93.3266 30 -93.3266 31 -93.3266 32 -93.3266 33 -74.3189 34 -74.3189 35 -74.3189 36 -74.3189 37 -74.4821 38 -74.4821 39 -74.4821 40 -74.4821 41 -74.5350 42 -74.5350 43 -74.5350 44 -74.5350 45 -74.5720 46 -74.5720 47 -74.5720 48 -74.5720 49 -74.4692 50 -74.4692 51 -74.4692 52 -74.4692 53 -74.4785 54 -74.4785 55 -74.4785 56 -74.4785 57 -74.5289 58 -74.5289 59 -74.5289 60 -74.5289 61 -74.0796 62 -74.0796 63 -74.0796 64 -74.0796 65 -76.1790 66 -76.1790 67 -75.6630 68 -75.6630 69 -75.3336 70 -75.3336 71 -75.3336 72 -75.3336 73 -74.8187 74 -74.8187 75 -74.8187 76 -74.8187 77 -75.2171 78 -75.2171 79 -75.2171 80 -75.2171 81 -75.2261 82 -75.2261 83 -75.2261 84 -75.2261 85 -75.4017 86 -75.4017 87 -39.3995 88 -39.3995 89 -40.1766 90 -40.1766 91 -38.3689 92 -38.3689 93 -39.8704 94 -39.8704 95 -38.4832 96 -38.4831 97 -38.4832 98 -38.4831 99 -39.0085 100 -39.0086 101 -39.0085 102 -39.0086 103 -38.1568 104 -38.1567 105 -38.1568 106 -38.1567 107 -38.7586 108 -38.7586 109 -38.7586 110 -38.7586 111 -38.9412 112 -38.9411 113 -38.9412 114 -38.9411 115 -39.1347 116 -39.1347 117 -39.1347 118 -39.1347 119 -38.7882 120 -38.7882 121 -38.7882 122 -38.7882 123 -38.4993 124 -38.4992 125 -38.4993 126 -38.4992 127 -38.8407 128 -38.8407 129 -39.0453 130 -39.0453 E-fermi : -0.3147 XC(G=0): -8.5023 alpha+bet : -7.6589 Fermi energy: -0.3146857141 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1445 2.00000 2 -28.1445 2.00000 3 -27.8380 2.00000 4 -27.8379 2.00000 5 -27.8031 2.00000 6 -27.8030 2.00000 7 -27.7971 2.00000 8 -27.7971 2.00000 9 -23.4273 2.00000 10 -23.4184 2.00000 11 -23.3604 2.00000 12 -23.3580 2.00000 13 -23.1689 2.00000 14 -23.1620 2.00000 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-0.206078 0.230755 19.47427 1.80015 2.81225 0.092459 -0.206078 -0.230755 9.70653 6.50567 2.76548 0.092459 0.206078 -0.230755 9.07200 6.50567 6.80473 -0.092459 0.206078 0.230755 3.66435 2.12433 3.14139 0.004998 -0.027569 0.013179 15.11418 2.12433 6.42882 -0.004998 -0.027569 -0.013179 24.88191 6.18149 6.47559 -0.004998 0.027569 -0.013179 13.43208 6.18149 3.18816 0.004998 0.027569 0.013179 22.27978 3.33905 2.86878 0.001564 -0.059491 -0.024258 16.03421 3.33905 6.79497 -0.001564 -0.059491 0.024258 6.26648 4.96677 6.74820 -0.001564 0.059491 0.024258 12.51205 4.96677 2.82201 0.001564 0.059491 -0.024258 12.93411 0.00000 7.66533 0.067571 0.000000 0.138015 5.84442 0.00000 1.90488 -0.067571 0.000000 -0.138015 12.01786 0.00000 9.00563 0.228353 0.000000 0.030334 6.76068 0.00000 0.56458 -0.228353 0.000000 -0.030334 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2166387252 eV energy without entropy= -688.2166387252 energy(sigma->0) = -688.21663873 d Force = 0.2911039E-01[ 0.131E-02, 0.569E-01] d Energy = 0.3529615E-01-0.619E-02 d Force =-0.2198979E+02[-0.221E+02,-0.219E+02] d Ewald =-0.1102639E+02-0.110E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2153974E-01 (-0.4022446E+00) number of electron 560.0000082 magnetization augmentation part 35.1375302 magnetization free energy = -0.676312127245E+03 energy without entropy= -0.676312127245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2779327E-02 (-0.1046378E-01) number of electron 560.0000082 magnetization augmentation part 35.1713176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2155 1.2155 free energy = -0.676314906572E+03 energy without entropy= -0.676314906572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1676894E-02 (-0.5289230E-03) number of electron 560.0000082 magnetization augmentation part 35.1838994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4743 1.0812 1.8674 free energy = -0.676313229678E+03 energy without entropy= -0.676313229678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2992210E-03 (-0.1563765E-03) number of electron 560.0000082 magnetization augmentation part 35.1754320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4503 2.2711 1.0399 1.0399 free energy = -0.676312930457E+03 energy without entropy= -0.676312930457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.8641975E-05 (-0.1896984E-04) number of electron 560.0000082 magnetization augmentation part 35.1754320 magnetization free energy = -0.676312921815E+03 energy without entropy= -0.676312921815E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4267 2 -35.4267 3 -35.0950 4 -35.0950 5 -35.0720 6 -35.0720 7 -35.0720 8 -35.0720 9 -39.3878 10 -39.4716 11 -39.1405 12 -39.1405 13 -38.8684 14 -38.8685 15 -38.8684 16 -38.8685 17 -94.9847 18 -94.9847 19 -94.9847 20 -94.9847 21 -94.7675 22 -94.7676 23 -94.7675 24 -94.7676 25 -93.8929 26 -93.8929 27 -93.6253 28 -93.6253 29 -93.3354 30 -93.3354 31 -93.3354 32 -93.3354 33 -74.3222 34 -74.3223 35 -74.3222 36 -74.3223 37 -74.4558 38 -74.4558 39 -74.4558 40 -74.4558 41 -74.5153 42 -74.5153 43 -74.5153 44 -74.5153 45 -74.5840 46 -74.5840 47 -74.5840 48 -74.5840 49 -74.4325 50 -74.4326 51 -74.4325 52 -74.4326 53 -74.4705 54 -74.4705 55 -74.4705 56 -74.4705 57 -74.5422 58 -74.5421 59 -74.5422 60 -74.5421 61 -74.0814 62 -74.0814 63 -74.0814 64 -74.0814 65 -76.1441 66 -76.1441 67 -75.6249 68 -75.6249 69 -75.3254 70 -75.3254 71 -75.3254 72 -75.3254 73 -74.8136 74 -74.8136 75 -74.8136 76 -74.8136 77 -75.1858 78 -75.1858 79 -75.1858 80 -75.1858 81 -75.2213 82 -75.2213 83 -75.2213 84 -75.2213 85 -75.4112 86 -75.4112 87 -39.3514 88 -39.3514 89 -40.1362 90 -40.1362 91 -38.2750 92 -38.2750 93 -39.8716 94 -39.8716 95 -38.4662 96 -38.4661 97 -38.4662 98 -38.4661 99 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9.42362 -0.182424 0.035396 0.005521 13.15502 5.57796 0.23245 0.182424 0.035396 -0.005521 0.65309 0.00000 2.11776 -0.074346 0.000000 -0.110340 18.11053 0.00000 7.44480 0.074346 0.000000 0.110340 9.71116 0.00000 6.91032 -0.139200 0.000000 0.052618 9.05246 0.00000 2.65224 0.139200 0.000000 -0.052618 3.65580 2.88045 6.20094 -0.050397 -0.087179 0.027225 15.10782 2.88045 3.36161 0.050397 -0.087179 -0.027225 24.86778 5.42929 3.40837 0.050397 0.087179 -0.027225 13.41575 5.42929 6.24770 -0.050397 0.087179 0.027225 19.90290 5.88659 1.55437 -0.102890 0.054544 0.020544 18.38064 5.88659 8.10171 0.102890 0.054544 -0.020544 8.62068 2.42316 8.05495 0.102890 -0.054544 -0.020544 10.14294 2.42316 1.50761 -0.102890 -0.054544 0.020544 19.44516 2.34176 6.32794 -0.099045 0.063135 -0.047935 18.83837 2.34176 3.32814 0.099045 0.063135 0.047935 9.07842 5.96799 3.28138 0.099045 -0.063135 0.047935 9.68520 5.96799 6.28118 -0.099045 -0.063135 -0.047935 3.57783 3.10363 3.24256 -0.012763 0.029174 0.057687 15.18579 3.10363 6.32000 0.012763 0.029174 -0.057687 24.94574 5.20612 6.36676 0.012763 -0.029174 -0.057687 13.33779 5.20612 3.28932 -0.012763 -0.029174 0.057687 12.00016 0.00000 8.01929 -0.017120 0.000000 0.001094 6.76345 0.00000 1.54327 0.017120 0.000000 -0.001094 1.62765 0.00000 2.29335 -0.070316 0.000000 0.114926 17.13597 0.00000 7.26921 0.070316 0.000000 -0.114926 0.18136 0.00000 2.97011 0.183820 0.000000 0.125019 18.58226 0.00000 6.59245 -0.183820 0.000000 -0.125019 10.64123 0.00000 7.33205 0.015700 0.000000 -0.168584 8.12239 0.00000 2.23050 -0.015700 0.000000 0.168584 9.09202 0.00000 7.66129 -0.068469 0.000000 -0.067423 9.67160 0.00000 1.90127 0.068469 0.000000 0.067423 4.30222 2.53581 6.88526 0.102307 0.068874 0.038897 14.46139 2.53581 2.67730 -0.102307 0.068874 -0.038897 24.22135 5.77394 2.72406 -0.102307 -0.068874 -0.038897 14.06218 5.77394 6.93202 0.102307 -0.068874 0.038897 3.11024 2.09368 5.97076 -0.067572 0.045192 -0.080341 15.65338 2.09368 3.59179 0.067572 0.045192 0.080341 25.41334 6.21607 3.63855 0.067572 -0.045192 0.080341 12.87019 6.21607 6.01752 -0.067572 -0.045192 -0.080341 20.87864 6.06732 1.47847 -0.084695 0.001541 0.117745 17.40489 6.06732 8.17760 0.084695 0.001541 -0.117745 7.64493 2.24243 8.13085 0.084695 -0.001541 -0.117745 11.11869 2.24243 1.43171 -0.084695 -0.001541 0.117745 19.52365 6.52010 2.19705 0.167953 0.076723 0.095636 18.75988 6.52010 7.45902 -0.167953 0.076723 -0.095636 8.99992 1.78965 7.41226 -0.167953 -0.076723 -0.095636 9.76369 1.78965 2.15029 0.167953 -0.076723 0.095636 20.26463 1.80941 6.26497 0.099744 -0.001395 0.015254 18.01891 1.80941 3.39111 -0.099744 -0.001395 -0.015254 8.25895 6.50034 3.34435 -0.099744 0.001395 -0.015254 10.50467 6.50034 6.21821 0.099744 0.001395 0.015254 18.82496 1.80595 6.85640 -0.070788 -0.202676 0.213748 19.45858 1.80595 2.79967 0.070788 -0.202676 -0.213748 9.69862 6.50379 2.75292 0.070788 0.202676 -0.213748 9.06500 6.50379 6.80964 -0.070788 0.202676 0.213748 3.66236 2.12593 3.14058 0.004899 0.002276 0.018473 15.10126 2.12593 6.42198 -0.004899 0.002276 -0.018473 24.86122 6.18382 6.46874 -0.004899 -0.002276 -0.018473 13.42232 6.18382 3.18734 0.004899 -0.002276 0.018473 22.26073 3.33842 2.86525 0.010954 -0.057549 -0.013513 16.02280 3.33842 6.79082 -0.010954 -0.057549 0.013513 6.26284 4.97132 6.74406 -0.010954 0.057549 0.013513 12.50077 4.97132 2.81849 0.010954 0.057549 -0.013513 12.92734 0.00000 7.65917 -0.016894 0.000000 0.143858 5.83627 0.00000 1.90338 0.016894 0.000000 -0.143858 12.01285 0.00000 9.00036 0.197256 0.000000 -0.018957 6.75077 0.00000 0.56220 -0.197256 0.000000 0.018957 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2558172652 eV energy without entropy= -688.2558172652 energy(sigma->0) = -688.25581727 d Force = 0.3916628E-01[ 0.280E-01, 0.504E-01] d Energy = 0.3917854E-01-0.123E-04 d Force =-0.6809380E+01[-0.686E+01,-0.676E+01] d Ewald =-0.2551690E+00-0.655E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.039179 1 .order -0.039137 -0.050673 -0.027600 (g-gl).g = 0.190E+00 g.g = 0.193E+00 gl.gl = 0.385E+00 g(Force) = 0.190E+00 g(Stress)= 0.328E-02 ortho =-0.191E-03 gamma = 0.49333 trial = 0.26252 opt step = 0.57655 (harmonic = 0.57655) maximal distance =0.02451669 next E = -688.272283 (d E = -0.05564) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.4821858E-02 (-0.5743655E+00) number of electron 560.0000078 magnetization augmentation part 35.1359532 magnetization free energy = -0.676308108599E+03 energy without entropy= -0.676308108599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3889840E-02 (-0.1497789E-01) number of electron 560.0000078 magnetization augmentation part 35.1761495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2067 1.2067 free energy = -0.676311998438E+03 energy without entropy= -0.676311998438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2431358E-02 (-0.7639566E-03) number of electron 560.0000078 magnetization augmentation part 35.1911419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 1.0798 1.8555 free energy = -0.676309567080E+03 energy without entropy= -0.676309567080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4609841E-03 (-0.2261125E-03) number of electron 560.0000078 magnetization augmentation part 35.1808982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4456 2.2638 1.0364 1.0364 free energy = -0.676309106096E+03 energy without entropy= -0.676309106096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.1811545E-04 (-0.3220106E-04) number of electron 560.0000078 magnetization augmentation part 35.1808982 magnetization free energy = -0.676309087980E+03 energy without entropy= -0.676309087980E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4323 2 -35.4323 3 -35.0872 4 -35.0872 5 -35.0722 6 -35.0722 7 -35.0722 8 -35.0722 9 -39.3818 10 -39.4341 11 -39.1275 12 -39.1275 13 -38.8416 14 -38.8416 15 -38.8416 16 -38.8416 17 -94.9769 18 -94.9769 19 -94.9769 20 -94.9769 21 -94.7483 22 -94.7483 23 -94.7483 24 -94.7483 25 -93.8996 26 -93.8996 27 -93.6197 28 -93.6197 29 -93.3480 30 -93.3480 31 -93.3480 32 -93.3480 33 -74.3247 34 -74.3247 35 -74.3247 36 -74.3247 37 -74.4240 38 -74.4240 39 -74.4240 40 -74.4240 41 -74.4922 42 -74.4922 43 -74.4922 44 -74.4922 45 -74.5964 46 -74.5964 47 -74.5964 48 -74.5964 49 -74.3869 50 -74.3869 51 -74.3869 52 -74.3869 53 -74.4600 54 -74.4600 55 -74.4600 56 -74.4600 57 -74.5592 58 -74.5591 59 -74.5592 60 -74.5591 61 -74.0835 62 -74.0835 63 -74.0835 64 -74.0835 65 -76.1014 66 -76.1014 67 -75.5786 68 -75.5786 69 -75.3158 70 -75.3158 71 -75.3158 72 -75.3158 73 -74.8075 74 -74.8075 75 -74.8075 76 -74.8075 77 -75.1483 78 -75.1483 79 -75.1483 80 -75.1483 81 -75.2157 82 -75.2157 83 -75.2157 84 -75.2157 85 -75.4249 86 -75.4249 87 -39.2929 88 -39.2929 89 -40.0868 90 -40.0868 91 -38.1672 92 -38.1672 93 -39.8779 94 -39.8779 95 -38.4465 96 -38.4464 97 -38.4465 98 -38.4464 99 -38.9317 100 -38.9318 101 -38.9317 102 -38.9318 103 -38.0802 104 -38.0800 105 -38.0802 106 -38.0800 107 -38.7810 108 -38.7809 109 -38.7810 110 -38.7809 111 -38.8010 112 -38.8010 113 -38.8010 114 -38.8010 115 -39.0385 116 -39.0385 117 -39.0385 118 -39.0385 119 -38.7686 120 -38.7686 121 -38.7686 122 -38.7686 123 -38.4689 124 -38.4688 125 -38.4689 126 -38.4688 127 -38.7917 128 -38.7917 129 -39.0235 130 -39.0235 E-fermi : -0.2801 XC(G=0): -8.5128 alpha+bet : -7.6779 Fermi energy: -0.2801247472 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1511 2.00000 2 -28.1511 2.00000 3 -27.8227 2.00000 4 -27.8225 2.00000 5 -27.8024 2.00000 6 -27.8021 2.00000 7 -27.7964 2.00000 8 -27.7963 2.00000 9 -23.4361 2.00000 10 -23.4269 2.00000 11 -23.3693 2.00000 12 -23.3669 2.00000 13 -23.2161 2.00000 14 -23.2102 2.00000 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-7.7015 2.00000 116 -7.6722 2.00000 117 -7.6540 2.00000 118 -7.6522 2.00000 119 -7.6350 2.00000 120 -7.5871 2.00000 121 -7.5186 2.00000 122 -7.5020 2.00000 123 -7.4606 2.00000 124 -7.4334 2.00000 125 -7.1425 2.00000 126 -7.0367 2.00000 127 -6.9863 2.00000 128 -6.9727 2.00000 129 -6.8220 2.00000 130 -6.7842 2.00000 131 -6.7272 2.00000 132 -6.7032 2.00000 133 -6.6372 2.00000 134 -6.6333 2.00000 135 -6.6285 2.00000 136 -6.5228 2.00000 137 -6.4566 2.00000 138 -6.4332 2.00000 139 -6.3645 2.00000 140 -6.3235 2.00000 141 -6.3039 2.00000 142 -6.2684 2.00000 143 -6.2166 2.00000 144 -6.2109 2.00000 145 -6.0267 2.00000 146 -6.0105 2.00000 147 -5.8409 2.00000 148 -5.7806 2.00000 149 -5.7405 2.00000 150 -5.7271 2.00000 151 -5.4989 2.00000 152 -5.4661 2.00000 153 -5.4450 2.00000 154 -5.3704 2.00000 155 -5.1609 2.00000 156 -5.1096 2.00000 157 -5.0512 2.00000 158 -4.8811 2.00000 159 -4.8387 2.00000 160 -4.7404 2.00000 161 -4.7355 2.00000 162 -4.6342 2.00000 163 -4.6259 2.00000 164 -4.4587 2.00000 165 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2905391 Edisp (eV): -11.96304 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1125.31572 1125.31572 1125.31572 Ewald -4928.21450 -7834.01785 -7835.90722 0.00000 -0.00000 220.22511 Hartree 6006.01325 4030.80095 4323.40045 -0.00004 0.00015 213.31862 E(xc) -2507.12938 -2512.58237 -2513.32960 0.00039 0.00003 0.44099 Local -9245.47522 -4580.52065 -4910.80669 0.00369 -0.00017 -449.26866 n-local -684.21571 -690.33307 -695.68482 0.00233 -0.00468 -0.04278 augment 152.88259 165.89123 167.22245 -0.00130 0.00026 1.69765 Kinetic 10095.53173 10309.01311 10354.23584 0.06864 0.00325 12.29749 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.04970 -13.22951 -14.16792 -0.00000 0.00000 -0.00180 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2721322238 eV energy without entropy= -688.2721322238 energy(sigma->0) = -688.27213222 d Force = 0.1752540E-01[ 0.161E-02, 0.334E-01] d Energy = 0.1631496E-01 0.121E-02 d Force =-0.8268288E+01[-0.833E+01,-0.820E+01] d Ewald =-0.4296517E+00-0.784E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2074812E-01 (-0.4400262E+00) number of electron 560.0000072 magnetization augmentation part 35.1375998 magnetization free energy = -0.676329854219E+03 energy without entropy= -0.676329854219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4285261E-02 (-0.1158309E-01) number of electron 560.0000072 magnetization augmentation part 35.1700903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0386 1.0386 free energy = -0.676334139481E+03 energy without entropy= -0.676334139481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1418455E-02 (-0.4261101E-03) number of electron 560.0000072 magnetization augmentation part 35.1759145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4064 1.0446 1.7682 free energy = -0.676332721026E+03 energy without entropy= -0.676332721026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.3005440E-03 (-0.1864231E-03) number of electron 560.0000072 magnetization augmentation part 35.1697304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 2.1707 0.9663 0.9663 free energy = -0.676332420482E+03 energy without entropy= -0.676332420482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.5100017E-05 (-0.2499723E-04) number of electron 560.0000072 magnetization augmentation part 35.1697304 magnetization free energy = -0.676332415381E+03 energy without entropy= -0.676332415381E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4235 2 -35.4235 3 -35.0821 4 -35.0821 5 -35.0634 6 -35.0634 7 -35.0634 8 -35.0634 9 -39.3631 10 -39.4574 11 -39.1066 12 -39.1066 13 -38.8297 14 -38.8297 15 -38.8297 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2.13002 6.40477 -0.009856 0.041395 -0.027375 24.81886 6.18867 6.45022 -0.009856 -0.041395 -0.027375 13.40268 6.18867 3.18417 0.009856 -0.041395 0.027375 22.22238 3.33645 2.85461 0.019169 -0.047969 -0.001140 15.99916 3.33645 6.77977 -0.019169 -0.047969 0.001140 6.25470 4.98224 6.73433 -0.019169 0.047969 0.001140 12.47792 4.98224 2.80917 0.019169 0.047969 -0.001140 12.91207 0.00000 7.64607 -0.106392 0.000000 0.116203 5.82055 0.00000 1.89743 0.106392 0.000000 -0.116203 12.00467 0.00000 8.98640 0.123315 0.000000 -0.065305 6.72795 0.00000 0.55709 -0.123315 0.000000 0.065305 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3133136344 eV energy without entropy= -688.3133136344 energy(sigma->0) = -688.31331363 d Force = 0.4131255E-01[ 0.311E-01, 0.515E-01] d Energy = 0.4118141E-01 0.131E-03 d Force = 0.7612366E+01[ 0.758E+01, 0.764E+01] d Ewald = 0.1283775E+02-0.523E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.041181 1 .order -0.041272 -0.050799 -0.031745 (g-gl).g = 0.190E+00 g.g = 0.190E+00 gl.gl = 0.193E+00 g(Force) = 0.187E+00 g(Stress)= 0.241E-02 ortho =-0.990E-04 gamma = 0.98497 trial = 0.26815 opt step = 0.71488 (harmonic = 0.71488) maximal distance =0.03530550 next E = -688.339847 (d E = -0.06772) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1099154E-01 (-0.1217820E+01) number of electron 560.0000074 magnetization augmentation part 35.0996277 magnetization free energy = -0.676321428939E+03 energy without entropy= -0.676321428938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1164425E-01 (-0.3225329E-01) number of electron 560.0000074 magnetization augmentation part 35.1545920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0386 1.0386 free energy = -0.676333073192E+03 energy without entropy= -0.676333073192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3977221E-02 (-0.1187854E-02) number of electron 560.0000074 magnetization augmentation part 35.1637560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4091 1.0390 1.7792 free energy = -0.676329095971E+03 energy without entropy= -0.676329095971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.8752514E-03 (-0.5235340E-03) number of electron 560.0000074 magnetization augmentation part 35.1532417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3623 2.1656 0.9607 0.9607 free energy = -0.676328220720E+03 energy without entropy= -0.676328220720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3177619E-04 (-0.7462476E-04) number of electron 560.0000074 magnetization augmentation part 35.1532417 magnetization free energy = -0.676328188944E+03 energy without entropy= -0.676328188944E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4043 2 -35.4043 3 -35.0745 4 -35.0745 5 -35.0464 6 -35.0464 7 -35.0464 8 -35.0464 9 -39.3315 10 -39.5069 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9.03796 6.50385 6.83249 0.275945 -0.063183 -0.109948 3.65529 2.13365 3.13724 0.019049 0.046380 0.031830 15.05541 2.13365 6.38975 -0.019049 0.046380 -0.031830 24.78954 6.19209 6.43302 -0.019049 -0.046380 -0.031830 13.38942 6.19209 3.18051 0.019049 -0.046380 0.031830 22.19645 3.33440 2.84392 0.017542 -0.036215 -0.000352 15.98250 3.33440 6.76962 -0.017542 -0.036215 0.000352 6.24837 4.99134 6.72634 -0.017542 0.036215 0.000352 12.46233 4.99134 2.80065 0.017542 0.036215 -0.000352 12.90010 0.00000 7.63649 -0.090655 -0.000000 0.060262 5.81060 0.00000 1.89050 0.090655 -0.000000 -0.060262 12.00103 0.00000 8.97365 0.063836 -0.000000 -0.043866 6.70968 0.00000 0.55334 -0.063836 -0.000000 0.043866 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3390105795 eV energy without entropy= -688.3390105795 energy(sigma->0) = -688.33901058 d Force = 0.2312147E-01[-0.555E-02, 0.518E-01] d Energy = 0.2569695E-01-0.258E-02 d Force = 0.1253592E+02[ 0.125E+02, 0.126E+02] d Ewald = 0.2126905E+02-0.873E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1655235E-01 (-0.6045880E+00) number of electron 560.0000076 magnetization augmentation part 35.1283732 magnetization free energy = -0.676344773075E+03 energy without entropy= -0.676344773075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.6215882E-02 (-0.1515059E-01) number of electron 560.0000076 magnetization augmentation part 35.1641223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9290 0.9290 free energy = -0.676350988956E+03 energy without entropy= -0.676350988956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2228501E-02 (-0.5490299E-03) number of electron 560.0000076 magnetization augmentation part 35.1674656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 1.0929 1.6829 free energy = -0.676348760455E+03 energy without entropy= -0.676348760455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.7379147E-03 (-0.3168953E-03) number of electron 560.0000076 magnetization augmentation part 35.1629047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3994 2.2242 0.9870 0.9870 free energy = -0.676348022541E+03 energy without entropy= -0.676348022541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3024538E-04 (-0.5759228E-04) number of electron 560.0000076 magnetization augmentation part 35.1629047 magnetization free energy = -0.676347992295E+03 energy without entropy= -0.676347992295E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3923 2 -35.3923 3 -35.0661 4 -35.0661 5 -35.0492 6 -35.0492 7 -35.0492 8 -35.0492 9 -39.3240 10 -39.4839 11 -39.0583 12 -39.0583 13 -38.8091 14 -38.8091 15 -38.8091 16 -38.8091 17 -94.9849 18 -94.9849 19 -94.9849 20 -94.9849 21 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-------------------------------------------------------------------------------------- Alpha Z 1129.16290 1129.16290 1129.16290 Ewald -4936.64957 -7868.56314 -7840.35787 0.00000 -0.00000 260.47742 Hartree 6006.60098 4014.95808 4303.10835 0.00005 0.00010 231.22375 E(xc) -2507.01759 -2512.68881 -2513.07442 0.00038 0.00003 0.53663 Local -9242.98345 -4539.66560 -4882.36801 0.00352 -0.00011 -503.40123 n-local -684.63678 -689.03722 -695.04070 0.00246 -0.00539 -0.38063 augment 152.58073 166.23001 166.62509 -0.00038 0.00006 1.53285 Kinetic 10095.66524 10314.27987 10346.62916 0.06857 0.00326 9.32204 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.97334 -13.13710 -14.13660 -0.00000 0.00000 0.03391 ------------------------------------------------------------------------------------- Total -0.25088 1.53899 0.54789 0.00000 0.00000 -0.65527 in kB -0.26285 1.61242 0.57404 0.00000 0.00000 -0.68653 external pressure = 0.64 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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-0.023943 0.005070 -0.030177 24.76486 6.19490 6.42145 -0.023943 -0.005070 -0.030177 13.37805 6.19490 3.17836 0.023943 -0.005070 0.030177 22.17505 3.33335 2.83682 -0.023290 -0.022078 -0.013593 15.96786 3.33335 6.76300 0.023290 -0.022078 0.013593 6.24255 4.99845 6.72127 0.023290 0.022078 0.013593 12.44974 4.99845 2.79509 -0.023290 0.022078 -0.013593 12.88822 0.00000 7.63102 0.024244 -0.000000 -0.000672 5.80407 0.00000 1.88535 -0.024244 -0.000000 0.000672 11.99640 0.00000 8.96496 0.038510 -0.000000 0.027489 6.69589 0.00000 0.55141 -0.038510 -0.000000 -0.027489 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3776055101 eV energy without entropy= -688.3776055101 energy(sigma->0) = -688.37760551 d Force = 0.3628674E-01[ 0.238E-01, 0.488E-01] d Energy = 0.3859493E-01-0.231E-02 d Force = 0.8297534E+01[ 0.829E+01, 0.830E+01] d Ewald = 0.1332296E+02-0.503E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.038595 1 .order -0.038860 -0.052792 -0.024929 (g-gl).g = 0.207E+00 g.g = 0.210E+00 gl.gl = 0.190E+00 g(Force) = 0.205E+00 g(Stress)= 0.428E-02 ortho =-0.188E-02 gamma = 1.08974 trial = 0.25447 opt step = 0.48213 (harmonic = 0.48213) maximal distance =0.02650615 next E = -688.389023 (d E = -0.05001) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.8428955E-02 (-0.4834022E+00) number of electron 560.0000071 magnetization augmentation part 35.1379232 magnetization free energy = -0.676339593585E+03 energy without entropy= -0.676339593585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4869535E-02 (-0.1210446E-01) number of electron 560.0000071 magnetization augmentation part 35.1702328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9445 0.9445 free energy = -0.676344463121E+03 energy without entropy= -0.676344463121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1809447E-02 (-0.4422769E-03) number of electron 560.0000071 magnetization augmentation part 35.1735619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3851 1.0913 1.6789 free energy = -0.676342653674E+03 energy without entropy= -0.676342653674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.5959831E-03 (-0.2469217E-03) number of electron 560.0000071 magnetization augmentation part 35.1695843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 2.2162 0.9866 0.9866 free energy = -0.676342057691E+03 energy without entropy= -0.676342057691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2827330E-04 (-0.4611530E-04) number of electron 560.0000071 magnetization augmentation part 35.1695843 magnetization free energy = -0.676342029417E+03 energy without entropy= -0.676342029417E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3829 2 -35.3829 3 -35.0572 4 -35.0572 5 -35.0549 6 -35.0549 7 -35.0549 8 -35.0549 9 -39.3188 10 -39.4540 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2917560 Edisp (eV): -12.04647 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1130.16220 1130.16220 1130.16220 Ewald -4925.88731 -7887.70831 -7843.88084 -0.00000 0.00000 266.72465 Hartree 6006.35485 4012.04670 4296.15641 0.00006 0.00008 235.22815 E(xc) -2507.15424 -2512.91077 -2513.18170 0.00038 0.00003 0.55090 Local -9252.05340 -4521.60750 -4870.52528 0.00348 -0.00009 -513.44417 n-local -684.86281 -689.84354 -695.54855 0.00262 -0.00545 -0.55468 augment 152.55060 166.39040 166.50785 -0.00008 0.00013 1.50141 Kinetic 10095.73090 10317.61664 10345.41838 0.06847 0.00316 8.90821 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.95094 -13.10873 -14.12330 -0.00000 0.00000 0.04226 ------------------------------------------------------------------------------------- Total 1.88985 1.03708 0.98516 0.00000 0.00000 -1.04328 in kB 1.98177 1.08752 1.03308 0.00000 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6.50656 6.84204 0.105522 0.145911 0.057209 3.65046 2.13983 3.13609 0.028250 -0.032597 0.028731 15.02536 2.13983 6.37077 -0.028250 -0.032597 -0.028731 24.74278 6.19741 6.41111 -0.028250 0.032597 -0.028731 13.36788 6.19741 3.17643 0.028250 0.032597 0.028731 22.15589 3.33242 2.83047 -0.060727 -0.009809 -0.026011 15.95476 3.33242 6.75707 0.060727 -0.009809 0.026011 6.23734 5.00482 6.71673 0.060727 0.009809 0.026011 12.43847 5.00482 2.79013 -0.060727 0.009809 -0.026011 12.87759 0.00000 7.62613 0.131639 -0.000000 -0.057200 5.79822 0.00000 1.88073 -0.131639 -0.000000 0.057200 11.99225 0.00000 8.95718 0.016302 -0.000000 0.092341 6.68356 0.00000 0.54969 -0.016302 -0.000000 -0.092341 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3884954594 eV energy without entropy= -688.3884954594 energy(sigma->0) = -688.38849546 d Force = 0.1127264E-01[ 0.124E-02, 0.213E-01] d Energy = 0.1088995E-01 0.383E-03 d Force = 0.7420121E+01[ 0.742E+01, 0.742E+01] d Ewald = 0.1190564E+02-0.449E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1760084E-01 (-0.3488774E+00) number of electron 560.0000062 magnetization augmentation part 35.1669568 magnetization free energy = -0.676359658528E+03 energy without entropy= -0.676359658528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.5841827E-02 (-0.7648424E-02) number of electron 560.0000062 magnetization augmentation part 35.1699460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0665 1.0665 free energy = -0.676365500355E+03 energy without entropy= -0.676365500355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1019146E-02 (-0.2127911E-03) number of electron 560.0000062 magnetization augmentation part 35.1727195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 1.0705 1.8718 free energy = -0.676364481209E+03 energy without entropy= -0.676364481209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2608196E-03 (-0.1353653E-03) number of electron 560.0000062 magnetization augmentation part 35.1728298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4203 2.1777 1.0417 1.0417 free energy = -0.676364220389E+03 energy without entropy= -0.676364220389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.4224552E-05 (-0.1933935E-04) number of electron 560.0000062 magnetization augmentation part 35.1728298 magnetization free energy = -0.676364216164E+03 energy without entropy= -0.676364216164E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3826 2 -35.3826 3 -35.0514 4 -35.0514 5 -35.0516 6 -35.0516 7 -35.0516 8 -35.0516 9 -39.3352 10 -39.4586 11 -39.0541 12 -39.0541 13 -38.8174 14 -38.8174 15 -38.8174 16 -38.8174 17 -94.9866 18 -94.9866 19 -94.9866 20 -94.9866 21 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2.14139 6.36383 -0.027158 -0.036726 -0.026187 24.73334 6.20014 6.40220 -0.027158 0.036726 -0.026187 13.36452 6.20014 3.17447 0.027158 0.036726 0.026187 22.14764 3.33209 2.82395 -0.033043 -0.018041 -0.011176 15.95021 3.33209 6.75272 0.033043 -0.018041 0.011176 6.23557 5.00944 6.71435 0.033043 0.018041 0.011176 12.43300 5.00944 2.78558 -0.033043 0.018041 -0.011176 12.87483 0.00000 7.62165 0.099706 -0.000000 -0.048510 5.79375 0.00000 1.87828 -0.099706 -0.000000 0.048510 11.99144 0.00000 8.95335 0.005450 -0.000000 0.099041 6.67713 0.00000 0.54658 -0.005450 -0.000000 -0.099041 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4128736041 eV energy without entropy= -688.4128736041 energy(sigma->0) = -688.41287360 d Force = 0.2436852E-01[ 0.173E-01, 0.314E-01] d Energy = 0.2437814E-01-0.962E-05 d Force =-0.1598716E+01[-0.162E+01,-0.157E+01] d Ewald =-0.1738371E+01 0.140E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024378 1 .order -0.024440 -0.031534 -0.017345 (g-gl).g = 0.973E-01 g.g = 0.105E+00 gl.gl = 0.210E+00 g(Force) = 0.102E+00 g(Stress)= 0.289E-02 ortho =-0.131E-03 gamma = 0.46462 trial = 0.30000 opt step = 0.66670 (harmonic = 0.66670) maximal distance =0.01699575 next E = -688.423536 (d E = -0.03504) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1244353E-02 (-0.5206806E+00) number of electron 560.0000047 magnetization augmentation part 35.1710536 magnetization free energy = -0.676365464742E+03 energy without entropy= -0.676365464742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.8640894E-02 (-0.1136012E-01) number of electron 560.0000047 magnetization augmentation part 35.1749399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0720 1.0720 free energy = -0.676374105636E+03 energy without entropy= -0.676374105636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1538751E-02 (-0.3170982E-03) number of electron 560.0000047 magnetization augmentation part 35.1782720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4784 1.0659 1.8910 free energy = -0.676372566885E+03 energy without entropy= -0.676372566885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3935520E-03 (-0.2016203E-03) number of electron 560.0000047 magnetization augmentation part 35.1784065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4227 2.1847 1.0417 1.0417 free energy = -0.676372173333E+03 energy without entropy= -0.676372173333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.6785194E-05 (-0.3030242E-04) number of electron 560.0000047 magnetization augmentation part 35.1784065 magnetization free energy = -0.676372166548E+03 energy without entropy= -0.676372166548E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3836 2 -35.3836 3 -35.0458 4 -35.0458 5 -35.0451 6 -35.0451 7 -35.0451 8 -35.0451 9 -39.3539 10 -39.4671 11 -39.0536 12 -39.0536 13 -38.8334 14 -38.8334 15 -38.8334 16 -38.8334 17 -94.9841 18 -94.9841 19 -94.9841 20 -94.9841 21 -94.8062 22 -94.8062 23 -94.8062 24 -94.8062 25 -93.8280 26 -93.8280 27 -93.5134 28 -93.5134 29 -93.3197 30 -93.3197 31 -93.3197 32 -93.3197 33 -74.3731 34 -74.3731 35 -74.3731 36 -74.3731 37 -74.4289 38 -74.4289 39 -74.4289 40 -74.4289 41 -74.4967 42 -74.4966 43 -74.4967 44 -74.4966 45 -74.6109 46 -74.6109 47 -74.6109 48 -74.6109 49 -74.4547 50 -74.4547 51 -74.4547 52 -74.4547 53 -74.5094 54 -74.5094 55 -74.5094 56 -74.5094 57 -74.5690 58 -74.5690 59 -74.5690 60 -74.5690 61 -74.1057 62 -74.1057 63 -74.1057 64 -74.1057 65 -75.9988 66 -75.9988 67 -75.5275 68 -75.5275 69 -75.2442 70 -75.2442 71 -75.2442 72 -75.2442 73 -74.8137 74 -74.8137 75 -74.8137 76 -74.8137 77 -75.0911 78 -75.0911 79 -75.0911 80 -75.0911 81 -75.1761 82 -75.1761 83 -75.1761 84 -75.1761 85 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4235135862 eV energy without entropy= -688.4235135862 energy(sigma->0) = -688.42351359 d Force = 0.1070257E-01[ 0.269E-03, 0.211E-01] d Energy = 0.1063998E-01 0.626E-04 d Force =-0.2018290E+01[-0.205E+01,-0.198E+01] d Ewald =-0.2181795E+01 0.164E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2113592E-01 (-0.1537412E+00) number of electron 560.0000040 magnetization augmentation part 35.1780892 magnetization free energy = -0.676393309253E+03 energy without entropy= -0.676393309253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2055021E-02 (-0.3149732E-02) number of electron 560.0000040 magnetization augmentation part 35.1698276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9836 0.9836 free energy = -0.676395364274E+03 energy without entropy= -0.676395364274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3869814E-03 (-0.9273144E-04) number of electron 560.0000040 magnetization augmentation part 35.1701294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4391 1.0527 1.8255 free energy = -0.676394977292E+03 energy without entropy= -0.676394977292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1210916E-03 (-0.5881037E-04) number of electron 560.0000040 magnetization augmentation part 35.1717484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 2.1997 0.9855 0.9855 free energy = -0.676394856201E+03 energy without entropy= -0.676394856201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1218187E-04 (-0.7445614E-05) number of electron 560.0000040 magnetization augmentation part 35.1717484 magnetization free energy = -0.676394844019E+03 energy without entropy= -0.676394844019E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3822 2 -35.3822 3 -35.0501 4 -35.0501 5 -35.0449 6 -35.0449 7 -35.0449 8 -35.0449 9 -39.3554 10 -39.4907 11 -39.0552 12 -39.0552 13 -38.8458 14 -38.8458 15 -38.8458 16 -38.8458 17 -94.9848 18 -94.9848 19 -94.9848 20 -94.9848 21 -94.8114 22 -94.8114 23 -94.8114 24 -94.8114 25 -93.8277 26 -93.8277 27 -93.5122 28 -93.5122 29 -93.3188 30 -93.3188 31 -93.3188 32 -93.3188 33 -74.3751 34 -74.3751 35 -74.3751 36 -74.3751 37 -74.4382 38 -74.4382 39 -74.4382 40 -74.4382 41 -74.4992 42 -74.4992 43 -74.4992 44 -74.4992 45 -74.6098 46 -74.6098 47 -74.6098 48 -74.6098 49 -74.4725 50 -74.4725 51 -74.4725 52 -74.4725 53 -74.5132 54 -74.5132 55 -74.5132 56 -74.5132 57 -74.5649 58 -74.5648 59 -74.5649 60 -74.5648 61 -74.1106 62 -74.1105 63 -74.1106 64 -74.1105 65 -76.0047 66 -76.0047 67 -75.5317 68 -75.5317 69 -75.2441 70 -75.2441 71 -75.2441 72 -75.2441 73 -74.8080 74 -74.8079 75 -74.8080 76 -74.8079 77 -75.0988 78 -75.0988 79 -75.0988 80 -75.0988 81 -75.1727 82 -75.1728 83 -75.1727 84 -75.1728 85 -75.3199 86 -75.3199 87 -39.2080 88 -39.2080 89 -39.9187 90 -39.9187 91 -38.2443 92 -38.2443 93 -39.7855 94 -39.7855 95 -38.3607 96 -38.3606 97 -38.3607 98 -38.3606 99 -38.8797 100 -38.8797 101 -38.8797 102 -38.8797 103 -38.1024 104 -38.1025 105 -38.1024 106 -38.1025 107 -38.7566 108 -38.7566 109 -38.7566 110 -38.7566 111 -38.7840 112 -38.7838 113 -38.7840 114 -38.7838 115 -38.9439 116 -38.9440 117 -38.9439 118 -38.9440 119 -38.7540 120 -38.7541 121 -38.7540 122 -38.7541 123 -38.4145 124 -38.4144 125 -38.4145 126 -38.4144 127 -38.7543 128 -38.7543 129 -38.9624 130 -38.9624 E-fermi : -0.2994 XC(G=0): -8.5331 alpha+bet : -7.7107 Fermi energy: -0.2993909973 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1035 2.00000 2 -28.1035 2.00000 3 -27.7883 2.00000 4 -27.7879 2.00000 5 -27.7773 2.00000 6 -27.7767 2.00000 7 -27.7708 2.00000 8 -27.7707 2.00000 9 -23.4467 2.00000 10 -23.4375 2.00000 11 -23.3776 2.00000 12 -23.3753 2.00000 13 -23.2178 2.00000 14 -23.2115 2.00000 15 -23.1555 2.00000 16 -23.1503 2.00000 17 -20.7192 2.00000 18 -20.7095 2.00000 19 -20.4150 2.00000 20 -20.4015 2.00000 21 -19.9677 2.00000 22 -19.9651 2.00000 23 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1.47855 0.012944 -0.005807 -0.042644 12.82131 3.23446 8.00767 -0.012944 -0.005807 0.042644 9.32778 0.00000 4.74311 0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.47264 4.17521 4.72632 0.000000 0.000000 -0.000000 14.18292 4.17521 4.75990 0.000000 0.000000 -0.000000 19.21265 4.16564 2.38935 -0.007110 -0.022869 0.063895 18.86346 4.16564 7.16402 0.007110 -0.022869 -0.063895 9.15318 4.18478 7.13045 0.007110 0.022869 -0.063895 9.50237 4.18478 2.35577 -0.007110 0.022869 0.063895 20.91729 5.57069 4.93871 -0.064027 -0.070564 0.087744 17.15882 5.57069 4.61467 0.064027 -0.070564 -0.087744 7.44854 2.77973 4.58109 0.064027 0.070564 -0.087744 11.20701 2.77973 4.90513 -0.064027 0.070564 0.087744 16.73205 2.75618 9.32981 -0.137959 -0.103580 -0.011547 21.34406 2.75618 0.22357 0.137959 -0.103580 0.011547 11.63379 5.59424 0.18999 0.137959 0.103580 0.011547 7.02177 5.59424 9.29623 -0.137959 0.103580 -0.011547 3.86497 0.00000 2.62578 -0.019151 0.000000 0.008438 14.79058 0.00000 6.86044 0.019151 0.000000 -0.008438 2.12180 0.00000 5.81583 0.014464 0.000000 0.001176 16.53376 0.00000 3.67038 -0.014464 0.000000 -0.001176 22.77190 6.54918 1.38427 -0.028743 -0.017757 0.010352 15.30421 6.54918 8.16910 0.028743 -0.017757 -0.010352 5.59394 1.80124 8.13552 0.028743 0.017757 -0.010352 13.06162 1.80124 1.35070 -0.028743 0.017757 0.010352 20.11311 3.81840 8.72626 0.000843 0.058036 -0.034767 17.96300 3.81840 0.82712 -0.000843 0.058036 0.034767 8.25272 4.53202 0.79354 -0.000843 -0.058036 0.034767 10.40284 4.53202 8.69268 0.000843 -0.058036 -0.034767 20.49505 4.54766 3.97437 0.009731 -0.065161 -0.032825 17.58106 4.54766 5.57901 -0.009731 -0.065161 0.032825 7.87078 3.80275 5.54543 -0.009731 0.065161 0.032825 10.78477 3.80275 3.94079 0.009731 0.065161 -0.032825 20.36306 5.28074 6.28696 0.046368 0.060665 -0.044105 17.71305 5.28074 3.26642 -0.046368 0.060665 0.044105 8.00277 3.06968 3.23284 -0.046368 -0.060665 0.044105 10.65279 3.06968 6.25338 0.046368 -0.060665 -0.044105 20.49209 6.92951 4.49563 -0.007862 0.111569 -0.027227 17.58401 6.92951 5.05775 0.007862 0.111569 0.027227 7.87374 1.42091 5.02417 0.007862 -0.111569 0.027227 10.78182 1.42091 4.46205 -0.007862 -0.111569 -0.027227 20.07465 1.42270 9.18154 0.022291 0.065850 0.021576 18.00145 1.42270 0.37183 -0.022291 0.065850 -0.021576 8.29118 6.92772 0.33826 -0.022291 -0.065850 -0.021576 10.36438 6.92772 9.14796 0.022291 -0.065850 0.021576 20.81002 3.04062 1.60084 0.045348 -0.009431 -0.014801 17.26609 3.04062 7.95253 -0.045348 -0.009431 0.014801 7.55582 5.30980 7.91895 -0.045348 0.009431 0.014801 11.09974 5.30980 1.56727 0.045348 0.009431 -0.014801 22.40627 5.59377 5.04495 0.058189 0.035341 0.000745 15.66984 5.59377 4.50843 -0.058189 0.035341 -0.000745 5.95957 2.75665 4.47485 -0.058189 -0.035341 -0.000745 12.69599 2.75665 5.01137 0.058189 -0.035341 0.000745 3.39881 2.72582 0.18205 -0.169941 0.020848 0.014802 15.25674 2.72582 9.30417 0.169941 0.020848 -0.014802 24.96702 5.62460 9.33775 0.169941 -0.020848 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2.14428 6.34983 -0.022459 -0.024624 -0.022433 24.71686 6.20614 6.38341 -0.022459 0.024624 -0.022433 13.35925 6.20614 3.16997 0.022459 0.024624 0.022433 22.13375 3.33153 2.80963 0.007953 -0.031405 0.009345 15.94236 3.33153 6.74374 -0.007953 -0.031405 -0.009345 6.23209 5.01889 6.71016 -0.007953 0.031405 -0.009345 12.42347 5.01889 2.77605 0.007953 0.031405 0.009345 12.87041 0.00000 7.61271 0.028041 0.000000 -0.024431 5.78515 0.00000 1.87351 -0.028041 0.000000 0.024431 11.99010 0.00000 8.94691 -0.012151 0.000000 0.069263 6.66546 0.00000 0.53931 0.012151 0.000000 -0.069263 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4434268010 eV energy without entropy= -688.4434268010 energy(sigma->0) = -688.44342680 d Force = 0.1882627E-01[ 0.170E-01, 0.206E-01] d Energy = 0.1991321E-01-0.109E-02 d Force = 0.3670403E-01[ 0.358E-01, 0.376E-01] d Ewald =-0.2502605E+01 0.254E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019913 1 .order -0.019905 -0.021893 -0.017916 (g-gl).g = 0.160E+00 g.g = 0.158E+00 gl.gl = 0.105E+00 g(Force) = 0.149E+00 g(Stress)= 0.912E-02 ortho = 0.755E-03 gamma = 1.51689 trial = 0.13779 opt step = 0.55114 (harmonic = 0.75840) maximal distance =0.02686015 next E = -688.483767 (d E = -0.06025) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3082219E-01 (-0.1381382E+01) number of electron 560.0000024 magnetization augmentation part 35.1724403 magnetization free energy = -0.676425678387E+03 energy without entropy= -0.676425678387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1819599E-01 (-0.2795230E-01) number of electron 560.0000024 magnetization augmentation part 35.1489542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9866 0.9866 free energy = -0.676443874376E+03 energy without entropy= -0.676443874376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3521618E-02 (-0.8453038E-03) number of electron 560.0000024 magnetization augmentation part 35.1487097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4316 1.0583 1.8050 free energy = -0.676440352758E+03 energy without entropy= -0.676440352758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1061961E-02 (-0.5232536E-03) number of electron 560.0000024 magnetization augmentation part 35.1532172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3846 2.1865 0.9836 0.9836 free energy = -0.676439290797E+03 energy without entropy= -0.676439290797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7086489E-04 (-0.7723603E-04) number of electron 560.0000024 magnetization augmentation part 35.1532172 magnetization free energy = -0.676439219932E+03 energy without entropy= -0.676439219932E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3778 2 -35.3778 3 -35.0656 4 -35.0656 5 -35.0470 6 -35.0470 7 -35.0470 8 -35.0470 9 -39.3556 10 -39.5586 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0.027130 10.64791 3.06484 6.24433 -0.027379 -0.000444 -0.027130 20.48741 6.94050 4.47592 -0.075065 0.108499 -0.040044 17.57042 6.94050 5.04747 0.075065 0.108499 0.040044 7.86304 1.42086 5.02103 0.075065 -0.108499 0.040044 10.78003 1.42086 4.44948 -0.075065 -0.108499 -0.040044 20.06411 1.42451 9.16635 -0.065931 -0.051498 -0.013096 17.99371 1.42451 0.35704 0.065931 -0.051498 0.013096 8.28634 6.93685 0.33060 0.065931 0.051498 0.013096 10.35674 6.93685 9.13991 -0.065931 0.051498 -0.013096 20.80773 3.04183 1.58720 -0.007294 -0.009127 -0.015075 17.25009 3.04183 7.93620 0.007294 -0.009127 0.015075 7.54272 5.31953 7.90975 0.007294 0.009127 0.015075 11.10036 5.31953 1.56076 -0.007294 0.009127 -0.015075 22.39525 5.60503 5.02836 0.146096 -0.008947 -0.011062 15.66258 5.60503 4.49504 -0.146096 -0.008947 0.011062 5.95520 2.75633 4.46859 -0.146096 0.008947 0.011062 12.68787 2.75633 5.00192 0.146096 0.008947 -0.011062 3.39681 2.72679 0.18096 -0.054239 0.003473 0.008827 15.24626 2.72679 9.28955 0.054239 0.003473 -0.008827 24.95364 5.63457 9.31599 0.054239 -0.003473 -0.008827 13.10419 5.63457 0.20740 -0.054239 -0.003473 0.008827 0.64940 0.00000 2.13660 -0.040608 0.000000 0.095466 17.99367 0.00000 7.33391 0.040608 0.000000 -0.095466 9.62850 0.00000 6.83820 -0.002272 0.000000 -0.176013 9.01457 0.00000 2.63231 0.002272 0.000000 0.176013 3.61776 2.90379 6.16267 -0.048845 -0.060603 0.003063 15.02531 2.90379 3.30784 0.048845 -0.060603 -0.003063 24.73269 5.45757 3.33428 0.048845 0.060603 -0.003063 13.32514 5.45757 6.18911 -0.048845 0.060603 0.003063 19.76505 5.95105 1.54184 0.148700 0.046856 0.077860 18.29278 5.95105 7.98155 -0.148700 0.046856 -0.077860 8.58540 2.41032 7.95511 -0.148700 -0.046856 -0.077860 10.05767 2.41032 1.51540 0.148700 -0.046856 0.077860 19.29260 2.35360 6.28539 -0.093141 -0.076740 0.054966 18.76523 2.35360 3.23800 0.093141 -0.076740 -0.054966 9.05785 6.00777 3.21156 0.093141 0.076740 -0.054966 9.58522 6.00777 6.25895 -0.093141 0.076740 0.054966 3.54303 3.12420 3.22828 -0.027507 -0.048047 -0.024671 15.10004 3.12420 6.24223 0.027507 -0.048047 0.024671 24.80742 5.23717 6.26867 0.027507 0.048047 0.024671 13.25041 5.23717 3.25472 -0.027507 0.048047 -0.024671 11.93946 0.00000 7.96086 0.146869 0.000000 0.054562 6.70362 0.00000 1.50965 -0.146869 0.000000 -0.054562 1.62532 0.00000 2.30230 0.090604 0.000000 -0.069959 17.01775 0.00000 7.16821 -0.090604 0.000000 0.069959 0.24031 0.00000 3.02349 -0.002855 0.000000 0.005243 18.40276 0.00000 6.44702 0.002855 0.000000 -0.005243 10.55453 0.00000 7.25663 -0.033171 0.000000 -0.025861 8.08854 0.00000 2.21388 0.033171 0.000000 0.025861 8.99400 0.00000 7.57372 -0.009605 0.000000 0.064131 9.64908 0.00000 1.89679 0.009605 0.000000 -0.064131 4.28483 2.56828 6.83911 -0.096281 -0.024514 -0.063781 14.35824 2.56828 2.63140 0.096281 -0.024514 0.063781 24.06562 5.79308 2.65784 0.096281 0.024514 0.063781 13.99221 5.79308 6.86555 -0.096281 0.024514 -0.063781 3.07945 2.11730 5.90498 0.078755 0.112089 0.060557 15.56363 2.11730 3.56553 -0.078755 0.112089 -0.060557 25.27100 6.24407 3.59198 -0.078755 -0.112089 -0.060557 12.78682 6.24407 5.93142 0.078755 -0.112089 0.060557 20.75026 6.08284 1.47048 -0.111363 -0.003992 -0.029035 17.30757 6.08284 8.05291 0.111363 -0.003992 0.029035 7.60019 2.27853 8.02647 0.111363 0.003992 0.029035 11.04288 2.27853 1.44404 -0.111363 0.003992 -0.029035 19.46935 6.54498 2.26328 0.039690 0.041116 0.022477 18.58848 6.54498 7.26011 -0.039690 0.041116 -0.022477 8.88110 1.81638 7.23367 -0.039690 -0.041116 -0.022477 9.76197 1.81638 2.23684 0.039690 -0.041116 0.022477 20.13009 1.85089 6.20174 0.011078 -0.007792 -0.015358 17.92774 1.85089 3.32165 -0.011078 -0.007792 0.015358 8.22036 6.51048 3.29521 -0.011078 0.007792 0.015358 10.42271 6.51048 6.17530 0.011078 0.007792 -0.015358 18.72864 1.82604 6.89141 0.087978 -0.128870 0.019169 19.32919 1.82604 2.63198 -0.087978 -0.128870 -0.019169 9.62181 6.53533 2.60554 -0.087978 0.128870 -0.019169 9.02126 6.53533 6.86497 0.087978 0.128870 0.019169 3.64839 2.14723 3.13724 0.010523 0.026682 0.021163 14.99468 2.14723 6.33327 -0.010523 0.026682 -0.021163 24.70206 6.21414 6.35971 -0.010523 -0.026682 -0.021163 13.35577 6.21414 3.16368 0.010523 -0.026682 0.021163 22.12232 3.33107 2.79060 0.026780 -0.042569 0.015611 15.93551 3.33107 6.73279 -0.026780 -0.042569 -0.015611 6.22813 5.03029 6.70635 -0.026780 0.042569 -0.015611 12.41494 5.03029 2.76416 0.026780 0.042569 0.015611 12.86732 0.00000 7.60227 -0.065486 0.000000 0.014835 5.77576 0.00000 1.86824 0.065486 0.000000 -0.014835 11.98905 0.00000 8.94163 -0.024866 0.000000 -0.040882 6.65402 0.00000 0.52888 0.024866 0.000000 0.040882 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4795184117 eV energy without entropy= -688.4795184117 energy(sigma->0) = -688.47951841 d Force = 0.3470271E-01[ 0.184E-01, 0.510E-01] d Energy = 0.3609161E-01-0.139E-02 d Force = 0.8880070E-01[ 0.764E-01, 0.101E+00] d Ewald =-0.7513803E+01 0.760E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7866322E-01 (-0.5500173E+01) number of electron 559.9999985 magnetization augmentation part 35.1555564 magnetization free energy = -0.676360627579E+03 energy without entropy= -0.676360627579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.7277803E-01 (-0.1107614E+00) number of electron 559.9999985 magnetization augmentation part 35.1107070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9971 0.9971 free energy = -0.676433405609E+03 energy without entropy= -0.676433405609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1421729E-01 (-0.3450434E-02) number of electron 559.9999985 magnetization augmentation part 35.1059512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4265 1.0589 1.7940 free energy = -0.676419188318E+03 energy without entropy= -0.676419188318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4210816E-02 (-0.2021935E-02) number of electron 559.9999985 magnetization augmentation part 35.1134991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3896 2.1893 0.9898 0.9898 free energy = -0.676414977502E+03 energy without entropy= -0.676414977502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2763884E-03 (-0.3007088E-03) number of electron 559.9999985 magnetization augmentation part 35.1144834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3708 2.4292 1.1062 1.1062 0.8415 free energy = -0.676414701113E+03 energy without entropy= -0.676414701113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1786883E-04 (-0.8615669E-04) number of electron 559.9999985 magnetization augmentation part 35.1144834 magnetization free energy = -0.676414683245E+03 energy without entropy= -0.676414683245E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3678 2 -35.3678 3 -35.1001 4 -35.1001 5 -35.0513 6 -35.0513 7 -35.0513 8 -35.0513 9 -39.3515 10 -39.7030 11 -39.0655 12 -39.0655 13 -38.9444 14 -38.9444 15 -38.9444 16 -38.9444 17 -94.9832 18 -94.9832 19 -94.9832 20 -94.9832 21 -94.8615 22 -94.8615 23 -94.8615 24 -94.8615 25 -93.8340 26 -93.8340 27 -93.5038 28 -93.5038 29 -93.3176 30 -93.3176 31 -93.3176 32 -93.3176 33 -74.3886 34 -74.3886 35 -74.3886 36 -74.3886 37 -74.5114 38 -74.5114 39 -74.5114 40 -74.5114 41 -74.5080 42 -74.5080 43 -74.5080 44 -74.5080 45 -74.6040 46 -74.6040 47 -74.6040 48 -74.6040 49 -74.6320 50 -74.6321 51 -74.6320 52 -74.6321 53 -74.5458 54 -74.5458 55 -74.5458 56 -74.5458 57 -74.5229 58 -74.5228 59 -74.5229 60 -74.5228 61 -74.1496 62 -74.1496 63 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-28.0900 2.00000 2 -28.0900 2.00000 3 -27.8375 2.00000 4 -27.8374 2.00000 5 -27.7834 2.00000 6 -27.7833 2.00000 7 -27.7767 2.00000 8 -27.7766 2.00000 9 -23.4806 2.00000 10 -23.4719 2.00000 11 -23.4128 2.00000 12 -23.4105 2.00000 13 -23.3201 2.00000 14 -23.3135 2.00000 15 -23.2597 2.00000 16 -23.2544 2.00000 17 -20.7176 2.00000 18 -20.7081 2.00000 19 -20.3831 2.00000 20 -20.3667 2.00000 21 -19.9350 2.00000 22 -19.9329 2.00000 23 -19.8969 2.00000 24 -19.8734 2.00000 25 -19.8407 2.00000 26 -19.8321 2.00000 27 -19.8240 2.00000 28 -19.8180 2.00000 29 -19.7936 2.00000 30 -19.7650 2.00000 31 -19.7225 2.00000 32 -19.7112 2.00000 33 -19.6881 2.00000 34 -19.6879 2.00000 35 -19.5030 2.00000 36 -19.4888 2.00000 37 -19.4248 2.00000 38 -19.4234 2.00000 39 -19.3044 2.00000 40 -19.2921 2.00000 41 -19.2601 2.00000 42 -19.2584 2.00000 43 -19.2563 2.00000 44 -19.1992 2.00000 45 -19.1975 2.00000 46 -19.1746 2.00000 47 -19.1591 2.00000 48 -19.1461 2.00000 49 -19.1422 2.00000 50 -19.1095 2.00000 51 -19.1093 2.00000 52 -19.1079 2.00000 53 -19.0835 2.00000 54 -19.0578 2.00000 55 -19.0158 2.00000 56 -19.0128 2.00000 57 -18.9802 2.00000 58 -18.9775 2.00000 59 -18.9718 2.00000 60 -18.9662 2.00000 61 -18.9209 2.00000 62 -18.9204 2.00000 63 -13.4444 2.00000 64 -13.4438 2.00000 65 -13.0497 2.00000 66 -13.0463 2.00000 67 -13.0231 2.00000 68 -13.0208 2.00000 69 -12.9235 2.00000 70 -12.9234 2.00000 71 -11.6149 2.00000 72 -11.6147 2.00000 73 -11.5937 2.00000 74 -11.5912 2.00000 75 -11.5607 2.00000 76 -11.5605 2.00000 77 -11.3802 2.00000 78 -11.3759 2.00000 79 -11.3629 2.00000 80 -11.3623 2.00000 81 -11.3555 2.00000 82 -11.3510 2.00000 83 -11.3447 2.00000 84 -11.3302 2.00000 85 -11.3199 2.00000 86 -11.3178 2.00000 87 -11.2896 2.00000 88 -11.2880 2.00000 89 -11.2840 2.00000 90 -11.2814 2.00000 91 -11.2795 2.00000 92 -11.2716 2.00000 93 -11.2618 2.00000 94 -11.2592 2.00000 95 -9.5418 2.00000 96 -9.3716 2.00000 97 -9.3120 2.00000 98 -9.2339 2.00000 99 -9.1404 2.00000 100 -8.9621 2.00000 101 -8.9440 2.00000 102 -8.8276 2.00000 103 -8.4865 2.00000 104 -8.4679 2.00000 105 -8.2904 2.00000 106 -8.2658 2.00000 107 -7.8977 2.00000 108 -7.8087 2.00000 109 -7.7989 2.00000 110 -7.7610 2.00000 111 -7.7525 2.00000 112 -7.7304 2.00000 113 -7.6932 2.00000 114 -7.6482 2.00000 115 -7.6180 2.00000 116 -7.5990 2.00000 117 -7.5953 2.00000 118 -7.5935 2.00000 119 -7.5732 2.00000 120 -7.5403 2.00000 121 -7.3713 2.00000 122 -7.3625 2.00000 123 -7.3018 2.00000 124 -7.2482 2.00000 125 -7.0742 2.00000 126 -7.0624 2.00000 127 -7.0123 2.00000 128 -7.0016 2.00000 129 -6.8632 2.00000 130 -6.7975 2.00000 131 -6.6992 2.00000 132 -6.6787 2.00000 133 -6.6617 2.00000 134 -6.6566 2.00000 135 -6.6276 2.00000 136 -6.5613 2.00000 137 -6.5133 2.00000 138 -6.4259 2.00000 139 -6.3934 2.00000 140 -6.3759 2.00000 141 -6.3431 2.00000 142 -6.3220 2.00000 143 -6.2774 2.00000 144 -6.2680 2.00000 145 -6.1217 2.00000 146 -6.1010 2.00000 147 -5.9228 2.00000 148 -5.8696 2.00000 149 -5.6731 2.00000 150 -5.6724 2.00000 151 -5.5576 2.00000 152 -5.4814 2.00000 153 -5.4291 2.00000 154 -5.4106 2.00000 155 -5.0825 2.00000 156 -5.0062 2.00000 157 -5.0052 2.00000 158 -4.8307 2.00000 159 -4.8195 2.00000 160 -4.7376 2.00000 161 -4.7364 2.00000 162 -4.5940 2.00000 163 -4.5756 2.00000 164 -4.4405 2.00000 165 -4.3917 2.00000 166 -4.2974 2.00000 167 -4.1815 2.00000 168 -4.1232 2.00000 169 -4.0079 2.00000 170 -3.8584 2.00000 171 -3.7463 2.00000 172 -3.7411 2.00000 173 -3.6373 2.00000 174 -3.6277 2.00000 175 -3.6263 2.00000 176 -3.5947 2.00000 177 -3.5904 2.00000 178 -3.5110 2.00000 179 -3.5045 2.00000 180 -3.4808 2.00000 181 -3.4302 2.00000 182 -3.3940 2.00000 183 -3.3622 2.00000 184 -3.3317 2.00000 185 -3.3280 2.00000 186 -3.2956 2.00000 187 -3.2574 2.00000 188 -3.2274 2.00000 189 -3.1957 2.00000 190 -3.1462 2.00000 191 -3.1334 2.00000 192 -3.1288 2.00000 193 -3.1249 2.00000 194 -3.1068 2.00000 195 -3.0705 2.00000 196 -3.0303 2.00000 197 -3.0208 2.00000 198 -2.9789 2.00000 199 -2.9426 2.00000 200 -2.9096 2.00000 201 -2.8684 2.00000 202 -2.7928 2.00000 203 -2.7860 2.00000 204 -2.7641 2.00000 205 -2.7269 2.00000 206 -2.7120 2.00000 207 -2.6659 2.00000 208 -2.5970 2.00000 209 -2.5577 2.00000 210 -2.5567 2.00000 211 -2.5552 2.00000 212 -2.4724 2.00000 213 -2.4283 2.00000 214 -2.4195 2.00000 215 -2.4041 2.00000 216 -2.4017 2.00000 217 -2.3997 2.00000 218 -2.2935 2.00000 219 -2.2658 2.00000 220 -2.2052 2.00000 221 -2.1335 2.00000 222 -2.1278 2.00000 223 -2.1231 2.00000 224 -1.9305 2.00000 225 -1.9281 2.00000 226 -1.9170 2.00000 227 -1.9136 2.00000 228 -1.8490 2.00000 229 -1.7981 2.00000 230 -1.7273 2.00000 231 -1.7228 2.00000 232 -1.7182 2.00000 233 -1.6726 2.00000 234 -1.6688 2.00000 235 -1.6354 2.00000 236 -1.6170 2.00000 237 -1.5689 2.00000 238 -1.5330 2.00000 239 -1.4442 2.00000 240 -1.4298 2.00000 241 -1.4280 2.00000 242 -1.4020 2.00000 243 -1.3335 2.00000 244 -1.3016 2.00000 245 -1.2969 2.00000 246 -1.2331 2.00000 247 -1.2034 2.00000 248 -1.1991 2.00000 249 -1.1822 2.00000 250 -1.1517 2.00000 251 -1.1433 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0.50805 0.051624 0.000000 0.252148 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4382699173 eV energy without entropy= -688.4382699173 energy(sigma->0) = -688.43826992 d Force =-0.3620602E-01[-0.109E+00, 0.367E-01] d Energy =-0.4124849E-01 0.504E-02 d Force = 0.4305180E-01[-0.475E-01, 0.134E+00] d Ewald =-0.1509812E+02 0.151E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6588106E-03 (-0.3256337E+01) number of electron 560.0000018 magnetization augmentation part 35.1215182 magnetization free energy = -0.676415359924E+03 energy without entropy= -0.676415359924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4302797E-01 (-0.6754696E-01) number of electron 560.0000018 magnetization augmentation part 35.1628321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9313 0.9313 free energy = -0.676458387896E+03 energy without entropy= -0.676458387896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.8334744E-02 (-0.1989707E-02) number of electron 560.0000018 magnetization augmentation part 35.1560846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4188 1.0679 1.7698 free energy = -0.676450053153E+03 energy without entropy= -0.676450053153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2697615E-02 (-0.1325097E-02) number of electron 560.0000018 magnetization augmentation part 35.1472540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3827 2.1696 0.9893 0.9893 free energy = -0.676447355537E+03 energy without entropy= -0.676447355537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1194335E-03 (-0.1977843E-03) number of electron 560.0000018 magnetization augmentation part 35.1461560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3711 2.4370 0.8576 1.0948 1.0948 free energy = -0.676447236104E+03 energy without entropy= -0.676447236104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2400004E-04 (-0.6249199E-04) number of electron 560.0000018 magnetization augmentation part 35.1461560 magnetization free energy = -0.676447260104E+03 energy without entropy= -0.676447260104E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3729 2 -35.3729 3 -35.0802 4 -35.0802 5 -35.0489 6 -35.0489 7 -35.0489 8 -35.0489 9 -39.3486 10 -39.6075 11 -39.0570 12 -39.0569 13 -38.8981 14 -38.8981 15 -38.8981 16 -38.8981 17 -94.9849 18 -94.9849 19 -94.9849 20 -94.9849 21 -94.8435 22 -94.8435 23 -94.8435 24 -94.8435 25 -93.8298 26 -93.8298 27 -93.5115 28 -93.5115 29 -93.3159 30 -93.3158 31 -93.3159 32 -93.3158 33 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-38.8745 116 -38.8746 117 -38.8745 118 -38.8746 119 -38.7264 120 -38.7265 121 -38.7264 122 -38.7265 123 -38.3880 124 -38.3879 125 -38.3880 126 -38.3879 127 -38.6694 128 -38.6694 129 -38.8691 130 -38.8691 E-fermi : -0.2844 XC(G=0): -8.5290 alpha+bet : -7.7017 Fermi energy: -0.2844433120 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0940 2.00000 2 -28.0940 2.00000 3 -27.8173 2.00000 4 -27.8172 2.00000 5 -27.7804 2.00000 6 -27.7803 2.00000 7 -27.7738 2.00000 8 -27.7738 2.00000 9 -23.4629 2.00000 10 -23.4540 2.00000 11 -23.3945 2.00000 12 -23.3922 2.00000 13 -23.2747 2.00000 14 -23.2683 2.00000 15 -23.2134 2.00000 16 -23.2081 2.00000 17 -20.7284 2.00000 18 -20.7189 2.00000 19 -20.3860 2.00000 20 -20.3710 2.00000 21 -19.9507 2.00000 22 -19.9487 2.00000 23 -19.9163 2.00000 24 -19.8909 2.00000 25 -19.8582 2.00000 26 -19.8524 2.00000 27 -19.8339 2.00000 28 -19.8293 2.00000 29 -19.8140 2.00000 30 -19.7877 2.00000 31 -19.7574 2.00000 32 -19.7556 2.00000 33 -19.7375 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0.00000 284 5.9615 0.00000 285 6.0398 0.00000 286 6.2345 0.00000 287 6.3305 0.00000 288 6.4158 0.00000 289 6.4549 0.00000 290 6.4563 0.00000 291 6.8460 0.00000 292 6.8558 0.00000 293 6.8632 0.00000 294 7.0330 0.00000 295 7.0972 0.00000 296 7.1396 0.00000 297 7.2326 0.00000 298 7.2338 0.00000 299 7.3753 0.00000 300 7.4024 0.00000 301 7.4612 0.00000 302 7.5144 0.00000 303 7.5414 0.00000 304 7.6127 0.00000 305 7.6599 0.00000 306 7.6739 0.00000 307 7.7533 0.00000 308 7.7626 0.00000 309 7.7738 0.00000 310 7.7784 0.00000 311 7.8516 0.00000 312 7.8959 0.00000 313 7.9199 0.00000 314 7.9337 0.00000 315 8.0035 0.00000 316 8.0109 0.00000 317 8.0551 0.00000 318 8.0708 0.00000 319 8.0889 0.00000 320 8.1047 0.00000 321 8.1173 0.00000 322 8.1378 0.00000 323 8.2090 0.00000 324 8.2470 0.00000 325 8.2613 0.00000 326 8.2679 0.00000 327 8.3441 0.00000 328 8.3645 0.00000 329 8.3741 0.00000 330 8.5044 0.00000 331 8.5052 0.00000 332 8.5243 0.00000 333 8.5755 0.00000 334 8.5850 0.00000 335 8.6146 0.00000 336 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15.93235 3.33084 6.72775 -0.037913 -0.047279 -0.020825 6.22631 5.03556 6.70459 -0.037913 0.047279 -0.020825 12.41102 5.03556 2.75869 0.037913 0.047279 0.020825 12.86588 0.00000 7.59746 -0.110502 0.000000 0.034027 5.77144 0.00000 1.86583 0.110502 0.000000 -0.034027 11.98855 0.00000 8.93918 -0.031123 0.000000 -0.091184 6.64878 0.00000 0.52411 0.031123 0.000000 0.091184 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4837317397 eV energy without entropy= -688.4837317397 energy(sigma->0) = -688.48373174 d Force = 0.4020302E-01[-0.364E-02, 0.840E-01] d Energy = 0.4546182E-01-0.526E-02 d Force =-0.7457925E-01[-0.130E+00,-0.189E-01] d Ewald = 0.1160784E+02-0.117E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1746881E-01 (-0.3315366E+00) number of electron 560.0000009 magnetization augmentation part 35.1586898 magnetization free energy = -0.676464704912E+03 energy without entropy= -0.676464704912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4683129E-02 (-0.7486989E-02) number of electron 560.0000009 magnetization augmentation part 35.1464527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1300 1.1300 free energy = -0.676469388041E+03 energy without entropy= -0.676469388041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1000789E-02 (-0.2236360E-03) number of electron 560.0000009 magnetization augmentation part 35.1420329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5472 1.0737 2.0208 free energy = -0.676468387253E+03 energy without entropy= -0.676468387253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2479017E-03 (-0.1382145E-03) number of electron 560.0000009 magnetization augmentation part 35.1440536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4634 2.3020 1.0441 1.0441 free energy = -0.676468139351E+03 energy without entropy= -0.676468139351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.1437985E-04 (-0.2364171E-04) number of electron 560.0000009 magnetization augmentation part 35.1440536 magnetization free energy = -0.676468124971E+03 energy without entropy= -0.676468124971E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3742 2 -35.3742 3 -35.0762 4 -35.0762 5 -35.0597 6 -35.0597 7 -35.0597 8 -35.0597 9 -39.3496 10 -39.5837 11 -39.0680 12 -39.0680 13 -38.9126 14 -38.9126 15 -38.9126 16 -38.9126 17 -94.9993 18 -94.9993 19 -94.9993 20 -94.9993 21 -94.8417 22 -94.8416 23 -94.8417 24 -94.8416 25 -93.8240 26 -93.8240 27 -93.4978 28 -93.4978 29 -93.3142 30 -93.3142 31 -93.3142 32 -93.3142 33 -74.3959 34 -74.3959 35 -74.3959 36 -74.3959 37 -74.4698 38 -74.4698 39 -74.4698 40 -74.4698 41 -74.5366 42 -74.5366 43 -74.5366 44 -74.5366 45 -74.6125 46 -74.6125 47 -74.6125 48 -74.6125 49 -74.5237 50 -74.5237 51 -74.5237 52 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0.190E-10 -.682E-10 -.744E-10 0.392E-12 0.735E-12 0.000E+00 0.276E-13 -.799E-14 -.178E-13 0.294E-11 -.342E-11 -.160E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.17752 0.00000 4.01028 0.016747 0.000000 -0.006758 5.45868 0.00000 5.44629 -0.016747 0.000000 0.006758 3.03460 0.00000 8.82542 0.005732 0.000000 -0.010539 15.60159 0.00000 0.63115 -0.005732 0.000000 0.010539 22.50614 5.12751 8.01608 0.007376 0.012500 0.020706 15.54445 5.12751 1.47990 -0.007376 0.012500 -0.020706 5.83725 3.24182 1.46019 -0.007376 -0.012500 -0.020706 12.79895 3.24182 7.99637 0.007376 -0.012500 0.020706 9.31810 0.00000 4.72828 0.000000 0.000000 0.000000 0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.46450 4.18466 4.71843 0.000000 0.000000 0.000000 14.17170 4.18466 4.73814 0.000000 0.000000 0.000000 19.20026 4.16903 2.36711 0.021184 0.112805 -0.006693 18.85033 4.16903 7.12887 -0.021184 0.112805 0.006693 9.14314 4.20030 7.10916 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7.21066 -0.060408 0.010831 0.032913 9.76950 1.81562 2.24590 0.060408 0.010831 -0.032913 20.12294 1.85685 6.18910 -0.038480 0.021507 -0.024624 17.92765 1.85685 3.30688 0.038480 0.021507 0.024624 8.22045 6.51247 3.28717 0.038480 -0.021507 0.024624 10.41574 6.51247 6.16939 -0.038480 -0.021507 -0.024624 18.72968 1.82123 6.89337 0.093111 -0.100381 -0.008500 19.32091 1.82123 2.60262 -0.093111 -0.100381 0.008500 9.61372 6.54810 2.58291 -0.093111 0.100381 0.008500 9.02248 6.54810 6.87366 0.093111 0.100381 -0.008500 3.64854 2.15002 3.13810 0.005856 0.003537 0.013424 14.98766 2.15002 6.31847 -0.005856 0.003537 -0.013424 24.69486 6.21931 6.33818 -0.005856 -0.003537 -0.013424 13.35574 6.21931 3.15781 0.005856 -0.003537 0.013424 22.11816 3.32964 2.77342 0.014195 -0.044878 0.009433 15.93243 3.32964 6.72256 -0.014195 -0.044878 -0.009433 6.22524 5.03969 6.70285 -0.014195 0.044878 -0.009433 12.41096 5.03969 2.75371 0.014195 0.044878 0.009433 12.86567 0.00000 7.59347 -0.039049 0.000000 0.020832 5.77052 0.00000 1.86310 0.039049 0.000000 -0.020832 11.98976 0.00000 8.93569 -0.017403 0.000000 -0.040780 6.64643 0.00000 0.52088 0.017403 0.000000 0.040780 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5011267720 eV energy without entropy= -688.5011267720 energy(sigma->0) = -688.50112677 d Force = 0.1728807E-01[ 0.104E-01, 0.242E-01] d Energy = 0.1739503E-01-0.107E-03 d Force = 0.2879266E+01[ 0.283E+01, 0.293E+01] d Ewald =-0.6009961E+00 0.348E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017395 1 .order -0.017593 -0.024615 -0.010571 (g-gl).g = 0.931E-01 g.g = 0.938E-01 gl.gl = 0.158E+00 g(Force) = 0.902E-01 g(Stress)= 0.360E-02 ortho = 0.233E-02 gamma = 0.58987 trial = 0.25849 opt step = 0.45308 (harmonic = 0.45308) maximal distance =0.01198902 next E = -688.505304 (d E = -0.02157) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4535658E-02 (-0.1882574E+00) number of electron 560.0000001 magnetization augmentation part 35.1542682 magnetization free energy = -0.676472675008E+03 energy without entropy= -0.676472675008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2790999E-02 (-0.4314787E-02) number of electron 560.0000001 magnetization augmentation part 35.1453193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1381 1.1381 free energy = -0.676475466008E+03 energy without entropy= -0.676475466008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.5501851E-03 (-0.1235996E-03) number of electron 560.0000001 magnetization augmentation part 35.1422515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5451 1.0673 2.0230 free energy = -0.676474915823E+03 energy without entropy= -0.676474915823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1401477E-03 (-0.7564218E-04) number of electron 560.0000001 magnetization augmentation part 35.1438264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 2.3091 1.0412 1.0412 free energy = -0.676474775675E+03 energy without entropy= -0.676474775675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.1020408E-04 (-0.1272472E-04) number of electron 560.0000001 magnetization augmentation part 35.1438264 magnetization free energy = -0.676474765471E+03 energy without entropy= -0.676474765471E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3757 2 -35.3757 3 -35.0743 4 -35.0743 5 -35.0702 6 -35.0702 7 -35.0702 8 -35.0702 9 -39.3510 10 -39.5658 11 -39.0762 12 -39.0762 13 -38.9256 14 -38.9256 15 -38.9256 16 -38.9256 17 -95.0117 18 -95.0117 19 -95.0117 20 -95.0117 21 -94.8425 22 -94.8425 23 -94.8425 24 -94.8425 25 -93.8187 26 -93.8187 27 -93.4872 28 -93.4872 29 -93.3137 30 -93.3137 31 -93.3137 32 -93.3137 33 -74.4025 34 -74.4025 35 -74.4025 36 -74.4025 37 -74.4681 38 -74.4681 39 -74.4681 40 -74.4681 41 -74.5618 42 -74.5618 43 -74.5618 44 -74.5618 45 -74.6205 46 -74.6205 47 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----------------------------------------------------------------------------------------------- -.123E-10 -.152E-09 0.112E-09 0.611E-12 0.425E-12 0.853E-13 -.160E-13 0.910E-14 -.195E-13 0.846E-11 0.210E-10 0.167E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.17857 0.00000 4.00754 0.018476 -0.000000 -0.009447 5.45677 0.00000 5.44397 -0.018476 -0.000000 0.009447 3.03240 0.00000 8.82361 0.001189 -0.000000 -0.009338 15.60294 0.00000 0.62790 -0.001189 -0.000000 0.009338 22.50498 5.12893 8.01163 0.012278 0.013900 0.017718 15.54649 5.12893 1.47410 -0.012278 0.013900 -0.017718 5.83843 3.24260 1.45699 -0.012278 -0.013900 -0.017718 12.79692 3.24260 7.99452 0.012278 -0.013900 0.017718 9.31767 0.00000 4.72575 0.000000 -0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.46364 4.18577 4.71720 0.000000 -0.000000 -0.000000 14.17171 4.18577 4.73431 0.000000 -0.000000 -0.000000 19.20096 4.17008 2.36290 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0.043476 -0.001268 12.41091 5.04280 2.74996 -0.003014 0.043476 0.001268 12.86551 0.00000 7.59047 0.015573 -0.000000 0.010586 5.76983 0.00000 1.86104 -0.015573 -0.000000 -0.010586 11.99068 0.00000 8.93307 -0.006966 -0.000000 -0.003201 6.64466 0.00000 0.51844 0.006966 -0.000000 0.003201 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5051374543 eV energy without entropy= -688.5051374543 energy(sigma->0) = -688.50513745 d Force = 0.3918891E-02[ 0.293E-04, 0.781E-02] d Energy = 0.4010682E-02-0.918E-04 d Force = 0.2104827E+01[ 0.208E+01, 0.213E+01] d Ewald =-0.5135200E+00 0.262E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1467224E-01 (-0.2664839E+00) number of electron 559.9999995 magnetization augmentation part 35.1559136 magnetization free energy = -0.676489447918E+03 energy without entropy= -0.676489447918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3657105E-02 (-0.6142466E-02) number of electron 559.9999995 magnetization augmentation part 35.1460314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0747 1.0747 free energy = -0.676493105023E+03 energy without entropy= -0.676493105023E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.8539414E-03 (-0.1954967E-03) number of electron 559.9999995 magnetization augmentation part 35.1420472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5299 1.0896 1.9701 free energy = -0.676492251081E+03 energy without entropy= -0.676492251081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2190494E-03 (-0.1246339E-03) number of electron 559.9999995 magnetization augmentation part 35.1434096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4475 2.3025 1.0200 1.0200 free energy = -0.676492032032E+03 energy without entropy= -0.676492032032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) : 0.1291483E-04 (-0.1751917E-04) number of electron 559.9999995 magnetization augmentation part 35.1434096 magnetization free energy = -0.676492019117E+03 energy without entropy= -0.676492019117E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3794 2 -35.3794 3 -35.0752 4 -35.0752 5 -35.0688 6 -35.0688 7 -35.0688 8 -35.0688 9 -39.3573 10 -39.5845 11 -39.0802 12 -39.0801 13 -38.9377 14 -38.9377 15 -38.9377 16 -38.9377 17 -95.0226 18 -95.0226 19 -95.0226 20 -95.0226 21 -94.8495 22 -94.8495 23 -94.8495 24 -94.8495 25 -93.8128 26 -93.8128 27 -93.4825 28 -93.4825 29 -93.3097 30 -93.3097 31 -93.3097 32 -93.3097 33 -74.4093 34 -74.4093 35 -74.4093 36 -74.4093 37 -74.4852 38 -74.4852 39 -74.4852 40 -74.4852 41 -74.5530 42 -74.5530 43 -74.5530 44 -74.5530 45 -74.6332 46 -74.6332 47 -74.6332 48 -74.6332 49 -74.5197 50 -74.5198 51 -74.5197 52 -74.5198 53 -74.5435 54 -74.5435 55 -74.5435 56 -74.5435 57 -74.5764 58 -74.5763 59 -74.5764 60 -74.5763 61 -74.1600 62 -74.1600 63 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18346 0.00000 4.00291 0.018824 -0.000000 -0.011915 5.45537 0.00000 5.44129 -0.018824 -0.000000 0.011915 3.02973 0.00000 8.82183 0.004552 -0.000000 -0.006427 15.60909 0.00000 0.62237 -0.004552 -0.000000 0.006427 22.50971 5.12880 8.00456 0.014989 0.013355 0.014340 15.55309 5.12880 1.46552 -0.014989 0.013355 -0.014340 5.84110 3.24206 1.45258 -0.014989 -0.013355 -0.014340 12.79772 3.24206 7.99162 0.014989 -0.013355 0.014340 9.31941 0.00000 4.72210 0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.46342 4.18543 4.71563 0.000000 -0.000000 0.000000 14.17541 4.18543 4.72857 0.000000 -0.000000 0.000000 19.20775 4.17128 2.35561 0.027963 0.086632 -0.010392 18.85505 4.17128 7.11447 -0.027963 0.086632 0.010392 9.14307 4.19958 7.10153 -0.027963 -0.086632 0.010392 9.49576 4.19958 2.34267 0.027963 -0.086632 -0.010392 20.91318 5.59217 4.89253 0.051700 -0.002777 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5.32939 7.89708 0.033116 -0.044130 0.016604 11.10924 5.32939 1.54712 -0.033116 -0.044130 -0.016604 22.40461 5.61564 4.99775 -0.037989 -0.010290 -0.005151 15.65819 5.61564 4.47233 0.037989 -0.010290 0.005151 5.94620 2.75522 4.45939 0.037989 0.010290 0.005151 12.69262 2.75522 4.98481 -0.037989 0.010290 -0.005151 3.39906 2.72629 0.17853 -0.000306 0.018416 0.001332 15.23977 2.72629 9.26567 0.000306 0.018416 -0.001332 24.95176 5.64457 9.27861 0.000306 -0.018416 -0.001332 13.11104 5.64457 0.19147 -0.000306 -0.018416 0.001332 0.64746 0.00000 2.14943 0.068032 -0.000000 -0.005015 17.99137 0.00000 7.29477 -0.068032 -0.000000 0.005015 9.61465 0.00000 6.81114 0.051506 -0.000000 0.066111 9.02417 0.00000 2.63306 -0.051506 -0.000000 -0.066111 3.60710 2.91066 6.15876 -0.002411 0.096531 -0.017070 15.03173 2.91066 3.28544 0.002411 0.096531 0.017070 24.74372 5.46020 3.29838 0.002411 -0.096531 0.017070 13.31908 5.46020 6.17170 -0.002411 -0.096531 -0.017070 19.77046 5.97211 1.52758 -0.015453 -0.094947 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1.86062 6.17623 -0.024334 0.004461 -0.031649 17.93693 1.86062 3.29385 0.024334 0.004461 0.031649 8.22494 6.51024 3.28091 0.024334 -0.004461 0.031649 10.41388 6.51024 6.16329 -0.024334 -0.004461 -0.031649 18.74080 1.81453 6.89144 0.031736 -0.151948 0.055619 19.32200 1.81453 2.57864 -0.031736 -0.151948 -0.055619 9.61001 6.55634 2.56570 -0.031736 0.151948 -0.055619 9.02881 6.55634 6.87850 0.031736 0.151948 0.055619 3.64997 2.15100 3.13869 0.008975 -0.057219 0.003335 14.98886 2.15100 6.30550 -0.008975 -0.057219 -0.003335 24.70084 6.21986 6.31844 -0.008975 0.057219 -0.003335 13.36195 6.21986 3.15163 0.008975 0.057219 0.003335 22.12624 3.32593 2.75734 -0.003544 -0.040326 -0.001478 15.93656 3.32593 6.71273 0.003544 -0.040326 0.001478 6.22457 5.04493 6.69979 0.003544 0.040326 0.001478 12.41425 5.04493 2.74440 -0.003544 0.040326 -0.001478 12.86844 0.00000 7.58618 0.044324 -0.000000 0.011069 5.77038 0.00000 1.85802 -0.044324 -0.000000 -0.011069 11.99398 0.00000 8.92922 0.002828 -0.000000 0.028284 6.64484 0.00000 0.51497 -0.002828 -0.000000 -0.028284 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5202186885 eV energy without entropy= -688.5202186885 energy(sigma->0) = -688.52021869 d Force = 0.1285273E-01[ 0.824E-02, 0.175E-01] d Energy = 0.1508123E-01-0.223E-02 d Force = 0.1697905E+01[ 0.166E+01, 0.174E+01] d Ewald =-0.5388435E+00 0.224E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015081 1 .order -0.015067 -0.020028 -0.010106 (g-gl).g = 0.658E-01 g.g = 0.670E-01 gl.gl = 0.938E-01 g(Force) = 0.586E-01 g(Stress)= 0.835E-02 ortho = 0.556E-03 gamma = 0.70119 trial = 0.29741 opt step = 0.60036 (harmonic = 0.60036) maximal distance =0.01151328 next E = -688.525352 (d E = -0.02021) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4731606E-02 (-0.2762296E+00) number of electron 559.9999987 magnetization augmentation part 35.1558202 magnetization free energy = -0.676496763638E+03 energy without entropy= -0.676496763638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3814153E-02 (-0.6355039E-02) number of electron 559.9999987 magnetization augmentation part 35.1459066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0860 1.0860 free energy = -0.676500577792E+03 energy without entropy= -0.676500577792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.8818401E-03 (-0.1988617E-03) number of electron 559.9999987 magnetization augmentation part 35.1419141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5375 1.0803 1.9947 free energy = -0.676499695952E+03 energy without entropy= -0.676499695952E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2197747E-03 (-0.1277816E-03) number of electron 559.9999987 magnetization augmentation part 35.1432892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4483 2.3016 1.0216 1.0216 free energy = -0.676499476177E+03 energy without entropy= -0.676499476177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.1300946E-04 (-0.1801629E-04) number of electron 559.9999987 magnetization augmentation part 35.1432892 magnetization free energy = -0.676499463167E+03 energy without entropy= -0.676499463167E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3831 2 -35.3831 3 -35.0765 4 -35.0765 5 -35.0656 6 -35.0656 7 -35.0656 8 -35.0656 9 -39.3631 10 -39.6070 11 -39.0834 12 -39.0834 13 -38.9505 14 -38.9505 15 -38.9505 16 -38.9505 17 -95.0336 18 -95.0336 19 -95.0336 20 -95.0336 21 -94.8569 22 -94.8569 23 -94.8569 24 -94.8569 25 -93.8070 26 -93.8070 27 -93.4789 28 -93.4789 29 -93.3050 30 -93.3050 31 -93.3050 32 -93.3050 33 -74.4167 34 -74.4167 35 -74.4167 36 -74.4167 37 -74.5020 38 -74.5020 39 -74.5020 40 -74.5020 41 -74.5445 42 -74.5445 43 -74.5445 44 -74.5445 45 -74.6458 46 -74.6458 47 -74.6458 48 -74.6458 49 -74.5389 50 -74.5390 51 -74.5389 52 -74.5390 53 -74.5535 54 -74.5535 55 -74.5535 56 -74.5535 57 -74.5893 58 -74.5893 59 -74.5893 60 -74.5893 61 -74.1465 62 -74.1465 63 -74.1465 64 -74.1465 65 -75.9812 66 -75.9812 67 -75.6098 68 -75.6098 69 -75.2747 70 -75.2747 71 -75.2747 72 -75.2747 73 -74.8237 74 -74.8237 75 -74.8237 76 -74.8237 77 -75.1372 78 -75.1372 79 -75.1372 80 -75.1372 81 -75.1552 82 -75.1552 83 -75.1552 84 -75.1552 85 -75.2418 86 -75.2418 87 -39.1420 88 -39.1420 89 -39.8435 90 -39.8435 91 -38.3519 92 -38.3519 93 -39.7677 94 -39.7677 95 -38.4009 96 -38.4008 97 -38.4009 98 -38.4008 99 -38.9586 100 -38.9585 101 -38.9586 102 -38.9585 103 -38.1603 104 -38.1605 105 -38.1603 106 -38.1605 107 -38.7480 108 -38.7479 109 -38.7480 110 -38.7479 111 -38.8095 112 -38.8095 113 -38.8095 114 -38.8095 115 -38.9104 116 -38.9105 117 -38.9104 118 -38.9105 119 -38.7601 120 -38.7602 121 -38.7601 122 -38.7602 123 -38.3953 124 -38.3952 125 -38.3953 126 -38.3952 127 -38.7239 128 -38.7239 129 -38.9036 130 -38.9036 E-fermi : -0.3307 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-.916E-10 -.162E-09 0.580E-10 0.198E-12 -.409E-13 -.696E-12 0.969E-14 0.275E-13 0.160E-13 -.107E-10 -.175E-11 -.292E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18843 0.00000 3.99819 0.018934 -0.000000 -0.014487 5.45394 0.00000 5.43856 -0.018934 -0.000000 0.014487 3.02701 0.00000 8.82002 0.008053 -0.000000 -0.003346 15.61536 0.00000 0.61673 -0.008053 -0.000000 0.003346 22.51452 5.12866 7.99735 0.017687 0.012937 0.011144 15.55982 5.12866 1.45678 -0.017687 0.012937 -0.011144 5.84383 3.24152 1.44809 -0.017687 -0.012937 -0.011144 12.79853 3.24152 7.98866 0.017687 -0.012937 0.011144 9.32118 0.00000 4.71837 -0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.46319 4.18509 4.71403 -0.000000 -0.000000 0.000000 14.17918 4.18509 4.72272 -0.000000 -0.000000 0.000000 19.21466 4.17249 2.34818 0.024576 0.065146 -0.005073 18.85968 4.17249 7.10595 -0.024576 0.065146 0.005073 9.14369 4.19769 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-0.000000 0.011559 5.77094 0.00000 1.85494 -0.073110 -0.000000 -0.011559 11.99734 0.00000 8.92531 0.012620 -0.000000 0.060465 6.64502 0.00000 0.51144 -0.012620 -0.000000 -0.060465 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5254104584 eV energy without entropy= -688.5254104584 energy(sigma->0) = -688.52541046 d Force = 0.3657699E-02[-0.108E-02, 0.840E-02] d Energy = 0.5191770E-02-0.153E-02 d Force = 0.1652176E+01[ 0.161E+01, 0.169E+01] d Ewald =-0.6288899E+00 0.228E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1635507E-01 (-0.2162547E+00) number of electron 559.9999982 magnetization augmentation part 35.1470956 magnetization free energy = -0.676515831244E+03 energy without entropy= -0.676515831244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2074126E-02 (-0.4429900E-02) number of electron 559.9999982 magnetization augmentation part 35.1382161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0663 1.0663 free energy = -0.676517905370E+03 energy without entropy= -0.676517905370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.7807231E-03 (-0.1989816E-03) number of electron 559.9999982 magnetization augmentation part 35.1390891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4561 0.9930 1.9191 free energy = -0.676517124647E+03 energy without entropy= -0.676517124647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2095779E-03 (-0.9074072E-04) number of electron 559.9999982 magnetization augmentation part 35.1405135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4007 2.3078 0.9472 0.9472 free energy = -0.676516915069E+03 energy without entropy= -0.676516915069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.1921570E-04 (-0.9944366E-05) number of electron 559.9999982 magnetization augmentation part 35.1405135 magnetization free energy = -0.676516895853E+03 energy without entropy= -0.676516895853E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3887 2 -35.3887 3 -35.0868 4 -35.0868 5 -35.0707 6 -35.0707 7 -35.0707 8 -35.0707 9 -39.3672 10 -39.6198 11 -39.0818 12 -39.0817 13 -38.9504 14 -38.9504 15 -38.9504 16 -38.9504 17 -95.0298 18 -95.0298 19 -95.0298 20 -95.0298 21 -94.8581 22 -94.8581 23 -94.8581 24 -94.8581 25 -93.8125 26 -93.8125 27 -93.4775 28 -93.4775 29 -93.3126 30 -93.3126 31 -93.3126 32 -93.3126 33 -74.4072 34 -74.4072 35 -74.4072 36 -74.4072 37 -74.4915 38 -74.4915 39 -74.4915 40 -74.4915 41 -74.5413 42 -74.5413 43 -74.5413 44 -74.5413 45 -74.6456 46 -74.6455 47 -74.6456 48 -74.6455 49 -74.5447 50 -74.5447 51 -74.5447 52 -74.5447 53 -74.5401 54 -74.5401 55 -74.5401 56 -74.5401 57 -74.5991 58 -74.5990 59 -74.5991 60 -74.5990 61 -74.1680 62 -74.1680 63 -74.1680 64 -74.1680 65 -75.9820 66 -75.9820 67 -75.6300 68 -75.6300 69 -75.2754 70 -75.2754 71 -75.2754 72 -75.2754 73 -74.8301 74 -74.8301 75 -74.8301 76 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0.002 0.003 -0.001 0.000 0.001 0.000 -0.013 0.006 0.000 0.012 -0.002 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2908661 Edisp (eV): -12.02408 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.66119 1126.66119 1126.66119 Ewald -4980.38377 -7821.84180 -7830.08382 -0.00000 0.00000 322.47597 Hartree 5987.89220 4077.21083 4258.10166 0.00015 -0.00009 269.66294 E(xc) -2506.78554 -2512.49908 -2512.36454 0.00039 0.00003 0.58643 Local -9187.26270 -4655.70658 -4824.65037 0.00332 0.00010 -601.92662 n-local -685.37017 -689.80375 -695.55104 0.00175 -0.00422 -0.36233 augment 152.99523 166.60386 165.17749 -0.00005 0.00023 1.41207 Kinetic 10105.31244 10319.88089 10327.25407 0.06707 0.00234 7.72939 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.94759 -13.12248 -14.04481 -0.00000 0.00000 0.18000 ------------------------------------------------------------------------------------- Total 0.11129 -2.61692 0.49981 0.00000 0.00000 -0.24216 in kB 0.11634 -2.73571 0.52250 0.00000 0.00000 -0.25315 external pressure = -0.70 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 650.00 volume of cell : 1532.61 direct lattice vectors reciprocal lattice vectors 19.440869890 0.000000000 0.007302217 0.051436398 -0.059757761 0.004339375 9.720434945 8.367114071 0.003651108 0.000000000 0.119515521 0.000000000 -0.794846538 0.000000000 9.421643532 -0.000039866 0.000000000 0.106135231 length of vectors 19.440871261 12.825578612 9.455112261 0.078965329 0.119515521 0.106135239 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.19396 0.00000 3.99266 0.015242 0.000000 -0.014186 5.45206 0.00000 5.43628 -0.015242 0.000000 0.014186 3.02383 0.00000 8.81901 0.006687 0.000000 -0.003094 15.62219 0.00000 0.60994 -0.006687 0.000000 0.003094 22.52001 5.12725 7.98943 0.016580 0.013379 0.002999 15.56688 5.12725 1.44682 -0.016580 0.013379 -0.002999 5.84645 3.23986 1.44317 -0.016580 -0.013379 -0.002999 12.79958 3.23986 7.98578 0.016580 -0.013379 0.002999 9.32301 0.00000 4.71447 -0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.46279 4.18356 4.71265 -0.000000 0.000000 -0.000000 14.18323 4.18356 4.71630 -0.000000 0.000000 -0.000000 19.22264 4.17345 2.33939 0.025262 0.024379 0.006025 18.86425 4.17345 7.09686 -0.025262 0.024379 -0.006025 9.14382 4.19366 7.09321 -0.025262 -0.024379 -0.006025 9.50221 4.19366 2.33574 0.025262 -0.024379 0.006025 20.93017 5.59227 4.87332 -0.029920 -0.018494 0.092628 17.15672 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20.50630 4.56084 3.91583 0.019413 -0.013300 0.016694 17.58060 4.56084 5.52042 -0.019413 -0.013300 -0.016694 7.86016 3.80628 5.51677 -0.019413 0.013300 -0.016694 10.78586 3.80628 3.91218 0.019413 0.013300 0.016694 20.36839 5.31455 6.22321 0.073997 -0.000851 -0.103517 17.71850 5.31455 3.21303 -0.073997 -0.000851 0.103517 7.99807 3.05257 3.20938 -0.073997 0.000851 0.103517 10.64796 3.05257 6.21956 0.073997 0.000851 -0.103517 20.50605 6.95210 4.42009 0.020074 -0.036821 0.026054 17.58084 6.95210 5.01616 -0.020074 -0.036821 -0.026054 7.86041 1.41502 5.01251 -0.020074 0.036821 -0.026054 10.78562 1.41502 4.41644 0.020074 0.036821 0.026054 20.06751 1.42417 9.12424 -0.026386 -0.026275 0.002002 18.01939 1.42417 0.31201 0.026386 -0.026275 -0.002002 8.29895 6.94294 0.30836 0.026386 0.026275 -0.002002 10.34707 6.94294 9.12059 -0.026386 0.026275 0.002002 20.83892 3.03997 1.54060 -0.000180 0.048274 -0.053823 17.24797 3.03997 7.89565 0.000180 0.048274 0.053823 7.52754 5.32714 7.89199 0.000180 -0.048274 0.053823 11.11848 5.32714 1.53695 -0.000180 -0.048274 -0.053823 22.42223 5.61425 4.97770 -0.100935 0.019280 0.006412 15.66467 5.61425 4.45855 0.100935 0.019280 -0.006412 5.94423 2.75287 4.45490 0.100935 -0.019280 -0.006412 12.70179 2.75287 4.97405 -0.100935 -0.019280 0.006412 3.40347 2.72418 0.17643 -0.112661 0.012943 -0.001655 15.24255 2.72418 9.25251 0.112661 0.012943 0.001655 24.96298 5.64294 9.25616 0.112661 -0.012943 0.001655 13.12391 5.64294 0.18008 -0.112661 -0.012943 -0.001655 0.64882 0.00000 2.15622 -0.051518 0.000000 -0.014462 17.99720 0.00000 7.27273 0.051518 0.000000 0.014462 9.61396 0.00000 6.80047 0.060145 0.000000 -0.041020 9.03206 0.00000 2.62847 -0.060145 0.000000 0.041020 3.60301 2.91412 6.15761 -0.064709 0.009916 -0.055102 15.04302 2.91412 3.27134 0.064709 0.009916 0.055102 24.76345 5.45300 3.27499 0.064709 -0.009916 0.055102 13.32344 5.45300 6.16126 -0.064709 -0.009916 -0.055102 19.78544 5.97297 1.51808 0.031227 -0.082906 0.010636 18.30145 5.97297 7.91817 -0.031227 -0.082906 -0.010636 8.58102 2.39414 7.91452 -0.031227 0.082906 -0.010636 10.06501 2.39414 1.51443 0.031227 0.082906 0.010636 19.28380 2.33911 6.25762 -0.046686 0.027109 0.032849 18.80310 2.33911 3.17863 0.046686 0.027109 -0.032849 9.08266 6.02800 3.17498 0.046686 -0.027109 -0.032849 9.56336 6.02800 6.25397 -0.046686 -0.027109 0.032849 3.53627 3.12396 3.22345 0.028086 -0.001644 0.008217 15.10975 3.12396 6.20549 -0.028086 -0.001644 -0.008217 24.83018 5.24316 6.20914 -0.028086 0.001644 -0.008217 13.25671 5.24316 3.22710 0.028086 0.001644 0.008217 11.95308 0.00000 7.94248 -0.058938 0.000000 -0.044189 6.69294 0.00000 1.48647 0.058938 0.000000 0.044189 1.63043 0.00000 2.29490 0.028787 0.000000 0.004004 17.01560 0.00000 7.13405 -0.028787 0.000000 -0.004004 0.25372 0.00000 3.05072 0.089200 0.000000 -0.018963 18.39231 0.00000 6.37823 -0.089200 0.000000 0.018963 10.53393 0.00000 7.21907 0.090975 0.000000 -0.016678 8.11209 0.00000 2.20988 -0.090975 0.000000 0.016678 8.98822 0.00000 7.54442 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1.86348 3.27772 -0.046464 -0.037808 0.045501 8.23246 6.50363 3.27407 -0.046464 0.037808 0.045501 10.41357 6.50363 6.15487 0.046464 0.037808 -0.045501 18.75839 1.80199 6.88817 0.043637 -0.114894 0.035451 19.32850 1.80199 2.54808 -0.043637 -0.114894 -0.035451 9.60807 6.56513 2.54443 -0.043637 0.114894 -0.035451 9.03796 6.56513 6.88452 0.043637 0.114894 0.035451 3.65230 2.14899 3.13922 0.010110 -0.028688 0.005358 14.99372 2.14899 6.28973 -0.010110 -0.028688 -0.005358 24.71416 6.21812 6.29338 -0.010110 0.028688 -0.005358 13.37274 6.21812 3.14287 0.010110 0.028688 0.005358 22.14181 3.31878 2.73601 -0.004468 -0.027070 -0.002372 15.94508 3.31878 6.70023 0.004468 -0.027070 0.002372 6.22465 5.04834 6.69658 0.004468 0.027070 0.002372 12.42138 5.04834 2.73236 -0.004468 0.027070 -0.002372 12.87547 0.00000 7.57749 0.019418 0.000000 0.030840 5.77055 0.00000 1.85146 -0.019418 0.000000 -0.030840 12.00070 0.00000 8.92240 0.005177 0.000000 -0.016052 6.64533 0.00000 0.50655 -0.005177 0.000000 0.016052 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5409773885 eV energy without entropy= -688.5409773885 energy(sigma->0) = -688.54097739 d Force = 0.1372819E-01[ 0.976E-02, 0.177E-01] d Energy = 0.1556693E-01-0.184E-02 d Force =-0.4162954E+01[-0.417E+01,-0.416E+01] d Ewald =-0.5456632E+01 0.129E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015567 1 .order -0.015488 -0.019858 -0.011118 (g-gl).g = 0.653E-01 g.g = 0.647E-01 gl.gl = 0.670E-01 g(Force) = 0.614E-01 g(Stress)= 0.333E-02 ortho = 0.267E-03 gamma = 0.97566 trial = 0.30551 opt step = 0.69413 (harmonic = 0.69413) maximal distance =0.01616657 next E = -688.547969 (d E = -0.02256) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7925363E-02 (-0.3491997E+00) number of electron 559.9999974 magnetization augmentation part 35.1435273 magnetization free energy = -0.676524840431E+03 energy without entropy= -0.676524840431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3312735E-02 (-0.7125955E-02) number of electron 559.9999974 magnetization augmentation part 35.1321539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0678 1.0678 free energy = -0.676528153167E+03 energy without entropy= -0.676528153167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1272199E-02 (-0.3212157E-03) number of electron 559.9999974 magnetization augmentation part 35.1331675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4575 0.9937 1.9213 free energy = -0.676526880968E+03 energy without entropy= -0.676526880968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3459063E-03 (-0.1479783E-03) number of electron 559.9999974 magnetization augmentation part 35.1349874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3988 2.3086 0.9440 0.9440 free energy = -0.676526535061E+03 energy without entropy= -0.676526535061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) : 0.3048989E-04 (-0.1796238E-04) number of electron 559.9999974 magnetization augmentation part 35.1349874 magnetization free energy = -0.676526504571E+03 energy without entropy= -0.676526504571E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3962 2 -35.3962 3 -35.1018 4 -35.1018 5 -35.0789 6 -35.0789 7 -35.0789 8 -35.0789 9 -39.3705 10 -39.6351 11 -39.0793 12 -39.0792 13 -38.9481 14 -38.9481 15 -38.9481 16 -38.9481 17 -95.0252 18 -95.0252 19 -95.0252 20 -95.0252 21 -94.8598 22 -94.8598 23 -94.8598 24 -94.8598 25 -93.8198 26 -93.8198 27 -93.4755 28 -93.4755 29 -93.3227 30 -93.3227 31 -93.3227 32 -93.3227 33 -74.3950 34 -74.3950 35 -74.3950 36 -74.3950 37 -74.4779 38 -74.4779 39 -74.4779 40 -74.4779 41 -74.5359 42 -74.5359 43 -74.5359 44 -74.5359 45 -74.6446 46 -74.6446 47 -74.6446 48 -74.6446 49 -74.5519 50 -74.5519 51 -74.5519 52 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XC(G=0): -8.5190 alpha+bet : -7.6843 Fermi energy: -0.3347220236 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1178 2.00000 2 -28.1178 2.00000 3 -27.8382 2.00000 4 -27.8381 2.00000 5 -27.8102 2.00000 6 -27.8100 2.00000 7 -27.8033 2.00000 8 -27.8033 2.00000 9 -23.4598 2.00000 10 -23.4504 2.00000 11 -23.3925 2.00000 12 -23.3898 2.00000 13 -23.2591 2.00000 14 -23.2526 2.00000 15 -23.1993 2.00000 16 -23.1940 2.00000 17 -20.6697 2.00000 18 -20.6603 2.00000 19 -20.4935 2.00000 20 -20.4775 2.00000 21 -19.9851 2.00000 22 -19.9821 2.00000 23 -19.9097 2.00000 24 -19.8940 2.00000 25 -19.8835 2.00000 26 -19.8807 2.00000 27 -19.8424 2.00000 28 -19.8272 2.00000 29 -19.8113 2.00000 30 -19.7776 2.00000 31 -19.7636 2.00000 32 -19.7584 2.00000 33 -19.7551 2.00000 34 -19.7478 2.00000 35 -19.6146 2.00000 36 -19.6108 2.00000 37 -19.5268 2.00000 38 -19.5162 2.00000 39 -19.3004 2.00000 40 -19.2625 2.00000 41 -19.2360 2.00000 42 -19.2279 2.00000 43 -19.2021 2.00000 44 -19.1753 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-0.008305 0.015359 0.024571 20.11210 3.81848 8.65524 0.055750 -0.028666 0.029964 17.99077 3.81848 0.75827 -0.055750 -0.028666 -0.029964 8.26468 4.54473 0.76103 -0.055750 0.028666 -0.029964 10.38600 4.54473 8.65799 0.055750 0.028666 0.029964 20.51617 4.56006 3.90601 0.014545 -0.063834 -0.035401 17.58670 4.56006 5.50750 -0.014545 -0.063834 0.035401 7.86060 3.80316 5.51026 -0.014545 0.063834 0.035401 10.79007 3.80316 3.90876 0.014545 0.063834 -0.035401 20.37628 5.31426 6.20908 0.092550 -0.001291 -0.046455 17.72658 5.31426 3.20443 -0.092550 -0.001291 0.046455 8.00049 3.04895 3.20718 -0.092550 0.001291 0.046455 10.65019 3.04895 6.21184 0.092550 0.001291 -0.046455 20.51455 6.94900 4.40649 0.037626 0.012781 0.022299 17.58832 6.94900 5.00702 -0.037626 0.012781 -0.022299 7.86223 1.41422 5.00978 -0.037626 -0.012781 -0.022299 10.78845 1.41422 4.40924 0.037626 -0.012781 0.022299 20.07177 1.42409 9.11419 -0.010466 -0.076131 -0.008022 18.03110 1.42409 0.29932 0.010466 -0.076131 0.008022 8.30500 6.93912 0.30207 0.010466 0.076131 0.008022 10.34567 6.93912 9.11695 -0.010466 0.076131 -0.008022 20.85034 3.03897 1.52712 0.050994 0.041808 -0.101408 17.25253 3.03897 7.88638 -0.050994 0.041808 0.101408 7.52643 5.32424 7.88914 -0.050994 -0.041808 0.101408 11.12424 5.32424 1.52988 0.050994 -0.041808 -0.101408 22.43265 5.61238 4.96411 -0.070617 0.039104 0.024184 15.67021 5.61238 4.44940 0.070617 0.039104 -0.024184 5.94412 2.75084 4.45215 0.070617 -0.039104 -0.024184 12.70656 2.75084 4.96687 -0.070617 -0.039104 0.024184 3.40486 2.72252 0.17491 -0.051682 0.005013 -0.000187 15.24582 2.72252 9.24411 0.051682 0.005013 0.000187 24.97192 5.64070 9.24136 0.051682 -0.005013 0.000187 13.13095 5.64070 0.17215 -0.051682 -0.005013 -0.000187 0.64977 0.00000 2.16036 -0.139988 0.000000 0.003479 18.00090 0.00000 7.25866 0.139988 0.000000 -0.003479 9.61466 0.00000 6.79370 -0.024941 0.000000 -0.089109 9.03601 0.00000 2.62532 0.024941 0.000000 0.089109 3.59955 2.91658 6.15643 -0.059664 -0.086476 -0.026333 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-0.005542 0.014460 0.000123 12.88061 0.00000 7.57199 -0.048051 0.000000 0.054660 5.77007 0.00000 1.84703 0.048051 0.000000 -0.054660 12.00496 0.00000 8.91869 -0.004415 0.000000 -0.111659 6.64571 0.00000 0.50033 0.004415 0.000000 0.111659 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5480967947 eV energy without entropy= -688.5480967947 energy(sigma->0) = -688.54809679 d Force = 0.5916806E-02[-0.577E-03, 0.124E-01] d Energy = 0.7119406E-02-0.120E-02 d Force =-0.5313395E+01[-0.532E+01,-0.530E+01] d Ewald =-0.6957111E+01 0.164E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6048595E-02 (-0.4371146E+00) number of electron 559.9999966 magnetization augmentation part 35.1364571 magnetization free energy = -0.676532583657E+03 energy without entropy= -0.676532583657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6177645E-02 (-0.9435403E-02) number of electron 559.9999966 magnetization augmentation part 35.1395560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1803 1.1803 free energy = -0.676538761301E+03 energy without entropy= -0.676538761301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1700748E-02 (-0.3050268E-03) number of electron 559.9999966 magnetization augmentation part 35.1453591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5751 1.0533 2.0970 free energy = -0.676537060554E+03 energy without entropy= -0.676537060554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3606211E-03 (-0.1736130E-03) number of electron 559.9999966 magnetization augmentation part 35.1458562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 2.2923 1.0568 1.0568 free energy = -0.676536699933E+03 energy without entropy= -0.676536699933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.8699215E-05 (-0.2429504E-04) number of electron 559.9999966 magnetization augmentation part 35.1458562 magnetization free energy = -0.676536691233E+03 energy without entropy= -0.676536691233E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3948 2 -35.3948 3 -35.0993 4 -35.0993 5 -35.0859 6 -35.0859 7 -35.0859 8 -35.0859 9 -39.3580 10 -39.6066 11 -39.0742 12 -39.0742 13 -38.9566 14 -38.9566 15 -38.9566 16 -38.9566 17 -95.0197 18 -95.0197 19 -95.0197 20 -95.0197 21 -94.8523 22 -94.8523 23 -94.8523 24 -94.8523 25 -93.8175 26 -93.8175 27 -93.4684 28 -93.4684 29 -93.3308 30 -93.3308 31 -93.3308 32 -93.3308 33 -74.4123 34 -74.4123 35 -74.4123 36 -74.4123 37 -74.4647 38 -74.4647 39 -74.4647 40 -74.4647 41 -74.5599 42 -74.5599 43 -74.5599 44 -74.5599 45 -74.6362 46 -74.6362 47 -74.6362 48 -74.6362 49 -74.5170 50 -74.5170 51 -74.5170 52 -74.5170 53 -74.5282 54 -74.5282 55 -74.5282 56 -74.5282 57 -74.6010 58 -74.6009 59 -74.6010 60 -74.6009 61 -74.1836 62 -74.1836 63 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.20699 0.00000 3.97982 0.006811 -0.000000 -0.010971 5.44745 0.00000 5.43121 -0.006811 -0.000000 0.010971 3.01672 0.00000 8.81640 -0.007252 -0.000000 0.000591 15.63772 0.00000 0.59463 0.007252 -0.000000 -0.000591 22.53284 5.12213 7.97137 0.023807 0.012525 -0.013535 15.58285 5.12213 1.42401 -0.023807 0.012525 0.013535 5.85223 3.23439 1.43183 -0.023807 -0.012525 0.013535 12.80221 3.23439 7.97919 0.023807 -0.012525 -0.013535 9.32722 0.00000 4.70551 0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.46191 4.17826 4.70943 0.000000 -0.000000 0.000000 14.19253 4.17826 4.70160 -0.000000 -0.000000 0.000000 19.24144 4.17359 2.31979 0.025221 -0.068436 0.032372 18.87425 4.17359 7.07559 -0.025221 -0.068436 -0.032372 9.14362 4.18292 7.08341 -0.025221 0.068436 -0.032372 9.51082 4.18292 2.32761 0.025221 0.068436 0.032372 20.94899 5.58747 4.85336 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0.021007 7.52462 5.31884 7.88866 -0.019804 -0.082419 0.021007 11.12982 5.31884 1.52237 0.019804 -0.082419 -0.021007 22.43976 5.60926 4.95373 -0.039888 0.035654 0.038241 15.67593 5.60926 4.44164 0.039888 0.035654 -0.038241 5.94530 2.74726 4.44947 0.039888 -0.035654 -0.038241 12.70914 2.74726 4.96156 -0.039888 -0.035654 0.038241 3.40497 2.72009 0.17375 -0.046448 0.019431 0.000890 15.24947 2.72009 9.23728 0.046448 0.019431 -0.000890 24.98010 5.63643 9.22945 0.046448 -0.019431 -0.000890 13.13559 5.63643 0.16593 -0.046448 -0.019431 0.000890 0.64811 0.00000 2.16402 0.026875 -0.000000 -0.082681 18.00633 0.00000 7.24701 -0.026875 -0.000000 0.082681 9.61476 0.00000 6.78641 -0.004915 -0.000000 0.005406 9.03968 0.00000 2.62462 0.004915 -0.000000 -0.005406 3.59560 2.91601 6.15490 0.042280 -0.050873 0.049760 15.05884 2.91601 3.25613 -0.042280 -0.050873 -0.049760 24.78946 5.44051 3.24830 -0.042280 0.050873 -0.049760 13.32623 5.44051 6.14707 0.042280 0.050873 0.049760 19.80478 5.96709 1.50672 0.048046 0.038357 0.061809 18.31091 5.96709 7.88865 -0.048046 0.038357 -0.061809 8.58029 2.38943 7.89648 -0.048046 -0.038357 -0.061809 10.07415 2.38943 1.51455 0.048046 -0.038357 0.061809 19.28787 2.32878 6.24590 0.051260 -0.029145 0.042855 18.82782 2.32878 3.14947 -0.051260 -0.029145 -0.042855 9.09719 6.02773 3.15730 -0.051260 0.029145 -0.042855 9.55725 6.02773 6.25373 0.051260 0.029145 0.042855 3.53655 3.11953 3.22220 -0.016490 -0.029724 -0.034537 15.11789 3.11953 6.18883 0.016490 -0.029724 0.034537 24.84852 5.23698 6.18100 0.016490 0.029724 0.034537 13.26717 5.23698 3.21437 -0.016490 0.029724 -0.034537 11.95928 0.00000 7.93230 0.027655 -0.000000 -0.007009 6.69516 0.00000 1.47873 -0.027655 -0.000000 0.007009 1.63322 0.00000 2.29081 -0.048421 -0.000000 0.019870 17.02122 0.00000 7.12022 0.048421 -0.000000 -0.019870 0.26152 0.00000 3.06162 0.104956 -0.000000 0.019497 18.39292 0.00000 6.34941 -0.104956 -0.000000 -0.019497 10.53367 0.00000 7.20192 0.131546 -0.000000 0.018741 8.12077 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-0.037947 20.14546 1.86410 6.13559 -0.049739 0.014889 -0.042453 17.97022 1.86410 3.25979 0.049739 0.014889 0.042453 8.23960 6.49242 3.26761 0.049739 -0.014889 0.042453 10.41484 6.49242 6.14341 -0.049739 -0.014889 -0.042453 18.78105 1.78202 6.88510 0.058999 -0.055266 0.008525 19.33464 1.78202 2.51027 -0.058999 -0.055266 -0.008525 9.60402 6.57449 2.51810 -0.058999 0.055266 -0.008525 9.05042 6.57449 6.89293 0.058999 0.055266 0.008525 3.65533 2.14429 3.14024 0.018017 -0.015724 0.009626 14.99911 2.14429 6.27079 -0.018017 -0.015724 -0.009626 24.72973 6.21222 6.26296 -0.018017 0.015724 -0.009626 13.38596 6.21222 3.13241 0.018017 0.015724 0.009626 22.16037 3.30694 2.70990 0.026493 -0.011516 0.020440 15.95532 3.30694 6.68547 -0.026493 -0.011516 -0.020440 6.22469 5.04958 6.69330 -0.026493 0.011516 -0.020440 12.42975 5.04958 2.71773 0.026493 0.011516 0.020440 12.88408 0.00000 7.56863 -0.049065 -0.000000 0.044980 5.77036 0.00000 1.84240 0.049065 -0.000000 -0.044980 12.00859 0.00000 8.91373 -0.012049 -0.000000 -0.082167 6.64585 0.00000 0.49730 0.012049 -0.000000 0.082167 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5620297764 eV energy without entropy= -688.5620297764 energy(sigma->0) = -688.56202978 d Force = 0.1251793E-01[ 0.467E-02, 0.204E-01] d Energy = 0.1393298E-01-0.142E-02 d Force =-0.1176659E+02[-0.118E+02,-0.117E+02] d Ewald =-0.9598217E+01-0.217E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013933 1 .order -0.013961 -0.021932 -0.005989 (g-gl).g = 0.577E-01 g.g = 0.575E-01 gl.gl = 0.647E-01 g(Force) = 0.544E-01 g(Stress)= 0.301E-02 ortho =-0.248E-03 gamma = 0.89112 trial = 0.38324 opt step = 0.52721 (harmonic = 0.52721) maximal distance =0.01190005 next E = -688.563183 (d E = -0.01509) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.9476382E-03 (-0.6162545E-01) number of electron 559.9999965 magnetization augmentation part 35.1446362 magnetization free energy = -0.676535752294E+03 energy without entropy= -0.676535752294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8934704E-03 (-0.1345877E-02) number of electron 559.9999964 magnetization augmentation part 35.1456234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1636 1.1636 free energy = -0.676536645765E+03 energy without entropy= -0.676536645765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.2413117E-03 (-0.4160506E-04) number of electron 559.9999964 magnetization augmentation part 35.1479233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5808 1.0531 2.1085 free energy = -0.676536404453E+03 energy without entropy= -0.676536404453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.5653359E-04 (-0.2518394E-04) number of electron 559.9999964 magnetization augmentation part 35.1479233 magnetization free energy = -0.676536347920E+03 energy without entropy= -0.676536347920E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3933 2 -35.3933 3 -35.0969 4 -35.0969 5 -35.0884 6 -35.0884 7 -35.0884 8 -35.0884 9 -39.3538 10 -39.5937 11 -39.0722 12 -39.0722 13 -38.9607 14 -38.9607 15 -38.9607 16 -38.9607 17 -95.0177 18 -95.0177 19 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6.26753 -0.021995 -0.036480 -0.007963 24.73229 6.21055 6.25780 -0.021995 0.036480 -0.007963 13.38822 6.21055 3.13076 0.021995 0.036480 0.007963 22.16344 3.30455 2.70555 0.038670 -0.010527 0.028120 15.95706 3.30455 6.68301 -0.038670 -0.010527 -0.028120 6.22474 5.04945 6.69274 -0.038670 0.010527 -0.028120 12.43112 5.04945 2.71529 0.038670 0.010527 0.028120 12.88538 0.00000 7.56737 -0.048563 -0.000000 0.040879 5.77048 0.00000 1.84065 0.048563 -0.000000 -0.040879 12.00995 0.00000 8.91187 -0.014923 -0.000000 -0.070854 6.64591 0.00000 0.49616 0.014923 -0.000000 0.070854 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5630724754 eV energy without entropy= -688.5630724754 energy(sigma->0) = -688.56307248 d Force = 0.5169174E-03[-0.722E-03, 0.176E-02] d Energy = 0.1042699E-02-0.526E-03 d Force =-0.4436252E+01[-0.444E+01,-0.443E+01] d Ewald =-0.3622232E+01-0.814E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8991482E-02 (-0.3563001E+00) number of electron 559.9999965 magnetization augmentation part 35.1486665 magnetization free energy = -0.676545395935E+03 energy without entropy= -0.676545395935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4314950E-02 (-0.7214472E-02) number of electron 559.9999965 magnetization augmentation part 35.1525544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1058 1.1058 free energy = -0.676549710884E+03 energy without entropy= -0.676549710884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1307467E-02 (-0.2280627E-03) number of electron 559.9999965 magnetization augmentation part 35.1556187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4578 1.0400 1.8757 free energy = -0.676548403417E+03 energy without entropy= -0.676548403417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3205927E-03 (-0.1259724E-03) number of electron 559.9999965 magnetization augmentation part 35.1553175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4195 2.2241 1.0172 1.0172 free energy = -0.676548082824E+03 energy without entropy= -0.676548082824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.2154833E-05 (-0.1512402E-04) number of electron 559.9999965 magnetization augmentation part 35.1553175 magnetization free energy = -0.676548080669E+03 energy without entropy= -0.676548080669E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3904 2 -35.3904 3 -35.0973 4 -35.0973 5 -35.0842 6 -35.0842 7 -35.0842 8 -35.0842 9 -39.3448 10 -39.5979 11 -39.0762 12 -39.0762 13 -38.9568 14 -38.9568 15 -38.9568 16 -38.9568 17 -95.0192 18 -95.0193 19 -95.0192 20 -95.0193 21 -94.8452 22 -94.8452 23 -94.8452 24 -94.8452 25 -93.8133 26 -93.8133 27 -93.4630 28 -93.4630 29 -93.3300 30 -93.3300 31 -93.3300 32 -93.3300 33 -74.4058 34 -74.4058 35 -74.4058 36 -74.4058 37 -74.4720 38 -74.4721 39 -74.4720 40 -74.4721 41 -74.5551 42 -74.5551 43 -74.5551 44 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5.04857 2.71015 0.016147 -0.001118 0.011096 12.88535 0.00000 7.56660 0.002309 0.000000 0.009718 5.77053 0.00000 1.83614 -0.002309 0.000000 -0.009718 12.01068 0.00000 8.90832 -0.022168 0.000000 -0.017603 6.64520 0.00000 0.49443 0.022168 0.000000 0.017603 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5791623239 eV energy without entropy= -688.5791623239 energy(sigma->0) = -688.57916232 d Force = 0.1408251E-01[ 0.113E-01, 0.169E-01] d Energy = 0.1608985E-01-0.201E-02 d Force =-0.5314441E+01[-0.530E+01,-0.533E+01] d Ewald =-0.3682965E+01-0.163E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016090 1 .order -0.015880 -0.018999 -0.012762 (g-gl).g = 0.600E-01 g.g = 0.601E-01 gl.gl = 0.575E-01 g(Force) = 0.568E-01 g(Stress)= 0.327E-02 ortho =-0.197E-02 gamma = 1.04416 trial = 0.32746 opt step = 0.99752 (harmonic = 0.99752) maximal distance =0.02642738 next E = -688.592010 (d E = -0.02894) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7394428E-02 (-0.1487228E+01) number of electron 559.9999990 magnetization augmentation part 35.1563487 magnetization free energy = -0.676540688396E+03 energy without entropy= -0.676540688396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1776490E-01 (-0.2976492E-01) number of electron 559.9999990 magnetization augmentation part 35.1655500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1121 1.1121 free energy = -0.676558453299E+03 energy without entropy= -0.676558453299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.5486387E-02 (-0.9387183E-03) number of electron 559.9999990 magnetization augmentation part 35.1707575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4616 1.0406 1.8826 free energy = -0.676552966912E+03 energy without entropy= -0.676552966912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1340514E-02 (-0.5093689E-03) number of electron 559.9999990 magnetization augmentation part 35.1697600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4230 2.2317 1.0186 1.0186 free energy = -0.676551626398E+03 energy without entropy= -0.676551626398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2745997E-05 (-0.6495411E-04) number of electron 559.9999990 magnetization augmentation part 35.1697600 magnetization free energy = -0.676551623652E+03 energy without entropy= -0.676551623652E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3848 2 -35.3848 3 -35.0991 4 -35.0991 5 -35.0735 6 -35.0735 7 -35.0735 8 -35.0735 9 -39.3259 10 -39.6121 11 -39.0854 12 -39.0854 13 -38.9476 14 -38.9476 15 -38.9476 16 -38.9476 17 -95.0197 18 -95.0198 19 -95.0197 20 -95.0198 21 -94.8372 22 -94.8372 23 -94.8372 24 -94.8372 25 -93.8101 26 -93.8101 27 -93.4625 28 -93.4625 29 -93.3211 30 -93.3211 31 -93.3211 32 -93.3211 33 -74.3813 34 -74.3813 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0.023474 6.21937 5.04676 6.69231 0.029552 -0.024637 0.023474 12.43656 5.04676 2.69964 -0.029552 -0.024637 -0.023474 12.88530 0.00000 7.56504 0.107463 0.000000 -0.054135 5.77063 0.00000 1.82691 -0.107463 0.000000 0.054135 12.01218 0.00000 8.90106 -0.037661 0.000000 0.092924 6.64375 0.00000 0.49089 0.037661 0.000000 -0.092924 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5915618082 eV energy without entropy= -688.5915618082 energy(sigma->0) = -688.59156181 d Force = 0.1081856E-01[-0.144E-02, 0.231E-01] d Energy = 0.1239948E-01-0.158E-02 d Force =-0.1083426E+02[-0.108E+02,-0.109E+02] d Ewald =-0.7504305E+01-0.333E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1199995E-01 (-0.2563368E+00) number of electron 560.0000002 magnetization augmentation part 35.1644193 magnetization free energy = -0.676563626344E+03 energy without entropy= -0.676563626344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3214208E-02 (-0.5375690E-02) number of electron 560.0000002 magnetization augmentation part 35.1597829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1282 1.1282 free energy = -0.676566840552E+03 energy without entropy= -0.676566840552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.9694533E-03 (-0.1788724E-03) number of electron 560.0000002 magnetization augmentation part 35.1577066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5491 1.0071 2.0911 free energy = -0.676565871099E+03 energy without entropy= -0.676565871099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2178646E-03 (-0.9930125E-04) number of electron 560.0000002 magnetization augmentation part 35.1577634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4384 2.2712 1.0219 1.0219 free energy = -0.676565653234E+03 energy without entropy= -0.676565653234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.6508977E-05 (-0.1227702E-04) number of electron 560.0000002 magnetization augmentation part 35.1577634 magnetization free energy = -0.676565646725E+03 energy without entropy= -0.676565646725E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3818 2 -35.3818 3 -35.1053 4 -35.1053 5 -35.0758 6 -35.0758 7 -35.0758 8 -35.0758 9 -39.3174 10 -39.6117 11 -39.0837 12 -39.0837 13 -38.9435 14 -38.9435 15 -38.9435 16 -38.9435 17 -95.0239 18 -95.0239 19 -95.0239 20 -95.0239 21 -94.8409 22 -94.8409 23 -94.8409 24 -94.8409 25 -93.8147 26 -93.8147 27 -93.4655 28 -93.4655 29 -93.3211 30 -93.3211 31 -93.3211 32 -93.3211 33 -74.3847 34 -74.3847 35 -74.3847 36 -74.3847 37 -74.4956 38 -74.4956 39 -74.4956 40 -74.4956 41 -74.5361 42 -74.5361 43 -74.5361 44 -74.5361 45 -74.6524 46 -74.6524 47 -74.6524 48 -74.6524 49 -74.5416 50 -74.5416 51 -74.5416 52 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-.620E-10 -.268E-09 0.176E-12 -.989E-13 0.171E-12 -.116E-13 0.444E-14 0.160E-13 -.682E-12 -.975E-11 0.394E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.22246 0.00000 3.95956 0.002481 0.000000 -0.009199 5.43433 0.00000 5.42966 -0.002481 0.000000 0.009199 3.00082 0.00000 8.82232 -0.005434 0.000000 0.004168 15.65597 0.00000 0.56691 0.005434 0.000000 -0.004168 22.54313 5.10765 7.94600 0.031222 0.008306 -0.027384 15.59882 5.10765 1.38507 -0.031222 0.008306 0.027384 5.85624 3.21899 1.41415 -0.031222 -0.008306 0.027384 12.80055 3.21899 7.97508 0.031222 -0.008306 -0.027384 9.32840 0.00000 4.69461 -0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.45711 4.16332 4.70915 -0.000000 0.000000 -0.000000 14.19968 4.16332 4.68007 -0.000000 0.000000 -0.000000 19.26485 4.16098 2.28942 -0.016644 -0.131767 0.001082 18.87709 4.16098 7.04166 0.016644 -0.131767 -0.001082 9.13451 4.16566 7.07073 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-0.024865 -0.049254 -0.074511 9.85313 1.78962 2.26842 0.024865 -0.049254 0.074511 20.14904 1.86341 6.09573 0.014500 -0.013849 -0.063197 17.99291 1.86341 3.23534 -0.014500 -0.013849 0.063197 8.25033 6.46323 3.26442 -0.014500 0.013849 0.063197 10.40646 6.46323 6.12481 0.014500 0.013849 -0.063197 18.81595 1.73845 6.88740 0.048140 0.010621 0.002697 19.32599 1.73845 2.44367 -0.048140 0.010621 -0.002697 9.58342 6.58819 2.47274 -0.048140 -0.010621 -0.002697 9.07337 6.58819 6.91648 0.048140 -0.010621 0.002697 3.66017 2.13102 3.14667 0.027982 -0.083568 -0.008490 14.99662 2.13102 6.24256 -0.027982 -0.083568 0.008490 24.73920 6.19562 6.21348 -0.027982 0.083568 0.008490 13.40275 6.19562 3.11759 0.027982 0.083568 -0.008490 22.18097 3.28037 2.66644 -0.030820 0.029527 -0.026553 15.96097 3.28037 6.66463 0.030820 0.029527 0.026553 6.21840 5.04627 6.69371 0.030820 -0.029527 0.026553 12.43840 5.04627 2.69552 -0.030820 -0.029527 -0.026553 12.88683 0.00000 7.56536 0.081508 0.000000 -0.054416 5.76996 0.00000 1.82387 -0.081508 0.000000 0.054416 12.01301 0.00000 8.90058 -0.049671 0.000000 0.050194 6.64378 0.00000 0.48865 0.049671 0.000000 -0.050194 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6049719701 eV energy without entropy= -688.6049719701 energy(sigma->0) = -688.60497197 d Force = 0.1269650E-01[ 0.949E-02, 0.159E-01] d Energy = 0.1341016E-01-0.714E-03 d Force = 0.3308058E+01[ 0.332E+01, 0.330E+01] d Ewald = 0.2181211E+01 0.113E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013410 1 .order -0.013446 -0.016790 -0.010101 (g-gl).g = 0.899E-01 g.g = 0.913E-01 gl.gl = 0.601E-01 g(Force) = 0.876E-01 g(Stress)= 0.371E-02 ortho =-0.144E-02 gamma = 1.49741 trial = 0.18838 opt step = 0.47291 (harmonic = 0.47291) maximal distance =0.01911541 next E = -688.612636 (d E = -0.02107) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4520567E-02 (-0.5836044E+00) number of electron 560.0000017 magnetization augmentation part 35.1521550 magnetization free energy = -0.676570173801E+03 energy without entropy= -0.676570173801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.7146806E-02 (-0.1209048E-01) number of electron 560.0000017 magnetization augmentation part 35.1458836 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1182 1.1182 free energy = -0.676577320607E+03 energy without entropy= -0.676577320607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2252720E-02 (-0.4119765E-03) number of electron 560.0000017 magnetization augmentation part 35.1426536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 1.0093 2.0746 free energy = -0.676575067886E+03 energy without entropy= -0.676575067886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5326898E-03 (-0.2246470E-03) number of electron 560.0000017 magnetization augmentation part 35.1427664 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 2.2680 1.0120 1.0120 free energy = -0.676574535197E+03 energy without entropy= -0.676574535197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.1192127E-04 (-0.3016058E-04) number of electron 560.0000017 magnetization augmentation part 35.1427664 magnetization free energy = -0.676574523275E+03 energy without entropy= -0.676574523275E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3786 2 -35.3786 3 -35.1162 4 -35.1162 5 -35.0831 6 -35.0831 7 -35.0831 8 -35.0831 9 -39.3053 10 -39.6104 11 -39.0802 12 -39.0802 13 -38.9368 14 -38.9368 15 -38.9368 16 -38.9368 17 -95.0305 18 -95.0305 19 -95.0305 20 -95.0305 21 -94.8459 22 -94.8459 23 -94.8459 24 -94.8459 25 -93.8217 26 -93.8217 27 -93.4692 28 -93.4692 29 -93.3223 30 -93.3223 31 -93.3223 32 -93.3223 33 -74.3896 34 -74.3896 35 -74.3896 36 -74.3896 37 -74.4979 38 -74.4979 39 -74.4979 40 -74.4979 41 -74.5500 42 -74.5500 43 -74.5500 44 -74.5500 45 -74.6548 46 -74.6548 47 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----------------------------------------------------------------------------------------------- -.560E-10 -.968E-10 -.269E-09 -.229E-12 0.140E-12 0.213E-12 0.338E-13 0.140E-13 0.142E-13 -.782E-11 0.381E-11 0.116E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.22760 0.00000 3.95434 -0.000684 -0.000000 -0.007780 5.43048 0.00000 5.43077 0.000684 -0.000000 0.007780 2.99600 0.00000 8.82653 -0.004791 -0.000000 0.003677 15.66209 0.00000 0.55858 0.004791 -0.000000 -0.003677 22.54733 5.10390 7.94012 0.033020 0.010579 -0.034639 15.60377 5.10390 1.37393 -0.033020 0.010579 0.034639 5.85727 3.21459 1.40946 -0.033020 -0.010579 0.034639 12.80082 3.21459 7.97565 0.033020 -0.010579 -0.034639 9.32904 0.00000 4.69256 -0.000000 -0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.45579 4.15925 4.71032 -0.000000 -0.000000 -0.000000 14.20230 4.15925 4.67479 -0.000000 -0.000000 -0.000000 19.27237 4.15599 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0.032679 -0.037104 0.030756 12.44116 5.04552 2.68929 -0.032679 -0.037104 -0.030756 12.88914 0.00000 7.56584 0.042587 -0.000000 -0.055388 5.76895 0.00000 1.81927 -0.042587 -0.000000 0.055388 12.01426 0.00000 8.89984 -0.068104 -0.000000 -0.013780 6.64383 0.00000 0.48527 0.068104 -0.000000 0.013780 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6129178424 eV energy without entropy= -688.6129178424 energy(sigma->0) = -688.61291784 d Force = 0.7272263E-02[ 0.211E-03, 0.143E-01] d Energy = 0.7945872E-02-0.674E-03 d Force = 0.5028487E+01[ 0.505E+01, 0.500E+01] d Ewald = 0.3328868E+01 0.170E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7245146E-02 (-0.1179066E+00) number of electron 560.0000025 magnetization augmentation part 35.1431547 magnetization free energy = -0.676581780343E+03 energy without entropy= -0.676581780343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1760008E-02 (-0.2799287E-02) number of electron 560.0000025 magnetization augmentation part 35.1404235 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1464 1.1464 free energy = -0.676583540351E+03 energy without entropy= -0.676583540351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4790140E-03 (-0.1041724E-03) number of electron 560.0000025 magnetization augmentation part 35.1401606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4434 1.0549 1.8320 free energy = -0.676583061337E+03 energy without entropy= -0.676583061337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1127673E-03 (-0.4281462E-04) number of electron 560.0000025 magnetization augmentation part 35.1407047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 2.2354 1.0331 1.0331 free energy = -0.676582948570E+03 energy without entropy= -0.676582948570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.5627437E-05 (-0.5459622E-05) number of electron 560.0000025 magnetization augmentation part 35.1407047 magnetization free energy = -0.676582942942E+03 energy without entropy= -0.676582942942E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3766 2 -35.3766 3 -35.1161 4 -35.1161 5 -35.0844 6 -35.0844 7 -35.0844 8 -35.0844 9 -39.2968 10 -39.6069 11 -39.0748 12 -39.0748 13 -38.9428 14 -38.9428 15 -38.9428 16 -38.9428 17 -95.0275 18 -95.0275 19 -95.0275 20 -95.0275 21 -94.8516 22 -94.8516 23 -94.8516 24 -94.8516 25 -93.8222 26 -93.8222 27 -93.4718 28 -93.4718 29 -93.3260 30 -93.3260 31 -93.3260 32 -93.3260 33 -74.4081 34 -74.4081 35 -74.4081 36 -74.4081 37 -74.4983 38 -74.4983 39 -74.4983 40 -74.4983 41 -74.5548 42 -74.5548 43 -74.5548 44 -74.5548 45 -74.6476 46 -74.6476 47 -74.6476 48 -74.6476 49 -74.5432 50 -74.5432 51 -74.5432 52 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XC(G=0): -8.5180 alpha+bet : -7.6852 Fermi energy: -0.3170836351 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0984 2.00000 2 -28.0984 2.00000 3 -27.8514 2.00000 4 -27.8512 2.00000 5 -27.8148 2.00000 6 -27.8146 2.00000 7 -27.8075 2.00000 8 -27.8075 2.00000 9 -23.4569 2.00000 10 -23.4468 2.00000 11 -23.3909 2.00000 12 -23.3876 2.00000 13 -23.2604 2.00000 14 -23.2534 2.00000 15 -23.2000 2.00000 16 -23.1944 2.00000 17 -20.7180 2.00000 18 -20.7094 2.00000 19 -20.4768 2.00000 20 -20.4608 2.00000 21 -19.9659 2.00000 22 -19.9631 2.00000 23 -19.9132 2.00000 24 -19.8970 2.00000 25 -19.8807 2.00000 26 -19.8727 2.00000 27 -19.8335 2.00000 28 -19.8272 2.00000 29 -19.8159 2.00000 30 -19.8149 2.00000 31 -19.7830 2.00000 32 -19.7633 2.00000 33 -19.7350 2.00000 34 -19.7265 2.00000 35 -19.6492 2.00000 36 -19.6468 2.00000 37 -19.5495 2.00000 38 -19.5440 2.00000 39 -19.3073 2.00000 40 -19.2650 2.00000 41 -19.2437 2.00000 42 -19.2347 2.00000 43 -19.1965 2.00000 44 -19.1964 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-.233E-10 -.132E-09 0.300E-09 -.320E-13 0.744E-12 -.412E-12 0.223E-13 -.264E-13 0.355E-14 0.659E-12 0.206E-10 -.483E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.23135 0.00000 3.95286 -0.003591 -0.000000 -0.005586 5.42999 0.00000 5.43139 0.003591 0.000000 0.005586 2.99497 0.00000 8.82802 -0.007437 0.000000 0.004819 15.66637 0.00000 0.55623 0.007437 0.000000 -0.004819 22.55246 5.10207 7.93844 0.035046 0.011101 -0.036102 15.60721 5.10207 1.37094 -0.035046 0.011101 0.036102 5.85805 3.21246 1.40837 -0.035046 -0.011101 0.036102 12.80329 3.21246 7.97587 0.035046 -0.011101 -0.036102 9.33067 0.00000 4.69212 -0.000000 0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.45609 4.15726 4.71084 -0.000000 0.000000 0.000000 14.20525 4.15726 4.67341 -0.000000 0.000000 0.000000 19.27752 4.15209 2.27861 -0.003047 -0.102960 -0.011442 18.88214 4.15209 7.03077 0.003047 -0.102960 0.011442 9.13298 4.16244 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7.10889 -0.047996 0.037408 0.019784 9.87086 1.78302 2.27536 0.047996 0.037408 -0.019784 20.15437 1.86288 6.08040 0.030286 -0.024864 -0.067754 18.00530 1.86288 3.22897 -0.030286 -0.024864 0.067754 8.25613 6.45164 3.26641 -0.030286 0.024864 0.067754 10.40520 6.45164 6.11784 0.030286 0.024864 -0.067754 18.83534 1.72074 6.89159 0.041384 0.024717 0.005408 19.32433 1.72074 2.41779 -0.041384 0.024717 -0.005408 9.57516 6.59378 2.45522 -0.041384 -0.024717 -0.005408 9.08617 6.59378 6.92903 0.041384 -0.024717 0.005408 3.66372 2.12339 3.15036 0.017027 -0.010067 -0.007741 14.99762 2.12339 6.23388 -0.017027 -0.010067 0.007741 24.74678 6.19113 6.19645 -0.017027 0.010067 0.007741 13.41289 6.19113 3.11293 0.017027 0.010067 -0.007741 22.19263 3.27028 2.64973 0.028437 0.023749 0.003609 15.96703 3.27028 6.65965 -0.028437 0.023749 -0.003609 6.21787 5.04425 6.69708 -0.028437 -0.023749 -0.003609 12.44347 5.04425 2.68717 0.028437 -0.023749 0.003609 12.89248 0.00000 7.56580 -0.001409 0.000000 -0.037106 5.76886 0.00000 1.81845 0.001409 0.000000 0.037106 12.01585 0.00000 8.89975 -0.067011 0.000000 -0.022265 6.64548 0.00000 0.48450 0.067011 0.000000 0.022265 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6215867858 eV energy without entropy= -688.6215867858 energy(sigma->0) = -688.62158679 d Force = 0.8197470E-02[ 0.552E-02, 0.109E-01] d Energy = 0.8668943E-02-0.471E-03 d Force = 0.5493123E+00[ 0.550E+00, 0.548E+00] d Ewald = 0.4369231E+00 0.112E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008669 1 .order -0.008691 -0.011462 -0.005921 (g-gl).g = 0.398E-01 g.g = 0.455E-01 gl.gl = 0.913E-01 g(Force) = 0.440E-01 g(Stress)= 0.150E-02 ortho = 0.283E-02 gamma = 0.43611 trial = 0.24529 opt step = 0.50740 (harmonic = 0.50740) maximal distance =0.01084479 next E = -688.624772 (d E = -0.01185) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1693904E-02 (-0.1346505E+00) number of electron 560.0000034 magnetization augmentation part 35.1400380 magnetization free energy = -0.676584642474E+03 energy without entropy= -0.676584642474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1981947E-02 (-0.3175465E-02) number of electron 560.0000034 magnetization augmentation part 35.1370848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1698 1.1698 free energy = -0.676586624421E+03 energy without entropy= -0.676586624421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.5590610E-03 (-0.1199301E-03) number of electron 560.0000034 magnetization augmentation part 35.1368203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4500 1.0447 1.8553 free energy = -0.676586065360E+03 energy without entropy= -0.676586065360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1259189E-03 (-0.4833399E-04) number of electron 560.0000034 magnetization augmentation part 35.1374072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 2.2310 1.0334 1.0334 free energy = -0.676585939441E+03 energy without entropy= -0.676585939441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.6603797E-05 (-0.5927381E-05) number of electron 560.0000034 magnetization augmentation part 35.1374072 magnetization free energy = -0.676585932837E+03 energy without entropy= -0.676585932837E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3742 2 -35.3742 3 -35.1143 4 -35.1143 5 -35.0845 6 -35.0845 7 -35.0845 8 -35.0845 9 -39.2883 10 -39.6041 11 -39.0691 12 -39.0691 13 -38.9503 14 -38.9503 15 -38.9503 16 -38.9503 17 -95.0256 18 -95.0256 19 -95.0256 20 -95.0256 21 -94.8579 22 -94.8579 23 -94.8579 24 -94.8579 25 -93.8226 26 -93.8226 27 -93.4742 28 -93.4742 29 -93.3295 30 -93.3295 31 -93.3295 32 -93.3295 33 -74.4282 34 -74.4282 35 -74.4282 36 -74.4282 37 -74.4992 38 -74.4992 39 -74.4992 40 -74.4992 41 -74.5607 42 -74.5607 43 -74.5607 44 -74.5607 45 -74.6404 46 -74.6404 47 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1.79982 1.28058 0.020010 0.006230 -0.022397 20.13131 3.80311 8.60149 -0.043331 0.052874 -0.020393 18.03750 3.80311 0.70290 0.043331 0.052874 0.020393 8.28550 4.50717 0.74237 0.043331 -0.052874 0.020393 10.37931 4.50717 8.64096 -0.043331 -0.052874 -0.020393 20.55942 4.51794 3.85059 -0.008841 -0.011977 0.080558 17.60940 4.51794 5.45379 0.008841 -0.011977 -0.080558 7.85740 3.79234 5.49326 0.008841 0.011977 -0.080558 10.80741 3.79234 3.89006 -0.008841 0.011977 0.080558 20.41825 5.28467 6.15318 -0.050071 -0.077075 0.013016 17.75057 5.28467 3.15121 0.050071 -0.077075 -0.013016 7.99856 3.02562 3.19068 0.050071 0.077075 -0.013016 10.66625 3.02562 6.19265 -0.050071 0.077075 0.013016 20.55334 6.91421 4.34253 -0.024354 -0.115957 0.029134 17.61547 6.91421 4.96185 0.024354 -0.115957 -0.029134 7.86347 1.39607 5.00132 0.024354 0.115957 -0.029134 10.80134 1.39607 4.38200 -0.024354 0.115957 0.029134 20.08180 1.40866 9.07846 0.008372 0.118538 0.025336 18.08702 1.40866 0.22593 -0.008372 0.118538 -0.025336 8.33501 6.90162 0.26540 -0.008372 -0.118538 -0.025336 10.32980 6.90162 9.11793 0.008372 -0.118538 0.025336 20.90568 3.04108 1.44292 -0.028884 0.046138 -0.052517 17.26314 3.04108 7.86147 0.028884 0.046138 0.052517 7.51113 5.26921 7.90094 0.028884 -0.046138 0.052517 11.15368 5.26921 1.48239 -0.028884 -0.046138 -0.052517 22.46924 5.58840 4.90514 -0.027359 -0.036652 0.001488 15.69958 5.58840 4.39925 0.027359 -0.036652 -0.001488 5.94758 2.72188 4.43872 0.027359 0.036652 -0.001488 12.71723 2.72188 4.94461 -0.027359 0.036652 0.001488 3.40074 2.70583 0.16681 -0.076060 0.023506 -0.023237 15.26406 2.70583 9.21651 0.076060 0.023506 0.023237 25.01607 5.60446 9.17704 0.076060 -0.023506 0.023237 13.15275 5.60446 0.12734 -0.076060 -0.023506 -0.023237 0.64748 0.00000 2.18149 0.106319 -0.000000 -0.098255 18.01733 0.00000 7.20183 -0.106319 -0.000000 0.098255 9.62142 0.00000 6.76816 -0.027985 -0.000000 -0.113500 9.04339 0.00000 2.61516 0.027985 -0.000000 0.113500 3.57617 2.90774 6.16388 0.063525 -0.009038 0.014083 15.08864 2.90774 3.21945 -0.063525 -0.009038 -0.014083 24.84064 5.40255 3.17998 -0.063525 0.009038 -0.014083 13.32818 5.40255 6.12441 0.063525 0.009038 0.014083 19.85073 5.94331 1.48265 0.083969 0.070019 -0.037415 18.31809 5.94331 7.82174 -0.083969 0.070019 0.037415 8.56609 2.36697 7.86121 -0.083969 -0.070019 0.037415 10.09872 2.36697 1.52212 0.083969 -0.070019 -0.037415 19.29215 2.29156 6.23715 0.115016 0.007961 -0.056393 18.87667 2.29156 3.06724 -0.115016 0.007961 0.056393 9.12467 6.01873 3.10671 -0.115016 -0.007961 0.056393 9.54014 6.01873 6.27662 0.115016 -0.007961 -0.056393 3.53579 3.09574 3.22289 -0.079813 -0.016594 -0.050024 15.12902 3.09574 6.16044 0.079813 -0.016594 0.050024 24.88103 5.21455 6.12097 0.079813 0.016594 0.050024 13.28779 5.21455 3.18342 -0.079813 0.016594 -0.050024 11.96791 0.00000 7.91897 0.112728 -0.000000 0.004904 6.69690 0.00000 1.46435 -0.112728 -0.000000 -0.004904 1.63509 0.00000 2.28628 0.025863 -0.000000 -0.064362 17.02972 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0.009149 19.62953 6.52904 2.23808 0.046343 -0.042884 -0.020053 18.53929 6.52904 7.06630 -0.046343 -0.042884 0.020053 8.78729 1.78125 7.10577 -0.046343 0.042884 0.020053 9.87752 1.78125 2.27756 0.046343 0.042884 -0.020053 20.15875 1.86218 6.07591 -0.017706 -0.004753 -0.057976 18.01007 1.86218 3.22848 0.017706 -0.004753 0.057976 8.25806 6.44811 3.26795 0.017706 0.004753 0.057976 10.40675 6.44811 6.11538 -0.017706 0.004753 -0.057976 18.84363 1.71592 6.89318 0.019573 -0.005318 0.037646 19.32518 1.71592 2.41120 -0.019573 -0.005318 -0.037646 9.57318 6.59437 2.45067 -0.019573 0.005318 -0.037646 9.09163 6.59437 6.93266 0.019573 0.005318 0.037646 3.66538 2.12104 3.15147 0.017822 -0.026909 -0.011188 14.99943 2.12104 6.23186 -0.017822 -0.026909 0.011188 24.75143 6.18925 6.19239 -0.017822 0.026909 0.011188 13.41739 6.18925 3.11200 0.017822 0.026909 -0.011188 22.19793 3.26740 2.64542 0.093102 0.009788 0.039893 15.97088 3.26740 6.65896 -0.093102 0.009788 -0.039893 6.21888 5.04289 6.69844 -0.093102 -0.009788 -0.039893 12.44593 5.04289 2.68489 0.093102 -0.009788 0.039893 12.89605 0.00000 7.56576 -0.047925 -0.000000 -0.017727 5.76876 0.00000 1.81757 0.047925 -0.000000 0.017727 12.01756 0.00000 8.89965 -0.065713 -0.000000 -0.031385 6.64725 0.00000 0.48367 0.065713 -0.000000 0.031385 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6248355542 eV energy without entropy= -688.6248355542 energy(sigma->0) = -688.62483555 d Force = 0.2887515E-02[-0.128E-03, 0.590E-02] d Energy = 0.3248768E-02-0.361E-03 d Force = 0.5886231E+00[ 0.590E+00, 0.588E+00] d Ewald = 0.4708748E+00 0.118E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.5718544E-02 (-0.1371770E+00) number of electron 560.0000040 magnetization augmentation part 35.1408696 magnetization free energy = -0.676591657985E+03 energy without entropy= -0.676591657985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1875160E-02 (-0.2884161E-02) number of electron 560.0000040 magnetization augmentation part 35.1412282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0224 1.0224 free energy = -0.676593533144E+03 energy without entropy= -0.676593533144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4164335E-03 (-0.8870938E-04) number of electron 560.0000040 magnetization augmentation part 35.1432319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5252 0.9917 2.0586 free energy = -0.676593116711E+03 energy without entropy= -0.676593116711E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1395013E-03 (-0.5463518E-04) number of electron 560.0000040 magnetization augmentation part 35.1438759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 2.3117 0.9286 0.9286 free energy = -0.676592977210E+03 energy without entropy= -0.676592977210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.5314898E-05 (-0.7552165E-05) number of electron 560.0000040 magnetization augmentation part 35.1438759 magnetization free energy = -0.676592971895E+03 energy without entropy= -0.676592971895E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3759 2 -35.3759 3 -35.1174 4 -35.1174 5 -35.0848 6 -35.0848 7 -35.0848 8 -35.0848 9 -39.2839 10 -39.6115 11 -39.0708 12 -39.0708 13 -38.9473 14 -38.9473 15 -38.9473 16 -38.9473 17 -95.0189 18 -95.0189 19 -95.0189 20 -95.0189 21 -94.8592 22 -94.8592 23 -94.8592 24 -94.8592 25 -93.8267 26 -93.8267 27 -93.4793 28 -93.4793 29 -93.3282 30 -93.3282 31 -93.3282 32 -93.3282 33 -74.4191 34 -74.4191 35 -74.4191 36 -74.4191 37 -74.4892 38 -74.4892 39 -74.4892 40 -74.4892 41 -74.5456 42 -74.5456 43 -74.5456 44 -74.5456 45 -74.6396 46 -74.6396 47 -74.6396 48 -74.6396 49 -74.5445 50 -74.5445 51 -74.5445 52 -74.5445 53 -74.5342 54 -74.5342 55 -74.5342 56 -74.5342 57 -74.5810 58 -74.5810 59 -74.5810 60 -74.5810 61 -74.1595 62 -74.1595 63 -74.1595 64 -74.1595 65 -76.0080 66 -76.0080 67 -75.6218 68 -75.6218 69 -75.2615 70 -75.2615 71 -75.2615 72 -75.2615 73 -74.8528 74 -74.8527 75 -74.8528 76 -74.8527 77 -75.1526 78 -75.1526 79 -75.1526 80 -75.1526 81 -75.1030 82 -75.1030 83 -75.1030 84 -75.1030 85 -75.2620 86 -75.2620 87 -39.1410 88 -39.1410 89 -39.8552 90 -39.8552 91 -38.4649 92 -38.4649 93 -39.7761 94 -39.7761 95 -38.3375 96 -38.3375 97 -38.3375 98 -38.3375 99 -38.9382 100 -38.9382 101 -38.9382 102 -38.9382 103 -38.1547 104 -38.1550 105 -38.1547 106 -38.1550 107 -38.7290 108 -38.7290 109 -38.7290 110 -38.7290 111 -38.8201 112 -38.8202 113 -38.8201 114 -38.8202 115 -38.8646 116 -38.8646 117 -38.8646 118 -38.8646 119 -38.6935 120 -38.6935 121 -38.6935 122 -38.6935 123 -38.3140 124 -38.3139 125 -38.3140 126 -38.3139 127 -38.7358 128 -38.7358 129 -38.9045 130 -38.9045 E-fermi : -0.3180 XC(G=0): -8.5177 alpha+bet : -7.6850 Fermi energy: -0.3180059621 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-0.045798 18.31812 5.94201 7.81920 -0.080111 0.043731 0.045798 8.56469 2.36377 7.86061 -0.080111 -0.043731 0.045798 10.10098 2.36377 1.52213 0.080111 -0.043731 -0.045798 19.29364 2.28859 6.23753 0.102530 -0.001925 -0.055847 18.87889 2.28859 3.06238 -0.102530 -0.001925 0.055847 9.12546 6.01719 3.10380 -0.102530 0.001925 0.055847 9.54021 6.01719 6.27894 0.102530 0.001925 -0.055847 3.53554 3.09277 3.22307 -0.060471 -0.000317 -0.034086 15.13012 3.09277 6.15967 0.060471 -0.000317 0.034086 24.88355 5.21301 6.11825 0.060471 0.000317 0.034086 13.28898 5.21301 3.18166 -0.060471 0.000317 -0.034086 11.96958 0.00000 7.91901 0.082449 -0.000000 -0.002412 6.69608 0.00000 1.46374 -0.082449 -0.000000 0.002412 1.63609 0.00000 2.28497 0.044954 -0.000000 -0.068471 17.02958 0.00000 7.09777 -0.044954 -0.000000 0.068471 0.31098 0.00000 3.09894 0.025765 -0.000000 0.071471 18.35468 0.00000 6.28381 -0.025765 -0.000000 -0.071471 10.54342 0.00000 7.17311 0.122815 -0.000000 0.090025 8.12224 0.00000 2.20963 -0.122815 -0.000000 -0.090025 8.99760 0.00000 7.51171 0.077193 -0.000000 0.045525 9.66807 0.00000 1.87103 -0.077193 -0.000000 -0.045525 4.23885 2.55179 6.83455 -0.068004 0.027711 -0.055605 14.42681 2.55179 2.54819 0.068004 0.027711 0.055605 24.18024 5.75399 2.50678 0.068004 -0.027711 0.055605 13.99228 5.75399 6.79314 -0.068004 -0.027711 -0.055605 3.03411 2.12967 5.89727 -0.023606 -0.025947 0.006805 15.63155 2.12967 3.48547 0.023606 -0.025947 -0.006805 25.38498 6.17611 3.44406 0.023606 0.025947 -0.006805 12.78755 6.17611 5.85586 -0.023606 0.025947 0.006805 20.83252 6.04899 1.33494 -0.040720 -0.015510 0.010373 17.34001 6.04899 7.96497 0.040720 -0.015510 -0.010373 7.58658 2.25679 8.00639 0.040720 0.015510 -0.010373 11.07909 2.25679 1.37636 -0.040720 0.015510 0.010373 19.63636 6.52583 2.23795 0.041595 -0.034937 -0.005545 18.53617 6.52583 7.06196 -0.041595 -0.034937 0.005545 8.78274 1.77996 7.10338 -0.041595 0.034937 0.005545 9.88293 1.77996 2.27937 0.041595 0.034937 -0.005545 20.16009 1.86134 6.07125 -0.010751 -0.009365 -0.057321 18.01243 1.86134 3.22866 0.010751 -0.009365 0.057321 8.25900 6.44445 3.27008 0.010751 0.009365 0.057321 10.40666 6.44445 6.11267 -0.010751 0.009365 -0.057321 18.84912 1.71131 6.89521 0.026125 -0.000502 0.028868 19.32340 1.71131 2.40470 -0.026125 -0.000502 -0.028868 9.56997 6.59447 2.44612 -0.026125 0.000502 -0.028868 9.09569 6.59447 6.93663 0.026125 0.000502 0.028868 3.66664 2.11843 3.15247 0.012441 -0.035304 -0.016335 14.99903 2.11843 6.23027 -0.012441 -0.035304 0.016335 24.75246 6.18735 6.18886 -0.012441 0.035304 0.016335 13.42007 6.18735 3.11106 0.012441 0.035304 -0.016335 22.20112 3.26462 2.64185 0.078606 0.008742 0.032131 15.97141 3.26462 6.65806 -0.078606 0.008742 -0.032131 6.21798 5.04116 6.69948 -0.078606 -0.008742 -0.032131 12.44769 5.04116 2.68326 0.078606 -0.008742 0.032131 12.89718 0.00000 7.56575 -0.029811 -0.000000 -0.014975 5.76849 0.00000 1.81699 0.029811 -0.000000 0.014975 12.01688 0.00000 8.89951 -0.054647 -0.000000 -0.021595 6.64879 0.00000 0.48323 0.054647 -0.000000 0.021595 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6344267047 eV energy without entropy= -688.6344267047 energy(sigma->0) = -688.63442670 d Force = 0.9188382E-02[ 0.808E-02, 0.103E-01] d Energy = 0.9591151E-02-0.403E-03 d Force =-0.3248531E+01[-0.323E+01,-0.326E+01] d Ewald =-0.2518181E+01-0.730E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009591 1 .order -0.009548 -0.010775 -0.008321 (g-gl).g = 0.479E-01 g.g = 0.468E-01 gl.gl = 0.455E-01 g(Force) = 0.456E-01 g(Stress)= 0.115E-02 ortho = 0.399E-03 gamma = 1.05273 trial = 0.22831 opt step = 0.91323 (harmonic = 1.00256) maximal distance =0.02145537 next E = -688.648494 (d E = -0.02366) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4696727E-02 (-0.1233792E+01) number of electron 560.0000051 magnetization augmentation part 35.1537468 magnetization free energy = -0.676588280483E+03 energy without entropy= -0.676588280483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1657105E-01 (-0.2577220E-01) number of electron 560.0000051 magnetization augmentation part 35.1553181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0295 1.0295 free energy = -0.676604851528E+03 energy without entropy= -0.676604851528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.3776103E-02 (-0.8068403E-03) number of electron 560.0000051 magnetization augmentation part 35.1599083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5196 0.9921 2.0471 free energy = -0.676601075425E+03 energy without entropy= -0.676601075425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1240771E-02 (-0.4860651E-03) number of electron 560.0000051 magnetization augmentation part 35.1613616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3864 2.3018 0.9287 0.9287 free energy = -0.676599834654E+03 energy without entropy= -0.676599834654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3732200E-04 (-0.7465001E-04) number of electron 560.0000051 magnetization augmentation part 35.1613616 magnetization free energy = -0.676599797332E+03 energy without entropy= -0.676599797332E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3835 2 -35.3835 3 -35.1275 4 -35.1275 5 -35.0858 6 -35.0858 7 -35.0858 8 -35.0858 9 -39.2736 10 -39.6330 11 -39.0784 12 -39.0784 13 -38.9354 14 -38.9354 15 -38.9354 16 -38.9354 17 -94.9990 18 -94.9990 19 -94.9990 20 -94.9990 21 -94.8622 22 -94.8622 23 -94.8622 24 -94.8622 25 -93.8404 26 -93.8404 27 -93.4941 28 -93.4941 29 -93.3258 30 -93.3258 31 -93.3258 32 -93.3258 33 -74.3916 34 -74.3916 35 -74.3916 36 -74.3916 37 -74.4592 38 -74.4592 39 -74.4592 40 -74.4592 41 -74.5001 42 -74.5001 43 -74.5001 44 -74.5001 45 -74.6371 46 -74.6371 47 -74.6371 48 -74.6371 49 -74.5555 50 -74.5555 51 -74.5555 52 -74.5555 53 -74.5418 54 -74.5418 55 -74.5418 56 -74.5418 57 -74.5970 58 -74.5970 59 -74.5970 60 -74.5970 61 -74.1793 62 -74.1793 63 -74.1793 64 -74.1793 65 -76.0247 66 -76.0247 67 -75.5887 68 -75.5887 69 -75.2637 70 -75.2637 71 -75.2637 72 -75.2637 73 -74.8261 74 -74.8261 75 -74.8261 76 -74.8261 77 -75.1769 78 -75.1768 79 -75.1769 80 -75.1768 81 -75.1091 82 -75.1091 83 -75.1091 84 -75.1091 85 -75.2630 86 -75.2630 87 -39.1666 88 -39.1666 89 -39.8493 90 -39.8493 91 -38.4452 92 -38.4452 93 -39.7575 94 -39.7575 95 -38.3313 96 -38.3312 97 -38.3313 98 -38.3312 99 -38.9464 100 -38.9465 101 -38.9464 102 -38.9465 103 -38.1351 104 -38.1353 105 -38.1351 106 -38.1353 107 -38.7172 108 -38.7171 109 -38.7172 110 -38.7171 111 -38.8468 112 -38.8469 113 -38.8468 114 -38.8469 115 -38.8753 116 -38.8753 117 -38.8753 118 -38.8753 119 -38.7042 120 -38.7041 121 -38.7042 122 -38.7041 123 -38.3388 124 -38.3386 125 -38.3388 126 -38.3386 127 -38.7573 128 -38.7573 129 -38.9174 130 -38.9174 E-fermi : -0.3133 XC(G=0): -8.5179 alpha+bet : -7.6865 Fermi energy: -0.3133195903 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1046 2.00000 2 -28.1046 2.00000 3 -27.8622 2.00000 4 -27.8621 2.00000 5 -27.8157 2.00000 6 -27.8156 2.00000 7 -27.8084 2.00000 8 -27.8084 2.00000 9 -23.4648 2.00000 10 -23.4546 2.00000 11 -23.4002 2.00000 12 -23.3969 2.00000 13 -23.2714 2.00000 14 -23.2643 2.00000 15 -23.2102 2.00000 16 -23.2045 2.00000 17 -20.7549 2.00000 18 -20.7467 2.00000 19 -20.4578 2.00000 20 -20.4416 2.00000 21 -19.9608 2.00000 22 -19.9584 2.00000 23 -19.9491 2.00000 24 -19.9336 2.00000 25 -19.8740 2.00000 26 -19.8649 2.00000 27 -19.8602 2.00000 28 -19.8535 2.00000 29 -19.8113 2.00000 30 -19.8106 2.00000 31 -19.7870 2.00000 32 -19.7765 2.00000 33 -19.7341 2.00000 34 -19.7270 2.00000 35 -19.6097 2.00000 36 -19.6073 2.00000 37 -19.5142 2.00000 38 -19.5081 2.00000 39 -19.3040 2.00000 40 -19.2629 2.00000 41 -19.2371 2.00000 42 -19.2223 2.00000 43 -19.1990 2.00000 44 -19.1710 2.00000 45 -19.1676 2.00000 46 -19.1597 2.00000 47 -19.1493 2.00000 48 -19.1432 2.00000 49 -19.1377 2.00000 50 -19.1225 2.00000 51 -19.1094 2.00000 52 -19.0943 2.00000 53 -19.0663 2.00000 54 -19.0411 2.00000 55 -19.0404 2.00000 56 -19.0202 2.00000 57 -19.0015 2.00000 58 -18.9987 2.00000 59 -18.9622 2.00000 60 -18.9475 2.00000 61 -18.9081 2.00000 62 -18.8962 2.00000 63 -13.4554 2.00000 64 -13.4546 2.00000 65 -13.0573 2.00000 66 -13.0538 2.00000 67 -13.0177 2.00000 68 -13.0158 2.00000 69 -12.9293 2.00000 70 -12.9287 2.00000 71 -11.6241 2.00000 72 -11.6240 2.00000 73 -11.6099 2.00000 74 -11.6074 2.00000 75 -11.5750 2.00000 76 -11.5748 2.00000 77 -11.4104 2.00000 78 -11.4096 2.00000 79 -11.3897 2.00000 80 -11.3894 2.00000 81 -11.3739 2.00000 82 -11.3733 2.00000 83 -11.3701 2.00000 84 -11.3578 2.00000 85 -11.3500 2.00000 86 -11.3460 2.00000 87 -11.3189 2.00000 88 -11.3169 2.00000 89 -11.3099 2.00000 90 -11.3086 2.00000 91 -11.3058 2.00000 92 -11.2987 2.00000 93 -11.2886 2.00000 94 -11.2867 2.00000 95 -9.5639 2.00000 96 -9.3775 2.00000 97 -9.3298 2.00000 98 -9.2696 2.00000 99 -9.1370 2.00000 100 -8.9826 2.00000 101 -8.9620 2.00000 102 -8.8383 2.00000 103 -8.5183 2.00000 104 -8.4971 2.00000 105 -8.4092 2.00000 106 -8.3765 2.00000 107 -7.9369 2.00000 108 -7.8767 2.00000 109 -7.8654 2.00000 110 -7.8617 2.00000 111 -7.7677 2.00000 112 -7.7587 2.00000 113 -7.7045 2.00000 114 -7.6890 2.00000 115 -7.6488 2.00000 116 -7.6402 2.00000 117 -7.6315 2.00000 118 -7.6255 2.00000 119 -7.6030 2.00000 120 -7.5435 2.00000 121 -7.4841 2.00000 122 -7.4196 2.00000 123 -7.4164 2.00000 124 -7.3220 2.00000 125 -7.1735 2.00000 126 -7.0942 2.00000 127 -7.0511 2.00000 128 -7.0349 2.00000 129 -6.8834 2.00000 130 -6.8272 2.00000 131 -6.7020 2.00000 132 -6.7016 2.00000 133 -6.6883 2.00000 134 -6.6569 2.00000 135 -6.6451 2.00000 136 -6.5610 2.00000 137 -6.5125 2.00000 138 -6.4519 2.00000 139 -6.3916 2.00000 140 -6.3778 2.00000 141 -6.3381 2.00000 142 -6.3276 2.00000 143 -6.2596 2.00000 144 -6.2507 2.00000 145 -6.1225 2.00000 146 -6.0977 2.00000 147 -5.9329 2.00000 148 -5.8766 2.00000 149 -5.6619 2.00000 150 -5.6593 2.00000 151 -5.5641 2.00000 152 -5.4762 2.00000 153 -5.4255 2.00000 154 -5.4189 2.00000 155 -5.0804 2.00000 156 -5.0102 2.00000 157 -5.0053 2.00000 158 -4.8075 2.00000 159 -4.8060 2.00000 160 -4.7799 2.00000 161 -4.7307 2.00000 162 -4.5894 2.00000 163 -4.5648 2.00000 164 -4.4781 2.00000 165 -4.4354 2.00000 166 -4.3569 2.00000 167 -4.2572 2.00000 168 -4.2022 2.00000 169 -4.0534 2.00000 170 -3.9402 2.00000 171 -3.7347 2.00000 172 -3.7295 2.00000 173 -3.6382 2.00000 174 -3.6249 2.00000 175 -3.6228 2.00000 176 -3.5931 2.00000 177 -3.5872 2.00000 178 -3.5139 2.00000 179 -3.5137 2.00000 180 -3.4796 2.00000 181 -3.4353 2.00000 182 -3.4036 2.00000 183 -3.3645 2.00000 184 -3.3392 2.00000 185 -3.3317 2.00000 186 -3.3220 2.00000 187 -3.2640 2.00000 188 -3.2284 2.00000 189 -3.2117 2.00000 190 -3.1545 2.00000 191 -3.1380 2.00000 192 -3.1286 2.00000 193 -3.1179 2.00000 194 -3.0985 2.00000 195 -3.0661 2.00000 196 -3.0010 2.00000 197 -2.9950 2.00000 198 -2.9606 2.00000 199 -2.9412 2.00000 200 -2.9233 2.00000 201 -2.8807 2.00000 202 -2.7892 2.00000 203 -2.7533 2.00000 204 -2.7524 2.00000 205 -2.7187 2.00000 206 -2.7036 2.00000 207 -2.6721 2.00000 208 -2.6172 2.00000 209 -2.5618 2.00000 210 -2.5614 2.00000 211 -2.5435 2.00000 212 -2.4880 2.00000 213 -2.4430 2.00000 214 -2.4414 2.00000 215 -2.4255 2.00000 216 -2.4218 2.00000 217 -2.4182 2.00000 218 -2.3268 2.00000 219 -2.2241 2.00000 220 -2.1807 2.00000 221 -2.1774 2.00000 222 -2.1330 2.00000 223 -2.1207 2.00000 224 -1.9359 2.00000 225 -1.9230 2.00000 226 -1.9217 2.00000 227 -1.9159 2.00000 228 -1.8564 2.00000 229 -1.8386 2.00000 230 -1.7545 2.00000 231 -1.7475 2.00000 232 -1.7251 2.00000 233 -1.7023 2.00000 234 -1.6631 2.00000 235 -1.6373 2.00000 236 -1.6305 2.00000 237 -1.5585 2.00000 238 -1.5525 2.00000 239 -1.4472 2.00000 240 -1.4348 2.00000 241 -1.4186 2.00000 242 -1.3951 2.00000 243 -1.3416 2.00000 244 -1.3178 2.00000 245 -1.3131 2.00000 246 -1.2491 2.00000 247 -1.2163 2.00000 248 -1.1982 2.00000 249 -1.1728 2.00000 250 -1.1710 2.00000 251 -1.1476 2.00000 252 -1.1230 2.00000 253 -1.1211 2.00000 254 -1.1044 2.00000 255 -1.0799 2.00000 256 -1.0704 2.00000 257 -1.0299 2.00000 258 -1.0108 2.00000 259 -1.0055 2.00000 260 -1.0021 2.00000 261 -0.9923 2.00000 262 -0.9871 2.00000 263 -0.9645 2.00000 264 -0.9241 2.00000 265 -0.9012 2.00000 266 -0.8947 2.00000 267 -0.8807 2.00000 268 -0.8720 2.00000 269 -0.8460 2.00000 270 -0.8387 2.00000 271 -0.8337 2.00000 272 -0.8223 2.00000 273 -0.8114 2.00000 274 -0.7794 2.00000 275 -0.7142 2.00000 276 -0.6898 2.00000 277 -0.6886 2.00000 278 -0.6822 2.00000 279 -0.6210 2.00000 280 -0.5980 2.00000 281 4.3408 0.00000 282 5.2918 0.00000 283 5.5885 0.00000 284 5.9744 0.00000 285 6.0892 0.00000 286 6.2356 0.00000 287 6.3250 0.00000 288 6.4188 0.00000 289 6.4287 0.00000 290 6.4939 0.00000 291 6.8353 0.00000 292 6.8386 0.00000 293 6.8718 0.00000 294 7.0245 0.00000 295 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1.81525 -0.025205 0.000000 0.006718 12.01483 0.00000 8.89908 -0.021686 0.000000 0.007260 6.65340 0.00000 0.48192 0.021686 0.000000 -0.007260 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6489093003 eV energy without entropy= -688.6489093003 energy(sigma->0) = -688.64890930 d Force = 0.1467728E-01[ 0.513E-02, 0.242E-01] d Energy = 0.1448260E-01 0.195E-03 d Force =-0.9590032E+01[-0.946E+01,-0.972E+01] d Ewald =-0.7360816E+01-0.223E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6968634E-02 (-0.3422655E+00) number of electron 560.0000052 magnetization augmentation part 35.1625551 magnetization free energy = -0.676606803287E+03 energy without entropy= -0.676606803287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5983106E-02 (-0.8535941E-02) number of electron 560.0000052 magnetization augmentation part 35.1558468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0732 1.0732 free energy = -0.676612786393E+03 energy without entropy= -0.676612786393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.9179786E-03 (-0.2341638E-03) number of electron 560.0000052 magnetization augmentation part 35.1554602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4289 1.1060 1.7518 free energy = -0.676611868415E+03 energy without entropy= -0.676611868415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2584312E-03 (-0.1253649E-03) number of electron 560.0000052 magnetization augmentation part 35.1564699 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4348 2.2238 1.0403 1.0403 free energy = -0.676611609983E+03 energy without entropy= -0.676611609983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2171284E-04 (-0.1637770E-04) number of electron 560.0000052 magnetization augmentation part 35.1564699 magnetization free energy = -0.676611588271E+03 energy without entropy= -0.676611588271E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3812 2 -35.3812 3 -35.1331 4 -35.1331 5 -35.0902 6 -35.0902 7 -35.0902 8 -35.0902 9 -39.2547 10 -39.6423 11 -39.0689 12 -39.0689 13 -38.9424 14 -38.9424 15 -38.9424 16 -38.9424 17 -95.0038 18 -95.0038 19 -95.0038 20 -95.0038 21 -94.8614 22 -94.8614 23 -94.8614 24 -94.8614 25 -93.8525 26 -93.8525 27 -93.5057 28 -93.5057 29 -93.3126 30 -93.3126 31 -93.3126 32 -93.3126 33 -74.4126 34 -74.4125 35 -74.4126 36 -74.4125 37 -74.4596 38 -74.4596 39 -74.4596 40 -74.4596 41 -74.5270 42 -74.5270 43 -74.5270 44 -74.5270 45 -74.6317 46 -74.6317 47 -74.6317 48 -74.6317 49 -74.5530 50 -74.5530 51 -74.5530 52 -74.5530 53 -74.5204 54 -74.5204 55 -74.5204 56 -74.5204 57 -74.5812 58 -74.5812 59 -74.5812 60 -74.5812 61 -74.1855 62 -74.1855 63 -74.1855 64 -74.1855 65 -76.0253 66 -76.0253 67 -75.5656 68 -75.5656 69 -75.2694 70 -75.2694 71 -75.2694 72 -75.2694 73 -74.8206 74 -74.8206 75 -74.8206 76 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311 7.8264 0.00000 312 7.8802 0.00000 313 7.9028 0.00000 314 7.9365 0.00000 315 7.9884 0.00000 316 8.0227 0.00000 317 8.0476 0.00000 318 8.0610 0.00000 319 8.0671 0.00000 320 8.0805 0.00000 321 8.0923 0.00000 322 8.1074 0.00000 323 8.2021 0.00000 324 8.2161 0.00000 325 8.2525 0.00000 326 8.2675 0.00000 327 8.2989 0.00000 328 8.3302 0.00000 329 8.3383 0.00000 330 8.4895 0.00000 331 8.5234 0.00000 332 8.5394 0.00000 333 8.5510 0.00000 334 8.5544 0.00000 335 8.6197 0.00000 336 8.6380 0.00000 337 8.6768 0.00000 338 8.6819 0.00000 339 8.7147 0.00000 340 8.7261 0.00000 341 8.7442 0.00000 342 8.7887 0.00000 343 8.8258 0.00000 344 8.8263 0.00000 345 8.9006 0.00000 346 8.9023 0.00000 347 8.9235 0.00000 348 8.9530 0.00000 349 9.0088 0.00000 350 9.0200 0.00000 351 9.0216 0.00000 352 9.0583 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1024 2.00000 2 -28.1024 2.00000 3 -27.8678 2.00000 4 -27.8678 2.00000 5 -27.8201 2.00000 6 -27.8201 2.00000 7 -27.8129 2.00000 8 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0.00000 0.00000 vdW -13.09290 -13.32086 -13.99936 -0.00000 0.00000 0.34776 ------------------------------------------------------------------------------------- Total -0.35218 0.59529 0.68752 0.00000 0.00000 0.37272 in kB -0.36808 0.62217 0.71856 0.00000 0.00000 0.38955 external pressure = 0.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 650.00 volume of cell : 1532.96 direct lattice vectors reciprocal lattice vectors 19.518866931 0.000000000 -0.100046188 0.051256034 -0.060335156 0.004595019 9.759433466 8.287042416 -0.050023094 0.000000000 0.120670313 0.000000000 -0.849998472 0.000000000 9.481474224 0.000540841 0.000000000 0.105517316 length of vectors 19.519123328 12.803285355 9.519498456 0.079300860 0.120670313 0.105518702 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.48124 0.007778 -0.000000 0.004459 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6616272302 eV energy without entropy= -688.6616272302 energy(sigma->0) = -688.66162723 d Force = 0.1303075E-01[ 0.629E-02, 0.198E-01] d Energy = 0.1271793E-01 0.313E-03 d Force = 0.2561885E+00[ 0.263E+00, 0.249E+00] d Ewald =-0.6620475E+00 0.918E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012718 1 .order -0.012826 -0.019591 -0.006062 (g-gl).g = 0.423E-01 g.g = 0.485E-01 gl.gl = 0.468E-01 g(Force) = 0.476E-01 g(Stress)= 0.810E-03 ortho = 0.606E-02 gamma = 0.90472 trial = 0.36317 opt step = 0.52590 (harmonic = 0.52590) maximal distance =0.01220957 next E = -688.663094 (d E = -0.01418) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.4078075E-04 (-0.6867522E-01) number of electron 560.0000053 magnetization augmentation part 35.1576334 magnetization free energy = -0.676611569203E+03 energy without entropy= -0.676611569203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1210485E-02 (-0.1703190E-02) number of electron 560.0000053 magnetization augmentation part 35.1548551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0823 1.0823 free energy = -0.676612779687E+03 energy without entropy= -0.676612779687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1829924E-03 (-0.4556647E-04) number of electron 560.0000053 magnetization augmentation part 35.1549019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4353 1.0954 1.7751 free energy = -0.676612596695E+03 energy without entropy= -0.676612596695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.5303147E-04 (-0.2286579E-04) number of electron 560.0000053 magnetization augmentation part 35.1549019 magnetization free energy = -0.676612543663E+03 energy without entropy= -0.676612543663E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1353 4 -35.1353 5 -35.0923 6 -35.0923 7 -35.0923 8 -35.0923 9 -39.2473 10 -39.6464 11 -39.0638 12 -39.0638 13 -38.9464 14 -38.9464 15 -38.9464 16 -38.9464 17 -95.0056 18 -95.0057 19 -95.0056 20 -95.0057 21 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329 8.3375 0.00000 330 8.4877 0.00000 331 8.5199 0.00000 332 8.5383 0.00000 333 8.5503 0.00000 334 8.5534 0.00000 335 8.6182 0.00000 336 8.6328 0.00000 337 8.6763 0.00000 338 8.6806 0.00000 339 8.7113 0.00000 340 8.7275 0.00000 341 8.7439 0.00000 342 8.7864 0.00000 343 8.8228 0.00000 344 8.8261 0.00000 345 8.9000 0.00000 346 8.9014 0.00000 347 8.9244 0.00000 348 8.9487 0.00000 349 9.0048 0.00000 350 9.0190 0.00000 351 9.0210 0.00000 352 9.0521 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1008 2.00000 2 -28.1008 2.00000 3 -27.8699 2.00000 4 -27.8699 2.00000 5 -27.8222 2.00000 6 -27.8222 2.00000 7 -27.8150 2.00000 8 -27.8150 2.00000 9 -23.4487 2.00000 10 -23.4403 2.00000 11 -23.3848 2.00000 12 -23.3796 2.00000 13 -23.2857 2.00000 14 -23.2776 2.00000 15 -23.2235 2.00000 16 -23.2191 2.00000 17 -20.7502 2.00000 18 -20.7418 2.00000 19 -20.4089 2.00000 20 -20.3928 2.00000 21 -19.9717 2.00000 22 -19.9629 2.00000 23 -19.9559 2.00000 24 -19.9520 2.00000 25 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6.18056 6.17300 0.028004 -0.046164 0.030994 13.43295 6.18056 3.10610 -0.028004 -0.046164 -0.030994 22.21711 3.25136 2.62449 -0.035213 0.013513 -0.034300 15.97245 3.25136 6.65460 0.035213 0.013513 0.034300 6.21225 5.03333 6.70587 0.035213 -0.013513 0.034300 12.45690 5.03333 2.67575 -0.035213 -0.013513 -0.034300 12.90295 0.00000 7.56704 0.045630 0.000000 0.000771 5.76620 0.00000 1.81459 -0.045630 0.000000 -0.000771 12.01232 0.00000 8.90069 -0.001514 0.000000 -0.009521 6.65684 0.00000 0.48094 0.001514 0.000000 0.009521 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6629997757 eV energy without entropy= -688.6629997757 energy(sigma->0) = -688.66299978 d Force = 0.1420498E-02[ 0.213E-04, 0.282E-02] d Energy = 0.1372545E-02 0.480E-04 d Force = 0.1210444E+00[ 0.122E+00, 0.120E+00] d Ewald =-0.2859620E+00 0.407E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8104631E-02 (-0.2950544E+00) number of electron 560.0000056 magnetization augmentation part 35.1582177 magnetization free energy = -0.676620701326E+03 energy without entropy= -0.676620701326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4766355E-02 (-0.6773648E-02) number of electron 560.0000057 magnetization augmentation part 35.1514362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9122 0.9122 free energy = -0.676625467681E+03 energy without entropy= -0.676625467681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5991831E-03 (-0.1898729E-03) number of electron 560.0000057 magnetization augmentation part 35.1496059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3746 1.0575 1.6917 free energy = -0.676624868498E+03 energy without entropy= -0.676624868498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2221643E-03 (-0.1280668E-03) number of electron 560.0000057 magnetization augmentation part 35.1502325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3900 2.2322 0.9690 0.9690 free energy = -0.676624646334E+03 energy without entropy= -0.676624646334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 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----------------------------------------------------------------------------------------------- -.305E-10 -.900E-10 -.208E-10 -.201E-12 0.528E-12 0.355E-12 0.400E-13 -.204E-13 -.160E-13 0.292E-11 -.231E-10 -.403E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24728 0.00000 3.94280 -0.030931 0.000000 -0.006699 5.42224 0.00000 5.44087 0.030931 -0.000000 0.006699 2.98234 0.00000 8.84709 -0.007777 0.000000 -0.001228 15.68717 0.00000 0.53658 0.007777 -0.000000 0.001228 22.57615 5.08758 7.92476 0.018097 0.011077 -0.035644 15.61606 5.08758 1.35257 -0.018097 0.011077 0.035644 5.85471 3.19284 1.40574 -0.018097 -0.011077 0.035644 12.81481 3.19284 7.97793 0.018097 -0.011077 -0.035644 9.33476 0.00000 4.69184 0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.45408 4.14021 4.71842 0.000000 0.000000 -0.000000 14.21543 4.14021 4.66525 0.000000 0.000000 -0.000000 19.30296 4.11895 2.25958 0.038618 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0.003480 -0.003939 -0.011924 12.90497 0.00000 7.56906 0.013622 0.000000 0.019428 5.76454 0.00000 1.81461 -0.013622 0.000000 -0.019428 12.01080 0.00000 8.90280 0.006869 0.000000 -0.021876 6.65872 0.00000 0.48088 -0.006869 -0.000000 0.021876 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6748169380 eV energy without entropy= -688.6748169380 energy(sigma->0) = -688.67481694 d Force = 0.1185895E-01[ 0.104E-01, 0.133E-01] d Energy = 0.1181716E-01 0.418E-04 d Force = 0.3179293E+01[ 0.321E+01, 0.315E+01] d Ewald = 0.1776996E+01 0.140E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011817 1 .order -0.011687 -0.013233 -0.010141 (g-gl).g = 0.538E-01 g.g = 0.464E-01 gl.gl = 0.485E-01 g(Force) = 0.460E-01 g(Stress)= 0.443E-03 ortho =-0.438E-03 gamma = 1.10938 trial = 0.28819 opt step = 1.15275 (harmonic = 1.23320) maximal distance =0.03312786 next E = -688.691313 (d E = -0.02831) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1888376E-01 (-0.2651316E+01) number of electron 560.0000052 magnetization augmentation part 35.1599264 magnetization free energy = -0.676605762574E+03 energy without entropy= -0.676605762574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4331362E-01 (-0.6070244E-01) number of electron 560.0000053 magnetization augmentation part 35.1408623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8975 0.8975 free energy = -0.676649076191E+03 energy without entropy= -0.676649076191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.5352342E-02 (-0.1680352E-02) number of electron 560.0000053 magnetization augmentation part 35.1330243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3699 1.0825 1.6573 free energy = -0.676643723849E+03 energy without entropy= -0.676643723849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2054976E-02 (-0.1128167E-02) number of electron 560.0000052 magnetization augmentation part 35.1343466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4008 2.2394 0.9815 0.9815 free energy = -0.676641668873E+03 energy without entropy= -0.676641668873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1693272E-03 (-0.1760066E-03) number of electron 560.0000053 magnetization augmentation part 35.1348946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 2.4990 1.0661 1.0661 0.8421 free energy = -0.676641499546E+03 energy without entropy= -0.676641499546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3289835E-04 (-0.5724705E-04) number of electron 560.0000053 magnetization augmentation part 35.1348946 magnetization free energy = -0.676641532444E+03 energy without entropy= -0.676641532444E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3922 2 -35.3922 3 -35.1446 4 -35.1446 5 -35.0894 6 -35.0894 7 -35.0894 8 -35.0894 9 -39.2268 10 -39.6735 11 -39.0614 12 -39.0614 13 -38.9603 14 -38.9603 15 -38.9603 16 -38.9603 17 -95.0357 18 -95.0357 19 -95.0357 20 -95.0357 21 -94.8628 22 -94.8628 23 -94.8628 24 -94.8628 25 -93.8918 26 -93.8918 27 -93.5244 28 -93.5244 29 -93.3009 30 -93.3009 31 -93.3009 32 -93.3009 33 -74.4291 34 -74.4291 35 -74.4291 36 -74.4291 37 -74.4981 38 -74.4981 39 -74.4981 40 -74.4981 41 -74.5577 42 -74.5577 43 -74.5577 44 -74.5577 45 -74.6385 46 -74.6384 47 -74.6385 48 -74.6384 49 -74.5558 50 -74.5558 51 -74.5558 52 -74.5558 53 -74.5362 54 -74.5362 55 -74.5362 56 -74.5362 57 -74.5864 58 -74.5864 59 -74.5864 60 -74.5864 61 -74.1646 62 -74.1646 63 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25068 0.00000 3.94132 -0.038375 -0.000000 -0.006485 5.41993 0.00000 5.44850 0.038375 0.000000 0.006485 2.97688 0.00000 8.85975 -0.014809 0.000000 -0.006192 15.69374 0.00000 0.53006 0.014809 -0.000000 0.006192 22.58457 5.08340 7.92219 0.013091 0.006175 -0.025595 15.61560 5.08340 1.34984 -0.013091 0.006175 0.025595 5.85082 3.18418 1.40873 -0.013091 -0.006175 0.025595 12.81979 3.18418 7.98108 0.013091 -0.006175 -0.025595 9.33531 0.00000 4.69491 -0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.45292 4.13379 4.72436 -0.000000 0.000000 -0.000000 14.21770 4.13379 4.66546 -0.000000 0.000000 -0.000000 19.31319 4.11181 2.25387 0.006422 0.092192 -0.044333 18.88698 4.11181 7.01816 -0.006422 0.092192 0.044333 9.12220 4.15577 7.07705 -0.006422 -0.092192 0.044333 9.54841 4.15577 2.31276 0.006422 -0.092192 -0.044333 20.99576 5.51335 4.79645 0.073964 0.016466 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0.000000 0.061443 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6909906409 eV energy without entropy= -688.6909906409 energy(sigma->0) = -688.69099064 d Force = 0.1775393E-01[ 0.421E-02, 0.313E-01] d Energy = 0.1617370E-01 0.158E-02 d Force = 0.9822981E+01[ 0.101E+02, 0.958E+01] d Ewald = 0.5718129E+01 0.410E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.5854205E-02 (-0.2318567E+00) number of electron 560.0000050 magnetization augmentation part 35.1382251 magnetization free energy = -0.676647353750E+03 energy without entropy= -0.676647353750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4281458E-02 (-0.5386157E-02) number of electron 560.0000050 magnetization augmentation part 35.1380685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9841 0.9841 free energy = -0.676651635209E+03 energy without entropy= -0.676651635209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.4822311E-03 (-0.1279079E-03) number of electron 560.0000050 magnetization augmentation part 35.1389199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4589 0.9959 1.9220 free energy = -0.676651152978E+03 energy without entropy= -0.676651152978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1467933E-03 (-0.8707126E-04) number of electron 560.0000050 magnetization augmentation part 35.1395678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3931 2.2445 0.9674 0.9674 free energy = -0.676651006184E+03 energy without entropy= -0.676651006184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.9501891E-06 (-0.1211771E-04) number of electron 560.0000050 magnetization augmentation part 35.1395678 magnetization free energy = -0.676651005234E+03 energy without entropy= -0.676651005234E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-75.2766 86 -75.2766 87 -39.1211 88 -39.1211 89 -39.8186 90 -39.8186 91 -38.2621 92 -38.2621 93 -39.6120 94 -39.6120 95 -38.4234 96 -38.4234 97 -38.4234 98 -38.4234 99 -38.9706 100 -38.9707 101 -38.9706 102 -38.9707 103 -38.1323 104 -38.1324 105 -38.1323 106 -38.1324 107 -38.7015 108 -38.7014 109 -38.7015 110 -38.7014 111 -38.8652 112 -38.8652 113 -38.8652 114 -38.8652 115 -38.8978 116 -38.8977 117 -38.8978 118 -38.8977 119 -38.6847 120 -38.6847 121 -38.6847 122 -38.6847 123 -38.3250 124 -38.3249 125 -38.3250 126 -38.3249 127 -38.7371 128 -38.7371 129 -38.9158 130 -38.9158 E-fermi : -0.3178 XC(G=0): -8.5142 alpha+bet : -7.6791 Fermi energy: -0.3178159700 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1184 2.00000 2 -28.1184 2.00000 3 -27.8830 2.00000 4 -27.8830 2.00000 5 -27.8177 2.00000 6 -27.8176 2.00000 7 -27.8106 2.00000 8 -27.8106 2.00000 9 -23.4138 2.00000 10 -23.4036 2.00000 11 -23.3476 2.00000 12 -23.3443 2.00000 13 -23.2959 2.00000 14 -23.2890 2.00000 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-0.039162 -0.014586 21.45340 2.75155 0.01785 0.066968 -0.039162 0.014586 11.68916 5.51251 0.07810 0.066968 0.039162 0.014586 6.97912 5.51251 9.31326 -0.066968 0.039162 -0.014586 3.84126 0.00000 2.58922 0.032459 0.000000 -0.012910 14.82702 0.00000 6.80214 -0.032459 0.000000 0.012910 2.09352 0.00000 5.82883 0.006416 0.000000 -0.038831 16.57477 0.00000 3.56254 -0.006416 0.000000 0.038831 22.88799 6.46566 1.19958 0.053199 -0.007960 -0.032853 15.30877 6.46566 8.07129 -0.053199 -0.007960 0.032853 5.54453 1.79839 8.13154 -0.053199 0.007960 0.032853 13.12376 1.79839 1.25983 0.053199 0.007960 -0.032853 20.13409 3.80094 8.59580 -0.034119 0.076077 -0.072437 18.06267 3.80094 0.67507 0.034119 0.076077 0.072437 8.29843 4.46311 0.73532 0.034119 -0.076077 0.072437 10.36985 4.46311 8.65605 -0.034119 -0.076077 -0.072437 20.57676 4.46234 3.84599 0.055010 0.069921 0.087027 17.62000 4.46234 5.42487 -0.055010 0.069921 -0.087027 7.85577 3.80171 5.48512 -0.055010 -0.069921 -0.087027 10.81252 3.80171 3.90625 0.055010 -0.069921 0.087027 20.43119 5.23217 6.14526 0.067803 0.012028 -0.135421 17.76557 5.23217 3.12561 -0.067803 0.012028 0.135421 8.00134 3.03188 3.18586 -0.067803 -0.012028 0.135421 10.66695 3.03188 6.20551 0.067803 -0.012028 -0.135421 20.56088 6.86305 4.32520 0.025837 -0.173338 0.033844 17.63588 6.86305 4.94567 -0.025837 -0.173338 -0.033844 7.87164 1.40100 5.00592 -0.025837 0.173338 -0.033844 10.79664 1.40100 4.38545 0.025837 0.173338 0.033844 20.07780 1.41310 9.08931 -0.014525 -0.018819 -0.018561 18.11896 1.41310 0.18156 0.014525 -0.018819 0.018561 8.35472 6.85096 0.24181 0.014525 0.018819 0.018561 10.31356 6.85096 9.14956 -0.014525 0.018819 -0.018561 20.92727 3.05810 1.38729 0.017219 -0.021011 0.080684 17.26949 3.05810 7.88358 -0.017219 -0.021011 -0.080684 7.50525 5.20596 7.94383 -0.017219 0.021011 -0.080684 11.16303 5.20596 1.44754 0.017219 0.021011 0.080684 22.48907 5.55561 4.89289 -0.219746 -0.049569 -0.002384 15.70770 5.55561 4.37797 0.219746 -0.049569 0.002384 5.94346 2.70844 4.43822 0.219746 0.049569 0.002384 12.72483 2.70844 4.95314 -0.219746 0.049569 -0.002384 3.39646 2.70184 0.15613 0.006025 0.032334 0.001569 15.27182 2.70184 9.23523 -0.006025 0.032334 -0.001569 25.03606 5.56221 9.17498 -0.006025 -0.032334 -0.001569 13.16070 5.56221 0.09588 0.006025 -0.032334 0.001569 0.66759 0.00000 2.19877 0.133637 -0.000000 -0.089640 18.00070 0.00000 7.19260 -0.133637 0.000000 0.089640 9.65044 0.00000 6.76177 0.176268 -0.000000 0.162794 9.01785 0.00000 2.62960 -0.176268 0.000000 -0.162794 3.56648 2.89603 6.17366 -0.036721 0.085521 -0.052970 15.10181 2.89603 3.21770 0.036721 0.085521 0.052970 24.86605 5.36802 3.15745 0.036721 -0.085521 0.052970 13.33072 5.36802 6.11341 -0.036721 -0.085521 -0.052970 19.88627 5.92976 1.46246 0.051271 -0.025883 0.030230 18.31049 5.92976 7.80841 -0.051271 -0.025883 -0.030230 8.54625 2.33429 7.86866 -0.051271 0.025883 -0.030230 10.12203 2.33429 1.52271 0.051271 0.025883 0.030230 19.30797 2.25295 6.24784 0.072061 0.044045 -0.074295 18.88880 2.25295 3.02303 -0.072061 0.044045 0.074295 9.12456 6.01111 3.08328 -0.072061 -0.044045 0.074295 9.54373 6.01111 6.30809 0.072061 -0.044045 -0.074295 3.53674 3.06303 3.23402 -0.073070 0.021906 -0.040066 15.13155 3.06303 6.15734 0.073070 0.021906 0.040066 24.89579 5.20103 6.09709 0.073070 -0.021906 0.040066 13.30098 5.20103 3.17377 -0.073070 -0.021906 -0.040066 11.98019 0.00000 7.92846 0.034100 0.000000 0.004164 6.68809 0.00000 1.46290 -0.034100 0.000000 -0.004164 1.66048 0.00000 2.25870 -0.039254 0.000000 -0.056627 17.00781 0.00000 7.13266 0.039254 -0.000000 0.056627 0.37394 0.00000 3.13165 0.070715 0.000000 0.018977 18.29434 0.00000 6.25972 -0.070715 0.000000 -0.018977 10.57128 0.00000 7.18616 -0.047203 0.000000 -0.172333 8.09700 0.00000 2.20521 0.047203 0.000000 0.172333 9.03905 0.00000 7.51966 0.022900 -0.000000 -0.031448 9.62924 0.00000 1.87171 -0.022900 0.000000 0.031448 4.21284 2.54472 6.85402 0.071286 -0.050299 0.060317 14.45545 2.54472 2.53734 -0.071286 -0.050299 -0.060317 24.21969 5.71933 2.47709 -0.071286 0.050299 -0.060317 13.97708 5.71933 6.79377 0.071286 0.050299 0.060317 3.00843 2.12878 5.91802 -0.018021 -0.071024 -0.012108 15.65986 2.12878 3.47334 0.018021 -0.071024 0.012108 25.42410 6.13527 3.41309 0.018021 0.071024 0.012108 12.77266 6.13527 5.85777 -0.018021 0.071024 -0.012108 20.86184 6.02253 1.29719 -0.003154 -0.036029 -0.015650 17.33492 6.02253 7.97367 0.003154 -0.036029 0.015650 7.57068 2.24153 8.03392 0.003154 0.036029 0.015650 11.09760 2.24153 1.35744 -0.003154 0.036029 -0.015650 19.70939 6.49129 2.24628 0.011487 -0.009603 0.009254 18.48738 6.49129 7.02459 -0.011487 -0.009603 -0.009254 8.72314 1.77277 7.08484 -0.011487 0.009603 -0.009254 9.94515 1.77277 2.30653 0.011487 0.009603 0.009254 20.17125 1.84774 6.02164 -0.032676 -0.025016 -0.016257 18.02551 1.84774 3.24923 0.032676 -0.025016 0.016257 8.26127 6.41631 3.30948 0.032676 0.025016 0.016257 10.40701 6.41631 6.08189 -0.032676 0.025016 -0.016257 18.91253 1.66602 6.92817 0.058620 -0.010414 -0.004625 19.28423 1.66602 2.34270 -0.058620 -0.010414 0.004625 9.51999 6.59803 2.40295 -0.058620 0.010414 0.004625 9.14829 6.59803 6.98842 0.058620 0.010414 -0.004625 3.67723 2.08886 3.16253 -0.031377 0.020402 -0.030769 14.99106 2.08886 6.22883 0.031377 0.020402 0.030769 24.75530 6.17520 6.16858 0.031377 -0.020402 0.030769 13.44147 6.17520 3.10228 -0.031377 -0.020402 -0.030769 22.22763 3.23829 2.61013 0.092682 -0.020405 0.041807 15.96914 3.23829 6.66074 -0.092682 -0.020405 -0.041807 6.20490 5.02577 6.72099 -0.092682 0.020405 -0.041807 12.46339 5.02577 2.67038 0.092682 0.020405 0.041807 12.91038 0.00000 7.57709 -0.071745 0.000000 0.076481 5.75791 0.00000 1.81428 0.071745 -0.000000 -0.076481 12.00358 0.00000 8.91024 0.038321 0.000000 -0.053487 6.66470 0.00000 0.48113 -0.038321 -0.000000 0.053487 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7028061490 eV energy without entropy= -688.7028061490 energy(sigma->0) = -688.70280615 d Force = 0.1205235E-01[ 0.106E-01, 0.135E-01] d Energy = 0.1181551E-01 0.237E-03 d Force =-0.1013565E+01[-0.100E+01,-0.102E+01] d Ewald =-0.8882497E+00-0.125E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011816 1 .order -0.011650 -0.013108 -0.010192 (g-gl).g = 0.851E-01 g.g = 0.101E+00 gl.gl = 0.464E-01 g(Force) = 0.964E-01 g(Stress)= 0.436E-02 ortho = 0.888E-03 gamma = 1.83385 trial = 0.12807 opt step = 0.51229 (harmonic = 0.57559) maximal distance =0.02836394 next E = -688.720447 (d E = -0.02946) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2118561E-01 (-0.2077639E+01) number of electron 560.0000033 magnetization augmentation part 35.1469479 magnetization free energy = -0.676629820571E+03 energy without entropy= -0.676629820571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3779424E-01 (-0.4788089E-01) number of electron 560.0000033 magnetization augmentation part 35.1471682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9869 0.9869 free energy = -0.676667614808E+03 energy without entropy= -0.676667614808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.4460883E-02 (-0.1118995E-02) number of electron 560.0000033 magnetization augmentation part 35.1478800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4441 0.9920 1.8963 free energy = -0.676663153925E+03 energy without entropy= -0.676663153925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1334607E-02 (-0.7963416E-03) number of electron 560.0000033 magnetization augmentation part 35.1490476 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3883 2.2096 0.9776 0.9776 free energy = -0.676661819318E+03 energy without entropy= -0.676661819318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1633338E-04 (-0.1186334E-03) number of electron 560.0000033 magnetization augmentation part 35.1474675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3571 2.3434 1.1124 1.1124 0.8603 free energy = -0.676661802985E+03 energy without entropy= -0.676661802985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.8893112E-05 (-0.3638182E-04) number of electron 560.0000033 magnetization augmentation part 35.1474675 magnetization free energy = -0.676661811878E+03 energy without entropy= -0.676661811878E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4147 2 -35.4147 3 -35.1623 4 -35.1623 5 -35.0837 6 -35.0837 7 -35.0837 8 -35.0837 9 -39.2427 10 -39.6908 11 -39.0731 12 -39.0731 13 -38.9404 14 -38.9404 15 -38.9404 16 -38.9404 17 -95.0237 18 -95.0237 19 -95.0237 20 -95.0237 21 -94.8643 22 -94.8643 23 -94.8643 24 -94.8643 25 -93.9142 26 -93.9142 27 -93.5347 28 -93.5347 29 -93.3097 30 -93.3097 31 -93.3097 32 -93.3097 33 -74.3743 34 -74.3743 35 -74.3743 36 -74.3743 37 -74.4893 38 -74.4893 39 -74.4893 40 -74.4893 41 -74.5175 42 -74.5175 43 -74.5175 44 -74.5175 45 -74.6426 46 -74.6426 47 -74.6426 48 -74.6426 49 -74.5718 50 -74.5718 51 -74.5718 52 -74.5718 53 -74.5453 54 -74.5452 55 -74.5453 56 -74.5452 57 -74.6075 58 -74.6075 59 -74.6075 60 -74.6075 61 -74.1893 62 -74.1893 63 -74.1893 64 -74.1893 65 -75.9723 66 -75.9723 67 -75.4333 68 -75.4333 69 -75.2931 70 -75.2931 71 -75.2931 72 -75.2931 73 -74.8311 74 -74.8311 75 -74.8311 76 -74.8311 77 -75.1787 78 -75.1787 79 -75.1787 80 -75.1787 81 -75.1115 82 -75.1115 83 -75.1115 84 -75.1115 85 -75.2713 86 -75.2713 87 -39.1476 88 -39.1476 89 -39.7711 90 -39.7711 91 -38.2880 92 -38.2880 93 -39.6157 94 -39.6157 95 -38.3919 96 -38.3919 97 -38.3919 98 -38.3919 99 -38.9837 100 -38.9838 101 -38.9837 102 -38.9838 103 -38.1260 104 -38.1260 105 -38.1260 106 -38.1260 107 -38.7103 108 -38.7101 109 -38.7103 110 -38.7101 111 -38.8554 112 -38.8555 113 -38.8554 114 -38.8555 115 -38.8707 116 -38.8707 117 -38.8707 118 -38.8707 119 -38.6966 120 -38.6966 121 -38.6966 122 -38.6966 123 -38.3596 124 -38.3595 125 -38.3596 126 -38.3595 127 -38.7400 128 -38.7400 129 -38.9246 130 -38.9246 E-fermi : -0.3307 XC(G=0): -8.5143 alpha+bet : -7.6802 Fermi energy: -0.3307154542 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1341 2.00000 2 -28.1341 2.00000 3 -27.8959 2.00000 4 -27.8958 2.00000 5 -27.8135 2.00000 6 -27.8135 2.00000 7 -27.8065 2.00000 8 -27.8064 2.00000 9 -23.4307 2.00000 10 -23.4207 2.00000 11 -23.3655 2.00000 12 -23.3625 2.00000 13 -23.2878 2.00000 14 -23.2809 2.00000 15 -23.2260 2.00000 16 -23.2205 2.00000 17 -20.6966 2.00000 18 -20.6883 2.00000 19 -20.3466 2.00000 20 -20.3309 2.00000 21 -19.9966 2.00000 22 -19.9934 2.00000 23 -19.9388 2.00000 24 -19.9215 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4.32461 -0.028656 -0.070384 -0.019969 17.63239 6.84755 4.94276 0.028656 -0.070384 0.019969 7.86977 1.40591 5.00708 0.028656 0.070384 0.019969 10.79153 1.40591 4.38893 -0.028656 0.070384 -0.019969 20.06770 1.41421 9.09394 0.002540 -0.021920 -0.006964 18.11884 1.41421 0.17344 -0.002540 -0.021920 0.006964 8.35622 6.83925 0.23776 -0.002540 0.021920 0.006964 10.30508 6.83925 9.15826 0.002540 0.021920 -0.006964 20.92382 3.06299 1.37728 0.026385 -0.049142 0.090869 17.26271 3.06299 7.89009 -0.026385 -0.049142 -0.090869 7.50009 5.19047 7.95441 -0.026385 0.049142 -0.090869 11.16121 5.19047 1.44160 0.026385 0.049142 0.090869 22.47871 5.54705 4.89337 -0.006225 -0.065119 -0.009454 15.70782 5.54705 4.37401 0.006225 -0.065119 0.009454 5.94520 2.70642 4.43833 0.006225 0.065119 0.009454 12.71610 2.70642 4.95768 -0.006225 0.065119 -0.009454 3.39342 2.70331 0.15318 0.110228 0.005350 0.019587 15.26788 2.70331 9.24283 -0.110228 0.005350 -0.019587 25.03050 5.55015 9.17852 -0.110228 -0.005350 -0.019587 13.15603 5.55015 0.08886 0.110228 -0.005350 0.019587 0.67690 0.00000 2.20240 -0.038700 -0.000000 -0.032086 17.98440 0.00000 7.19362 0.038700 -0.000000 0.032086 9.65897 0.00000 6.76576 0.048156 -0.000000 -0.055672 9.00233 0.00000 2.63026 -0.048156 -0.000000 0.055672 3.56145 2.89459 6.17416 0.081031 0.056077 0.072396 15.09985 2.89459 3.22185 -0.081031 0.056077 -0.072396 24.86247 5.35887 3.15753 -0.081031 -0.056077 -0.072396 13.32407 5.35887 6.10985 0.081031 -0.056077 0.072396 19.88563 5.92609 1.46017 0.106389 -0.019089 0.029088 18.30091 5.92609 7.80721 -0.106389 -0.019089 -0.029088 8.53829 2.32737 7.87152 -0.106389 0.019089 -0.029088 10.12301 2.32737 1.52449 0.106389 0.019089 0.029088 19.30536 2.24350 6.25083 0.023704 0.026789 -0.021507 18.88117 2.24350 3.01655 -0.023704 0.026789 0.021507 9.11856 6.00996 3.08087 -0.023704 -0.026789 0.021507 9.54274 6.00996 6.31515 0.023704 -0.026789 -0.021507 3.53539 3.05489 3.23753 -0.001177 0.034818 0.000805 15.12590 3.05489 6.15849 0.001177 0.034818 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0.055907 0.108108 0.044562 12.76400 6.12526 5.86072 -0.055907 0.108108 -0.044562 20.86135 6.01499 1.28902 -0.030824 -0.046187 -0.022906 17.32518 6.01499 7.97836 0.030824 -0.046187 0.022906 7.56257 2.23848 8.04268 0.030824 0.046187 0.022906 11.09873 2.23848 1.35334 -0.030824 0.046187 -0.022906 19.72191 6.48117 2.25086 -0.003676 0.008836 0.027067 18.46463 6.48117 7.01652 0.003676 0.008836 -0.027067 8.70201 1.77229 7.08083 0.003676 -0.008836 -0.027067 9.95929 1.77229 2.31518 -0.003676 -0.008836 0.027067 20.16609 1.84265 6.00846 -0.029283 -0.023392 -0.009190 18.02044 1.84265 3.25892 0.029283 -0.023392 0.009190 8.25782 6.41081 3.32324 0.029283 0.023392 0.009190 10.40348 6.41081 6.07278 -0.029283 0.023392 -0.009190 18.92439 1.65411 6.93921 0.087144 0.033374 -0.058391 19.26214 1.65411 2.32817 -0.087144 0.033374 0.058391 9.49953 6.59935 2.39249 -0.087144 -0.033374 0.058391 9.16177 6.59935 7.00353 0.087144 -0.033374 -0.058391 3.67781 2.08146 3.16445 -0.034779 0.006196 -0.030253 14.98348 2.08146 6.23156 0.034779 0.006196 0.030253 24.74610 6.17200 6.16725 0.034779 -0.006196 0.030253 13.44043 6.17200 3.10013 -0.034779 -0.006196 -0.030253 22.22655 3.23122 2.60444 0.019210 -0.006306 0.004245 15.95998 3.23122 6.66294 -0.019210 -0.006306 -0.004245 6.19736 5.02224 6.72726 -0.019210 0.006306 -0.004245 12.46393 5.02224 2.66876 0.019210 0.006306 0.004245 12.90842 0.00000 7.58299 -0.043921 -0.000000 0.083111 5.75288 0.00000 1.81302 0.043921 -0.000000 -0.083111 11.99557 0.00000 8.91357 0.057745 -0.000000 -0.033545 6.66572 0.00000 0.48245 -0.057745 -0.000000 0.033545 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7206082063 eV energy without entropy= -688.7206082063 energy(sigma->0) = -688.72060821 d Force = 0.1963823E-01[ 0.741E-02, 0.319E-01] d Energy = 0.1780206E-01 0.184E-02 d Force =-0.2926314E+01[-0.283E+01,-0.303E+01] d Ewald =-0.2488730E+01-0.438E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3259502E-02 (-0.1767966E+00) number of electron 560.0000030 magnetization augmentation part 35.1465282 magnetization free energy = -0.676665062487E+03 energy without entropy= -0.676665062487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3790792E-02 (-0.4725624E-02) number of electron 560.0000030 magnetization augmentation part 35.1498783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0530 1.0530 free energy = -0.676668853279E+03 energy without entropy= -0.676668853279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3755855E-03 (-0.1261671E-03) number of electron 560.0000030 magnetization augmentation part 35.1527923 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4577 1.1150 1.8004 free energy = -0.676668477693E+03 energy without entropy= -0.676668477693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.7804961E-04 (-0.7197290E-04) number of electron 560.0000030 magnetization augmentation part 35.1527923 magnetization free energy = -0.676668399643E+03 energy without entropy= -0.676668399643E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4153 2 -35.4153 3 -35.1608 4 -35.1608 5 -35.0812 6 -35.0812 7 -35.0812 8 -35.0812 9 -39.2420 10 -39.6889 11 -39.0638 12 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-38.3863 96 -38.3863 97 -38.3863 98 -38.3863 99 -38.9568 100 -38.9569 101 -38.9568 102 -38.9569 103 -38.1426 104 -38.1426 105 -38.1426 106 -38.1426 107 -38.7159 108 -38.7158 109 -38.7159 110 -38.7158 111 -38.8583 112 -38.8584 113 -38.8583 114 -38.8584 115 -38.8710 116 -38.8711 117 -38.8710 118 -38.8711 119 -38.6932 120 -38.6932 121 -38.6932 122 -38.6932 123 -38.3651 124 -38.3650 125 -38.3651 126 -38.3650 127 -38.7504 128 -38.7504 129 -38.9337 130 -38.9337 E-fermi : -0.3306 XC(G=0): -8.5147 alpha+bet : -7.6816 Fermi energy: -0.3305852803 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1345 2.00000 2 -28.1345 2.00000 3 -27.8944 2.00000 4 -27.8944 2.00000 5 -27.8111 2.00000 6 -27.8110 2.00000 7 -27.8041 2.00000 8 -27.8040 2.00000 9 -23.4472 2.00000 10 -23.4374 2.00000 11 -23.3819 2.00000 12 -23.3788 2.00000 13 -23.2847 2.00000 14 -23.2778 2.00000 15 -23.2224 2.00000 16 -23.2169 2.00000 17 -20.6888 2.00000 18 -20.6804 2.00000 19 -20.3442 2.00000 20 -20.3288 2.00000 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71 -11.6485 2.00000 72 -11.6484 2.00000 73 -11.6363 2.00000 74 -11.6341 2.00000 75 -11.6074 2.00000 76 -11.6074 2.00000 77 -11.4291 2.00000 78 -11.4246 2.00000 79 -11.4069 2.00000 80 -11.4058 2.00000 81 -11.3966 2.00000 82 -11.3938 2.00000 83 -11.3884 2.00000 84 -11.3825 2.00000 85 -11.3513 2.00000 86 -11.3501 2.00000 87 -11.3177 2.00000 88 -11.3155 2.00000 89 -11.3057 2.00000 90 -11.3055 2.00000 91 -11.3020 2.00000 92 -11.2974 2.00000 93 -11.2850 2.00000 94 -11.2840 2.00000 95 -9.5773 2.00000 96 -9.3952 2.00000 97 -9.3383 2.00000 98 -9.2774 2.00000 99 -9.1527 2.00000 100 -8.9817 2.00000 101 -8.9700 2.00000 102 -8.8406 2.00000 103 -8.5039 2.00000 104 -8.4800 2.00000 105 -8.2389 2.00000 106 -8.2147 2.00000 107 -7.9493 2.00000 108 -7.9297 2.00000 109 -7.9198 2.00000 110 -7.8812 2.00000 111 -7.7815 2.00000 112 -7.7711 2.00000 113 -7.7113 2.00000 114 -7.6968 2.00000 115 -7.6630 2.00000 116 -7.6575 2.00000 117 -7.6331 2.00000 118 -7.6214 2.00000 119 -7.5890 2.00000 120 -7.5527 2.00000 121 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-2.1737 2.00000 222 -2.1202 2.00000 223 -2.0854 2.00000 224 -1.9588 2.00000 225 -1.9333 2.00000 226 -1.9295 2.00000 227 -1.9115 2.00000 228 -1.8905 2.00000 229 -1.7907 2.00000 230 -1.7853 2.00000 231 -1.7667 2.00000 232 -1.7519 2.00000 233 -1.7358 2.00000 234 -1.7170 2.00000 235 -1.6944 2.00000 236 -1.6548 2.00000 237 -1.5969 2.00000 238 -1.5723 2.00000 239 -1.4596 2.00000 240 -1.4424 2.00000 241 -1.4401 2.00000 242 -1.4234 2.00000 243 -1.3473 2.00000 244 -1.3258 2.00000 245 -1.3085 2.00000 246 -1.2487 2.00000 247 -1.2273 2.00000 248 -1.2102 2.00000 249 -1.1837 2.00000 250 -1.1775 2.00000 251 -1.1469 2.00000 252 -1.1232 2.00000 253 -1.1157 2.00000 254 -1.1138 2.00000 255 -1.0922 2.00000 256 -1.0708 2.00000 257 -1.0255 2.00000 258 -1.0249 2.00000 259 -1.0243 2.00000 260 -1.0098 2.00000 261 -0.9983 2.00000 262 -0.9860 2.00000 263 -0.9726 2.00000 264 -0.9624 2.00000 265 -0.9268 2.00000 266 -0.9146 2.00000 267 -0.8931 2.00000 268 -0.8906 2.00000 269 -0.8629 2.00000 270 -0.8571 2.00000 271 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0.015265 15.12535 3.05291 6.15822 -0.025888 0.022211 -0.015265 24.88803 5.19745 6.09310 -0.025888 -0.022211 -0.015265 13.29798 5.19745 3.17295 0.025888 -0.022211 0.015265 11.97861 0.00000 7.93247 -0.020534 -0.000000 -0.004182 6.68204 0.00000 1.46381 0.020534 -0.000000 0.004182 1.67012 0.00000 2.24476 0.059229 -0.000000 -0.033360 16.99053 0.00000 7.15152 -0.059229 -0.000000 0.033360 0.40067 0.00000 3.14208 0.108606 -0.000000 -0.061783 18.25998 0.00000 6.25420 -0.108606 -0.000000 0.061783 10.57789 0.00000 7.18603 0.140889 -0.000000 -0.093110 8.08276 0.00000 2.21025 -0.140889 -0.000000 0.093110 9.05298 0.00000 7.52209 -0.030810 -0.000000 0.048094 9.60767 0.00000 1.87419 0.030810 -0.000000 -0.048094 4.20385 2.54066 6.86160 0.013413 0.008412 -0.017529 14.45680 2.54066 2.53469 -0.013413 0.008412 0.017529 24.21948 5.70969 2.46957 -0.013413 -0.008412 0.017529 13.96653 5.70969 6.79648 0.013413 -0.008412 -0.017529 2.99923 2.12693 5.92562 -0.006642 -0.040561 -0.026225 15.66142 2.12693 3.47066 0.006642 -0.040561 0.026225 25.42410 6.12342 3.40554 0.006642 0.040561 0.026225 12.76191 6.12342 5.86050 -0.006642 0.040561 -0.026225 20.86205 6.01231 1.28698 0.008155 -0.042126 -0.028079 17.32396 6.01231 7.97906 -0.008155 -0.042126 0.028079 7.56128 2.23804 8.04418 -0.008155 0.042126 0.028079 11.09937 2.23804 1.35210 0.008155 0.042126 -0.028079 19.72647 6.47831 2.25266 0.000375 0.009248 0.022494 18.45954 6.47831 7.01339 -0.000375 0.009248 -0.022494 8.69686 1.77204 7.07850 -0.000375 -0.009248 -0.022494 9.96379 1.77204 2.31778 0.000375 -0.009248 0.022494 20.16563 1.84097 6.00431 -0.017909 -0.023566 -0.013964 18.02037 1.84097 3.26173 0.017909 -0.023566 0.013964 8.25769 6.40939 3.32685 0.017909 0.023566 0.013964 10.40295 6.40939 6.06943 -0.017909 0.023566 -0.013964 18.92977 1.65110 6.94111 0.078577 0.032315 -0.053794 19.25624 1.65110 2.32493 -0.078577 0.032315 0.053794 9.49356 6.59925 2.39005 -0.078577 -0.032315 0.053794 9.16709 6.59925 7.00623 0.078577 -0.032315 -0.053794 3.67793 2.07942 3.16425 -0.034022 0.012805 -0.028254 14.98272 2.07942 6.23203 0.034022 0.012805 0.028254 24.74540 6.17093 6.16691 0.034022 -0.012805 0.028254 13.44061 6.17093 3.09914 -0.034022 -0.012805 -0.028254 22.22770 3.22913 2.60317 -0.010435 0.002540 -0.013505 15.95831 3.22913 6.66287 0.010435 0.002540 0.013505 6.19563 5.02123 6.72799 0.010435 -0.002540 0.013505 12.46502 5.02123 2.66829 -0.010435 -0.002540 -0.013505 12.90837 0.00000 7.58456 -0.008007 -0.000000 0.068071 5.75228 0.00000 1.81173 0.008007 -0.000000 -0.068071 11.99484 0.00000 8.91300 0.057292 -0.000000 0.000171 6.66580 0.00000 0.48328 -0.057292 -0.000000 -0.000171 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7309650102 eV energy without entropy= -688.7309650102 energy(sigma->0) = -688.73096501 d Force = 0.1036433E-01[ 0.697E-02, 0.138E-01] d Energy = 0.1035680E-01 0.753E-05 d Force =-0.4415112E+01[-0.443E+01,-0.440E+01] d Ewald =-0.3019057E+01-0.140E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010357 1 .order -0.010054 -0.013360 -0.006748 (g-gl).g = 0.525E-01 g.g = 0.594E-01 gl.gl = 0.101E+00 g(Force) = 0.571E-01 g(Stress)= 0.230E-02 ortho = 0.111E-01 gamma = 0.52132 trial = 0.20491 opt step = 0.41405 (harmonic = 0.41405) maximal distance =0.01425481 next E = -688.734105 (d E = -0.01350) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3167051E-02 (-0.1841587E+00) number of electron 560.0000028 magnetization augmentation part 35.1523715 magnetization free energy = -0.676665310642E+03 energy without entropy= -0.676665310642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3955883E-02 (-0.4993280E-02) number of electron 560.0000028 magnetization augmentation part 35.1555280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0540 1.0540 free energy = -0.676669266525E+03 energy without entropy= -0.676669266525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.4242063E-03 (-0.1340883E-03) number of electron 560.0000028 magnetization augmentation part 35.1583831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4488 1.1061 1.7914 free energy = -0.676668842319E+03 energy without entropy= -0.676668842319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.9035060E-04 (-0.8074847E-04) number of electron 560.0000028 magnetization augmentation part 35.1583831 magnetization free energy = -0.676668751968E+03 energy without entropy= -0.676668751968E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4139 2 -35.4139 3 -35.1577 4 -35.1577 5 -35.0784 6 -35.0784 7 -35.0784 8 -35.0784 9 -39.2420 10 -39.6874 11 -39.0514 12 -39.0514 13 -38.9550 14 -38.9550 15 -38.9550 16 -38.9550 17 -95.0089 18 -95.0089 19 -95.0089 20 -95.0089 21 -94.8692 22 -94.8692 23 -94.8692 24 -94.8692 25 -93.9146 26 -93.9146 27 -93.5435 28 -93.5435 29 -93.3028 30 -93.3028 31 -93.3028 32 -93.3028 33 -74.4157 34 -74.4157 35 -74.4157 36 -74.4157 37 -74.4830 38 -74.4830 39 -74.4830 40 -74.4830 41 -74.5416 42 -74.5416 43 -74.5416 44 -74.5416 45 -74.6379 46 -74.6379 47 -74.6379 48 -74.6379 49 -74.5737 50 -74.5737 51 -74.5737 52 -74.5737 53 -74.5329 54 -74.5329 55 -74.5329 56 -74.5329 57 -74.5728 58 -74.5728 59 -74.5728 60 -74.5728 61 -74.1688 62 -74.1689 63 -74.1688 64 -74.1689 65 -75.9526 66 -75.9526 67 -75.4217 68 -75.4217 69 -75.2778 70 -75.2778 71 -75.2778 72 -75.2778 73 -74.8536 74 -74.8536 75 -74.8536 76 -74.8536 77 -75.1810 78 -75.1810 79 -75.1810 80 -75.1810 81 -75.1013 82 -75.1013 83 -75.1013 84 -75.1013 85 -75.2717 86 -75.2717 87 -39.1265 88 -39.1265 89 -39.7609 90 -39.7609 91 -38.3019 92 -38.3019 93 -39.5830 94 -39.5830 95 -38.3800 96 -38.3800 97 -38.3800 98 -38.3800 99 -38.9276 100 -38.9276 101 -38.9276 102 -38.9276 103 -38.1615 104 -38.1615 105 -38.1615 106 -38.1615 107 -38.7236 108 -38.7235 109 -38.7236 110 -38.7235 111 -38.8616 112 -38.8616 113 -38.8616 114 -38.8616 115 -38.8718 116 -38.8719 117 -38.8718 118 -38.8719 119 -38.6862 120 -38.6862 121 -38.6862 122 -38.6862 123 -38.3694 124 -38.3693 125 -38.3694 126 -38.3693 127 -38.7605 128 -38.7605 129 -38.9435 130 -38.9435 E-fermi : -0.3278 XC(G=0): -8.5152 alpha+bet : -7.6830 Fermi energy: -0.3278144998 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1328 2.00000 2 -28.1328 2.00000 3 -27.8913 2.00000 4 -27.8913 2.00000 5 -27.8083 2.00000 6 -27.8083 2.00000 7 -27.8013 2.00000 8 -27.8013 2.00000 9 -23.4652 2.00000 10 -23.4555 2.00000 11 -23.3996 2.00000 12 -23.3966 2.00000 13 -23.2825 2.00000 14 -23.2756 2.00000 15 -23.2197 2.00000 16 -23.2142 2.00000 17 -20.6799 2.00000 18 -20.6715 2.00000 19 -20.3432 2.00000 20 -20.3281 2.00000 21 -19.9748 2.00000 22 -19.9715 2.00000 23 -19.9371 2.00000 24 -19.9226 2.00000 25 -19.8929 2.00000 26 -19.8853 2.00000 27 -19.8433 2.00000 28 -19.8415 2.00000 29 -19.8040 2.00000 30 -19.8019 2.00000 31 -19.7815 2.00000 32 -19.7718 2.00000 33 -19.7357 2.00000 34 -19.7294 2.00000 35 -19.6412 2.00000 36 -19.6356 2.00000 37 -19.5205 2.00000 38 -19.5158 2.00000 39 -19.3110 2.00000 40 -19.2739 2.00000 41 -19.2388 2.00000 42 -19.2285 2.00000 43 -19.2095 2.00000 44 -19.2001 2.00000 45 -19.1999 2.00000 46 -19.1847 2.00000 47 -19.1798 2.00000 48 -19.1381 2.00000 49 -19.1289 2.00000 50 -19.1176 2.00000 51 -19.1083 2.00000 52 -19.0901 2.00000 53 -19.0798 2.00000 54 -19.0668 2.00000 55 -19.0434 2.00000 56 -19.0172 2.00000 57 -19.0096 2.00000 58 -19.0076 2.00000 59 -18.9608 2.00000 60 -18.9457 2.00000 61 -18.9017 2.00000 62 -18.8881 2.00000 63 -13.5448 2.00000 64 -13.5440 2.00000 65 -13.0738 2.00000 66 -13.0738 2.00000 67 -13.0287 2.00000 68 -13.0268 2.00000 69 -12.9033 2.00000 70 -12.9024 2.00000 71 -11.6467 2.00000 72 -11.6466 2.00000 73 -11.6340 2.00000 74 -11.6317 2.00000 75 -11.6060 2.00000 76 -11.6060 2.00000 77 -11.4265 2.00000 78 -11.4220 2.00000 79 -11.4038 2.00000 80 -11.4028 2.00000 81 -11.3934 2.00000 82 -11.3905 2.00000 83 -11.3852 2.00000 84 -11.3791 2.00000 85 -11.3485 2.00000 86 -11.3475 2.00000 87 -11.3153 2.00000 88 -11.3134 2.00000 89 -11.3033 2.00000 90 -11.3030 2.00000 91 -11.2994 2.00000 92 -11.2946 2.00000 93 -11.2823 2.00000 94 -11.2812 2.00000 95 -9.5716 2.00000 96 -9.3897 2.00000 97 -9.3303 2.00000 98 -9.2753 2.00000 99 -9.1466 2.00000 100 -8.9806 2.00000 101 -8.9688 2.00000 102 -8.8381 2.00000 103 -8.4957 2.00000 104 -8.4715 2.00000 105 -8.2427 2.00000 106 -8.2185 2.00000 107 -7.9431 2.00000 108 -7.9363 2.00000 109 -7.9269 2.00000 110 -7.8752 2.00000 111 -7.7759 2.00000 112 -7.7639 2.00000 113 -7.6991 2.00000 114 -7.6890 2.00000 115 -7.6533 2.00000 116 -7.6522 2.00000 117 -7.6258 2.00000 118 -7.6139 2.00000 119 -7.5841 2.00000 120 -7.5502 2.00000 121 -7.4567 2.00000 122 -7.4063 2.00000 123 -7.3920 2.00000 124 -7.2739 2.00000 125 -7.1739 2.00000 126 -7.1136 2.00000 127 -7.0720 2.00000 128 -7.0331 2.00000 129 -6.9058 2.00000 130 -6.8425 2.00000 131 -6.7109 2.00000 132 -6.7065 2.00000 133 -6.7052 2.00000 134 -6.6718 2.00000 135 -6.6629 2.00000 136 -6.5832 2.00000 137 -6.5295 2.00000 138 -6.4550 2.00000 139 -6.4053 2.00000 140 -6.3841 2.00000 141 -6.3549 2.00000 142 -6.3444 2.00000 143 -6.2634 2.00000 144 -6.2531 2.00000 145 -6.1237 2.00000 146 -6.1013 2.00000 147 -5.9264 2.00000 148 -5.8737 2.00000 149 -5.6370 2.00000 150 -5.6312 2.00000 151 -5.5197 2.00000 152 -5.4479 2.00000 153 -5.4412 2.00000 154 -5.4230 2.00000 155 -5.0923 2.00000 156 -5.0288 2.00000 157 -5.0105 2.00000 158 -4.8133 2.00000 159 -4.7884 2.00000 160 -4.7465 2.00000 161 -4.7076 2.00000 162 -4.5969 2.00000 163 -4.5737 2.00000 164 -4.4586 2.00000 165 -4.4288 2.00000 166 -4.3733 2.00000 167 -4.2387 2.00000 168 -4.2141 2.00000 169 -4.0030 2.00000 170 -3.8957 2.00000 171 -3.7389 2.00000 172 -3.7244 2.00000 173 -3.6303 2.00000 174 -3.6240 2.00000 175 -3.6089 2.00000 176 -3.5982 2.00000 177 -3.5877 2.00000 178 -3.5190 2.00000 179 -3.5165 2.00000 180 -3.4933 2.00000 181 -3.4560 2.00000 182 -3.4157 2.00000 183 -3.3696 2.00000 184 -3.3510 2.00000 185 -3.3400 2.00000 186 -3.3219 2.00000 187 -3.2724 2.00000 188 -3.2286 2.00000 189 -3.2197 2.00000 190 -3.1541 2.00000 191 -3.1353 2.00000 192 -3.1341 2.00000 193 -3.1249 2.00000 194 -3.1090 2.00000 195 -3.0729 2.00000 196 -3.0057 2.00000 197 -2.9950 2.00000 198 -2.9608 2.00000 199 -2.9399 2.00000 200 -2.9261 2.00000 201 -2.8800 2.00000 202 -2.7857 2.00000 203 -2.7569 2.00000 204 -2.7535 2.00000 205 -2.7231 2.00000 206 -2.6989 2.00000 207 -2.6736 2.00000 208 -2.6178 2.00000 209 -2.5600 2.00000 210 -2.5370 2.00000 211 -2.5346 2.00000 212 -2.4834 2.00000 213 -2.4357 2.00000 214 -2.4307 2.00000 215 -2.4305 2.00000 216 -2.4248 2.00000 217 -2.4116 2.00000 218 -2.3240 2.00000 219 -2.2085 2.00000 220 -2.1945 2.00000 221 -2.1760 2.00000 222 -2.1250 2.00000 223 -2.0818 2.00000 224 -1.9577 2.00000 225 -1.9287 2.00000 226 -1.9242 2.00000 227 -1.9067 2.00000 228 -1.8925 2.00000 229 -1.7981 2.00000 230 -1.7867 2.00000 231 -1.7649 2.00000 232 -1.7507 2.00000 233 -1.7339 2.00000 234 -1.7164 2.00000 235 -1.6939 2.00000 236 -1.6559 2.00000 237 -1.5956 2.00000 238 -1.5761 2.00000 239 -1.4618 2.00000 240 -1.4426 2.00000 241 -1.4403 2.00000 242 -1.4213 2.00000 243 -1.3451 2.00000 244 -1.3250 2.00000 245 -1.3022 2.00000 246 -1.2449 2.00000 247 -1.2256 2.00000 248 -1.2100 2.00000 249 -1.1793 2.00000 250 -1.1758 2.00000 251 -1.1432 2.00000 252 -1.1186 2.00000 253 -1.1131 2.00000 254 -1.1104 2.00000 255 -1.0949 2.00000 256 -1.0697 2.00000 257 -1.0271 2.00000 258 -1.0271 2.00000 259 -1.0233 2.00000 260 -1.0098 2.00000 261 -0.9935 2.00000 262 -0.9869 2.00000 263 -0.9724 2.00000 264 -0.9638 2.00000 265 -0.9282 2.00000 266 -0.9150 2.00000 267 -0.8936 2.00000 268 -0.8889 2.00000 269 -0.8616 2.00000 270 -0.8580 2.00000 271 -0.8486 2.00000 272 -0.8466 2.00000 273 -0.8178 2.00000 274 -0.8014 2.00000 275 -0.7164 2.00000 276 -0.6871 2.00000 277 -0.6835 2.00000 278 -0.6781 2.00000 279 -0.5936 2.00000 280 -0.5732 2.00000 281 4.3451 0.00000 282 5.3268 0.00000 283 5.5938 0.00000 284 5.9793 0.00000 285 6.1181 0.00000 286 6.2583 0.00000 287 6.3098 0.00000 288 6.4205 0.00000 289 6.4379 0.00000 290 6.5071 0.00000 291 6.8209 0.00000 292 6.8416 0.00000 293 6.8535 0.00000 294 7.0028 0.00000 295 7.0846 0.00000 296 7.1230 0.00000 297 7.1978 0.00000 298 7.2182 0.00000 299 7.3434 0.00000 300 7.4015 0.00000 301 7.4667 0.00000 302 7.4977 0.00000 303 7.5035 0.00000 304 7.5753 0.00000 305 7.6179 0.00000 306 7.6470 0.00000 307 7.6827 0.00000 308 7.7224 0.00000 309 7.7507 0.00000 310 7.7826 0.00000 311 7.8315 0.00000 312 7.8712 0.00000 313 7.8755 0.00000 314 7.9319 0.00000 315 7.9919 0.00000 316 8.0054 0.00000 317 8.0179 0.00000 318 8.0446 0.00000 319 8.0564 0.00000 320 8.0592 0.00000 321 8.0822 0.00000 322 8.1161 0.00000 323 8.2075 0.00000 324 8.2371 0.00000 325 8.2544 0.00000 326 8.2664 0.00000 327 8.2893 0.00000 328 8.3178 0.00000 329 8.3330 0.00000 330 8.4818 0.00000 331 8.5230 0.00000 332 8.5458 0.00000 333 8.5484 0.00000 334 8.5576 0.00000 335 8.6102 0.00000 336 8.6318 0.00000 337 8.6640 0.00000 338 8.6689 0.00000 339 8.6973 0.00000 340 8.7166 0.00000 341 8.7649 0.00000 342 8.7827 0.00000 343 8.7973 0.00000 344 8.8277 0.00000 345 8.8935 0.00000 346 8.9022 0.00000 347 8.9125 0.00000 348 8.9225 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0.052604 5.75166 0.00000 1.81040 -0.029142 -0.000000 -0.052604 11.99410 0.00000 8.91243 0.057216 -0.000000 0.033952 6.66589 0.00000 0.48413 -0.057216 -0.000000 -0.033952 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7351524344 eV energy without entropy= -688.7351524344 energy(sigma->0) = -688.73515243 d Force = 0.3835294E-02[ 0.557E-03, 0.711E-02] d Energy = 0.4187424E-02-0.352E-03 d Force =-0.4528855E+01[-0.454E+01,-0.452E+01] d Ewald =-0.3097047E+01-0.143E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) :-0.4177923E-02 (-0.9547640E-01) number of electron 560.0000025 magnetization augmentation part 35.1564540 magnetization free energy = -0.676673020242E+03 energy without entropy= -0.676673020242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1935323E-02 (-0.2290080E-02) number of electron 560.0000025 magnetization augmentation part 35.1570375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8736 0.8736 free energy = -0.676674955565E+03 energy without entropy= -0.676674955565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1260910E-03 (-0.4713568E-04) number of electron 560.0000025 magnetization augmentation part 35.1571059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3364 1.0422 1.6307 free energy = -0.676674829474E+03 energy without entropy= -0.676674829474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.4078737E-04 (-0.4012737E-04) number of electron 560.0000025 magnetization augmentation part 35.1571059 magnetization free energy = -0.676674788687E+03 energy without entropy= -0.676674788687E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4161 2 -35.4161 3 -35.1582 4 -35.1582 5 -35.0771 6 -35.0771 7 -35.0771 8 -35.0771 9 -39.2391 10 -39.6898 11 -39.0478 12 -39.0477 13 -38.9544 14 -38.9544 15 -38.9544 16 -38.9544 17 -95.0101 18 -95.0101 19 -95.0101 20 -95.0101 21 -94.8698 22 -94.8698 23 -94.8698 24 -94.8698 25 -93.9174 26 -93.9174 27 -93.5441 28 -93.5441 29 -93.3018 30 -93.3018 31 -93.3018 32 -93.3018 33 -74.4170 34 -74.4170 35 -74.4170 36 -74.4170 37 -74.4802 38 -74.4802 39 -74.4802 40 -74.4802 41 -74.5407 42 -74.5407 43 -74.5407 44 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----------------------------------------------------------------------------------------------- -.965E-10 -.390E-10 -.922E-10 0.465E-12 -.664E-13 0.384E-12 0.711E-14 0.244E-14 0.711E-14 -.122E-11 -.290E-10 0.295E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24501 0.00000 3.93831 -0.050475 -0.000000 0.000375 5.41688 0.00000 5.45863 0.050475 -0.000000 -0.000375 2.96625 0.00000 8.87391 -0.024353 -0.000000 -0.015993 15.69565 0.00000 0.52304 0.024353 -0.000000 0.015993 22.58565 5.07609 7.91481 -0.001886 -0.001648 -0.017450 15.60408 5.07609 1.34956 0.001886 -0.001648 0.017450 5.84016 3.16886 1.41584 0.001886 0.001648 0.017450 12.82173 3.16886 7.98110 -0.001886 0.001648 -0.017450 9.33095 0.00000 4.69847 -0.000000 -0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.44899 4.12248 4.73161 -0.000000 -0.000000 -0.000000 14.21291 4.12248 4.66533 -0.000000 -0.000000 -0.000000 19.31668 4.10424 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-0.027710 19.73684 6.47347 2.25642 0.010974 0.014291 0.019008 18.45289 6.47347 7.00794 -0.010974 0.014291 -0.019008 8.68897 1.77148 7.07423 -0.010974 -0.014291 -0.019008 9.97292 1.77148 2.32271 0.010974 -0.014291 0.019008 20.16723 1.83774 5.99716 -0.008437 -0.014540 -0.022189 18.02250 1.83774 3.26721 0.008437 -0.014540 0.022189 8.25858 6.40721 3.33349 0.008437 0.014540 0.022189 10.40331 6.40721 6.06345 -0.008437 0.014540 -0.022189 18.94238 1.64620 6.94411 0.054146 0.023211 -0.034075 19.24735 1.64620 2.32026 -0.054146 0.023211 0.034075 9.48343 6.59875 2.38654 -0.054146 -0.023211 0.034075 9.17846 6.59875 7.01040 0.054146 -0.023211 -0.034075 3.67825 2.07610 3.16360 -0.026853 0.013419 -0.021829 14.98365 2.07610 6.23334 0.026853 0.013419 0.021829 24.74757 6.16885 6.16705 0.026853 -0.013419 0.021829 13.44216 6.16885 3.09732 -0.026853 -0.013419 -0.021829 22.23188 3.22562 2.60104 -0.016543 0.011431 -0.015651 15.95785 3.22562 6.66333 0.016543 0.011431 0.015651 6.19394 5.01933 6.72961 0.016543 -0.011431 0.015651 12.46796 5.01933 2.66733 -0.016543 -0.011431 -0.015651 12.91031 0.00000 7.58802 0.029970 -0.000000 0.040086 5.75159 0.00000 1.80892 -0.029970 -0.000000 -0.040086 11.99585 0.00000 8.91247 0.045248 -0.000000 0.035425 6.66605 0.00000 0.48447 -0.045248 -0.000000 -0.035425 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7430171791 eV energy without entropy= -688.7430171791 energy(sigma->0) = -688.74301718 d Force = 0.7433622E-02[ 0.667E-02, 0.820E-02] d Energy = 0.7864745E-02-0.431E-03 d Force =-0.7689370E+00[-0.765E+00,-0.773E+00] d Ewald =-0.1328610E+00-0.636E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007865 1 .order -0.007499 -0.008284 -0.006714 (g-gl).g = 0.359E-01 g.g = 0.323E-01 gl.gl = 0.594E-01 g(Force) = 0.316E-01 g(Stress)= 0.674E-03 ortho = 0.215E-02 gamma = 0.60446 trial = 0.24674 opt step = 0.98696 (harmonic = 1.30151) maximal distance =0.02542120 next E = -688.757002 (d E = -0.02185) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6408857E-02 (-0.8583819E+00) number of electron 560.0000015 magnetization augmentation part 35.1524255 magnetization free energy = -0.676668420617E+03 energy without entropy= -0.676668420617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1712936E-01 (-0.2031839E-01) number of electron 560.0000015 magnetization augmentation part 35.1552301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8641 0.8641 free energy = -0.676685549979E+03 energy without entropy= -0.676685549979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1119812E-02 (-0.4225431E-03) number of electron 560.0000015 magnetization augmentation part 35.1550249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 1.0463 1.6594 free energy = -0.676684430167E+03 energy without entropy= -0.676684430167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4284737E-03 (-0.3513489E-03) number of electron 560.0000015 magnetization augmentation part 35.1557060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3363 2.1061 0.9514 0.9514 free energy = -0.676684001693E+03 energy without entropy= -0.676684001693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1777743E-04 (-0.5481780E-04) number of electron 560.0000015 magnetization augmentation part 35.1557060 magnetization free energy = -0.676683983916E+03 energy without entropy= -0.676683983916E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4290 2 -35.4290 3 -35.1624 4 -35.1624 5 -35.0758 6 -35.0758 7 -35.0758 8 -35.0758 9 -39.2296 10 -39.6953 11 -39.0443 12 -39.0443 13 -38.9457 14 -38.9457 15 -38.9457 16 -38.9457 17 -95.0071 18 -95.0071 19 -95.0071 20 -95.0071 21 -94.8716 22 -94.8716 23 -94.8716 24 -94.8716 25 -93.9311 26 -93.9311 27 -93.5480 28 -93.5480 29 -93.3006 30 -93.3006 31 -93.3006 32 -93.3006 33 -74.4195 34 -74.4195 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0.882E+01 -.880E-13 -.894E+02 -.918E-01 0.000E+00 0.818E+01 -.204E-02 -.236E-06 0.232E-02 ----------------------------------------------------------------------------------------------- 0.942E-10 -.212E-09 0.188E-11 -.142E-13 -.345E-12 -.384E-12 -.533E-13 -.222E-13 -.178E-14 -.504E-11 0.313E-10 -.166E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24668 -0.00000 3.93763 -0.049752 -0.000000 -0.000763 5.42094 -0.00000 5.46047 0.049752 -0.000000 0.000763 2.96430 -0.00000 8.87490 -0.029376 -0.000000 -0.021968 15.70332 -0.00000 0.52319 0.029376 -0.000000 0.021968 22.59548 5.07389 7.91180 -0.007848 -0.006824 -0.015332 15.60702 5.07389 1.35161 0.007848 -0.006824 0.015332 5.83958 3.16437 1.41895 0.007848 0.006824 0.015332 12.82804 3.16437 7.97914 -0.007848 0.006824 -0.015332 9.33381 -0.00000 4.69905 -0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.45009 4.11913 4.73272 -0.000000 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0.049997 0.012645 0.029781 15.96163 3.22150 6.66489 -0.049997 0.012645 -0.029781 6.19419 5.01676 6.73223 -0.049997 -0.012645 -0.029781 12.47343 5.01676 2.66586 0.049997 -0.012645 0.029781 12.91626 -0.00000 7.59363 0.030907 -0.000000 0.003097 5.75136 -0.00000 1.80447 -0.030907 -0.000000 -0.003097 12.00109 -0.00000 8.91258 0.008349 -0.000000 0.039921 6.66653 -0.00000 0.48551 -0.008349 -0.000000 -0.039921 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7576950699 eV energy without entropy= -688.7576950699 energy(sigma->0) = -688.75769507 d Force = 0.1422300E-01[ 0.843E-02, 0.200E-01] d Energy = 0.1467789E-01-0.455E-03 d Force =-0.2261134E+01[-0.222E+01,-0.230E+01] d Ewald =-0.3304430E+00-0.193E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8384000E-01 (-0.3428673E+01) number of electron 560.0000006 magnetization augmentation part 35.1462001 magnetization free energy = -0.676600161697E+03 energy without entropy= -0.676600161697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6891226E-01 (-0.8128590E-01) number of electron 560.0000006 magnetization augmentation part 35.1524879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8618 0.8618 free energy = -0.676669073955E+03 energy without entropy= -0.676669073955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4365345E-02 (-0.1658539E-02) number of electron 560.0000006 magnetization augmentation part 35.1501865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3570 1.0495 1.6645 free energy = -0.676664708610E+03 energy without entropy= -0.676664708610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1725618E-02 (-0.1375936E-02) number of electron 560.0000006 magnetization augmentation part 35.1506671 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3344 2.0968 0.9532 0.9532 free energy = -0.676662982991E+03 energy without entropy= -0.676662982991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.7262591E-04 (-0.2181924E-03) number of electron 560.0000006 magnetization augmentation part 35.1494258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3436 2.4430 1.0485 1.0485 0.8341 free energy = -0.676662910365E+03 energy without entropy= -0.676662910365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2082146E-04 (-0.7711548E-04) number of electron 560.0000006 magnetization augmentation part 35.1494258 magnetization free energy = -0.676662931187E+03 energy without entropy= -0.676662931187E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1727 4 -35.1727 5 -35.0741 6 -35.0741 7 -35.0741 8 -35.0741 9 -39.2089 10 -39.7069 11 -39.0384 12 -39.0384 13 -38.9260 14 -38.9260 15 -38.9260 16 -38.9260 17 -95.0012 18 -95.0012 19 -95.0012 20 -95.0012 21 -94.8746 22 -94.8746 23 -94.8746 24 -94.8746 25 -93.9601 26 -93.9601 27 -93.5561 28 -93.5561 29 -93.2989 30 -93.2989 31 -93.2989 32 -93.2989 33 -74.4232 34 -74.4232 35 -74.4232 36 -74.4232 37 -74.4518 38 -74.4518 39 -74.4518 40 -74.4518 41 -74.5160 42 -74.5160 43 -74.5160 44 -74.5160 45 -74.6469 46 -74.6469 47 -74.6469 48 -74.6469 49 -74.5591 50 -74.5591 51 -74.5591 52 -74.5591 53 -74.5026 54 -74.5026 55 -74.5026 56 -74.5026 57 -74.5958 58 -74.5958 59 -74.5958 60 -74.5958 61 -74.2071 62 -74.2071 63 -74.2071 64 -74.2071 65 -75.8701 66 -75.8701 67 -75.2873 68 -75.2873 69 -75.2655 70 -75.2655 71 -75.2655 72 -75.2655 73 -74.8666 74 -74.8666 75 -74.8666 76 -74.8666 77 -75.1589 78 -75.1589 79 -75.1589 80 -75.1589 81 -75.0913 82 -75.0913 83 -75.0913 84 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-0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7475810330 eV energy without entropy= -688.7475810330 energy(sigma->0) = -688.74758103 d Force =-0.8856333E-02[-0.346E-01, 0.169E-01] d Energy =-0.1011404E-01 0.126E-02 d Force =-0.4309015E+01[-0.416E+01,-0.446E+01] d Ewald =-0.3496255E+00-0.396E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9660522E-02 (-0.1657320E+01) number of electron 560.0000011 magnetization augmentation part 35.1602656 magnetization free energy = -0.676653249843E+03 energy without entropy= -0.676653249843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3310184E-01 (-0.3911768E-01) number of electron 560.0000010 magnetization augmentation part 35.1567620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8480 0.8480 free energy = -0.676686351687E+03 energy without entropy= -0.676686351687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2259367E-02 (-0.8249154E-03) number of electron 560.0000011 magnetization augmentation part 35.1535769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 1.0656 1.5847 free energy = -0.676684092320E+03 energy without entropy= -0.676684092320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9378282E-03 (-0.6768901E-03) number of electron 560.0000011 magnetization augmentation part 35.1509878 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3227 2.0674 0.9503 0.9503 free energy = -0.676683154492E+03 energy without entropy= -0.676683154492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4283348E-04 (-0.1029177E-03) number of electron 560.0000011 magnetization augmentation part 35.1517763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3469 2.4651 1.0459 1.0459 0.8308 free energy = -0.676683111659E+03 energy without entropy= -0.676683111659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.9492927E-05 (-0.3803162E-04) number of electron 560.0000011 magnetization augmentation part 35.1517763 magnetization free energy = -0.676683121152E+03 energy without entropy= -0.676683121152E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4414 2 -35.4414 3 -35.1691 4 -35.1691 5 -35.0758 6 -35.0758 7 -35.0758 8 -35.0758 9 -39.2208 10 -39.6993 11 -39.0420 12 -39.0420 13 -38.9374 14 -38.9374 15 -38.9374 16 -38.9374 17 -95.0051 18 -95.0051 19 -95.0051 20 -95.0051 21 -94.8706 22 -94.8706 23 -94.8706 24 -94.8706 25 -93.9415 26 -93.9415 27 -93.5500 28 -93.5500 29 -93.3010 30 -93.3010 31 -93.3010 32 -93.3010 33 -74.4191 34 -74.4191 35 -74.4191 36 -74.4191 37 -74.4636 38 -74.4636 39 -74.4636 40 -74.4636 41 -74.5257 42 -74.5257 43 -74.5257 44 -74.5257 45 -74.6443 46 -74.6443 47 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----------------------------------------------------------------------------------------------- 0.302E-10 -.132E-09 -.158E-09 -.586E-13 0.358E-13 -.711E-13 -.364E-13 -.178E-13 0.711E-14 -.155E-10 0.113E-10 0.199E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24769 -0.00000 3.93721 -0.050759 0.000000 -0.001415 5.42341 -0.00000 5.46159 0.050759 0.000000 0.001415 2.96312 -0.00000 8.87551 -0.033314 0.000000 -0.026001 15.70799 -0.00000 0.52329 0.033314 0.000000 0.026001 22.60146 5.07255 7.90997 -0.011153 -0.009360 -0.014843 15.60881 5.07255 1.35287 0.011153 -0.009360 0.014843 5.83923 3.16164 1.42085 0.011153 0.009360 0.014843 12.83188 3.16164 7.97795 -0.011153 0.009360 -0.014843 9.33555 -0.00000 4.69940 0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.45076 4.11710 4.73339 0.000000 0.000000 0.000000 14.22034 4.11710 4.66541 0.000000 0.000000 0.000000 19.32824 4.10235 2.24160 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-0.013633 -0.056877 12.47676 5.01520 2.66497 0.088564 -0.013633 0.056877 12.91988 -0.00000 7.59704 0.029338 0.000000 -0.018437 5.75122 -0.00000 1.80176 -0.029338 0.000000 0.018437 12.00429 -0.00000 8.91265 -0.014804 0.000000 0.041569 6.66682 -0.00000 0.48615 0.014804 0.000000 -0.041569 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7601692151 eV energy without entropy= -688.7601692151 energy(sigma->0) = -688.76016922 d Force = 0.1121081E-01[-0.163E-02, 0.240E-01] d Energy = 0.1258818E-01-0.138E-02 d Force = 0.2935098E+01[ 0.301E+01, 0.286E+01] d Ewald = 0.1827581E+00 0.275E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2516553E-02 (-0.7935078E-01) number of electron 560.0000009 magnetization augmentation part 35.1514759 magnetization free energy = -0.676685628211E+03 energy without entropy= -0.676685628211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1616651E-02 (-0.1869297E-02) number of electron 560.0000009 magnetization augmentation part 35.1524066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8386 0.8386 free energy = -0.676687244863E+03 energy without entropy= -0.676687244863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1267981E-03 (-0.3330207E-04) number of electron 560.0000009 magnetization augmentation part 35.1524944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3965 1.0630 1.7299 free energy = -0.676687118065E+03 energy without entropy= -0.676687118065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) : 0.4779355E-04 (-0.3487430E-04) number of electron 560.0000009 magnetization augmentation part 35.1524944 magnetization free energy = -0.676687070271E+03 energy without entropy= -0.676687070271E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4429 2 -35.4429 3 -35.1675 4 -35.1675 5 -35.0738 6 -35.0738 7 -35.0738 8 -35.0738 9 -39.2214 10 -39.7033 11 -39.0423 12 -39.0423 13 -38.9365 14 -38.9365 15 -38.9365 16 -38.9365 17 -95.0087 18 -95.0087 19 -95.0087 20 -95.0087 21 -94.8693 22 -94.8693 23 -94.8693 24 -94.8693 25 -93.9425 26 -93.9425 27 -93.5500 28 -93.5500 29 -93.3011 30 -93.3011 31 -93.3011 32 -93.3011 33 -74.4147 34 -74.4146 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6.43210 8.08580 -0.021906 0.000531 0.029897 5.51882 1.80039 8.15423 -0.021906 -0.000531 0.029897 13.15363 1.80039 1.24441 0.021906 -0.000531 -0.029897 20.13584 3.80634 8.59176 0.036190 -0.042884 0.101991 18.07765 3.80634 0.67001 -0.036190 -0.042884 -0.101991 8.30713 4.42614 0.73844 -0.036190 0.042884 -0.101991 10.36533 4.42614 8.66019 0.036190 0.042884 0.101991 20.58924 4.41995 3.85197 -0.042642 -0.057716 -0.102177 17.62424 4.41995 5.40981 0.042642 -0.057716 0.102177 7.85373 3.81253 5.47824 0.042642 0.057716 0.102177 10.81873 3.81253 3.92039 -0.042642 0.057716 -0.102177 20.44107 5.19237 6.14118 -0.043733 0.028022 0.065370 17.77241 5.19237 3.12060 0.043733 0.028022 -0.065370 8.00190 3.04012 3.18903 0.043733 -0.028022 -0.065370 10.67056 3.04012 6.20960 -0.043733 -0.028022 0.065370 20.55750 6.81482 4.31944 0.007760 0.060043 -0.052453 17.65598 6.81482 4.94234 -0.007760 0.060043 0.052453 7.88547 1.41766 5.01077 -0.007760 -0.060043 0.052453 10.78699 1.41766 4.38787 0.007760 -0.060043 -0.052453 20.07639 1.41785 9.09556 0.050515 0.029964 -0.032202 18.13710 1.41785 0.16622 -0.050515 0.029964 0.032202 8.36658 6.81463 0.23464 -0.050515 -0.029964 0.032202 10.30587 6.81463 9.16399 0.050515 -0.029964 -0.032202 20.94525 3.06427 1.37035 0.040441 -0.030346 -0.061863 17.26824 3.06427 7.89142 -0.040441 -0.030346 0.061863 7.49772 5.16822 7.95985 -0.040441 0.030346 0.061863 11.17473 5.16822 1.43878 0.040441 0.030346 -0.061863 22.48799 5.52102 4.89439 0.056066 0.033970 -0.022108 15.72549 5.52102 4.36738 -0.056066 0.033970 0.022108 5.95498 2.71147 4.43581 -0.056066 -0.033970 0.022108 12.71748 2.71147 4.96282 0.056066 -0.033970 -0.022108 3.39656 2.70740 0.14946 -0.018334 0.015333 -0.030013 15.27589 2.70740 9.24917 0.018334 0.015333 0.030013 25.04641 5.52509 9.18074 0.018334 -0.015333 0.030013 13.16708 5.52509 0.08103 -0.018334 -0.015333 -0.030013 0.69453 -0.00000 2.19830 0.218173 -0.000000 -0.081061 17.97793 -0.00000 7.20033 -0.218173 -0.000000 0.081061 9.68389 -0.00000 6.76008 0.179511 -0.000000 0.120193 8.98856 -0.00000 2.63855 -0.179511 -0.000000 -0.120193 3.56104 2.88671 6.17626 -0.061196 0.008597 -0.048431 15.11141 2.88671 3.22237 0.061196 0.008597 0.048431 24.88193 5.34578 3.15394 0.061196 -0.008597 0.048431 13.33156 5.34578 6.10783 -0.061196 -0.008597 -0.048431 19.91556 5.91563 1.46716 0.018228 -0.007096 0.007977 18.29793 5.91563 7.79461 -0.018228 -0.007096 -0.007977 8.52741 2.31686 7.86304 -0.018228 0.007096 -0.007977 10.14504 2.31686 1.53559 0.018228 0.007096 0.007977 19.32719 2.23175 6.25184 0.078738 0.025901 -0.054431 18.88629 2.23175 3.00994 -0.078738 0.025901 0.054431 9.11578 6.00074 3.07836 -0.078738 -0.025901 0.054431 9.55668 6.00074 6.32027 0.078738 -0.025901 -0.054431 3.54149 3.04223 3.24298 -0.119017 0.027250 -0.092534 15.13097 3.04223 6.15565 0.119017 0.027250 0.092534 24.90148 5.19025 6.08722 0.119017 -0.027250 0.092534 13.31200 5.19025 3.17455 -0.119017 -0.027250 -0.092534 11.98744 -0.00000 7.93235 0.032179 -0.000000 0.041208 6.68502 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-0.019362 -0.003488 7.55656 2.23865 8.05513 -0.027476 0.019362 -0.003488 11.11589 2.23865 1.34350 0.027476 0.019362 0.003488 19.76925 6.46281 2.26709 0.042081 0.028710 0.016533 18.44423 6.46281 6.99469 -0.042081 0.028710 -0.016533 8.67372 1.76967 7.06312 -0.042081 -0.028710 -0.016533 9.99874 1.76967 2.33551 0.042081 -0.028710 0.016533 20.17860 1.82944 5.98000 -0.007910 0.035619 -0.045414 18.03489 1.82944 3.28177 0.007910 0.035619 0.045414 8.26437 6.40305 3.35020 0.007910 -0.035619 0.045414 10.40808 6.40305 6.04843 -0.007910 -0.035619 -0.045414 18.98236 1.63593 6.94981 -0.016786 0.007462 0.025480 19.23112 1.63593 2.31197 0.016786 0.007462 -0.025480 9.46061 6.59656 2.38040 0.016786 -0.007462 -0.025480 9.21185 6.59656 7.01824 -0.016786 -0.007462 0.025480 3.67927 2.06904 3.16092 0.003070 -0.004482 0.001333 14.99318 2.06904 6.23771 -0.003070 -0.004482 -0.001333 24.76370 6.16344 6.16928 -0.003070 0.004482 -0.001333 13.44979 6.16344 3.09249 0.003070 0.004482 0.001333 22.24909 3.21797 2.59614 0.068834 0.020735 0.046128 15.96439 3.21797 6.66564 -0.068834 0.020735 -0.046128 6.19388 5.01451 6.73407 -0.068834 -0.020735 -0.046128 12.47858 5.01451 2.66457 0.068834 -0.020735 0.046128 12.92148 -0.00000 7.59815 0.023595 -0.000000 -0.022741 5.75097 -0.00000 1.80048 -0.023595 -0.000000 0.022741 12.00548 -0.00000 8.91250 -0.022118 -0.000000 0.039562 6.66698 -0.00000 0.48613 0.022118 -0.000000 -0.039562 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7661822561 eV energy without entropy= -688.7661822561 energy(sigma->0) = -688.76618226 d Force = 0.6060028E-02[ 0.530E-02, 0.682E-02] d Energy = 0.6013041E-02 0.470E-04 d Force =-0.2778588E+00[-0.277E+00,-0.279E+00] d Ewald = 0.2878908E+00-0.566E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006013 1 .order -0.005943 -0.006707 -0.005179 (g-gl).g = 0.713E-01 g.g = 0.704E-01 gl.gl = 0.323E-01 g(Force) = 0.701E-01 g(Stress)= 0.392E-03 ortho = 0.832E-03 gamma = 2.21022 trial = 0.09278 opt step = 0.37111 (harmonic = 0.40739) maximal distance =0.02173233 next E = -688.774894 (d E = -0.01472) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7966450E-02 (-0.7190099E+00) number of electron 560.0000005 magnetization augmentation part 35.1503754 magnetization free energy = -0.676679151615E+03 energy without entropy= -0.676679151615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1505922E-01 (-0.1723636E-01) number of electron 560.0000005 magnetization augmentation part 35.1529523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8548 0.8548 free energy = -0.676694210839E+03 energy without entropy= -0.676694210839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1030451E-02 (-0.3049826E-03) number of electron 560.0000005 magnetization augmentation part 35.1525859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4173 1.0536 1.7811 free energy = -0.676693180388E+03 energy without entropy= -0.676693180388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3320677E-03 (-0.3032010E-03) number of electron 560.0000005 magnetization augmentation part 35.1528492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3794 2.1515 0.9934 0.9934 free energy = -0.676692848321E+03 energy without entropy= -0.676692848321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2905072E-06 (-0.5144021E-04) number of electron 560.0000005 magnetization augmentation part 35.1528492 magnetization free energy = -0.676692848030E+03 energy without entropy= -0.676692848030E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4527 2 -35.4527 3 -35.1659 4 -35.1659 5 -35.0672 6 -35.0672 7 -35.0672 8 -35.0672 9 -39.2219 10 -39.7156 11 -39.0431 12 -39.0430 13 -38.9327 14 -38.9327 15 -38.9327 16 -38.9327 17 -95.0183 18 -95.0183 19 -95.0183 20 -95.0183 21 -94.8627 22 -94.8627 23 -94.8627 24 -94.8627 25 -93.9462 26 -93.9462 27 -93.5496 28 -93.5496 29 -93.3015 30 -93.3015 31 -93.3015 32 -93.3015 33 -74.4033 34 -74.4032 35 -74.4033 36 -74.4032 37 -74.4702 38 -74.4702 39 -74.4702 40 -74.4702 41 -74.5251 42 -74.5251 43 -74.5251 44 -74.5251 45 -74.6580 46 -74.6579 47 -74.6580 48 -74.6579 49 -74.5661 50 -74.5661 51 -74.5661 52 -74.5661 53 -74.5194 54 -74.5194 55 -74.5194 56 -74.5194 57 -74.6018 58 -74.6018 59 -74.6018 60 -74.6018 61 -74.1750 62 -74.1751 63 -74.1750 64 -74.1751 65 -75.8981 66 -75.8981 67 -75.3229 68 -75.3229 69 -75.2591 70 -75.2592 71 -75.2591 72 -75.2592 73 -74.8668 74 -74.8668 75 -74.8668 76 -74.8668 77 -75.1703 78 -75.1703 79 -75.1703 80 -75.1703 81 -75.0973 82 -75.0973 83 -75.0973 84 -75.0973 85 -75.3105 86 -75.3105 87 -39.0883 88 -39.0883 89 -39.6941 90 -39.6941 91 -38.1338 92 -38.1338 93 -39.4792 94 -39.4792 95 -38.3888 96 -38.3888 97 -38.3888 98 -38.3888 99 -38.9356 100 -38.9356 101 -38.9356 102 -38.9356 103 -38.1728 104 -38.1725 105 -38.1728 106 -38.1725 107 -38.7238 108 -38.7238 109 -38.7238 110 -38.7238 111 -38.8510 112 -38.8510 113 -38.8510 114 -38.8510 115 -38.8737 116 -38.8737 117 -38.8737 118 -38.8737 119 -38.6847 120 -38.6847 121 -38.6847 122 -38.6847 123 -38.3377 124 -38.3377 125 -38.3377 126 -38.3377 127 -38.7713 128 -38.7713 129 -38.9640 130 -38.9640 E-fermi : -0.3224 XC(G=0): -8.5169 alpha+bet : -7.6860 Fermi energy: -0.3223587457 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1702 2.00000 2 -28.1702 2.00000 3 -27.8996 2.00000 4 -27.8995 2.00000 5 -27.7975 2.00000 6 -27.7975 2.00000 7 -27.7907 2.00000 8 -27.7907 2.00000 9 -23.4662 2.00000 10 -23.4567 2.00000 11 -23.4001 2.00000 12 -23.3974 2.00000 13 -23.2628 2.00000 14 -23.2560 2.00000 15 -23.2008 2.00000 16 -23.1954 2.00000 17 -20.6214 2.00000 18 -20.6126 2.00000 19 -20.2591 2.00000 20 -20.2451 2.00000 21 -19.9730 2.00000 22 -19.9692 2.00000 23 -19.9355 2.00000 24 -19.9194 2.00000 25 -19.8921 2.00000 26 -19.8840 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0.017595 -0.008253 24.77024 6.16148 6.16894 -0.005694 -0.017595 -0.008253 13.45289 6.16148 3.08964 0.005694 -0.017595 0.008253 22.25734 3.21491 2.59357 0.007384 0.042389 0.012429 15.96580 3.21491 6.66500 -0.007384 0.042389 -0.012429 6.19249 5.01246 6.73478 -0.007384 -0.042389 -0.012429 12.48402 5.01246 2.66335 0.007384 -0.042389 0.012429 12.92629 -0.00000 7.60148 0.006622 0.000000 -0.035230 5.75022 -0.00000 1.79664 -0.006622 0.000000 0.035230 12.00904 -0.00000 8.91204 -0.044016 0.000000 0.035402 6.66746 -0.00000 0.48608 0.044016 0.000000 -0.035402 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7781405803 eV energy without entropy= -688.7781405803 energy(sigma->0) = -688.77814058 d Force = 0.1174387E-01[ 0.760E-02, 0.159E-01] d Energy = 0.1195832E-01-0.214E-03 d Force =-0.8263019E+00[-0.819E+00,-0.834E+00] d Ewald = 0.8858355E+00-0.171E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7129440E-01 (-0.2871865E+01) number of electron 560.0000003 magnetization augmentation part 35.1489454 magnetization free energy = -0.676621553926E+03 energy without entropy= -0.676621553926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.6044461E-01 (-0.6885273E-01) number of electron 560.0000003 magnetization augmentation part 35.1546447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8434 0.8434 free energy = -0.676681998531E+03 energy without entropy= -0.676681998531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3948979E-02 (-0.1201034E-02) number of electron 560.0000003 magnetization augmentation part 35.1523057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4236 1.0545 1.7927 free energy = -0.676678049552E+03 energy without entropy= -0.676678049552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1360076E-02 (-0.1201258E-02) number of electron 560.0000003 magnetization augmentation part 35.1519935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 2.1452 0.9909 0.9909 free energy = -0.676676689476E+03 energy without entropy= -0.676676689476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4120018E-05 (-0.2076210E-03) number of electron 560.0000003 magnetization augmentation part 35.1514223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3678 2.4967 1.0638 1.0638 0.8469 free energy = -0.676676685356E+03 energy without entropy= -0.676676685356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2228960E-04 (-0.5221377E-04) number of electron 560.0000003 magnetization augmentation part 35.1514223 magnetization free energy = -0.676676707645E+03 energy without entropy= -0.676676707645E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4748 2 -35.4748 3 -35.1632 4 -35.1632 5 -35.0528 6 -35.0528 7 -35.0528 8 -35.0528 9 -39.2247 10 -39.7416 11 -39.0450 12 -39.0450 13 -38.9239 14 -38.9239 15 -38.9239 16 -38.9239 17 -95.0381 18 -95.0381 19 -95.0381 20 -95.0381 21 -94.8498 22 -94.8498 23 -94.8498 24 -94.8498 25 -93.9546 26 -93.9546 27 -93.5492 28 -93.5492 29 -93.3019 30 -93.3019 31 -93.3019 32 -93.3019 33 -74.3801 34 -74.3801 35 -74.3801 36 -74.3801 37 -74.4822 38 -74.4822 39 -74.4822 40 -74.4822 41 -74.5260 42 -74.5260 43 -74.5260 44 -74.5260 45 -74.6775 46 -74.6774 47 -74.6775 48 -74.6774 49 -74.5619 50 -74.5619 51 -74.5619 52 -74.5619 53 -74.5258 54 -74.5258 55 -74.5258 56 -74.5258 57 -74.6258 58 -74.6257 59 -74.6258 60 -74.6257 61 -74.1523 62 -74.1523 63 -74.1523 64 -74.1523 65 -75.8848 66 -75.8848 67 -75.2921 68 -75.2921 69 -75.2423 70 -75.2423 71 -75.2423 72 -75.2423 73 -74.8696 74 -74.8696 75 -74.8696 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0.088208 0.000000 -0.024055 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7742973627 eV energy without entropy= -688.7742973627 energy(sigma->0) = -688.77429736 d Force =-0.4063537E-02[-0.233E-01, 0.152E-01] d Energy =-0.3843218E-02-0.220E-03 d Force =-0.1618922E+01[-0.159E+01,-0.165E+01] d Ewald = 0.1870117E+01-0.349E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6148011E-02 (-0.1086145E+01) number of electron 560.0000004 magnetization augmentation part 35.1570127 magnetization free energy = -0.676670537344E+03 energy without entropy= -0.676670537344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2268203E-01 (-0.2592768E-01) number of electron 560.0000004 magnetization augmentation part 35.1543589 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8610 0.8610 free energy = -0.676693219377E+03 energy without entropy= -0.676693219377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1641210E-02 (-0.4668090E-03) number of electron 560.0000004 magnetization augmentation part 35.1523873 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3998 1.0497 1.7500 free energy = -0.676691578167E+03 energy without entropy= -0.676691578167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5454064E-03 (-0.4544390E-03) number of electron 560.0000004 magnetization augmentation part 35.1508507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3649 2.1175 0.9886 0.9886 free energy = -0.676691032760E+03 energy without entropy= -0.676691032760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2526125E-05 (-0.7415500E-04) number of electron 560.0000004 magnetization augmentation part 35.1508507 magnetization free energy = -0.676691030234E+03 energy without entropy= -0.676691030234E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7810613974 eV energy without entropy= -688.7810613974 energy(sigma->0) = -688.78106140 d Force = 0.6890254E-02[-0.608E-03, 0.144E-01] d Energy = 0.6764035E-02 0.126E-03 d Force = 0.9716500E+00[ 0.982E+00, 0.962E+00] d Ewald =-0.1176745E+01 0.215E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3116681E-02 (-0.1619312E+00) number of electron 560.0000011 magnetization augmentation part 35.1518906 magnetization free energy = -0.676694149441E+03 energy without entropy= -0.676694149441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3392262E-02 (-0.4011528E-02) number of electron 560.0000011 magnetization augmentation part 35.1535783 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9579 0.9579 free energy = -0.676697541703E+03 energy without entropy= -0.676697541703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2708413E-03 (-0.9332408E-04) number of electron 560.0000011 magnetization augmentation part 35.1546278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 1.1422 1.5725 free energy = -0.676697270861E+03 energy without entropy= -0.676697270861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.7084387E-04 (-0.5756143E-04) number of electron 560.0000011 magnetization augmentation part 35.1546278 magnetization free energy = -0.676697200017E+03 energy without entropy= -0.676697200017E+03 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0.235E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24862 -0.00000 3.93272 -0.043314 0.000000 -0.003004 5.43355 -0.00000 5.46340 0.043314 0.000000 0.003004 2.95616 -0.00000 8.87369 -0.039037 0.000000 -0.031163 15.72602 -0.00000 0.52243 0.039037 0.000000 0.031163 22.62104 5.06815 7.89762 -0.015796 -0.019453 -0.001342 15.61558 5.06815 1.35524 0.015796 -0.019453 0.001342 5.83836 3.15303 1.42687 0.015796 0.019453 0.001342 12.84382 3.15303 7.96925 -0.015796 0.019453 -0.001342 9.34109 -0.00000 4.69806 -0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.45248 4.11059 4.73387 -0.000000 0.000000 -0.000000 14.22970 4.11059 4.66224 -0.000000 0.000000 -0.000000 19.34286 4.09770 2.23618 -0.012486 -0.104245 0.016280 18.89376 4.09770 7.01668 0.012486 -0.104245 -0.016280 9.11653 4.12348 7.08831 0.012486 0.104245 -0.016280 9.56564 4.12348 2.30781 -0.012486 0.104245 0.016280 21.00940 5.45333 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-0.056851 0.000000 0.046878 6.66890 -0.00000 0.48558 0.056851 0.000000 -0.046878 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7902674910 eV energy without entropy= -688.7902674910 energy(sigma->0) = -688.79026749 d Force = 0.8832343E-02[ 0.688E-02, 0.108E-01] d Energy = 0.9206094E-02-0.374E-03 d Force =-0.2375594E+01[-0.237E+01,-0.238E+01] d Ewald =-0.1123444E+01-0.125E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009206 1 .order -0.008953 -0.010847 -0.007059 (g-gl).g = 0.494E-01 g.g = 0.562E-01 gl.gl = 0.704E-01 g(Force) = 0.551E-01 g(Stress)= 0.109E-02 ortho = 0.709E-03 gamma = 0.70094 trial = 0.19122 opt step = 0.54751 (harmonic = 0.54751) maximal distance =0.02398044 next E = -688.796591 (d E = -0.01553) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8449565E-02 (-0.5620371E+00) number of electron 560.0000023 magnetization augmentation part 35.1560237 magnetization free energy = -0.676688821296E+03 energy without entropy= -0.676688821296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1212761E-01 (-0.1421795E-01) number of electron 560.0000023 magnetization augmentation part 35.1586314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9664 0.9664 free energy = -0.676700948902E+03 energy without entropy= -0.676700948902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.8750560E-03 (-0.3156543E-03) number of electron 560.0000023 magnetization augmentation part 35.1601091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3714 1.1129 1.6299 free energy = -0.676700073845E+03 energy without entropy= -0.676700073845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1837736E-03 (-0.2022316E-03) number of electron 560.0000023 magnetization augmentation part 35.1609893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4065 2.1266 1.0464 1.0464 free energy = -0.676699890072E+03 energy without entropy= -0.676699890072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1159194E-04 (-0.3526005E-04) number of electron 560.0000023 magnetization augmentation part 35.1609893 magnetization free energy = -0.676699878480E+03 energy without entropy= -0.676699878480E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4637 2 -35.4637 3 -35.1565 4 -35.1565 5 -35.0536 6 -35.0536 7 -35.0536 8 -35.0536 9 -39.2262 10 -39.7241 11 -39.0311 12 -39.0311 13 -38.9425 14 -38.9425 15 -38.9425 16 -38.9425 17 -95.0391 18 -95.0391 19 -95.0391 20 -95.0391 21 -94.8463 22 -94.8463 23 -94.8463 24 -94.8463 25 -93.9428 26 -93.9428 27 -93.5602 28 -93.5602 29 -93.2967 30 -93.2967 31 -93.2967 32 -93.2967 33 -74.4106 34 -74.4106 35 -74.4106 36 -74.4106 37 -74.4985 38 -74.4985 39 -74.4985 40 -74.4985 41 -74.5698 42 -74.5698 43 -74.5698 44 -74.5698 45 -74.6615 46 -74.6614 47 -74.6615 48 -74.6614 49 -74.5440 50 -74.5440 51 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----------------------------------------------------------------------------------------------- -.275E-10 -.793E-10 -.196E-09 0.309E-12 -.710E-12 -.171E-12 -.142E-13 -.266E-14 0.355E-14 -.106E-11 -.704E-11 0.132E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24904 -0.00000 3.93008 -0.041009 -0.000000 -0.001997 5.43789 -0.00000 5.46303 0.041009 -0.000000 0.001997 2.95312 -0.00000 8.87107 -0.038388 -0.000000 -0.029541 15.73381 -0.00000 0.52204 0.038388 -0.000000 0.029541 22.62880 5.06654 7.89132 -0.012720 -0.019564 0.003679 15.61912 5.06654 1.35546 0.012720 -0.019564 -0.003679 5.83862 3.15042 1.42862 0.012720 0.019564 -0.003679 12.84831 3.15042 7.96449 -0.012720 0.019564 0.003679 9.34347 -0.00000 4.69655 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.45322 4.10848 4.73314 0.000000 -0.000000 -0.000000 14.23371 4.10848 4.65997 0.000000 -0.000000 -0.000000 19.34888 4.09480 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0.099405 -0.063501 0.052019 12.49601 5.00686 2.65885 -0.099405 -0.063501 -0.052019 12.93745 -0.00000 7.60444 0.054302 -0.000000 -0.049647 5.74948 -0.00000 1.78867 -0.054302 -0.000000 0.049647 12.01604 -0.00000 8.90840 -0.048369 -0.000000 0.078966 6.67089 -0.00000 0.48471 0.048369 -0.000000 -0.078966 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7986184070 eV energy without entropy= -688.7986184070 energy(sigma->0) = -688.79861841 d Force = 0.7576792E-02[ 0.233E-02, 0.128E-01] d Energy = 0.8350916E-02-0.774E-03 d Force =-0.4422858E+01[-0.442E+01,-0.443E+01] d Ewald =-0.2080803E+01-0.234E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7552448E-02 (-0.2563158E+00) number of electron 560.0000027 magnetization augmentation part 35.1600278 magnetization free energy = -0.676707442519E+03 energy without entropy= -0.676707442519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.5081044E-02 (-0.5914300E-02) number of electron 560.0000027 magnetization augmentation part 35.1575694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9571 0.9571 free energy = -0.676712523563E+03 energy without entropy= -0.676712523563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3767256E-03 (-0.1146145E-03) number of electron 560.0000027 magnetization augmentation part 35.1579304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5114 0.9916 2.0312 free energy = -0.676712146838E+03 energy without entropy= -0.676712146838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.8335119E-04 (-0.1027745E-03) number of electron 560.0000027 magnetization augmentation part 35.1588577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 2.2217 0.9450 0.9450 free energy = -0.676712063486E+03 energy without entropy= -0.676712063486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.1008439E-04 (-0.1492045E-04) number of electron 560.0000027 magnetization augmentation part 35.1588577 magnetization free energy = -0.676712053402E+03 energy without entropy= -0.676712053402E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4681 2 -35.4681 3 -35.1583 4 -35.1583 5 -35.0500 6 -35.0500 7 -35.0500 8 -35.0500 9 -39.2332 10 -39.7345 11 -39.0363 12 -39.0363 13 -38.9404 14 -38.9404 15 -38.9404 16 -38.9404 17 -95.0367 18 -95.0367 19 -95.0367 20 -95.0367 21 -94.8498 22 -94.8498 23 -94.8498 24 -94.8498 25 -93.9467 26 -93.9467 27 -93.5624 28 -93.5624 29 -93.2946 30 -93.2946 31 -93.2946 32 -93.2946 33 -74.3993 34 -74.3993 35 -74.3993 36 -74.3993 37 -74.4948 38 -74.4948 39 -74.4948 40 -74.4948 41 -74.5578 42 -74.5578 43 -74.5578 44 -74.5578 45 -74.6653 46 -74.6653 47 -74.6653 48 -74.6653 49 -74.5570 50 -74.5570 51 -74.5570 52 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----------------------------------------------------------------------------------------------- 0.499E-10 -.135E-09 -.949E-10 0.329E-12 -.165E-12 0.668E-12 0.249E-13 0.377E-14 0.533E-14 -.771E-11 -.129E-11 -.185E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24993 -0.00000 3.92811 -0.039019 -0.000000 -0.004093 5.44140 -0.00000 5.46289 0.039019 -0.000000 0.004093 2.95072 -0.00000 8.86941 -0.032486 -0.000000 -0.031798 15.74061 -0.00000 0.52159 0.032486 -0.000000 0.031798 22.63534 5.06526 7.88701 -0.016621 -0.019346 0.004255 15.62295 5.06526 1.35500 0.016621 -0.019346 -0.004255 5.83947 3.14904 1.42950 0.016621 0.019346 -0.004255 12.85186 3.14904 7.96151 -0.016621 0.019346 0.004255 9.34567 -0.00000 4.69550 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.45393 4.10715 4.73275 0.000000 -0.000000 -0.000000 14.23740 4.10715 4.65826 0.000000 -0.000000 -0.000000 19.35432 4.09162 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0.008067 0.000448 0.042198 19.83147 6.44913 2.27836 0.098163 0.004594 -0.002331 18.42681 6.44913 6.96365 -0.098163 0.004594 0.002331 8.64334 1.76517 7.03815 -0.098163 -0.004594 0.002331 10.04799 1.76517 2.35286 0.098163 -0.004594 -0.002331 20.20216 1.81992 5.93752 0.013528 0.059102 -0.055716 18.05612 1.81992 3.30449 -0.013528 0.059102 0.055716 8.27265 6.39438 3.37899 -0.013528 -0.059102 0.055716 10.41869 6.39438 6.01202 0.013528 -0.059102 -0.055716 19.04826 1.62271 6.95070 -0.039114 0.005091 0.036730 19.21002 1.62271 2.29131 0.039114 0.005091 -0.036730 9.42654 6.59159 2.36581 0.039114 -0.005091 -0.036730 9.26479 6.59159 7.02520 -0.039114 -0.005091 0.036730 3.68142 2.05868 3.15431 0.008436 -0.027610 0.005438 15.00991 2.05868 6.23670 -0.008436 -0.027610 -0.005438 24.79338 6.15562 6.16220 -0.008436 0.027610 -0.005438 13.46490 6.15562 3.07981 0.008436 0.027610 0.005438 22.28247 3.20990 2.58192 -0.049844 0.045803 -0.022375 15.97581 3.20990 6.66009 0.049844 0.045803 0.022375 6.19234 5.00440 6.73459 0.049844 -0.045803 0.022375 12.49900 5.00440 2.65642 -0.049844 -0.045803 -0.022375 12.94211 -0.00000 7.60385 0.067963 -0.000000 -0.038929 5.74922 -0.00000 1.78716 -0.067963 -0.000000 0.038929 12.01797 -0.00000 8.90807 -0.033349 -0.000000 0.071619 6.67336 -0.00000 0.48293 0.033349 -0.000000 -0.071619 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8123388189 eV energy without entropy= -688.8123388189 energy(sigma->0) = -688.81233882 d Force = 0.1327497E-01[ 0.113E-01, 0.152E-01] d Energy = 0.1372041E-01-0.445E-03 d Force =-0.1606855E+01[-0.160E+01,-0.162E+01] d Ewald =-0.1007015E+01-0.600E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013720 1 .order -0.013715 -0.015671 -0.011759 (g-gl).g = 0.469E-01 g.g = 0.531E-01 gl.gl = 0.562E-01 g(Force) = 0.525E-01 g(Stress)= 0.603E-03 ortho = 0.797E-02 gamma = 0.83402 trial = 0.26248 opt step = 1.04991 (harmonic = 1.05134) maximal distance =0.03772353 next E = -688.830004 (d E = -0.03139) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2658383E-01 (-0.2310250E+01) number of electron 560.0000027 magnetization augmentation part 35.1587891 magnetization free energy = -0.676685479660E+03 energy without entropy= -0.676685479660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4552020E-01 (-0.5316018E-01) number of electron 560.0000027 magnetization augmentation part 35.1529790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9556 0.9556 free energy = -0.676730999860E+03 energy without entropy= -0.676730999860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3506661E-02 (-0.1067913E-02) number of electron 560.0000027 magnetization augmentation part 35.1522069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4969 0.9892 2.0046 free energy = -0.676727493199E+03 energy without entropy= -0.676727493199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.8523090E-03 (-0.9430854E-03) number of electron 560.0000027 magnetization augmentation part 35.1542352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 2.2090 0.9304 0.9304 free energy = -0.676726640890E+03 energy without entropy= -0.676726640890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.7969569E-04 (-0.1474117E-03) number of electron 560.0000027 magnetization augmentation part 35.1535539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3234 2.3475 1.0704 1.0704 0.8054 free energy = -0.676726561194E+03 energy without entropy= -0.676726561194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1312212E-05 (-0.5212929E-04) number of electron 560.0000027 magnetization augmentation part 35.1535539 magnetization free energy = -0.676726559882E+03 energy without entropy= -0.676726559882E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4826 2 -35.4826 3 -35.1697 4 -35.1697 5 -35.0420 6 -35.0420 7 -35.0420 8 -35.0420 9 -39.2472 10 -39.7701 11 -39.0543 12 -39.0543 13 -38.9283 14 -38.9283 15 -38.9283 16 -38.9283 17 -95.0277 18 -95.0277 19 -95.0277 20 -95.0277 21 -94.8588 22 -94.8588 23 -94.8588 24 -94.8588 25 -93.9625 26 -93.9625 27 -93.5724 28 -93.5724 29 -93.2898 30 -93.2898 31 -93.2898 32 -93.2898 33 -74.3674 34 -74.3674 35 -74.3674 36 -74.3674 37 -74.4908 38 -74.4908 39 -74.4908 40 -74.4908 41 -74.5229 42 -74.5229 43 -74.5229 44 -74.5229 45 -74.6664 46 -74.6664 47 -74.6664 48 -74.6664 49 -74.5926 50 -74.5926 51 -74.5926 52 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----------------------------------------------------------------------------------------------- -.172E-11 -.991E-10 -.286E-09 0.544E-12 0.277E-12 -.156E-12 0.622E-14 0.533E-14 0.160E-13 0.480E-11 0.390E-11 0.262E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25261 -0.00000 3.92222 -0.031758 0.000000 -0.009880 5.45193 -0.00000 5.46247 0.031758 0.000000 0.009880 2.94350 -0.00000 8.86445 -0.012809 0.000000 -0.037003 15.76104 -0.00000 0.52024 0.012809 0.000000 0.037003 22.65495 5.06142 7.87409 -0.028712 -0.019315 0.007468 15.63442 5.06142 1.35364 0.028712 -0.019315 -0.007468 5.84200 3.14490 1.43212 0.028712 0.019315 -0.007468 12.86253 3.14490 7.95257 -0.028712 0.019315 0.007468 9.35227 -0.00000 4.69235 -0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.45606 4.10316 4.73159 -0.000000 0.000000 -0.000000 14.24848 4.10316 4.65311 -0.000000 0.000000 -0.000000 19.37063 4.08209 2.22498 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0.006665 -0.063680 12.50797 4.99702 2.64912 0.093134 0.006665 0.063680 12.95609 -0.00000 7.60207 0.110137 0.000000 -0.007540 5.74845 -0.00000 1.78262 -0.110137 0.000000 0.007540 12.02375 -0.00000 8.90708 0.011231 0.000000 0.050064 6.68079 -0.00000 0.47761 -0.011231 0.000000 -0.050064 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8314715864 eV energy without entropy= -688.8314715864 energy(sigma->0) = -688.83147159 d Force = 0.1782492E-01[ 0.160E-02, 0.340E-01] d Energy = 0.1913277E-01-0.131E-02 d Force =-0.4706289E+01[-0.461E+01,-0.480E+01] d Ewald =-0.2880525E+01-0.183E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3369451E-02 (-0.2040416E+00) number of electron 560.0000027 magnetization augmentation part 35.1507703 magnetization free energy = -0.676729930645E+03 energy without entropy= -0.676729930645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4206764E-02 (-0.4849087E-02) number of electron 560.0000027 magnetization augmentation part 35.1499013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9806 0.9806 free energy = -0.676734137408E+03 energy without entropy= -0.676734137408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3098759E-03 (-0.9416992E-04) number of electron 560.0000027 magnetization augmentation part 35.1504831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4306 1.0631 1.7980 free energy = -0.676733827533E+03 energy without entropy= -0.676733827533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.7053196E-04 (-0.7036919E-04) number of electron 560.0000027 magnetization augmentation part 35.1504831 magnetization free energy = -0.676733757001E+03 energy without entropy= -0.676733757001E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4824 2 -35.4824 3 -35.1684 4 -35.1684 5 -35.0396 6 -35.0396 7 -35.0396 8 -35.0396 9 -39.2403 10 -39.7708 11 -39.0548 12 -39.0548 13 -38.9350 14 -38.9350 15 -38.9350 16 -38.9350 17 -95.0269 18 -95.0269 19 -95.0269 20 -95.0269 21 -94.8622 22 -94.8622 23 -94.8622 24 -94.8622 25 -93.9656 26 -93.9656 27 -93.5723 28 -93.5723 29 -93.2866 30 -93.2866 31 -93.2866 32 -93.2866 33 -74.3769 34 -74.3768 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3.20906 2.56748 0.079951 -0.008592 0.055424 15.99303 3.20906 6.65525 -0.079951 -0.008592 -0.055424 6.19750 4.99490 6.73492 -0.079951 0.008592 -0.055424 12.51182 4.99490 2.64715 0.079951 0.008592 0.055424 12.96150 -0.00000 7.60088 0.071072 -0.000000 0.015232 5.74781 -0.00000 1.78119 -0.071072 -0.000000 -0.015232 12.02609 -0.00000 8.90639 0.020677 -0.000000 0.035797 6.68322 -0.00000 0.47568 -0.020677 -0.000000 -0.035797 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8413226976 eV energy without entropy= -688.8413226976 energy(sigma->0) = -688.84132270 d Force = 0.9131883E-02[ 0.732E-02, 0.109E-01] d Energy = 0.9851111E-02-0.719E-03 d Force =-0.7832259E+00[-0.775E+00,-0.791E+00] d Ewald = 0.8711450E-01-0.870E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009851 1 .order -0.009528 -0.011369 -0.007688 (g-gl).g = 0.916E-01 g.g = 0.802E-01 gl.gl = 0.531E-01 g(Force) = 0.789E-01 g(Stress)= 0.128E-02 ortho = 0.315E-02 gamma = 1.72578 trial = 0.13280 opt step = 0.41015 (harmonic = 0.41015) maximal distance =0.02501365 next E = -688.849028 (d E = -0.01756) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1139954E-01 (-0.8892612E+00) number of electron 560.0000025 magnetization augmentation part 35.1467639 magnetization free energy = -0.676722427995E+03 energy without entropy= -0.676722427995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1814426E-01 (-0.2120684E-01) number of electron 560.0000025 magnetization augmentation part 35.1449339 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9861 0.9861 free energy = -0.676740572251E+03 energy without entropy= -0.676740572251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1499695E-02 (-0.4221242E-03) number of electron 560.0000025 magnetization augmentation part 35.1456611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 1.0705 1.7566 free energy = -0.676739072556E+03 energy without entropy= -0.676739072556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.3360501E-03 (-0.3176965E-03) number of electron 560.0000025 magnetization augmentation part 35.1466156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4024 2.1382 1.0345 1.0345 free energy = -0.676738736506E+03 energy without entropy= -0.676738736506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1645670E-04 (-0.4997075E-04) number of electron 560.0000025 magnetization augmentation part 35.1466156 magnetization free energy = -0.676738720049E+03 energy without entropy= -0.676738720049E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4784 2 -35.4784 3 -35.1610 4 -35.1610 5 -35.0346 6 -35.0346 7 -35.0346 8 -35.0346 9 -39.2250 10 -39.7686 11 -39.0548 12 -39.0547 13 -38.9540 14 -38.9540 15 -38.9540 16 -38.9540 17 -95.0265 18 -95.0265 19 -95.0265 20 -95.0265 21 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0.028682 0.070060 -0.001013 24.83515 6.15032 6.14689 0.028682 -0.070060 -0.001013 13.48820 6.15032 3.06538 -0.028682 -0.070060 0.001013 22.32188 3.20858 2.56088 0.053831 -0.012712 0.037660 16.00147 3.20858 6.65139 -0.053831 -0.012712 -0.037660 6.19944 4.99047 6.73356 -0.053831 0.012712 -0.037660 12.51985 4.99047 2.64305 0.053831 0.012712 0.037660 12.97282 -0.00000 7.59839 -0.006578 0.000000 0.061176 5.74647 -0.00000 1.77821 0.006578 0.000000 -0.061176 12.03099 -0.00000 8.90496 0.041126 0.000000 0.008968 6.68831 -0.00000 0.47164 -0.041126 0.000000 -0.008968 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8517932508 eV energy without entropy= -688.8517932508 energy(sigma->0) = -688.85179325 d Force = 0.9441091E-02[ 0.359E-02, 0.153E-01] d Energy = 0.1047055E-01-0.103E-02 d Force =-0.1590299E+01[-0.156E+01,-0.162E+01] d Ewald = 0.2310682E+00-0.182E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3164120E-02 (-0.9516067E-01) number of electron 560.0000024 magnetization augmentation part 35.1446497 magnetization free energy = -0.676735572386E+03 energy without entropy= -0.676735572386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1976317E-02 (-0.2278509E-02) number of electron 560.0000024 magnetization augmentation part 35.1439945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9980 0.9980 free energy = -0.676737548704E+03 energy without entropy= -0.676737548704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1478781E-03 (-0.4362764E-04) number of electron 560.0000024 magnetization augmentation part 35.1445266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4304 1.0583 1.8025 free energy = -0.676737400826E+03 energy without entropy= -0.676737400826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.3233379E-04 (-0.3131264E-04) number of electron 560.0000024 magnetization augmentation part 35.1445266 magnetization free energy = -0.676737368492E+03 energy without entropy= -0.676737368492E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4763 2 -35.4763 3 -35.1582 4 -35.1582 5 -35.0323 6 -35.0323 7 -35.0323 8 -35.0323 9 -39.2199 10 -39.7691 11 -39.0545 12 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-38.3251 96 -38.3252 97 -38.3251 98 -38.3252 99 -38.9012 100 -38.9012 101 -38.9012 102 -38.9012 103 -38.1725 104 -38.1725 105 -38.1725 106 -38.1725 107 -38.6878 108 -38.6878 109 -38.6878 110 -38.6878 111 -38.8908 112 -38.8909 113 -38.8908 114 -38.8909 115 -38.9364 116 -38.9365 117 -38.9364 118 -38.9365 119 -38.6490 120 -38.6490 121 -38.6490 122 -38.6490 123 -38.3100 124 -38.3099 125 -38.3100 126 -38.3099 127 -38.6629 128 -38.6629 129 -38.8757 130 -38.8757 E-fermi : -0.3241 XC(G=0): -8.5187 alpha+bet : -7.6883 Fermi energy: -0.3241083552 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1927 2.00000 2 -28.1927 2.00000 3 -27.8922 2.00000 4 -27.8922 2.00000 5 -27.7630 2.00000 6 -27.7630 2.00000 7 -27.7566 2.00000 8 -27.7565 2.00000 9 -23.4862 2.00000 10 -23.4776 2.00000 11 -23.4186 2.00000 12 -23.4164 2.00000 13 -23.2648 2.00000 14 -23.2582 2.00000 15 -23.2042 2.00000 16 -23.1989 2.00000 17 -20.5279 2.00000 18 -20.5176 2.00000 19 -20.2226 2.00000 20 -20.2055 2.00000 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3.18038 0.055903 0.026888 -0.004536 10.68991 3.04016 6.19443 -0.055903 0.026888 0.004536 20.60881 6.75969 4.27253 -0.084133 0.104987 -0.087363 17.72207 6.75969 4.93631 0.084133 0.104987 0.087363 7.91791 1.43776 5.01930 0.084133 -0.104987 0.087363 10.80465 1.43776 4.35552 -0.084133 -0.104987 -0.087363 20.13388 1.42076 9.05677 0.010601 0.042307 0.032872 18.19699 1.42076 0.15207 -0.010601 0.042307 -0.032872 8.39284 6.77669 0.23506 -0.010601 -0.042307 -0.032872 10.32973 6.77669 9.13976 0.010601 -0.042307 0.032872 21.02417 3.06025 1.34158 -0.008117 -0.115335 -0.011749 17.30670 3.06025 7.86726 0.008117 -0.115335 0.011749 7.50255 5.13719 7.95024 0.008117 0.115335 0.011749 11.22002 5.13719 1.42457 -0.008117 0.115335 -0.011749 22.53950 5.48682 4.86197 0.096441 -0.065151 -0.027493 15.79137 5.48682 4.34687 -0.096441 -0.065151 0.027493 5.98722 2.71062 4.42986 -0.096441 0.065151 0.027493 12.73535 2.71062 4.94495 0.096441 0.065151 -0.027493 3.40525 2.71824 0.13253 -0.145912 -0.066721 0.047292 15.31732 2.71824 9.24228 0.145912 -0.066721 -0.047292 25.12147 5.47920 9.15930 0.145912 0.066721 -0.047292 13.20940 5.47920 0.04954 -0.145912 0.066721 0.047292 0.74825 -0.00000 2.16982 -0.001076 -0.000000 0.117629 17.97432 -0.00000 7.20499 0.001076 -0.000000 -0.117629 9.74617 -0.00000 6.71505 0.130244 -0.000000 0.184981 8.97640 -0.00000 2.65976 -0.130244 -0.000000 -0.184981 3.56055 2.86896 6.16698 0.066261 0.034172 0.000491 15.16202 2.86896 3.20783 -0.066261 0.034172 -0.000491 24.96617 5.32848 3.12484 -0.066261 -0.034172 -0.000491 13.36470 5.32848 6.08400 0.066261 -0.034172 0.000491 20.01532 5.89946 1.46767 -0.011721 -0.010830 -0.015315 18.31556 5.89946 7.74117 0.011721 -0.010830 0.015315 8.51140 2.29798 7.82416 0.011721 0.010830 0.015315 10.21116 2.29798 1.55066 -0.011721 0.010830 -0.015315 19.41461 2.21022 6.22434 -0.059538 0.002010 0.019567 18.91627 2.21022 2.98450 0.059538 0.002010 -0.019567 9.11211 5.98722 3.06749 0.059538 -0.002010 -0.019567 9.61045 5.98722 6.30733 -0.059538 -0.002010 0.019567 3.54919 3.02284 3.23393 -0.018977 -0.021635 -0.028342 15.17337 3.02284 6.14088 0.018977 -0.021635 0.028342 24.97753 5.17460 6.05790 0.018977 0.021635 0.028342 13.35335 5.17460 3.15094 -0.018977 0.021635 -0.028342 12.03762 -0.00000 7.92402 -0.039675 -0.000000 -0.040158 6.68495 -0.00000 1.45080 0.039675 -0.000000 0.040158 1.74008 -0.00000 2.13398 -0.027545 -0.000000 -0.053386 16.98249 -0.00000 7.24084 0.027545 -0.000000 0.053386 0.56788 -0.00000 3.13565 0.026491 -0.000000 -0.212010 18.15468 -0.00000 6.23916 -0.026491 -0.000000 0.212010 10.68036 -0.00000 7.10110 -0.024546 -0.000000 -0.085123 8.04220 -0.00000 2.27371 0.024546 -0.000000 0.085123 9.18626 -0.00000 7.51141 -0.029424 -0.000000 -0.054043 9.53631 -0.00000 1.86340 0.029424 -0.000000 0.054043 4.20006 2.51788 6.85923 -0.004339 -0.011080 0.015152 14.52251 2.51788 2.51558 0.004339 -0.011080 -0.015152 24.32666 5.67956 2.43260 0.004339 0.011080 -0.015152 14.00421 5.67956 6.77624 -0.004339 0.011080 0.015152 2.99441 2.10435 5.91880 0.007405 -0.061985 -0.033057 15.72816 2.10435 3.45601 -0.007405 -0.061985 0.033057 25.53231 6.09309 3.37302 -0.007405 0.061985 0.033057 12.79856 6.09309 5.83582 0.007405 0.061985 -0.033057 20.97925 5.95215 1.23791 0.001647 -0.008796 0.025966 17.35162 5.95215 7.97093 -0.001647 -0.008796 -0.025966 7.54747 2.24529 8.05392 -0.001647 0.008796 -0.025966 11.17510 2.24529 1.32089 0.001647 0.008796 0.025966 19.91789 6.43739 2.28190 0.095225 -0.019055 0.025351 18.41299 6.43739 6.92694 -0.095225 -0.019055 -0.025351 8.60883 1.76006 7.00992 -0.095225 0.019055 -0.025351 10.11373 1.76006 2.36489 0.095225 0.019055 0.025351 20.24377 1.81753 5.88170 0.007281 0.008700 -0.000493 18.08711 1.81753 3.32714 -0.007281 0.008700 0.000493 8.28295 6.37992 3.41013 -0.007281 -0.008700 0.000493 10.43961 6.37992 5.96468 0.007281 -0.008700 -0.000493 19.12090 1.61364 6.94534 0.053614 -0.016210 -0.053630 19.20998 1.61364 2.26350 -0.053614 -0.016210 0.053630 9.40582 6.58380 2.34648 -0.053614 0.016210 0.053630 9.31674 6.58380 7.02833 0.053614 0.016210 -0.053630 3.68674 2.04755 3.14675 -0.035467 0.098632 0.001349 15.03583 2.04755 6.22807 0.035467 0.098632 -0.001349 24.83998 6.14990 6.14508 0.035467 -0.098632 -0.001349 13.49089 6.14990 3.06376 -0.035467 -0.098632 0.001349 22.32664 3.20842 2.55871 0.045525 -0.014036 0.032177 16.00423 3.20842 6.65013 -0.045525 -0.014036 -0.032177 6.20008 4.98902 6.73311 -0.045525 0.014036 -0.032177 12.52249 4.98902 2.64170 0.045525 0.014036 0.032177 12.97653 -0.00000 7.59758 -0.032426 -0.000000 0.076361 5.74603 -0.00000 1.77724 0.032426 -0.000000 -0.076361 12.03259 -0.00000 8.90449 0.047810 -0.000000 -0.000950 6.68997 -0.00000 0.47032 -0.047810 -0.000000 0.000950 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8522337887 eV energy without entropy= -688.8522337887 energy(sigma->0) = -688.85223379 d Force = 0.2794104E-03[-0.616E-03, 0.118E-02] d Energy = 0.4405379E-03-0.161E-03 d Force =-0.5046998E+00[-0.501E+00,-0.508E+00] d Ewald = 0.9146553E-01-0.596E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7015714E-03 (-0.2457443E+00) number of electron 560.0000023 magnetization augmentation part 35.1406335 magnetization free energy = -0.676736699254E+03 energy without entropy= -0.676736699254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4706676E-02 (-0.5477144E-02) number of electron 560.0000023 magnetization augmentation part 35.1454292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9255 0.9255 free energy = -0.676741405930E+03 energy without entropy= -0.676741405930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3498219E-03 (-0.1117860E-03) number of electron 560.0000023 magnetization augmentation part 35.1466792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4769 1.0157 1.9382 free energy = -0.676741056108E+03 energy without entropy= -0.676741056108E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.8506478E-04 (-0.7984605E-04) number of electron 560.0000023 magnetization augmentation part 35.1466792 magnetization free energy = -0.676740971044E+03 energy without entropy= -0.676740971044E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4764 2 -35.4764 3 -35.1566 4 -35.1566 5 -35.0322 6 -35.0322 7 -35.0322 8 -35.0322 9 -39.2158 10 -39.7665 11 -39.0544 12 -39.0544 13 -38.9617 14 -38.9617 15 -38.9617 16 -38.9617 17 -95.0319 18 -95.0319 19 -95.0319 20 -95.0319 21 -94.8712 22 -94.8712 23 -94.8712 24 -94.8712 25 -93.9680 26 -93.9680 27 -93.5709 28 -93.5709 29 -93.2743 30 -93.2743 31 -93.2743 32 -93.2743 33 -74.4063 34 -74.4063 35 -74.4063 36 -74.4063 37 -74.5095 38 -74.5095 39 -74.5095 40 -74.5095 41 -74.5607 42 -74.5607 43 -74.5607 44 -74.5607 45 -74.6527 46 -74.6527 47 -74.6527 48 -74.6527 49 -74.5878 50 -74.5878 51 -74.5878 52 -74.5878 53 -74.5391 54 -74.5391 55 -74.5391 56 -74.5391 57 -74.5883 58 -74.5883 59 -74.5883 60 -74.5883 61 -74.1747 62 -74.1748 63 -74.1747 64 -74.1748 65 -75.8130 66 -75.8130 67 -75.2909 68 -75.2909 69 -75.2253 70 -75.2253 71 -75.2253 72 -75.2253 73 -74.8512 74 -74.8512 75 -74.8512 76 -74.8512 77 -75.2309 78 -75.2309 79 -75.2309 80 -75.2309 81 -75.0735 82 -75.0735 83 -75.0735 84 -75.0735 85 -75.1842 86 -75.1842 87 -39.0689 88 -39.0689 89 -39.5976 90 -39.5976 91 -38.1938 92 -38.1938 93 -39.4365 94 -39.4365 95 -38.3278 96 -38.3279 97 -38.3278 98 -38.3279 99 -38.8997 100 -38.8997 101 -38.8997 102 -38.8997 103 -38.1706 104 -38.1706 105 -38.1706 106 -38.1706 107 -38.6793 108 -38.6792 109 -38.6793 110 -38.6792 111 -38.8867 112 -38.8868 113 -38.8867 114 -38.8868 115 -38.9452 116 -38.9452 117 -38.9452 118 -38.9452 119 -38.6497 120 -38.6497 121 -38.6497 122 -38.6497 123 -38.3240 124 -38.3240 125 -38.3240 126 -38.3240 127 -38.6414 128 -38.6414 129 -38.8565 130 -38.8565 E-fermi : -0.2042 XC(G=0): -8.5195 alpha+bet : -7.6897 Fermi energy: -0.2041759663 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1927 2.00000 2 -28.1927 2.00000 3 -27.8904 2.00000 4 -27.8904 2.00000 5 -27.7627 2.00000 6 -27.7627 2.00000 7 -27.7563 2.00000 8 -27.7563 2.00000 9 -23.4823 2.00000 10 -23.4736 2.00000 11 -23.4144 2.00000 12 -23.4122 2.00000 13 -23.2661 2.00000 14 -23.2594 2.00000 15 -23.2059 2.00000 16 -23.2006 2.00000 17 -20.5304 2.00000 18 -20.5201 2.00000 19 -20.2208 2.00000 20 -20.2032 2.00000 21 -19.9711 2.00000 22 -19.9530 2.00000 23 -19.9380 2.00000 24 -19.9333 2.00000 25 -19.8912 2.00000 26 -19.8840 2.00000 27 -19.8492 2.00000 28 -19.8478 2.00000 29 -19.7483 2.00000 30 -19.7477 2.00000 31 -19.7185 2.00000 32 -19.7181 2.00000 33 -19.7002 2.00000 34 -19.6985 2.00000 35 -19.6287 2.00000 36 -19.6123 2.00000 37 -19.4919 2.00000 38 -19.4900 2.00000 39 -19.3170 2.00000 40 -19.2900 2.00000 41 -19.2555 2.00000 42 -19.2535 2.00000 43 -19.2274 2.00000 44 -19.2215 2.00000 45 -19.2156 2.00000 46 -19.2142 2.00000 47 -19.1626 2.00000 48 -19.1439 2.00000 49 -19.1364 2.00000 50 -19.1094 2.00000 51 -19.0953 2.00000 52 -19.0734 2.00000 53 -19.0717 2.00000 54 -19.0611 2.00000 55 -19.0431 2.00000 56 -19.0131 2.00000 57 -19.0097 2.00000 58 -19.0088 2.00000 59 -18.9631 2.00000 60 -18.9449 2.00000 61 -18.9045 2.00000 62 -18.8880 2.00000 63 -13.6183 2.00000 64 -13.6174 2.00000 65 -13.1049 2.00000 66 -13.1047 2.00000 67 -13.0055 2.00000 68 -13.0033 2.00000 69 -12.8817 2.00000 70 -12.8803 2.00000 71 -11.7034 2.00000 72 -11.7032 2.00000 73 -11.6874 2.00000 74 -11.6856 2.00000 75 -11.6673 2.00000 76 -11.6672 2.00000 77 -11.4260 2.00000 78 -11.4241 2.00000 79 -11.3947 2.00000 80 -11.3905 2.00000 81 -11.3822 2.00000 82 -11.3811 2.00000 83 -11.3489 2.00000 84 -11.3437 2.00000 85 -11.3082 2.00000 86 -11.3041 2.00000 87 -11.2734 2.00000 88 -11.2717 2.00000 89 -11.2593 2.00000 90 -11.2589 2.00000 91 -11.2572 2.00000 92 -11.2533 2.00000 93 -11.2398 2.00000 94 -11.2389 2.00000 95 -9.5801 2.00000 96 -9.4094 2.00000 97 -9.3362 2.00000 98 -9.2725 2.00000 99 -9.1676 2.00000 100 -8.9821 2.00000 101 -8.9774 2.00000 102 -8.8391 2.00000 103 -8.3631 2.00000 104 -8.3331 2.00000 105 -8.0849 2.00000 106 -8.0599 2.00000 107 -7.9454 2.00000 108 -7.8874 2.00000 109 -7.8675 2.00000 110 -7.8545 2.00000 111 -7.7571 2.00000 112 -7.7208 2.00000 113 -7.6778 2.00000 114 -7.6774 2.00000 115 -7.6432 2.00000 116 -7.6341 2.00000 117 -7.6091 2.00000 118 -7.6030 2.00000 119 -7.5719 2.00000 120 -7.5179 2.00000 121 -7.4421 2.00000 122 -7.3892 2.00000 123 -7.3697 2.00000 124 -7.2266 2.00000 125 -7.1607 2.00000 126 -7.1318 2.00000 127 -7.1022 2.00000 128 -7.0416 2.00000 129 -6.9257 2.00000 130 -6.8575 2.00000 131 -6.7217 2.00000 132 -6.7196 2.00000 133 -6.7167 2.00000 134 -6.6902 2.00000 135 -6.6769 2.00000 136 -6.6033 2.00000 137 -6.5551 2.00000 138 -6.4646 2.00000 139 -6.4328 2.00000 140 -6.3784 2.00000 141 -6.3775 2.00000 142 -6.3442 2.00000 143 -6.2572 2.00000 144 -6.2467 2.00000 145 -6.1094 2.00000 146 -6.0897 2.00000 147 -5.9165 2.00000 148 -5.8725 2.00000 149 -5.6490 2.00000 150 -5.6475 2.00000 151 -5.4897 2.00000 152 -5.4264 2.00000 153 -5.4161 2.00000 154 -5.3951 2.00000 155 -5.0620 2.00000 156 -4.9950 2.00000 157 -4.9862 2.00000 158 -4.8056 2.00000 159 -4.7800 2.00000 160 -4.7662 2.00000 161 -4.7228 2.00000 162 -4.5760 2.00000 163 -4.5533 2.00000 164 -4.5149 2.00000 165 -4.3836 2.00000 166 -4.3648 2.00000 167 -4.2049 2.00000 168 -4.1943 2.00000 169 -3.9549 2.00000 170 -3.8478 2.00000 171 -3.7572 2.00000 172 -3.7266 2.00000 173 -3.6335 2.00000 174 -3.6278 2.00000 175 -3.5999 2.00000 176 -3.5997 2.00000 177 -3.5877 2.00000 178 -3.5289 2.00000 179 -3.5202 2.00000 180 -3.5118 2.00000 181 -3.4715 2.00000 182 -3.4127 2.00000 183 -3.3898 2.00000 184 -3.3732 2.00000 185 -3.3528 2.00000 186 -3.3279 2.00000 187 -3.2790 2.00000 188 -3.2296 2.00000 189 -3.2240 2.00000 190 -3.1715 2.00000 191 -3.1502 2.00000 192 -3.1225 2.00000 193 -3.1208 2.00000 194 -3.1123 2.00000 195 -3.0709 2.00000 196 -2.9966 2.00000 197 -2.9804 2.00000 198 -2.9681 2.00000 199 -2.9384 2.00000 200 -2.9110 2.00000 201 -2.8650 2.00000 202 -2.7815 2.00000 203 -2.7404 2.00000 204 -2.7374 2.00000 205 -2.7136 2.00000 206 -2.6873 2.00000 207 -2.6704 2.00000 208 -2.6093 2.00000 209 -2.5632 2.00000 210 -2.5231 2.00000 211 -2.4930 2.00000 212 -2.4472 2.00000 213 -2.4298 2.00000 214 -2.4197 2.00000 215 -2.3838 2.00000 216 -2.3767 2.00000 217 -2.3428 2.00000 218 -2.2985 2.00000 219 -2.1937 2.00000 220 -2.1483 2.00000 221 -2.1344 2.00000 222 -2.0825 2.00000 223 -2.0488 2.00000 224 -1.9690 2.00000 225 -1.9172 2.00000 226 -1.9139 2.00000 227 -1.8993 2.00000 228 -1.8774 2.00000 229 -1.8072 2.00000 230 -1.7815 2.00000 231 -1.7516 2.00000 232 -1.7477 2.00000 233 -1.7474 2.00000 234 -1.7232 2.00000 235 -1.7191 2.00000 236 -1.6720 2.00000 237 -1.6132 2.00000 238 -1.5426 2.00000 239 -1.4708 2.00000 240 -1.4537 2.00000 241 -1.4390 2.00000 242 -1.4096 2.00000 243 -1.3300 2.00000 244 -1.3229 2.00000 245 -1.2831 2.00000 246 -1.2408 2.00000 247 -1.2294 2.00000 248 -1.2052 2.00000 249 -1.1907 2.00000 250 -1.1781 2.00000 251 -1.1491 2.00000 252 -1.1203 2.00000 253 -1.1133 2.00000 254 -1.1088 2.00000 255 -1.0888 2.00000 256 -1.0527 2.00000 257 -1.0434 2.00000 258 -1.0405 2.00000 259 -1.0402 2.00000 260 -1.0099 2.00000 261 -1.0047 2.00000 262 -0.9988 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6.22179 -0.040972 0.008399 -0.002824 18.91989 2.20821 2.98252 0.040972 0.008399 0.002824 9.11264 5.98595 3.06645 0.040972 -0.008399 0.002824 9.61490 5.98595 6.30572 -0.040972 -0.008399 -0.002824 3.54940 3.02155 3.23220 0.038182 -0.018002 0.011873 15.17815 3.02155 6.13997 -0.038182 -0.018002 -0.011873 24.98540 5.17261 6.05604 -0.038182 0.018002 -0.011873 13.35664 5.17261 3.14827 0.038182 0.018002 0.011873 12.04190 -0.00000 7.92265 -0.012329 -0.000000 -0.025694 6.68565 -0.00000 1.44952 0.012329 -0.000000 0.025694 1.74342 -0.00000 2.12569 0.020024 -0.000000 -0.043974 16.98413 -0.00000 7.24647 -0.020024 -0.000000 0.043974 0.57691 -0.00000 3.13240 0.015186 -0.000000 -0.134146 18.15064 -0.00000 6.23977 -0.015186 -0.000000 0.134146 10.68536 -0.00000 7.09483 0.020864 -0.000000 -0.069200 8.04219 -0.00000 2.27734 -0.020864 -0.000000 0.069200 9.19560 -0.00000 7.50941 -0.056392 -0.000000 -0.034074 9.53195 -0.00000 1.86276 0.056392 -0.000000 0.034074 4.20006 2.51596 6.85818 0.007884 -0.013096 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-0.016346 -0.013143 0.015213 19.13260 1.61190 6.94408 0.056990 -0.032962 -0.044422 19.20943 1.61190 2.26024 -0.056990 -0.032962 0.044422 9.40219 6.58226 2.34416 -0.056990 0.032962 0.044422 9.32536 6.58226 7.02800 0.056990 0.032962 -0.044422 3.68730 2.04645 3.14546 -0.038617 0.091096 -0.002141 15.04025 2.04645 6.22671 0.038617 0.091096 0.002141 24.84750 6.14771 6.14278 0.038617 -0.091096 0.002141 13.49454 6.14771 3.06153 -0.038617 -0.091096 -0.002141 22.33410 3.20775 2.55627 -0.000049 -0.008447 0.005726 16.00794 3.20775 6.64804 0.000049 -0.008447 -0.005726 6.20070 4.98641 6.73197 0.000049 0.008447 -0.005726 12.52685 4.98641 2.64020 -0.000049 0.008447 0.005726 12.98201 -0.00000 7.59713 -0.060708 -0.000000 0.089284 5.74553 -0.00000 1.77503 0.060708 -0.000000 -0.089284 12.03558 -0.00000 8.90373 0.050940 -0.000000 -0.029574 6.69197 -0.00000 0.46844 -0.050940 -0.000000 0.029574 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8614829539 eV energy without entropy= -688.8614829539 energy(sigma->0) = -688.86148295 d Force = 0.8232254E-02[ 0.654E-02, 0.992E-02] d Energy = 0.9249165E-02-0.102E-02 d Force =-0.3760783E+00[-0.360E+00,-0.392E+00] d Ewald = 0.1839242E+01-0.222E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009249 1 .order -0.008587 -0.010205 -0.006968 (g-gl).g = 0.565E-01 g.g = 0.537E-01 gl.gl = 0.802E-01 g(Force) = 0.528E-01 g(Stress)= 0.875E-03 ortho =-0.608E-02 gamma = 0.70526 trial = 0.20645 opt step = 0.35049 (harmonic = 0.65079) maximal distance =0.01552323 next E = -688.864139 (d E = -0.01191) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1312358E-02 (-0.1200834E+00) number of electron 560.0000021 magnetization augmentation part 35.1432799 magnetization free energy = -0.676739743750E+03 energy without entropy= -0.676739743750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2314304E-02 (-0.2699558E-02) number of electron 560.0000021 magnetization augmentation part 35.1464724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9438 0.9438 free energy = -0.676742058054E+03 energy without entropy= -0.676742058054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1688375E-03 (-0.5566128E-04) number of electron 560.0000021 magnetization augmentation part 35.1472549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4861 1.0055 1.9667 free energy = -0.676741889217E+03 energy without entropy= -0.676741889217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.3369090E-04 (-0.4072727E-04) number of electron 560.0000021 magnetization augmentation part 35.1472549 magnetization free energy = -0.676741855526E+03 energy without entropy= -0.676741855526E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4777 2 -35.4777 3 -35.1557 4 -35.1557 5 -35.0328 6 -35.0328 7 -35.0328 8 -35.0328 9 -39.2142 10 -39.7636 11 -39.0554 12 -39.0554 13 -38.9617 14 -38.9617 15 -38.9617 16 -38.9617 17 -95.0344 18 -95.0344 19 -95.0344 20 -95.0344 21 -94.8702 22 -94.8702 23 -94.8702 24 -94.8702 25 -93.9661 26 -93.9661 27 -93.5705 28 -93.5705 29 -93.2730 30 -93.2730 31 -93.2730 32 -93.2730 33 -74.4067 34 -74.4067 35 -74.4067 36 -74.4067 37 -74.5083 38 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120 -38.6502 121 -38.6502 122 -38.6502 123 -38.3342 124 -38.3341 125 -38.3342 126 -38.3341 127 -38.6257 128 -38.6257 129 -38.8423 130 -38.8423 E-fermi : -0.2045 XC(G=0): -8.5200 alpha+bet : -7.6906 Fermi energy: -0.2045225367 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1940 2.00000 2 -28.1940 2.00000 3 -27.8896 2.00000 4 -27.8896 2.00000 5 -27.7633 2.00000 6 -27.7633 2.00000 7 -27.7569 2.00000 8 -27.7569 2.00000 9 -23.4798 2.00000 10 -23.4711 2.00000 11 -23.4117 2.00000 12 -23.4094 2.00000 13 -23.2667 2.00000 14 -23.2601 2.00000 15 -23.2068 2.00000 16 -23.2015 2.00000 17 -20.5301 2.00000 18 -20.5198 2.00000 19 -20.2198 2.00000 20 -20.2018 2.00000 21 -19.9703 2.00000 22 -19.9520 2.00000 23 -19.9402 2.00000 24 -19.9355 2.00000 25 -19.8921 2.00000 26 -19.8847 2.00000 27 -19.8510 2.00000 28 -19.8494 2.00000 29 -19.7513 2.00000 30 -19.7512 2.00000 31 -19.7103 2.00000 32 -19.7090 2.00000 33 -19.7013 2.00000 34 -19.7006 2.00000 35 -19.6265 2.00000 36 -19.6091 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0.00000 287 6.3155 0.00000 288 6.4524 0.00000 289 6.4538 0.00000 290 6.5077 0.00000 291 6.8098 0.00000 292 6.8309 0.00000 293 6.9104 0.00000 294 6.9843 0.00000 295 7.0843 0.00000 296 7.1446 0.00000 297 7.1727 0.00000 298 7.2394 0.00000 299 7.3064 0.00000 300 7.3984 0.00000 301 7.5097 0.00000 302 7.5168 0.00000 303 7.5185 0.00000 304 7.5822 0.00000 305 7.6132 0.00000 306 7.6483 0.00000 307 7.6508 0.00000 308 7.6968 0.00000 309 7.7638 0.00000 310 7.7909 0.00000 311 7.8224 0.00000 312 7.8369 0.00000 313 7.8821 0.00000 314 7.8908 0.00000 315 7.9939 0.00000 316 8.0077 0.00000 317 8.0153 0.00000 318 8.0167 0.00000 319 8.0262 0.00000 320 8.0519 0.00000 321 8.0577 0.00000 322 8.1014 0.00000 323 8.1898 0.00000 324 8.2265 0.00000 325 8.2535 0.00000 326 8.2769 0.00000 327 8.2999 0.00000 328 8.3150 0.00000 329 8.3296 0.00000 330 8.4581 0.00000 331 8.5148 0.00000 332 8.5173 0.00000 333 8.5388 0.00000 334 8.5636 0.00000 335 8.5950 0.00000 336 8.6145 0.00000 337 8.6261 0.00000 338 8.6319 0.00000 339 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-0.004510 -0.013075 16.01053 3.20728 6.64659 0.032266 -0.004510 0.013075 6.20113 4.98458 6.73118 0.032266 0.004510 0.013075 12.52990 4.98458 2.63915 -0.032266 0.004510 -0.013075 12.98584 -0.00000 7.59682 -0.080349 -0.000000 0.098242 5.74518 -0.00000 1.77350 0.080349 -0.000000 -0.098242 12.03766 -0.00000 8.90320 0.053110 -0.000000 -0.049442 6.69336 -0.00000 0.46712 -0.053110 -0.000000 0.049442 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8663159175 eV energy without entropy= -688.8663159175 energy(sigma->0) = -688.86631592 d Force = 0.3955700E-02[ 0.335E-02, 0.456E-02] d Energy = 0.4832964E-02-0.877E-03 d Force =-0.2424578E+00[-0.235E+00,-0.250E+00] d Ewald = 0.1304739E+01-0.155E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1058134E-01 (-0.4787534E+00) number of electron 560.0000016 magnetization augmentation part 35.1408033 magnetization free energy = -0.676731307876E+03 energy without entropy= -0.676731307876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.9155085E-02 (-0.1067393E-01) number of electron 560.0000016 magnetization augmentation part 35.1475082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9284 0.9284 free energy = -0.676740462961E+03 energy without entropy= -0.676740462961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6835933E-03 (-0.2163869E-03) number of electron 560.0000016 magnetization augmentation part 35.1489547 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4834 1.0118 1.9549 free energy = -0.676739779368E+03 energy without entropy= -0.676739779368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1672431E-03 (-0.1572565E-03) number of electron 560.0000016 magnetization augmentation part 35.1483182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3978 2.2185 0.9875 0.9875 free energy = -0.676739612124E+03 energy without entropy= -0.676739612124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2025845E-06 (-0.2626277E-04) number of electron 560.0000016 magnetization augmentation part 35.1483182 magnetization free energy = -0.676739612327E+03 energy without entropy= -0.676739612327E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4803 2 -35.4803 3 -35.1541 4 -35.1541 5 -35.0342 6 -35.0342 7 -35.0342 8 -35.0342 9 -39.2108 10 -39.7577 11 -39.0572 12 -39.0572 13 -38.9610 14 -38.9610 15 -38.9610 16 -38.9610 17 -95.0395 18 -95.0395 19 -95.0395 20 -95.0395 21 -94.8677 22 -94.8677 23 -94.8677 24 -94.8677 25 -93.9624 26 -93.9624 27 -93.5698 28 -93.5698 29 -93.2709 30 -93.2709 31 -93.2709 32 -93.2709 33 -74.4076 34 -74.4076 35 -74.4076 36 -74.4076 37 -74.5063 38 -74.5064 39 -74.5063 40 -74.5064 41 -74.5709 42 -74.5709 43 -74.5709 44 -74.5709 45 -74.6690 46 -74.6690 47 -74.6690 48 -74.6690 49 -74.5696 50 -74.5696 51 -74.5696 52 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-0.003655 0.051176 12.53599 4.98093 2.63705 -0.097679 -0.003655 -0.051176 12.99349 -0.00000 7.59620 -0.118823 0.000000 0.115602 5.74448 -0.00000 1.77043 0.118823 0.000000 -0.115602 12.04183 -0.00000 8.90214 0.057589 0.000000 -0.088542 6.69615 -0.00000 0.46449 -0.057589 0.000000 0.088542 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8719852610 eV energy without entropy= -688.8719852610 energy(sigma->0) = -688.87198526 d Force = 0.4353404E-02[ 0.201E-02, 0.670E-02] d Energy = 0.5669344E-02-0.132E-02 d Force =-0.4411793E+00[-0.410E+00,-0.472E+00] d Ewald = 0.2659374E+01-0.310E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2085029E-02 (-0.2880436E+00) number of electron 560.0000012 magnetization augmentation part 35.1364230 magnetization free energy = -0.676741697153E+03 energy without entropy= -0.676741697153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.5060846E-02 (-0.6640080E-02) number of electron 560.0000011 magnetization augmentation part 35.1454263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0461 1.0461 free energy = -0.676746757999E+03 energy without entropy= -0.676746757999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.6386046E-03 (-0.1563013E-03) number of electron 560.0000011 magnetization augmentation part 35.1484320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4364 1.0692 1.8036 free energy = -0.676746119395E+03 energy without entropy= -0.676746119395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1535131E-03 (-0.8132135E-04) number of electron 560.0000011 magnetization augmentation part 35.1471900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4316 2.2177 1.0386 1.0386 free energy = -0.676745965882E+03 energy without entropy= -0.676745965882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) :-0.2526307E-05 (-0.1116274E-04) number of electron 560.0000011 magnetization augmentation part 35.1471900 magnetization free energy = -0.676745968408E+03 energy without entropy= -0.676745968408E+03 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160.95039 -0.00283 -0.00004 2.10525 Kinetic 10148.55122 10348.48979 10257.62354 0.07087 0.00183 17.94675 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.31291 -13.95706 -13.85202 -0.00000 0.00000 0.47629 ------------------------------------------------------------------------------------- Total 0.09703 -1.31765 -0.02071 0.00000 0.00000 0.46889 in kB 0.10154 -1.37886 -0.02167 0.00000 0.00000 0.49068 external pressure = -0.43 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 650.00 volume of cell : 1531.05 direct lattice vectors reciprocal lattice vectors 19.634194917 0.000000000 -0.172011106 0.050973215 -0.061107016 0.004755736 9.817097458 8.182366482 -0.086005553 0.000000000 0.122214032 0.000000000 -0.889876067 0.000000000 9.537923923 0.000919273 0.000000000 0.104930386 length of vectors 19.634948379 12.780215988 9.579346125 0.079717960 0.122214032 0.104934413 FORCES 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-.755E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26133 -0.00000 3.90650 -0.002808 0.000000 -0.014875 5.48299 -0.00000 5.45941 0.002808 0.000000 0.014875 2.92834 -0.00000 8.84228 0.012282 0.000000 -0.034648 15.81597 -0.00000 0.52363 -0.012282 0.000000 0.034648 22.70832 5.04730 7.84264 -0.026192 -0.013627 0.017008 15.67020 5.04730 1.35126 0.026192 -0.013627 -0.017008 5.85310 3.13507 1.43727 0.026192 0.013627 -0.017008 12.89122 3.13507 7.92865 -0.026192 0.013627 0.017008 9.37216 -0.00000 4.68296 0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.46361 4.09118 4.72596 0.000000 0.000000 -0.000000 14.28071 4.09118 4.63995 0.000000 0.000000 -0.000000 19.41471 4.05910 2.20786 0.019178 0.088136 -0.012489 18.96381 4.05910 6.98604 -0.019178 0.088136 0.012489 9.14671 4.12326 7.07204 -0.019178 -0.088136 0.012489 9.59761 4.12326 2.29387 0.019178 -0.088136 -0.012489 21.07574 5.40481 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0.037515 0.038929 20.27055 1.81627 5.85019 -0.036840 0.011944 0.034605 18.10797 1.81627 3.34371 0.036840 0.011944 -0.034605 8.29087 6.36610 3.42972 0.036840 -0.011944 -0.034605 10.45345 6.36610 5.93620 -0.036840 -0.011944 0.034605 19.17063 1.60528 6.94161 0.067473 -0.058216 -0.040480 19.20788 1.60528 2.25230 -0.067473 -0.058216 0.040480 9.39078 6.57709 2.33830 -0.067473 0.058216 0.040480 9.35353 6.57709 7.02761 0.067473 0.058216 -0.040480 3.68876 2.04371 3.14178 -0.028098 -0.004270 -0.011649 15.05556 2.04371 6.22413 0.028098 -0.004270 0.011649 24.87266 6.13865 6.13813 0.028098 0.004270 0.011649 13.50585 6.13865 3.05577 -0.028098 0.004270 -0.011649 22.35664 3.20506 2.54998 -0.003463 -0.013906 0.005085 16.02187 3.20506 6.64392 0.003463 -0.013906 -0.005085 6.20477 4.97731 6.72993 0.003463 0.013906 -0.005085 12.53955 4.97731 2.63599 -0.003463 0.013906 0.005085 12.99823 -0.00000 7.59870 -0.056247 0.000000 0.089463 5.74609 -0.00000 1.76722 0.056247 0.000000 -0.089463 12.04675 -0.00000 8.90141 0.051050 0.000000 -0.059772 6.69757 -0.00000 0.46450 -0.051050 0.000000 0.059772 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8860206774 eV energy without entropy= -688.8860206774 energy(sigma->0) = -688.88602068 d Force = 0.1298293E-01[ 0.902E-02, 0.169E-01] d Energy = 0.1403542E-01-0.105E-02 d Force =-0.7188801E+00[-0.705E+00,-0.733E+00] d Ewald = 0.2744834E+01-0.346E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014035 1 .order -0.014043 -0.018254 -0.009833 (g-gl).g = 0.361E-01 g.g = 0.552E-01 gl.gl = 0.537E-01 g(Force) = 0.532E-01 g(Stress)= 0.199E-02 ortho = 0.107E-01 gamma = 0.67193 trial = 0.29287 opt step = 0.63483 (harmonic = 0.63483) maximal distance =0.01961975 next E = -688.891769 (d E = -0.01978) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8835139E-02 (-0.3927832E+00) number of electron 560.0000008 magnetization augmentation part 35.1335037 magnetization free energy = -0.676737130743E+03 energy without entropy= -0.676737130743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.6873750E-02 (-0.9021485E-02) number of electron 560.0000008 magnetization augmentation part 35.1440243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0498 1.0498 free energy = -0.676744004493E+03 energy without entropy= -0.676744004493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.8867327E-03 (-0.2101511E-03) number of electron 560.0000008 magnetization augmentation part 35.1473947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4402 1.0674 1.8130 free energy = -0.676743117760E+03 energy without entropy= -0.676743117760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2149034E-03 (-0.1103777E-03) number of electron 560.0000008 magnetization augmentation part 35.1458569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4343 2.2278 1.0375 1.0375 free energy = -0.676742902857E+03 energy without entropy= -0.676742902857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.3609319E-05 (-0.1576735E-04) number of electron 560.0000008 magnetization augmentation part 35.1458569 magnetization free energy = -0.676742906466E+03 energy without entropy= -0.676742906466E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4904 2 -35.4904 3 -35.1603 4 -35.1603 5 -35.0248 6 -35.0248 7 -35.0248 8 -35.0248 9 -39.2030 10 -39.7908 11 -39.0494 12 -39.0493 13 -38.9480 14 -38.9480 15 -38.9480 16 -38.9480 17 -95.0392 18 -95.0392 19 -95.0392 20 -95.0392 21 -94.8681 22 -94.8681 23 -94.8681 24 -94.8681 25 -93.9472 26 -93.9472 27 -93.5724 28 -93.5724 29 -93.2703 30 -93.2703 31 -93.2703 32 -93.2703 33 -74.4009 34 -74.4009 35 -74.4009 36 -74.4009 37 -74.4933 38 -74.4933 39 -74.4933 40 -74.4933 41 -74.5175 42 -74.5175 43 -74.5175 44 -74.5175 45 -74.6914 46 -74.6914 47 -74.6914 48 -74.6914 49 -74.6122 50 -74.6122 51 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----------------------------------------------------------------------------------------------- 0.265E-10 -.181E-09 -.172E-09 -.346E-12 0.277E-12 0.128E-12 0.266E-13 0.149E-13 -.231E-13 -.146E-11 0.779E-11 -.316E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26311 -0.00000 3.90527 0.006284 0.000000 -0.015803 5.48862 -0.00000 5.45980 -0.006284 0.000000 0.015803 2.92715 -0.00000 8.83863 0.019699 0.000000 -0.033398 15.82457 -0.00000 0.52644 -0.019699 0.000000 0.033398 22.71724 5.04357 7.84061 -0.028302 -0.013766 0.017906 15.67658 5.04357 1.35220 0.028302 -0.013766 -0.017906 5.85553 3.13306 1.43833 0.028302 0.013766 -0.017906 12.89619 3.13306 7.92674 -0.028302 0.013766 0.017906 9.37586 -0.00000 4.68254 -0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.46534 4.08832 4.72560 -0.000000 0.000000 -0.000000 14.28638 4.08832 4.63947 -0.000000 0.000000 -0.000000 19.42217 4.05613 2.20670 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0.033726 -0.069106 12.54370 4.97307 2.63475 0.103900 0.033726 0.069106 13.00377 -0.00000 7.60160 0.017980 0.000000 0.058872 5.74795 -0.00000 1.76347 -0.017980 0.000000 -0.058872 12.05249 -0.00000 8.90055 0.043366 0.000000 -0.025907 6.69923 -0.00000 0.46452 -0.043366 0.000000 0.025907 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8919600391 eV energy without entropy= -688.8919600391 energy(sigma->0) = -688.89196004 d Force = 0.5237807E-02[-0.557E-04, 0.105E-01] d Energy = 0.5939362E-02-0.702E-03 d Force =-0.8043000E+00[-0.785E+00,-0.823E+00] d Ewald = 0.3240396E+01-0.404E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5250592E-03 (-0.2183824E+00) number of electron 560.0000011 magnetization augmentation part 35.1345278 magnetization free energy = -0.676742377798E+03 energy without entropy= -0.676742377798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3532114E-02 (-0.4673052E-02) number of electron 560.0000011 magnetization augmentation part 35.1437883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0224 1.0224 free energy = -0.676745909912E+03 energy without entropy= -0.676745909912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4130930E-03 (-0.1035247E-03) number of electron 560.0000011 magnetization augmentation part 35.1469862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4601 1.0273 1.8930 free energy = -0.676745496819E+03 energy without entropy= -0.676745496819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9327572E-04 (-0.6075678E-04) number of electron 560.0000011 magnetization augmentation part 35.1469862 magnetization free energy = -0.676745403543E+03 energy without entropy= -0.676745403543E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1599 4 -35.1599 5 -35.0251 6 -35.0251 7 -35.0251 8 -35.0251 9 -39.1930 10 -39.7776 11 -39.0407 12 -39.0407 13 -38.9498 14 -38.9498 15 -38.9498 16 -38.9498 17 -95.0381 18 -95.0381 19 -95.0381 20 -95.0381 21 -94.8667 22 -94.8667 23 -94.8667 24 -94.8667 25 -93.9453 26 -93.9453 27 -93.5704 28 -93.5704 29 -93.2705 30 -93.2705 31 -93.2705 32 -93.2705 33 -74.4078 34 -74.4077 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-0.023735 0.070313 16.03319 3.20207 6.64380 -0.102166 -0.023735 -0.070313 6.20944 4.97014 6.72992 -0.102166 0.023735 -0.070313 12.54745 4.97014 2.63453 0.102166 0.023735 0.070313 13.00781 -0.00000 7.60418 0.051728 0.000000 0.034155 5.74908 -0.00000 1.76027 -0.051728 0.000000 -0.034155 12.05693 -0.00000 8.89964 0.028848 0.000000 0.011969 6.69996 -0.00000 0.46481 -0.028848 0.000000 -0.011969 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9023840203 eV energy without entropy= -688.9023840203 energy(sigma->0) = -688.90238402 d Force = 0.9812800E-02[ 0.822E-02, 0.114E-01] d Energy = 0.1042398E-01-0.611E-03 d Force =-0.1655895E+01[-0.164E+01,-0.167E+01] d Ewald = 0.1796404E+01-0.345E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010424 1 .order -0.010060 -0.011668 -0.008451 (g-gl).g = 0.748E-01 g.g = 0.632E-01 gl.gl = 0.552E-01 g(Force) = 0.631E-01 g(Stress)= 0.185E-03 ortho = 0.746E-03 gamma = 1.35697 trial = 0.18160 opt step = 0.65869 (harmonic = 0.65869) maximal distance =0.02917611 next E = -688.913121 (d E = -0.02116) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2660224E-01 (-0.1507155E+01) number of electron 560.0000019 magnetization augmentation part 35.1167128 magnetization free energy = -0.676718894574E+03 energy without entropy= -0.676718894574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2401409E-01 (-0.3240637E-01) number of electron 560.0000019 magnetization augmentation part 35.1423972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0184 1.0184 free energy = -0.676742908661E+03 energy without entropy= -0.676742908661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2915234E-02 (-0.7226138E-03) number of electron 560.0000019 magnetization augmentation part 35.1497897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4596 1.0270 1.8921 free energy = -0.676739993427E+03 energy without entropy= -0.676739993427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6981132E-03 (-0.4408939E-03) number of electron 560.0000019 magnetization augmentation part 35.1469057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 2.1709 1.0105 1.0105 free energy = -0.676739295313E+03 energy without entropy= -0.676739295313E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1674049E-04 (-0.6748005E-04) number of electron 560.0000019 magnetization augmentation part 35.1469057 magnetization free energy = -0.676739312054E+03 energy without entropy= -0.676739312054E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4845 2 -35.4845 3 -35.1573 4 -35.1573 5 -35.0297 6 -35.0297 7 -35.0297 8 -35.0297 9 -39.1670 10 -39.7341 11 -39.0170 12 -39.0170 13 -38.9575 14 -38.9575 15 -38.9575 16 -38.9575 17 -95.0372 18 -95.0372 19 -95.0372 20 -95.0372 21 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-38.1913 105 -38.1911 106 -38.1913 107 -38.6542 108 -38.6542 109 -38.6542 110 -38.6542 111 -38.8830 112 -38.8830 113 -38.8830 114 -38.8830 115 -38.9485 116 -38.9485 117 -38.9485 118 -38.9485 119 -38.6275 120 -38.6275 121 -38.6275 122 -38.6275 123 -38.2655 124 -38.2654 125 -38.2655 126 -38.2654 127 -38.6662 128 -38.6662 129 -38.8510 130 -38.8510 E-fermi : -0.3056 XC(G=0): -8.5299 alpha+bet : -7.7070 Fermi energy: -0.3055515981 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2010 2.00000 2 -28.2010 2.00000 3 -27.8909 2.00000 4 -27.8909 2.00000 5 -27.7594 2.00000 6 -27.7593 2.00000 7 -27.7531 2.00000 8 -27.7531 2.00000 9 -23.4747 2.00000 10 -23.4659 2.00000 11 -23.4063 2.00000 12 -23.4040 2.00000 13 -23.2842 2.00000 14 -23.2773 2.00000 15 -23.2239 2.00000 16 -23.2184 2.00000 17 -20.4099 2.00000 18 -20.3974 2.00000 19 -20.1607 2.00000 20 -20.1430 2.00000 21 -19.9678 2.00000 22 -19.9474 2.00000 23 -19.9024 2.00000 24 -19.8961 2.00000 25 -19.8821 2.00000 26 -19.8709 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0.041809 -0.015786 24.91161 6.12205 6.13962 -0.002131 -0.041809 -0.015786 13.52055 6.12205 3.05102 0.002131 -0.041809 0.015786 22.38815 3.19815 2.54786 0.098310 0.003068 0.073325 16.04401 3.19815 6.64277 -0.098310 0.003068 -0.073325 6.21316 4.96243 6.72886 -0.098310 -0.003068 -0.073325 12.55730 4.96243 2.63395 0.098310 -0.003068 0.073325 13.01843 -0.00000 7.61094 0.142317 0.000000 -0.030674 5.75204 -0.00000 1.75187 -0.142317 0.000000 0.030674 12.06859 -0.00000 8.89723 -0.009008 0.000000 0.112329 6.70187 -0.00000 0.46558 0.009008 0.000000 -0.112329 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9171982926 eV energy without entropy= -688.9171982926 energy(sigma->0) = -688.91719829 d Force = 0.1371094E-01[ 0.584E-02, 0.216E-01] d Energy = 0.1481427E-01-0.110E-02 d Force =-0.4203559E+01[-0.409E+01,-0.432E+01] d Ewald = 0.4882165E+01-0.909E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1026831E-01 (-0.2211313E+00) number of electron 560.0000023 magnetization augmentation part 35.1328453 magnetization free energy = -0.676729027004E+03 energy without entropy= -0.676729027004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3604941E-02 (-0.4767521E-02) number of electron 560.0000023 magnetization augmentation part 35.1422964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0308 1.0308 free energy = -0.676732631945E+03 energy without entropy= -0.676732631945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.4139507E-03 (-0.1055034E-03) number of electron 560.0000023 magnetization augmentation part 35.1455782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 1.0216 1.9167 free energy = -0.676732217995E+03 energy without entropy= -0.676732217995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8924548E-04 (-0.6230929E-04) number of electron 560.0000023 magnetization augmentation part 35.1455782 magnetization free energy = -0.676732128749E+03 energy without entropy= -0.676732128749E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4821 2 -35.4821 3 -35.1559 4 -35.1559 5 -35.0315 6 -35.0315 7 -35.0315 8 -35.0315 9 -39.1566 10 -39.7166 11 -39.0079 12 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0.000000 0.013079 14.86326 -0.00000 6.82384 0.038029 0.000000 -0.013079 2.13825 -0.00000 5.72334 -0.010457 0.000000 -0.028421 16.63742 -0.00000 3.63884 0.010457 0.000000 0.028421 23.12372 6.35585 1.10237 -0.037175 0.005256 0.024567 15.31910 6.35585 8.08766 0.037175 0.005256 -0.024567 5.48553 1.80027 8.17373 0.037175 -0.005256 -0.024567 13.29014 1.80027 1.18845 -0.037175 -0.005256 0.024567 20.22599 3.81336 8.57639 0.019143 0.036224 -0.009478 18.21682 3.81336 0.61364 -0.019143 0.036224 0.009478 8.38325 4.34277 0.69971 -0.019143 -0.036224 0.009478 10.39242 4.34277 8.66247 0.019143 -0.036224 -0.009478 20.70450 4.31440 3.82445 -0.024972 -0.043175 -0.145831 17.73832 4.31440 5.36558 0.024972 -0.043175 0.145831 7.90475 3.84172 5.45166 0.024972 0.043175 0.145831 10.87093 3.84172 3.91052 -0.024972 0.043175 -0.145831 20.54529 5.13081 6.08862 0.020886 0.107206 0.132159 17.89753 5.13081 3.10141 -0.020886 0.107206 -0.132159 8.06396 3.02531 3.18749 -0.020886 -0.107206 -0.132159 10.71172 3.02531 6.17469 0.020886 -0.107206 0.132159 20.65552 6.72258 4.23093 0.120829 -0.098846 0.021392 17.78730 6.72258 4.95910 -0.120829 -0.098846 -0.021392 7.95373 1.43355 5.04518 -0.120829 0.098846 -0.021392 10.82195 1.43355 4.31700 0.120829 0.098846 0.021392 20.19187 1.41747 9.03475 -0.084403 -0.082180 -0.119110 18.25095 1.41747 0.15528 0.084403 -0.082180 0.119110 8.41738 6.73865 0.24135 0.084403 0.082180 0.119110 10.35830 6.73865 9.12083 -0.084403 0.082180 -0.119110 21.08700 3.02589 1.33748 -0.067186 0.046854 0.017536 17.35581 3.02589 7.85256 0.067186 0.046854 -0.017536 7.52224 5.13024 7.93863 0.067186 -0.046854 -0.017536 11.25343 5.13024 1.42355 -0.067186 -0.046854 0.017536 22.60055 5.44960 4.84126 -0.092489 0.111209 -0.000367 15.84227 5.44960 4.34877 0.092489 0.111209 0.000367 6.00869 2.70652 4.43484 0.092489 -0.111209 0.000367 12.76698 2.70652 4.92734 -0.092489 -0.111209 -0.000367 3.40267 2.70592 0.13123 -0.008570 0.050181 -0.041193 15.37301 2.70592 9.23095 0.008570 0.050181 0.041193 25.20658 5.45020 9.14487 0.008570 -0.050181 0.041193 13.23624 5.45020 0.04516 -0.008570 -0.050181 -0.041193 0.78376 -0.00000 2.13397 0.153568 0.000000 0.229205 17.99191 -0.00000 7.22821 -0.153568 0.000000 -0.229205 9.80834 -0.00000 6.69513 0.003279 0.000000 -0.008712 8.96734 -0.00000 2.66705 -0.003279 0.000000 0.008712 3.57626 2.84843 6.15407 0.041319 -0.120949 0.075249 15.19941 2.84843 3.20811 -0.041319 -0.120949 -0.075249 25.03298 5.30769 3.12204 -0.041319 0.120949 -0.075249 13.40983 5.30769 6.06799 0.041319 0.120949 0.075249 20.09925 5.87803 1.47881 -0.014804 0.013861 0.001853 18.34357 5.87803 7.71122 0.014804 0.013861 -0.001853 8.51000 2.27809 7.79730 0.014804 -0.013861 -0.001853 10.26568 2.27809 1.56488 -0.014804 -0.013861 0.001853 19.48608 2.19148 6.20914 -0.051842 0.013053 0.014634 18.95674 2.19148 2.98089 0.051842 0.013053 -0.014634 9.12317 5.96465 3.06697 0.051842 -0.013053 -0.014634 9.65251 5.96465 6.29521 -0.051842 -0.013053 0.014634 3.56261 3.01386 3.22682 -0.113761 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3.68987 2.03723 3.13612 0.004926 0.079933 0.024137 15.08580 2.03723 6.22606 -0.004926 0.079933 -0.024137 24.91937 6.11889 6.13998 -0.004926 -0.079933 -0.024137 13.52344 6.11889 3.05005 0.004926 -0.079933 0.024137 22.39465 3.19664 2.54765 0.097432 0.012800 0.075059 16.04816 3.19664 6.64238 -0.097432 0.012800 -0.075059 6.21459 4.95948 6.72845 -0.097432 -0.012800 -0.075059 12.56108 4.95948 2.63373 0.097432 -0.012800 0.075059 13.02250 -0.00000 7.61353 0.177346 0.000000 -0.055438 5.75317 -0.00000 1.74864 -0.177346 0.000000 0.055438 12.07307 -0.00000 8.89630 -0.023876 0.000000 0.150787 6.70261 -0.00000 0.46588 0.023876 0.000000 -0.150787 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9180515031 eV energy without entropy= -688.9180515031 energy(sigma->0) = -688.91805150 d Force = 0.5280346E-03[-0.118E-02, 0.224E-02] d Energy = 0.8532104E-03-0.325E-03 d Force =-0.1546510E+01[-0.153E+01,-0.156E+01] d Ewald = 0.1938204E+01-0.348E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5198129E-03 (-0.3339704E+00) number of electron 560.0000027 magnetization augmentation part 35.1329125 magnetization free energy = -0.676731698182E+03 energy without entropy= -0.676731698182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5444604E-02 (-0.7059557E-02) number of electron 560.0000027 magnetization augmentation part 35.1435045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9868 0.9868 free energy = -0.676737142786E+03 energy without entropy= -0.676737142786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6209635E-03 (-0.1646242E-03) number of electron 560.0000027 magnetization augmentation part 35.1464104 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 0.9994 1.9392 free energy = -0.676736521822E+03 energy without entropy= -0.676736521822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1431330E-03 (-0.9997270E-04) number of electron 560.0000027 magnetization augmentation part 35.1450420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4251 2.2152 1.0301 1.0301 free energy = -0.676736378689E+03 energy without entropy= -0.676736378689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) : 0.6890186E-06 (-0.1533320E-04) number of electron 560.0000027 magnetization augmentation part 35.1450420 magnetization free energy = -0.676736378000E+03 energy without entropy= -0.676736378000E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4821 2 -35.4821 3 -35.1574 4 -35.1574 5 -35.0339 6 -35.0338 7 -35.0339 8 -35.0338 9 -39.1551 10 -39.6955 11 -39.0105 12 -39.0105 13 -38.9584 14 -38.9584 15 -38.9584 16 -38.9584 17 -95.0388 18 -95.0388 19 -95.0388 20 -95.0388 21 -94.8569 22 -94.8569 23 -94.8569 24 -94.8569 25 -93.9279 26 -93.9279 27 -93.5549 28 -93.5549 29 -93.2715 30 -93.2715 31 -93.2715 32 -93.2715 33 -74.4369 34 -74.4369 35 -74.4369 36 -74.4369 37 -74.4793 38 -74.4793 39 -74.4793 40 -74.4793 41 -74.5511 42 -74.5511 43 -74.5511 44 -74.5511 45 -74.7005 46 -74.7005 47 -74.7005 48 -74.7005 49 -74.5626 50 -74.5626 51 -74.5626 52 -74.5626 53 -74.4995 54 -74.4995 55 -74.4995 56 -74.4995 57 -74.6177 58 -74.6176 59 -74.6177 60 -74.6176 61 -74.1734 62 -74.1734 63 -74.1734 64 -74.1734 65 -75.6791 66 -75.6791 67 -75.1474 68 -75.1474 69 -75.1942 70 -75.1942 71 -75.1942 72 -75.1942 73 -74.8376 74 -74.8376 75 -74.8376 76 -74.8376 77 -75.2150 78 -75.2150 79 -75.2150 80 -75.2150 81 -75.0490 82 -75.0489 83 -75.0490 84 -75.0489 85 -75.1435 86 -75.1435 87 -38.9401 88 -38.9401 89 -39.4491 90 -39.4491 91 -38.1501 92 -38.1501 93 -39.2750 94 -39.2750 95 -38.2770 96 -38.2771 97 -38.2770 98 -38.2771 99 -38.8383 100 -38.8383 101 -38.8383 102 -38.8383 103 -38.1908 104 -38.1910 105 -38.1908 106 -38.1910 107 -38.6325 108 -38.6325 109 -38.6325 110 -38.6325 111 -38.8650 112 -38.8650 113 -38.8650 114 -38.8650 115 -38.9397 116 -38.9397 117 -38.9397 118 -38.9397 119 -38.6094 120 -38.6094 121 -38.6094 122 -38.6094 123 -38.2894 124 -38.2894 125 -38.2894 126 -38.2894 127 -38.6565 128 -38.6565 129 -38.8420 130 -38.8420 E-fermi : -0.2992 XC(G=0): -8.5332 alpha+bet : -7.7124 Fermi energy: -0.2991622904 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1990 2.00000 2 -28.1990 2.00000 3 -27.8911 2.00000 4 -27.8911 2.00000 5 -27.7637 2.00000 6 -27.7637 2.00000 7 -27.7575 2.00000 8 -27.7574 2.00000 9 -23.4840 2.00000 10 -23.4752 2.00000 11 -23.4154 2.00000 12 -23.4131 2.00000 13 -23.2775 2.00000 14 -23.2705 2.00000 15 -23.2170 2.00000 16 -23.2115 2.00000 17 -20.3880 2.00000 18 -20.3752 2.00000 19 -20.1288 2.00000 20 -20.1117 2.00000 21 -19.9575 2.00000 22 -19.9370 2.00000 23 -19.9051 2.00000 24 -19.8998 2.00000 25 -19.8747 2.00000 26 -19.8629 2.00000 27 -19.8060 2.00000 28 -19.8054 2.00000 29 -19.7308 2.00000 30 -19.7260 2.00000 31 -19.7132 2.00000 32 -19.7115 2.00000 33 -19.6725 2.00000 34 -19.6712 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1.44296 0.052002 -0.000000 0.033987 1.77991 -0.00000 2.05048 -0.161550 -0.000000 -0.009620 17.00131 -0.00000 7.31060 0.161550 -0.000000 0.009620 0.65764 -0.00000 3.10404 -0.022986 -0.000000 -0.216456 18.12357 -0.00000 6.25704 0.022986 -0.000000 0.216456 10.75680 -0.00000 7.04531 -0.038362 -0.000000 0.104906 8.02441 -0.00000 2.31578 0.038362 -0.000000 -0.104906 9.26928 -0.00000 7.49929 0.043867 -0.000000 -0.050613 9.51194 -0.00000 1.86179 -0.043867 -0.000000 0.050613 4.20834 2.49375 6.85771 -0.023233 0.031879 -0.040762 14.57287 2.49375 2.50337 0.023233 0.031879 0.040762 24.40968 5.65665 2.41663 0.023233 -0.031879 0.040762 14.04515 5.65665 6.77097 -0.023233 -0.031879 -0.040762 3.01474 2.07697 5.90052 0.023987 -0.015914 -0.030188 15.76648 2.07697 3.46056 -0.023987 -0.015914 0.030188 25.60329 6.07343 3.37382 -0.023987 0.015914 0.030188 12.85155 6.07343 5.81378 0.023987 0.015914 -0.030188 21.06663 5.90065 1.22926 0.058339 -0.035581 -0.083134 17.38821 5.90065 7.95834 -0.058339 -0.035581 0.083134 7.55140 2.24975 8.04508 -0.058339 0.035581 0.083134 11.22982 2.24975 1.31600 0.058339 0.035581 -0.083134 20.07648 6.39430 2.31225 0.026649 -0.018405 0.065959 18.37836 6.39430 6.87535 -0.026649 -0.018405 -0.065959 8.54155 1.75610 6.96209 -0.026649 0.018405 -0.065959 10.23967 1.75610 2.39899 0.026649 0.018405 0.065959 20.30908 1.81384 5.81702 -0.008182 0.037461 -0.011073 18.14575 1.81384 3.37058 0.008182 0.037461 0.011073 8.30894 6.33656 3.45732 0.008182 -0.037461 0.011073 10.47227 6.33656 5.90376 -0.008182 -0.037461 -0.011073 19.25528 1.58406 6.93923 0.023582 -0.033386 -0.003247 19.19955 1.58406 2.24837 -0.023582 -0.033386 0.003247 9.36274 6.56634 2.33511 -0.023582 0.033386 0.003247 9.41847 6.56634 7.02597 0.023582 0.033386 -0.003247 3.68985 2.03623 3.13518 0.008816 0.079677 0.025561 15.09137 2.03623 6.22590 -0.008816 0.079677 -0.025561 24.92818 6.11417 6.13916 -0.008816 -0.079677 -0.025561 13.52666 6.11417 3.04844 0.008816 -0.079677 0.025561 22.40303 3.19481 2.54675 0.026333 0.035723 0.035886 16.05181 3.19481 6.64085 -0.026333 0.035723 -0.035886 6.21500 4.95559 6.72759 -0.026333 -0.035723 -0.035886 12.56622 4.95559 2.63349 0.026333 -0.035723 0.035886 13.02832 -0.00000 7.61618 0.130004 -0.000000 -0.061235 5.75290 -0.00000 1.74490 -0.130004 -0.000000 0.061235 12.07763 -0.00000 8.89650 -0.044315 -0.000000 0.109160 6.70358 -0.00000 0.46458 0.044315 -0.000000 -0.109160 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9314499784 eV energy without entropy= -688.9314499784 energy(sigma->0) = -688.93144998 d Force = 0.1265984E-01[ 0.109E-01, 0.144E-01] d Energy = 0.1339848E-01-0.739E-03 d Force =-0.1896753E+00[-0.167E+00,-0.212E+00] d Ewald = 0.3571635E+01-0.376E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013398 1 .order -0.013050 -0.014823 -0.011277 (g-gl).g = 0.832E-01 g.g = 0.942E-01 gl.gl = 0.632E-01 g(Force) = 0.923E-01 g(Stress)= 0.189E-02 ortho =-0.621E-02 gamma = 1.31604 trial = 0.17224 opt step = 0.68896 (harmonic = 0.72007) maximal distance =0.04108143 next E = -688.949035 (d E = -0.03098) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5478015E-01 (-0.2997969E+01) number of electron 560.0000041 magnetization augmentation part 35.1110207 magnetization free energy = -0.676681598537E+03 energy without entropy= -0.676681598537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4878202E-01 (-0.6365117E-01) number of electron 560.0000041 magnetization augmentation part 35.1450613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9726 0.9726 free energy = -0.676730380555E+03 energy without entropy= -0.676730380555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5579918E-02 (-0.1451596E-02) number of electron 560.0000041 magnetization augmentation part 35.1517668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 1.0051 1.9281 free energy = -0.676724800637E+03 energy without entropy= -0.676724800637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1431567E-02 (-0.8855381E-03) number of electron 560.0000041 magnetization augmentation part 35.1471796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 2.2058 1.0277 1.0277 free energy = -0.676723369070E+03 energy without entropy= -0.676723369070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1653763E-04 (-0.1481643E-03) number of electron 560.0000041 magnetization augmentation part 35.1451138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 2.3578 0.8462 1.1106 1.1106 free energy = -0.676723352532E+03 energy without entropy= -0.676723352532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.1283980E-04 (-0.2454554E-04) number of electron 560.0000041 magnetization augmentation part 35.1451138 magnetization free energy = -0.676723365372E+03 energy without entropy= -0.676723365372E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4832 2 -35.4832 3 -35.1614 4 -35.1614 5 -35.0385 6 -35.0385 7 -35.0385 8 -35.0385 9 -39.1527 10 -39.6339 11 -39.0224 12 -39.0224 13 -38.9472 14 -38.9472 15 -38.9472 16 -38.9472 17 -95.0448 18 -95.0448 19 -95.0448 20 -95.0448 21 -94.8482 22 -94.8482 23 -94.8482 24 -94.8482 25 -93.9164 26 -93.9164 27 -93.5436 28 -93.5436 29 -93.2707 30 -93.2707 31 -93.2707 32 -93.2707 33 -74.4077 34 -74.4077 35 -74.4077 36 -74.4077 37 -74.4752 38 -74.4752 39 -74.4752 40 -74.4752 41 -74.5530 42 -74.5531 43 -74.5530 44 -74.5531 45 -74.7289 46 -74.7289 47 -74.7289 48 -74.7289 49 -74.5402 50 -74.5402 51 -74.5402 52 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XC(G=0): -8.5382 alpha+bet : -7.7206 Fermi energy: -0.2897255990 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2004 2.00000 2 -28.2004 2.00000 3 -27.8948 2.00000 4 -27.8947 2.00000 5 -27.7679 2.00000 6 -27.7679 2.00000 7 -27.7618 2.00000 8 -27.7617 2.00000 9 -23.5001 2.00000 10 -23.4913 2.00000 11 -23.4316 2.00000 12 -23.4292 2.00000 13 -23.2538 2.00000 14 -23.2466 2.00000 15 -23.1931 2.00000 16 -23.1875 2.00000 17 -20.3953 2.00000 18 -20.3829 2.00000 19 -20.0676 2.00000 20 -20.0505 2.00000 21 -19.9346 2.00000 22 -19.9338 2.00000 23 -19.9314 2.00000 24 -19.9120 2.00000 25 -19.8641 2.00000 26 -19.8564 2.00000 27 -19.8321 2.00000 28 -19.8298 2.00000 29 -19.7642 2.00000 30 -19.7619 2.00000 31 -19.7073 2.00000 32 -19.7018 2.00000 33 -19.6814 2.00000 34 -19.6752 2.00000 35 -19.6206 2.00000 36 -19.5970 2.00000 37 -19.4284 2.00000 38 -19.4233 2.00000 39 -19.3308 2.00000 40 -19.3094 2.00000 41 -19.2584 2.00000 42 -19.2470 2.00000 43 -19.2224 2.00000 44 -19.2219 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2636086E-02 (-0.7453906E+00) number of electron 560.0000051 magnetization augmentation part 35.1323568 magnetization free energy = -0.676720716446E+03 energy without entropy= -0.676720716446E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1250379E-01 (-0.1601235E-01) number of electron 560.0000051 magnetization augmentation part 35.1395677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9640 0.9640 free energy = -0.676733220240E+03 energy without entropy= -0.676733220240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1479254E-02 (-0.3568262E-03) number of electron 560.0000051 magnetization augmentation part 35.1415967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4196 1.0435 1.7957 free energy = -0.676731740986E+03 energy without entropy= -0.676731740986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4174152E-03 (-0.2528478E-03) number of electron 560.0000051 magnetization augmentation part 35.1409492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4058 2.1556 1.0310 1.0310 free energy = -0.676731323571E+03 energy without entropy= -0.676731323571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1758045E-04 (-0.4071803E-04) number of electron 560.0000051 magnetization augmentation part 35.1409492 magnetization free energy = -0.676731305991E+03 energy without entropy= -0.676731305991E+03 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27729 -0.00000 3.89076 0.062580 -0.000000 -0.010116 5.52999 -0.00000 5.46607 -0.062580 -0.000000 0.010116 2.91705 -0.00000 8.80697 0.018130 -0.000000 -0.022447 15.89023 -0.00000 0.54985 -0.018130 -0.000000 0.022447 22.78147 5.00832 7.82338 -0.014137 -0.005765 0.019023 15.73015 5.00832 1.35316 0.014137 -0.005765 -0.019023 5.87798 3.11687 1.44330 0.014137 0.005765 -0.019023 12.92930 3.11687 7.91352 -0.014137 0.005765 0.019023 9.40364 -0.00000 4.67841 0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.47755 4.06260 4.72348 0.000000 -0.000000 0.000000 14.32973 4.06260 4.63334 0.000000 -0.000000 -0.000000 19.48575 4.04017 2.19604 0.010586 -0.031615 0.034201 19.02588 4.04017 6.98051 -0.010586 -0.031615 -0.034201 9.17371 4.08502 7.07064 -0.010586 0.031615 -0.034201 9.63357 4.08502 2.28618 0.010586 0.031615 0.034201 21.14485 5.36177 4.73128 -0.013421 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-0.000000 -0.030356 6.70975 -0.00000 0.45878 0.111332 -0.000000 0.030356 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9624968963 eV energy without entropy= -688.9624968963 energy(sigma->0) = -688.96249690 d Force = 0.1603698E-01[ 0.129E-01, 0.191E-01] d Energy = 0.1671648E-01-0.679E-03 d Force = 0.1316228E+01[ 0.137E+01, 0.126E+01] d Ewald = 0.4862897E+01-0.355E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016716 1 .order -0.016795 -0.020380 -0.013211 (g-gl).g = 0.103E+00 g.g = 0.104E+00 gl.gl = 0.942E-01 g(Force) = 0.102E+00 g(Stress)= 0.215E-02 ortho =-0.112E-01 gamma = 1.09006 trial = 0.22263 opt step = 0.63293 (harmonic = 0.63293) maximal distance =0.04169395 next E = -688.974750 (d E = -0.02897) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4104570E-01 (-0.2525490E+01) number of electron 560.0000064 magnetization augmentation part 35.1181088 magnetization free energy = -0.676690277870E+03 energy without entropy= -0.676690277870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4227969E-01 (-0.5418422E-01) number of electron 560.0000064 magnetization augmentation part 35.1326812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9613 0.9613 free energy = -0.676732557557E+03 energy without entropy= -0.676732557557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.5022015E-02 (-0.1196944E-02) number of electron 560.0000064 magnetization augmentation part 35.1350310 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4183 1.0455 1.7910 free energy = -0.676727535542E+03 energy without entropy= -0.676727535542E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1434960E-02 (-0.8336488E-03) number of electron 560.0000064 magnetization augmentation part 35.1333927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 2.1751 1.0327 1.0327 free energy = -0.676726100582E+03 energy without entropy= -0.676726100582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.5524541E-04 (-0.1358420E-03) number of electron 560.0000064 magnetization augmentation part 35.1330749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3550 2.3926 1.1032 1.1032 0.8212 free energy = -0.676726045337E+03 energy without entropy= -0.676726045337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) :-0.1917889E-04 (-0.2475550E-04) number of electron 560.0000064 magnetization augmentation part 35.1330749 magnetization free energy = -0.676726064516E+03 energy without entropy= -0.676726064516E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4753 2 -35.4753 3 -35.1710 4 -35.1710 5 -35.0274 6 -35.0274 7 -35.0274 8 -35.0274 9 -39.1391 10 -39.6102 11 -39.0365 12 -39.0365 13 -38.9638 14 -38.9638 15 -38.9638 16 -38.9638 17 -95.0632 18 -95.0632 19 -95.0632 20 -95.0632 21 -94.8537 22 -94.8537 23 -94.8537 24 -94.8537 25 -93.8770 26 -93.8770 27 -93.5430 28 -93.5430 29 -93.2601 30 -93.2601 31 -93.2601 32 -93.2601 33 -74.4007 34 -74.4007 35 -74.4007 36 -74.4007 37 -74.5296 38 -74.5296 39 -74.5296 40 -74.5296 41 -74.5497 42 -74.5497 43 -74.5497 44 -74.5497 45 -74.7326 46 -74.7326 47 -74.7326 48 -74.7326 49 -74.5927 50 -74.5927 51 -74.5927 52 -74.5927 53 -74.5171 54 -74.5170 55 -74.5171 56 -74.5170 57 -74.6446 58 -74.6446 59 -74.6446 60 -74.6446 61 -74.1399 62 -74.1399 63 -74.1399 64 -74.1399 65 -75.6093 66 -75.6093 67 -74.9855 68 -74.9855 69 -75.2010 70 -75.2010 71 -75.2010 72 -75.2010 73 -74.7934 74 -74.7934 75 -74.7934 76 -74.7934 77 -75.2054 78 -75.2054 79 -75.2054 80 -75.2054 81 -75.0744 82 -75.0744 83 -75.0744 84 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---------------------------------------- Number of pair interactions contributing to vdW energy: 2923360 Edisp (eV): -12.24701 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1132.34431 1132.34431 1132.34431 Ewald -5151.61126 -8002.98483 -7483.55973 0.00000 -0.00000 399.59734 Hartree 5977.75812 4053.22277 4305.95406 0.00004 0.00010 337.69716 E(xc) -2508.20422 -2513.34541 -2511.06694 0.00045 0.00003 0.83194 Local -9068.88819 -4489.63308 -5136.40272 0.00346 -0.00013 -747.76413 n-local -684.80855 -693.29737 -689.33407 0.00368 -0.00374 -2.47377 augment 156.35360 168.62186 159.45792 -0.00117 0.00044 1.63200 Kinetic 10160.32111 10361.05671 10236.71792 0.07080 0.00104 9.65454 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.47817 -14.18833 -13.95225 -0.00000 0.00000 0.45435 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9730726155 eV energy without entropy= -688.9730726155 energy(sigma->0) = -688.97307262 d Force = 0.1203009E-01[ 0.224E-03, 0.238E-01] d Energy = 0.1057572E-01 0.145E-02 d Force = 0.2690746E+01[ 0.287E+01, 0.251E+01] d Ewald = 0.9228788E+01-0.654E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7705734E-02 (-0.1382646E+01) number of electron 560.0000057 magnetization augmentation part 35.1256471 magnetization free energy = -0.676718339603E+03 energy without entropy= -0.676718339603E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2409536E-01 (-0.2911108E-01) number of electron 560.0000057 magnetization augmentation part 35.1260533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9878 0.9878 free energy = -0.676742434967E+03 energy without entropy= -0.676742434967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2439839E-02 (-0.5845719E-03) number of electron 560.0000057 magnetization augmentation part 35.1277673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5234 0.9926 2.0543 free energy = -0.676739995128E+03 energy without entropy= -0.676739995128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6240431E-03 (-0.4772010E-03) number of electron 560.0000057 magnetization augmentation part 35.1288545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3772 2.2314 0.9501 0.9501 free energy = -0.676739371085E+03 energy without entropy= -0.676739371085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1285467E-04 (-0.7674013E-04) number of electron 560.0000057 magnetization augmentation part 35.1288545 magnetization free energy = -0.676739358230E+03 energy without entropy= -0.676739358230E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4722 2 -35.4722 3 -35.1795 4 -35.1795 5 -35.0355 6 -35.0355 7 -35.0355 8 -35.0355 9 -39.1348 10 -39.5693 11 -39.0303 12 -39.0303 13 -38.9761 14 -38.9761 15 -38.9761 16 -38.9761 17 -95.0729 18 -95.0729 19 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4.17718 -0.023249 -0.012060 0.021982 17.84919 6.66869 4.98634 0.023249 -0.012060 -0.021982 7.97993 1.43354 5.08119 0.023249 0.012060 -0.021982 10.85546 1.43354 4.27203 -0.023249 0.012060 0.021982 20.24486 1.40303 8.99738 0.017456 0.040775 -0.041929 18.32905 1.40303 0.16614 -0.017456 0.040775 0.041929 8.45979 6.69920 0.26099 -0.017456 -0.040775 0.041929 10.37560 6.69920 9.09223 0.017456 -0.040775 -0.041929 21.15041 2.98430 1.32685 -0.004240 0.009054 -0.097989 17.42350 2.98430 7.83667 0.004240 0.009054 0.097989 7.55424 5.11794 7.93153 0.004240 -0.009054 0.097989 11.28115 5.11794 1.42170 -0.004240 -0.009054 -0.097989 22.66449 5.41758 4.81274 0.017099 -0.022822 0.026458 15.90942 5.41758 4.35078 -0.017099 -0.022822 -0.026458 6.04015 2.68466 4.44563 -0.017099 0.022822 -0.026458 12.79523 2.68466 4.90760 0.017099 0.022822 0.026458 3.39691 2.69249 0.12631 -0.059139 -0.028957 0.013993 15.43848 2.69249 9.22691 0.059139 -0.028957 -0.013993 25.30774 5.40974 9.13206 0.059139 0.028957 -0.013993 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6.05621 3.37343 -0.041955 0.015301 -0.005963 12.90501 6.05621 5.79009 0.041955 0.015301 0.005963 21.15472 5.84409 1.20183 -0.029913 0.013302 -0.058855 17.41919 5.84409 7.96170 0.029913 0.013302 0.058855 7.54993 2.25815 8.05655 0.029913 -0.013302 0.058855 11.28546 2.25815 1.29668 -0.029913 -0.013302 -0.058855 20.23176 6.34492 2.34192 0.052933 0.020876 0.025833 18.34215 6.34492 6.82160 -0.052933 0.020876 -0.025833 8.47289 1.75732 6.91645 -0.052933 -0.020876 -0.025833 10.36250 1.75732 2.43678 0.052933 -0.020876 0.025833 20.36638 1.81607 5.75948 0.019870 0.052012 -0.062669 18.20753 1.81607 3.40404 -0.019870 0.052012 0.062669 8.33827 6.28617 3.49889 -0.019870 -0.052012 0.062669 10.49711 6.28617 5.85434 0.019870 -0.052012 -0.062669 19.38653 1.54988 6.93010 -0.001759 0.019943 0.045297 19.18737 1.54988 2.23342 0.001759 0.019943 -0.045297 9.31811 6.55236 2.32827 0.001759 -0.019943 -0.045297 9.51727 6.55236 7.02496 -0.001759 -0.019943 0.045297 3.69247 2.02794 3.12944 0.052459 -0.093757 0.013228 15.14291 2.02794 6.22379 -0.052459 -0.093757 -0.013228 25.01217 6.07430 6.12894 -0.052459 0.093757 -0.013228 13.56173 6.07430 3.03459 0.052459 0.093757 0.013228 22.47651 3.18496 2.53197 0.027082 0.051495 0.036081 16.09740 3.18496 6.63155 -0.027082 0.051495 -0.036081 6.22814 4.91728 6.72641 -0.027082 -0.051495 -0.036081 12.60725 4.91728 2.62682 0.027082 -0.051495 0.036081 13.08145 -0.00000 7.63638 0.065387 -0.000000 -0.091489 5.75393 -0.00000 1.71685 -0.065387 -0.000000 0.091489 12.11413 -0.00000 8.89964 -0.085299 -0.000000 0.042813 6.72125 -0.00000 0.45359 0.085299 -0.000000 -0.042813 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9935830786 eV energy without entropy= -688.9935830786 energy(sigma->0) = -688.99358308 d Force = 0.2145382E-01[ 0.104E-01, 0.325E-01] d Energy = 0.2051046E-01 0.943E-03 d Force =-0.2015074E+01[-0.197E+01,-0.206E+01] d Ewald = 0.6157644E+00-0.263E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020510 1 .order -0.020445 -0.030766 -0.010124 (g-gl).g = 0.926E-01 g.g = 0.108E+00 gl.gl = 0.104E+00 g(Force) = 0.106E+00 g(Stress)= 0.133E-02 ortho =-0.737E-02 gamma = 0.89276 trial = 0.30469 opt step = 0.45413 (harmonic = 0.45413) maximal distance =0.02743994 next E = -688.996001 (d E = -0.02293) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6284175E-02 (-0.3323452E+00) number of electron 560.0000048 magnetization augmentation part 35.1239491 magnetization free energy = -0.676733086910E+03 energy without entropy= -0.676733086909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.5896649E-02 (-0.7066541E-02) number of electron 560.0000048 magnetization augmentation part 35.1237794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9957 0.9957 free energy = -0.676738983559E+03 energy without entropy= -0.676738983559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.5838364E-03 (-0.1392671E-03) number of electron 560.0000048 magnetization augmentation part 35.1250906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5360 0.9825 2.0894 free energy = -0.676738399723E+03 energy without entropy= -0.676738399723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1357530E-03 (-0.1167579E-03) number of electron 560.0000048 magnetization augmentation part 35.1257561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3892 2.2361 0.9657 0.9657 free energy = -0.676738263970E+03 energy without entropy= -0.676738263970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.6252019E-05 (-0.1887270E-04) number of electron 560.0000048 magnetization augmentation part 35.1257561 magnetization free energy = -0.676738257718E+03 energy without entropy= -0.676738257718E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.018839 -0.049465 -0.062361 19.39937 1.54703 6.92897 -0.004270 0.003998 0.068971 19.18634 1.54703 2.23157 0.004270 0.003998 -0.068971 9.31380 6.55122 2.32747 0.004270 -0.003998 -0.068971 9.52683 6.55122 7.02487 -0.004270 -0.003998 0.068971 3.69316 2.02608 3.12899 0.042783 -0.023167 0.018178 15.14748 2.02608 6.22335 -0.042783 -0.023167 -0.018178 25.02001 6.07216 6.12745 -0.042783 0.023167 -0.018178 13.56570 6.07216 3.03309 0.042783 0.023167 0.018178 22.48344 3.18485 2.53000 0.039346 0.046468 0.042720 16.10227 3.18485 6.63055 -0.039346 0.046468 -0.042720 6.22973 4.91339 6.72645 -0.039346 -0.046468 -0.042720 12.61091 4.91339 2.62589 0.039346 -0.046468 0.042720 13.08626 -0.00000 7.63760 0.123278 -0.000000 -0.092943 5.75438 -0.00000 1.71474 -0.123278 -0.000000 0.092943 12.11667 -0.00000 8.89957 -0.069140 -0.000000 0.094829 6.72397 -0.00000 0.45277 0.069140 -0.000000 -0.094829 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9959139612 eV energy without entropy= -688.9959139612 energy(sigma->0) = -688.99591396 d Force = 0.2345142E-02[-0.405E-03, 0.510E-02] d Energy = 0.2330883E-02 0.143E-04 d Force =-0.9531265E+00[-0.943E+00,-0.963E+00] d Ewald = 0.3401732E+00-0.129E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4805839E-02 (-0.2455494E+00) number of electron 560.0000037 magnetization augmentation part 35.1288105 magnetization free energy = -0.676743069808E+03 energy without entropy= -0.676743069808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4427312E-02 (-0.5256026E-02) number of electron 560.0000037 magnetization augmentation part 35.1251076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0274 1.0274 free energy = -0.676747497120E+03 energy without entropy= -0.676747497120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4784004E-03 (-0.1100187E-03) number of electron 560.0000037 magnetization augmentation part 35.1275387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4469 1.0259 1.8678 free energy = -0.676747018720E+03 energy without entropy= -0.676747018720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.9078765E-04 (-0.7244870E-04) number of electron 560.0000037 magnetization augmentation part 35.1275387 magnetization free energy = -0.676746927932E+03 energy without entropy= -0.676746927932E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4751 2 -35.4751 3 -35.1861 4 -35.1861 5 -35.0417 6 -35.0417 7 -35.0417 8 -35.0417 9 -39.1353 10 -39.5453 11 -39.0313 12 -39.0313 13 -38.9859 14 -38.9859 15 -38.9859 16 -38.9859 17 -95.0767 18 -95.0767 19 -95.0767 20 -95.0767 21 -94.8404 22 -94.8404 23 -94.8404 24 -94.8404 25 -93.8849 26 -93.8849 27 -93.5359 28 -93.5359 29 -93.2644 30 -93.2644 31 -93.2644 32 -93.2644 33 -74.3862 34 -74.3862 35 -74.3862 36 -74.3862 37 -74.5435 38 -74.5436 39 -74.5435 40 -74.5436 41 -74.5898 42 -74.5898 43 -74.5898 44 -74.5898 45 -74.7381 46 -74.7381 47 -74.7381 48 -74.7381 49 -74.5702 50 -74.5702 51 -74.5702 52 -74.5702 53 -74.4943 54 -74.4943 55 -74.4943 56 -74.4943 57 -74.6442 58 -74.6442 59 -74.6442 60 -74.6442 61 -74.1620 62 -74.1620 63 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29590 -0.00000 3.87650 0.078692 -0.000000 -0.004530 5.55010 -0.00000 5.47228 -0.078692 -0.000000 0.004530 2.90925 -0.00000 8.78935 0.028472 -0.000000 -0.011642 15.93676 -0.00000 0.55944 -0.028472 -0.000000 0.011642 22.82702 4.98703 7.80837 0.001150 -0.000183 0.022204 15.77162 4.98703 1.34478 -0.001150 -0.000183 -0.022204 5.89530 3.10817 1.44260 -0.001150 0.000183 -0.022204 12.95070 3.10817 7.90619 0.001150 0.000183 0.022204 9.42300 -0.00000 4.67439 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.48484 4.04760 4.72330 -0.000000 -0.000000 -0.000000 14.36116 4.04760 4.62548 -0.000000 -0.000000 -0.000000 19.53438 4.02884 2.18320 -0.046652 -0.060344 -0.037847 19.06427 4.02884 6.96994 0.046652 -0.060344 0.037847 9.18795 4.06637 7.06776 0.046652 0.060344 0.037847 9.65806 4.06637 2.28102 -0.046652 0.060344 -0.037847 21.18913 5.33504 4.71276 0.037326 0.040659 0.015456 17.40952 5.33504 4.44039 -0.037326 0.040659 -0.015456 7.53320 2.76017 4.53821 -0.037326 -0.040659 -0.015456 11.31281 2.76017 4.81057 0.037326 -0.040659 0.015456 16.92202 2.72974 9.21814 0.024763 0.036572 0.045588 21.67663 2.72974 -0.06499 -0.024763 0.036572 -0.045588 11.80031 5.36547 0.03283 -0.024763 -0.036572 -0.045588 7.04570 5.36547 9.31595 0.024763 -0.036572 0.045588 3.93232 -0.00000 2.53596 0.000498 -0.000000 -0.035453 14.91369 -0.00000 6.81282 -0.000498 -0.000000 0.035453 2.14561 -0.00000 5.65884 0.008522 -0.000000 0.015904 16.70040 -0.00000 3.68994 -0.008522 -0.000000 -0.015904 23.23002 6.30390 1.06658 0.018013 -0.012944 0.013340 15.36863 6.30390 8.08657 -0.018013 -0.012944 -0.013340 5.49231 1.79131 8.18438 -0.018013 0.012944 -0.013340 13.35370 1.79131 1.16440 0.018013 0.012944 0.013340 20.28631 3.80406 8.58052 -0.023405 0.043539 -0.047544 18.31234 3.80406 0.57262 0.023405 0.043539 0.047544 8.43602 4.29115 0.67044 0.023405 -0.043539 0.047544 10.40999 4.29115 8.67834 -0.023405 -0.043539 -0.047544 20.78395 4.25006 3.80284 0.025913 0.018668 0.087105 17.81470 4.25006 5.35031 -0.025913 0.018668 -0.087105 7.93838 3.84515 5.44813 -0.025913 -0.018668 -0.087105 10.90763 3.84515 3.90065 0.025913 -0.018668 0.087105 20.62571 5.11730 6.06428 -0.008302 -0.021807 -0.020903 17.97294 5.11730 3.08887 0.008302 -0.021807 0.020903 8.09662 2.97791 3.18669 0.008302 0.021807 0.020903 10.74939 2.97791 6.16209 -0.008302 0.021807 -0.020903 20.73773 6.66115 4.16583 -0.042400 0.016049 0.021398 17.86092 6.66115 4.98731 0.042400 0.016049 -0.021398 7.98460 1.43405 5.08513 0.042400 -0.016049 -0.021398 10.86141 1.43405 4.26365 -0.042400 -0.016049 0.021398 20.25500 1.40219 8.98655 0.016070 0.031530 -0.021027 18.34365 1.40219 0.16659 -0.016070 0.031530 0.021027 8.46733 6.69302 0.26441 -0.016070 -0.031530 0.021027 10.37868 6.69302 9.08437 0.016070 -0.031530 -0.021027 21.16268 2.97891 1.31931 -0.015106 0.008957 -0.047019 17.43597 2.97891 7.83383 0.015106 0.008957 0.047019 7.55965 5.11630 7.93165 0.015106 -0.008957 0.047019 11.28636 5.11630 1.41713 -0.015106 -0.008957 -0.047019 22.67738 5.41356 4.80534 0.026849 -0.035145 0.032070 15.92127 5.41356 4.34780 -0.026849 -0.035145 -0.032070 6.04495 2.68165 4.44562 -0.026849 0.035145 -0.032070 12.80106 2.68165 4.90316 0.026849 0.035145 0.032070 3.39470 2.69040 0.12518 0.011314 -0.037847 0.024552 15.45131 2.69040 9.22360 -0.011314 -0.037847 -0.024552 25.32763 5.40481 9.12578 -0.011314 0.037847 -0.024552 13.27102 5.40481 0.02737 0.011314 0.037847 0.024552 0.82555 -0.00000 2.08375 0.039725 -0.000000 -0.000463 18.02045 -0.00000 7.26503 -0.039725 -0.000000 0.000463 9.89535 -0.00000 6.67035 -0.006002 -0.000000 -0.080099 8.95065 -0.00000 2.67843 0.006002 -0.000000 0.080099 3.59742 2.80858 6.14640 0.014069 -0.015331 0.019935 15.24859 2.80858 3.20238 -0.014069 -0.015331 -0.019935 25.12491 5.28663 3.10456 -0.014069 0.015331 -0.019935 13.47374 5.28663 6.04858 0.014069 0.015331 0.019935 20.22628 5.85417 1.48706 -0.030438 -0.019397 0.018397 18.37237 5.85417 7.66609 0.030438 -0.019397 -0.018397 8.49605 2.24104 7.76391 0.030438 0.019397 -0.018397 10.34996 2.24104 1.58487 -0.030438 0.019397 0.018397 19.57566 2.16313 6.18672 0.009552 0.003019 -0.001375 19.02299 2.16313 2.96642 -0.009552 0.003019 0.001375 9.14667 5.93208 3.06424 -0.009552 -0.003019 0.001375 9.69933 5.93208 6.28454 0.009552 -0.003019 -0.001375 3.57786 3.00277 3.21515 0.014198 -0.093932 -0.017893 15.26815 3.00277 6.13363 -0.014198 -0.093932 0.017893 25.14447 5.09244 6.03581 -0.014198 0.093932 0.017893 13.45418 5.09244 3.11733 0.014198 0.093932 -0.017893 12.14466 -0.00000 7.92025 0.009069 -0.000000 -0.002857 6.70135 -0.00000 1.42854 -0.009069 -0.000000 0.002857 1.80938 -0.00000 1.96229 -0.100815 -0.000000 0.025597 17.03662 -0.00000 7.38649 0.100815 -0.000000 -0.025597 0.74024 -0.00000 3.05837 -0.099468 -0.000000 -0.050569 18.10577 -0.00000 6.29042 0.099468 -0.000000 0.050569 10.83704 -0.00000 7.01344 -0.048814 -0.000000 0.129220 8.00896 -0.00000 2.33534 0.048814 -0.000000 -0.129220 9.35701 -0.00000 7.48130 0.005659 -0.000000 -0.089507 9.48900 -0.00000 1.86748 -0.005659 -0.000000 0.089507 4.21727 2.46812 6.86490 -0.015550 0.011048 -0.063678 14.62873 2.46812 2.48388 0.015550 0.011048 0.063678 24.50505 5.62709 2.38606 0.015550 -0.011048 0.063678 14.09359 5.62709 6.76708 -0.015550 -0.011048 -0.063678 3.03992 2.03998 5.88156 0.019140 -0.038605 -0.003336 15.80608 2.03998 3.46723 -0.019140 -0.038605 0.003336 25.68240 6.05523 3.36941 -0.019140 0.038605 0.003336 12.91624 6.05523 5.78374 0.019140 0.038605 -0.003336 21.17198 5.83531 1.19173 -0.004537 0.023853 -0.055752 17.42667 5.83531 7.96142 0.004537 0.023853 0.055752 7.55035 2.25990 8.05924 0.004537 -0.023853 0.055752 11.29566 2.25990 1.28955 -0.004537 -0.023853 -0.055752 20.26316 6.33759 2.34462 0.064497 0.013573 -0.002780 18.33548 6.33759 6.80852 -0.064497 0.013573 0.002780 8.45916 1.75762 6.90634 -0.064497 -0.013573 0.002780 10.38684 1.75762 2.44244 0.064497 -0.013573 -0.002780 20.37849 1.81860 5.74432 -0.011987 0.055318 -0.039515 18.22016 1.81860 3.40882 0.011987 0.055318 0.039515 8.34384 6.27661 3.50664 0.011987 -0.055318 0.039515 10.50216 6.27661 5.84214 -0.011987 -0.055318 -0.039515 19.41140 1.54474 6.92647 0.010932 0.017193 0.049205 19.18724 1.54474 2.22667 -0.010932 0.017193 -0.049205 9.31092 6.55047 2.32449 -0.010932 -0.017193 -0.049205 9.53508 6.55047 7.02429 0.010932 -0.017193 0.049205 3.69448 2.02422 3.12824 0.022192 0.044957 0.013679 15.15153 2.02422 6.22054 -0.022192 0.044957 -0.013679 25.02785 6.07099 6.12272 -0.022192 -0.044957 -0.013679 13.57080 6.07099 3.03042 0.022192 -0.044957 0.013679 22.49196 3.18565 2.52642 -0.013500 0.045279 0.010428 16.10669 3.18565 6.62673 0.013500 0.045279 -0.010428 6.23037 4.90956 6.72455 0.013500 -0.045279 -0.010428 12.61564 4.90956 2.62423 -0.013500 -0.045279 0.010428 13.09283 -0.00000 7.63507 0.103948 -0.000000 -0.060288 5.75318 -0.00000 1.71371 -0.103948 -0.000000 0.060288 12.11799 -0.00000 8.89899 -0.037229 -0.000000 0.071739 6.72802 -0.00000 0.44979 0.037229 -0.000000 -0.071739 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0074588188 eV energy without entropy= -689.0074588188 energy(sigma->0) = -689.00745882 d Force = 0.1061014E-01[ 0.747E-02, 0.137E-01] d Energy = 0.1154486E-01-0.935E-03 d Force =-0.4257820E+01[-0.424E+01,-0.427E+01] d Ewald =-0.3462569E+01-0.795E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011545 1 .order -0.011110 -0.014253 -0.007967 (g-gl).g = 0.407E-01 g.g = 0.431E-01 gl.gl = 0.108E+00 g(Force) = 0.421E-01 g(Stress)= 0.101E-02 ortho =-0.139E-02 gamma = 0.37813 trial = 0.33458 opt step = 0.58105 (harmonic = 0.75868) maximal distance =0.01503097 next E = -689.010567 (d E = -0.01465) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.6456176E-03 (-0.1336268E+00) number of electron 560.0000029 magnetization augmentation part 35.1305767 magnetization free energy = -0.676747664338E+03 energy without entropy= -0.676747664338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2421118E-02 (-0.2880640E-02) number of electron 560.0000029 magnetization augmentation part 35.1277083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0345 1.0345 free energy = -0.676750085456E+03 energy without entropy= -0.676750085456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2664984E-03 (-0.6343278E-04) number of electron 560.0000029 magnetization augmentation part 35.1296810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4445 1.0152 1.8738 free energy = -0.676749818957E+03 energy without entropy= -0.676749818957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.4659929E-04 (-0.4087494E-04) number of electron 560.0000029 magnetization augmentation part 35.1296810 magnetization free energy = -0.676749772358E+03 energy without entropy= -0.676749772358E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4791 2 -35.4791 3 -35.1875 4 -35.1875 5 -35.0407 6 -35.0407 7 -35.0407 8 -35.0407 9 -39.1371 10 -39.5465 11 -39.0350 12 -39.0350 13 -38.9887 14 -38.9887 15 -38.9887 16 -38.9887 17 -95.0768 18 -95.0768 19 -95.0768 20 -95.0768 21 -94.8388 22 -94.8388 23 -94.8388 24 -94.8388 25 -93.8885 26 -93.8885 27 -93.5349 28 -93.5349 29 -93.2649 30 -93.2649 31 -93.2649 32 -93.2649 33 -74.3790 34 -74.3790 35 -74.3790 36 -74.3790 37 -74.5451 38 -74.5451 39 -74.5451 40 -74.5451 41 -74.5822 42 -74.5822 43 -74.5822 44 -74.5822 45 -74.7460 46 -74.7460 47 -74.7460 48 -74.7460 49 -74.5734 50 -74.5734 51 -74.5734 52 -74.5734 53 -74.5026 54 -74.5026 55 -74.5026 56 -74.5026 57 -74.6456 58 -74.6456 59 -74.6456 60 -74.6456 61 -74.1545 62 -74.1545 63 -74.1545 64 -74.1545 65 -75.5555 66 -75.5555 67 -74.9632 68 -74.9632 69 -75.1872 70 -75.1872 71 -75.1872 72 -75.1872 73 -74.7750 74 -74.7750 75 -74.7750 76 -74.7750 77 -75.2049 78 -75.2048 79 -75.2049 80 -75.2048 81 -75.0665 82 -75.0665 83 -75.0665 84 -75.0665 85 -75.0652 86 -75.0652 87 -38.9129 88 -38.9129 89 -39.3833 90 -39.3833 91 -38.0530 92 -38.0530 93 -39.0629 94 -39.0629 95 -38.2670 96 -38.2670 97 -38.2670 98 -38.2670 99 -38.8154 100 -38.8155 101 -38.8154 102 -38.8155 103 -38.1484 104 -38.1484 105 -38.1484 106 -38.1484 107 -38.4921 108 -38.4921 109 -38.4921 110 -38.4921 111 -38.8425 112 -38.8424 113 -38.8425 114 -38.8424 115 -38.9245 116 -38.9245 117 -38.9245 118 -38.9245 119 -38.5873 120 -38.5872 121 -38.5873 122 -38.5872 123 -38.3557 124 -38.3557 125 -38.3557 126 -38.3557 127 -38.5704 128 -38.5704 129 -38.7575 130 -38.7575 E-fermi : -0.1809 XC(G=0): -8.5427 alpha+bet : -7.7267 Fermi energy: -0.1809374176 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1975 2.00000 2 -28.1975 2.00000 3 -27.9199 2.00000 4 -27.9198 2.00000 5 -27.7694 2.00000 6 -27.7694 2.00000 7 -27.7634 2.00000 8 -27.7634 2.00000 9 -23.5177 2.00000 10 -23.5090 2.00000 11 -23.4501 2.00000 12 -23.4476 2.00000 13 -23.2577 2.00000 14 -23.2494 2.00000 15 -23.1944 2.00000 16 -23.1882 2.00000 17 -20.3063 2.00000 18 -20.2910 2.00000 19 -19.9951 2.00000 20 -19.9778 2.00000 21 -19.9393 2.00000 22 -19.9177 2.00000 23 -19.9053 2.00000 24 -19.9000 2.00000 25 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15.15451 2.02285 6.21847 -0.006804 0.094272 -0.009847 25.03362 6.07012 6.11924 -0.006804 -0.094272 -0.009847 13.57456 6.07012 3.02846 0.006804 -0.094272 0.009847 22.49823 3.18624 2.52378 -0.052620 0.044802 -0.013733 16.10995 3.18624 6.62391 0.052620 0.044802 0.013733 6.23084 4.90674 6.72315 0.052620 -0.044802 0.013733 12.61912 4.90674 2.62301 -0.052620 -0.044802 -0.013733 13.09768 -0.00000 7.63321 0.089937 -0.000000 -0.035996 5.75229 -0.00000 1.71294 -0.089937 -0.000000 0.035996 12.11896 -0.00000 8.89856 -0.013282 -0.000000 0.055270 6.73100 -0.00000 0.44760 0.013282 -0.000000 -0.055270 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0123871574 eV energy without entropy= -689.0123871574 energy(sigma->0) = -689.01238716 d Force = 0.4075529E-02[ 0.265E-02, 0.550E-02] d Energy = 0.4928339E-02-0.853E-03 d Force =-0.3119291E+01[-0.311E+01,-0.313E+01] d Ewald =-0.2533455E+01-0.586E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1175034E-01 (-0.5330348E+00) number of electron 560.0000011 magnetization augmentation part 35.1350929 magnetization free energy = -0.676738068613E+03 energy without entropy= -0.676738068613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.9534494E-02 (-0.1136756E-01) number of electron 560.0000011 magnetization augmentation part 35.1298317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0320 1.0320 free energy = -0.676747603107E+03 energy without entropy= -0.676747603107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1057839E-02 (-0.2420124E-03) number of electron 560.0000011 magnetization augmentation part 35.1333144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4524 1.0232 1.8817 free energy = -0.676746545268E+03 energy without entropy= -0.676746545268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.2006765E-03 (-0.1613871E-03) number of electron 560.0000011 magnetization augmentation part 35.1346942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4634 2.2577 1.0662 1.0662 free energy = -0.676746344592E+03 energy without entropy= -0.676746344592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7230323E-05 (-0.2715648E-04) number of electron 560.0000011 magnetization augmentation part 35.1346942 magnetization free energy = -0.676746337361E+03 energy without entropy= -0.676746337361E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4865 2 -35.4865 3 -35.1901 4 -35.1901 5 -35.0386 6 -35.0386 7 -35.0386 8 -35.0386 9 -39.1406 10 -39.5497 11 -39.0418 12 -39.0418 13 -38.9941 14 -38.9941 15 -38.9941 16 -38.9941 17 -95.0766 18 -95.0766 19 -95.0766 20 -95.0766 21 -94.8354 22 -94.8354 23 -94.8354 24 -94.8354 25 -93.8961 26 -93.8961 27 -93.5328 28 -93.5328 29 -93.2661 30 -93.2661 31 -93.2661 32 -93.2661 33 -74.3650 34 -74.3650 35 -74.3650 36 -74.3650 37 -74.5488 38 -74.5488 39 -74.5488 40 -74.5488 41 -74.5655 42 -74.5655 43 -74.5655 44 -74.5655 45 -74.7634 46 -74.7634 47 -74.7634 48 -74.7634 49 -74.5814 50 -74.5814 51 -74.5814 52 -74.5814 53 -74.5201 54 -74.5201 55 -74.5201 56 -74.5201 57 -74.6478 58 -74.6478 59 -74.6478 60 -74.6478 61 -74.1372 62 -74.1372 63 -74.1372 64 -74.1372 65 -75.5591 66 -75.5591 67 -74.9653 68 -74.9653 69 -75.1855 70 -75.1855 71 -75.1855 72 -75.1855 73 -74.7596 74 -74.7596 75 -74.7596 76 -74.7596 77 -75.2065 78 -75.2065 79 -75.2065 80 -75.2065 81 -75.0705 82 -75.0705 83 -75.0705 84 -75.0705 85 -75.0472 86 -75.0472 87 -38.9223 88 -38.9223 89 -39.4230 90 -39.4230 91 -38.0550 92 -38.0550 93 -39.0627 94 -39.0627 95 -38.2548 96 -38.2548 97 -38.2548 98 -38.2548 99 -38.8282 100 -38.8283 101 -38.8282 102 -38.8283 103 -38.1437 104 -38.1437 105 -38.1437 106 -38.1437 107 -38.4637 108 -38.4637 109 -38.4637 110 -38.4637 111 -38.8306 112 -38.8306 113 -38.8306 114 -38.8306 115 -38.9186 116 -38.9186 117 -38.9186 118 -38.9186 119 -38.5629 120 -38.5628 121 -38.5629 122 -38.5628 123 -38.3966 124 -38.3966 125 -38.3966 126 -38.3966 127 -38.5517 128 -38.5517 129 -38.7405 130 -38.7405 E-fermi : -0.1788 XC(G=0): -8.5424 alpha+bet : -7.7265 Fermi energy: -0.1787952591 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2048 2.00000 2 -28.2048 2.00000 3 -27.9223 2.00000 4 -27.9223 2.00000 5 -27.7671 2.00000 6 -27.7671 2.00000 7 -27.7611 2.00000 8 -27.7611 2.00000 9 -23.5245 2.00000 10 -23.5157 2.00000 11 -23.4572 2.00000 12 -23.4546 2.00000 13 -23.2667 2.00000 14 -23.2584 2.00000 15 -23.2029 2.00000 16 -23.1967 2.00000 17 -20.3183 2.00000 18 -20.3034 2.00000 19 -19.9878 2.00000 20 -19.9684 2.00000 21 -19.9303 2.00000 22 -19.9109 2.00000 23 -19.9060 2.00000 24 -19.8992 2.00000 25 -19.8647 2.00000 26 -19.8508 2.00000 27 -19.7966 2.00000 28 -19.7948 2.00000 29 -19.7490 2.00000 30 -19.7471 2.00000 31 -19.6825 2.00000 32 -19.6773 2.00000 33 -19.6265 2.00000 34 -19.6150 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0.018143 15.37692 6.29763 8.08094 -0.029133 -0.016165 -0.018143 5.49223 1.79088 8.18300 -0.029133 0.016165 -0.018143 13.36564 1.79088 1.15791 0.029133 0.016165 0.018143 20.29687 3.80489 8.57417 -0.015119 0.019489 -0.022923 18.33037 3.80489 0.56263 0.015119 0.019489 0.022923 8.44569 4.28361 0.66469 0.015119 -0.019489 0.022923 10.41218 4.28361 8.67623 -0.015119 -0.019489 -0.022923 20.80040 4.24276 3.79729 0.001104 -0.028771 0.018748 17.82684 4.24276 5.33950 -0.001104 -0.028771 -0.018748 7.94215 3.84575 5.44157 -0.001104 0.028771 -0.018748 10.91572 3.84575 3.89935 0.001104 0.028771 0.018748 20.64033 5.11687 6.05457 0.006762 -0.013897 -0.060143 17.98691 5.11687 3.08222 -0.006762 -0.013897 0.060143 8.10222 2.97164 3.18428 -0.006762 0.013897 0.060143 10.75565 2.97164 6.15664 0.006762 0.013897 -0.060143 20.75216 6.65344 4.15191 -0.055833 0.091593 -0.018048 17.87508 6.65344 4.98489 0.055833 0.091593 0.018048 7.99039 1.43507 5.08695 0.055833 -0.091593 0.018048 10.86748 1.43507 4.25397 -0.055833 -0.091593 -0.018048 20.26735 1.40273 8.97152 -0.039773 -0.046181 -0.025963 18.35989 1.40273 0.16527 0.039773 -0.046181 0.025963 8.47520 6.68578 0.26733 0.039773 0.046181 0.025963 10.38267 6.68578 9.07358 -0.039773 0.046181 -0.025963 21.17784 2.97358 1.30642 -0.092523 0.020314 0.118018 17.44940 2.97358 7.83037 0.092523 0.020314 -0.118018 7.56472 5.11492 7.93244 0.092523 -0.020314 -0.118018 11.29316 5.11492 1.40848 -0.092523 -0.020314 0.118018 22.69283 5.40895 4.79511 0.050611 -0.018940 0.027236 15.93441 5.40895 4.34168 -0.050611 -0.018940 -0.027236 6.04972 2.67955 4.44374 -0.050611 0.018940 -0.027236 12.80815 2.67955 4.89717 0.050611 0.018940 0.027236 3.39323 2.68765 0.12398 -0.015430 -0.037456 0.037168 15.46464 2.68765 9.21694 0.015430 -0.037456 -0.037168 25.34933 5.40085 9.11487 0.015430 0.037456 -0.037168 13.27791 5.40085 0.02192 -0.015430 0.037456 0.037168 0.82955 -0.00000 2.07744 0.065573 -0.000000 -0.252594 18.02832 -0.00000 7.26347 -0.065573 -0.000000 0.252594 9.90807 -0.00000 6.65804 0.040939 -0.000000 -0.006076 8.94980 -0.00000 2.68287 -0.040939 -0.000000 0.006076 3.59791 2.80285 6.14219 0.108211 0.041127 0.077435 15.25996 2.80285 3.19872 -0.108211 0.041127 -0.077435 25.14465 5.28565 3.09666 -0.108211 -0.041127 -0.077435 13.48259 5.28565 6.04013 0.108211 -0.041127 0.077435 20.24977 5.85215 1.48323 -0.045172 -0.006016 0.075780 18.37747 5.85215 7.65356 0.045172 -0.006016 -0.075780 8.49279 2.23636 7.75562 0.045172 0.006016 -0.075780 10.36508 2.23636 1.58530 -0.045172 0.006016 0.075780 19.59113 2.15931 6.17835 0.049725 -0.037146 -0.008459 19.03611 2.15931 2.95844 -0.049725 -0.037146 0.008459 9.15142 5.92920 3.06051 -0.049725 0.037146 0.008459 9.70645 5.92920 6.28041 0.049725 0.037146 -0.008459 3.57780 3.00229 3.21015 0.199200 -0.238610 0.078459 15.28007 3.00229 6.13077 -0.199200 -0.238610 -0.078459 25.16475 5.08622 6.02870 -0.199200 0.238610 -0.078459 13.46249 5.08622 3.10809 0.199200 0.238610 0.078459 12.15905 -0.00000 7.91857 -0.048136 -0.000000 -0.021912 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0.008807 0.034012 0.043296 7.55074 2.26141 8.06133 0.008807 -0.034012 0.043296 11.30713 2.26141 1.27959 -0.008807 -0.034012 -0.043296 20.29837 6.33106 2.34507 0.069246 -0.019834 -0.071467 18.32887 6.33106 6.79172 -0.069246 -0.019834 0.071467 8.44419 1.75745 6.89379 -0.069246 0.019834 0.071467 10.41368 1.75745 2.44713 0.069246 0.019834 -0.071467 20.39287 1.82220 5.72458 -0.083981 0.069522 0.014396 18.23437 1.82220 3.41221 0.083981 0.069522 -0.014396 8.34969 6.26630 3.51428 0.083981 -0.069522 -0.014396 10.50818 6.26630 5.82664 -0.083981 -0.069522 0.014396 19.43801 1.53970 6.92094 0.045548 0.048488 0.002974 19.18923 1.53970 2.21585 -0.045548 0.048488 -0.002974 9.30455 6.54881 2.31791 -0.045548 -0.048488 -0.002974 9.55333 6.54881 7.02301 0.045548 -0.048488 0.002974 3.69739 2.02012 3.12658 -0.024017 0.192018 0.001803 15.16048 2.02012 6.21433 0.024017 0.192018 -0.001803 25.04516 6.06839 6.11227 0.024017 -0.192018 -0.001803 13.58208 6.06839 3.02452 -0.024017 -0.192018 0.001803 22.51078 3.18741 2.51850 -0.132529 0.044589 -0.062620 16.11646 3.18741 6.61829 0.132529 0.044589 0.062620 6.23177 4.90110 6.72035 0.132529 -0.044589 0.062620 12.62610 4.90110 2.62057 -0.132529 -0.044589 -0.062620 13.10737 -0.00000 7.62950 0.062755 -0.000000 0.012023 5.75050 -0.00000 1.71142 -0.062755 -0.000000 -0.012023 12.12090 -0.00000 8.89771 0.034748 -0.000000 0.021623 6.73697 -0.00000 0.44321 -0.034748 -0.000000 -0.021623 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0130281610 eV energy without entropy= -689.0130281610 energy(sigma->0) = -689.01302816 d Force =-0.3081998E-03[-0.591E-02, 0.529E-02] d Energy = 0.6410036E-03-0.949E-03 d Force =-0.6199127E+01[-0.617E+01,-0.623E+01] d Ewald =-0.5025368E+01-0.117E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1364271E-02 (-0.1180076E+00) number of electron 560.0000020 magnetization augmentation part 35.1318223 magnetization free energy = -0.676747708863E+03 energy without entropy= -0.676747708863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2070719E-02 (-0.2511657E-02) number of electron 560.0000020 magnetization augmentation part 35.1345338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0009 1.0009 free energy = -0.676749779582E+03 energy without entropy= -0.676749779582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2492266E-03 (-0.5193664E-04) number of electron 560.0000020 magnetization augmentation part 35.1324582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4494 1.0359 1.8630 free energy = -0.676749530355E+03 energy without entropy= -0.676749530355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.5266480E-04 (-0.3838440E-04) number of electron 560.0000020 magnetization augmentation part 35.1324582 magnetization free energy = -0.676749477690E+03 energy without entropy= -0.676749477690E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4849 2 -35.4849 3 -35.1894 4 -35.1894 5 -35.0388 6 -35.0388 7 -35.0388 8 -35.0388 9 -39.1395 10 -39.5482 11 -39.0401 12 -39.0401 13 -38.9920 14 -38.9919 15 -38.9920 16 -38.9919 17 -95.0779 18 -95.0779 19 -95.0779 20 -95.0779 21 -94.8385 22 -94.8385 23 -94.8385 24 -94.8385 25 -93.8926 26 -93.8926 27 -93.5345 28 -93.5345 29 -93.2653 30 -93.2653 31 -93.2653 32 -93.2653 33 -74.3733 34 -74.3733 35 -74.3733 36 -74.3733 37 -74.5486 38 -74.5486 39 -74.5486 40 -74.5486 41 -74.5726 42 -74.5726 43 -74.5726 44 -74.5726 45 -74.7575 46 -74.7575 47 -74.7575 48 -74.7575 49 -74.5800 50 -74.5800 51 -74.5800 52 -74.5800 53 -74.5123 54 -74.5123 55 -74.5123 56 -74.5123 57 -74.6474 58 -74.6474 59 -74.6474 60 -74.6474 61 -74.1438 62 -74.1438 63 -74.1438 64 -74.1438 65 -75.5575 66 -75.5575 67 -74.9664 68 -74.9664 69 -75.1861 70 -75.1862 71 -75.1861 72 -75.1862 73 -74.7617 74 -74.7617 75 -74.7617 76 -74.7617 77 -75.2055 78 -75.2055 79 -75.2055 80 -75.2055 81 -75.0683 82 -75.0683 83 -75.0683 84 -75.0683 85 -75.0521 86 -75.0521 87 -38.9193 88 -38.9193 89 -39.4037 90 -39.4037 91 -38.0533 92 -38.0533 93 -39.0603 94 -39.0603 95 -38.2599 96 -38.2599 97 -38.2599 98 -38.2599 99 -38.8222 100 -38.8223 101 -38.8222 102 -38.8223 103 -38.1455 104 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15.15767 2.02140 6.21628 0.009751 0.145325 -0.005219 25.03973 6.06921 6.11555 0.009751 -0.145325 -0.005219 13.57854 6.06921 3.02637 -0.009751 -0.145325 0.005219 22.50488 3.18686 2.52099 -0.093942 0.044731 -0.039678 16.11339 3.18686 6.62093 0.093942 0.044731 0.039678 6.23133 4.90375 6.72167 0.093942 -0.044731 0.039678 12.62282 4.90375 2.62172 -0.093942 -0.044731 -0.039678 13.10281 -0.00000 7.63125 0.075309 -0.000000 -0.009783 5.75134 -0.00000 1.71214 -0.075309 -0.000000 0.009783 12.11999 -0.00000 8.89811 0.012583 -0.000000 0.038824 6.73416 -0.00000 0.44527 -0.012583 -0.000000 -0.038824 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0142661002 eV energy without entropy= -689.0142661002 energy(sigma->0) = -689.01426610 d Force = 0.1246982E-02[-0.286E-03, 0.278E-02] d Energy = 0.1237939E-02 0.904E-05 d Force = 0.2905779E+01[ 0.291E+01, 0.290E+01] d Ewald = 0.2355411E+01 0.550E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.5718116E-02 (-0.2126582E+00) number of electron 560.0000010 magnetization augmentation part 35.1351561 magnetization free energy = -0.676755248471E+03 energy without entropy= -0.676755248471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3565560E-02 (-0.4452808E-02) number of electron 560.0000010 magnetization augmentation part 35.1305952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9875 0.9875 free energy = -0.676758814031E+03 energy without entropy= -0.676758814031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.4533516E-03 (-0.8725709E-04) number of electron 560.0000010 magnetization augmentation part 35.1310929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4637 1.0180 1.9094 free energy = -0.676758360680E+03 energy without entropy= -0.676758360680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1159873E-03 (-0.7634555E-04) number of electron 560.0000010 magnetization augmentation part 35.1319973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4109 2.1361 1.0482 1.0482 free energy = -0.676758244692E+03 energy without entropy= -0.676758244692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.6964983E-05 (-0.1127310E-04) number of electron 560.0000010 magnetization augmentation part 35.1319973 magnetization free energy = -0.676758237727E+03 energy without entropy= -0.676758237727E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4862 2 -35.4862 3 -35.1916 4 -35.1916 5 -35.0430 6 -35.0430 7 -35.0430 8 -35.0430 9 -39.1277 10 -39.5441 11 -39.0431 12 -39.0431 13 -38.9970 14 -38.9970 15 -38.9970 16 -38.9970 17 -95.0758 18 -95.0758 19 -95.0758 20 -95.0758 21 -94.8409 22 -94.8409 23 -94.8409 24 -94.8409 25 -93.8861 26 -93.8861 27 -93.5363 28 -93.5363 29 -93.2655 30 -93.2655 31 -93.2655 32 -93.2655 33 -74.3866 34 -74.3866 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-0.045777 0.016390 -0.015391 16.11897 3.18804 6.61768 0.045777 0.016390 0.015391 6.23303 4.90010 6.72035 0.045777 -0.016390 0.015391 12.62664 4.90010 2.61955 -0.045777 -0.016390 -0.015391 13.10981 -0.00000 7.62870 0.025203 -0.000000 0.024542 5.74987 -0.00000 1.71120 -0.025203 0.000000 -0.024542 12.12176 -0.00000 8.89776 0.039125 0.000000 -0.007212 6.73792 -0.00000 0.44214 -0.039125 0.000000 0.007212 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0244896801 eV energy without entropy= -689.0244896801 energy(sigma->0) = -689.02448968 d Force = 0.1010058E-01[ 0.755E-02, 0.127E-01] d Energy = 0.1022358E-01-0.123E-03 d Force =-0.1842319E+01[-0.183E+01,-0.186E+01] d Ewald =-0.1739168E+01-0.103E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010224 1 .order -0.010452 -0.013078 -0.007827 (g-gl).g = 0.585E-01 g.g = 0.588E-01 gl.gl = 0.431E-01 g(Force) = 0.585E-01 g(Stress)= 0.388E-03 ortho = 0.243E-02 gamma = 1.35620 trial = 0.21044 opt step = 0.52413 (harmonic = 0.52413) maximal distance =0.02013946 next E = -689.030552 (d E = -0.01629) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2475541E-02 (-0.4732186E+00) number of electron 559.9999994 magnetization augmentation part 35.1363854 magnetization free energy = -0.676755769152E+03 energy without entropy= -0.676755769152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.8025992E-02 (-0.9976936E-02) number of electron 559.9999994 magnetization augmentation part 35.1296106 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9926 0.9926 free energy = -0.676763795144E+03 energy without entropy= -0.676763795144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1007582E-02 (-0.2007599E-03) number of electron 559.9999994 magnetization augmentation part 35.1302796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4617 1.0070 1.9164 free energy = -0.676762787562E+03 energy without entropy= -0.676762787562E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2358921E-03 (-0.1707418E-03) number of electron 559.9999994 magnetization augmentation part 35.1315457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4180 2.1427 1.0557 1.0557 free energy = -0.676762551670E+03 energy without entropy= -0.676762551670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.1382352E-04 (-0.2821779E-04) number of electron 559.9999994 magnetization augmentation part 35.1315457 magnetization free energy = -0.676762537847E+03 energy without entropy= -0.676762537847E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4890 2 -35.4890 3 -35.1959 4 -35.1959 5 -35.0495 6 -35.0495 7 -35.0495 8 -35.0495 9 -39.1091 10 -39.5383 11 -39.0485 12 -39.0485 13 -39.0050 14 -39.0050 15 -39.0050 16 -39.0050 17 -95.0733 18 -95.0733 19 -95.0733 20 -95.0733 21 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0.012030 -0.054576 0.031792 25.06022 6.06325 6.10368 0.012030 0.054576 0.031792 13.59111 6.06325 3.01991 -0.012030 0.054576 -0.031792 22.52405 3.18979 2.51076 0.026639 -0.026169 0.020255 16.12728 3.18979 6.61283 -0.026639 -0.026169 -0.020255 6.23556 4.89467 6.71839 -0.026639 0.026169 -0.020255 12.63234 4.89467 2.61632 0.026639 0.026169 0.020255 13.12024 -0.00000 7.62490 -0.047621 0.000000 0.075498 5.74767 -0.00000 1.70981 0.047621 0.000000 -0.075498 12.12439 -0.00000 8.89724 0.079601 0.000000 -0.074719 6.74352 -0.00000 0.43747 -0.079601 0.000000 0.074719 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0308957475 eV energy without entropy= -689.0308957475 energy(sigma->0) = -689.03089575 d Force = 0.6275316E-02[ 0.130E-02, 0.112E-01] d Energy = 0.6406067E-02-0.131E-03 d Force =-0.2688959E+01[-0.265E+01,-0.272E+01] d Ewald =-0.2532957E+01-0.156E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4382611E-02 (-0.7475720E-01) number of electron 559.9999984 magnetization augmentation part 35.1304121 magnetization free energy = -0.676766934281E+03 energy without entropy= -0.676766934281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1344779E-02 (-0.1665434E-02) number of electron 559.9999984 magnetization augmentation part 35.1287054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0168 1.0168 free energy = -0.676768279060E+03 energy without entropy= -0.676768279060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1403651E-03 (-0.3948326E-04) number of electron 559.9999984 magnetization augmentation part 35.1270406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5416 1.0051 2.0781 free energy = -0.676768138695E+03 energy without entropy= -0.676768138695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.2670268E-04 (-0.2642001E-04) number of electron 559.9999984 magnetization augmentation part 35.1270406 magnetization free energy = -0.676768111992E+03 energy without entropy= -0.676768111992E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4914 2 -35.4914 3 -35.1993 4 -35.1993 5 -35.0524 6 -35.0524 7 -35.0524 8 -35.0524 9 -39.1041 10 -39.5343 11 -39.0471 12 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-12.26916 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1132.04259 1132.04259 1132.04259 Ewald -5197.07843 -8005.69288 -7425.79810 -0.00000 0.00000 379.56582 Hartree 5957.21544 4078.85398 4311.05035 0.00006 -0.00007 324.61011 E(xc) -2508.27729 -2513.26727 -2510.64162 0.00046 0.00003 0.78802 Local -9009.67324 -4518.86913 -5186.83798 0.00351 0.00012 -715.09053 n-local -684.20283 -693.52812 -688.33425 0.00365 -0.00343 -2.44250 augment 156.78461 168.88633 158.69845 -0.00155 -0.00049 1.65049 Kinetic 10166.57211 10365.89925 10223.64450 0.07019 0.00073 10.26528 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.62391 -14.42108 -13.96250 -0.00000 0.00000 0.44606 ------------------------------------------------------------------------------------- Total -0.24096 -0.09634 -0.13858 0.00000 0.00000 -0.20725 in kB -0.25310 -0.10119 -0.14556 0.00000 0.00000 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7.02148 0.067923 -0.026061 0.015451 3.69979 2.02050 3.12463 -0.015677 -0.016666 -0.028455 15.17087 2.02050 6.20787 0.015677 -0.016666 0.028455 25.06465 6.06293 6.10109 0.015677 0.016666 0.028455 13.59357 6.06293 3.01785 -0.015677 0.016666 -0.028455 22.52847 3.19014 2.50841 0.034618 -0.028220 0.024566 16.12975 3.19014 6.61053 -0.034618 -0.028220 -0.024566 6.23597 4.89330 6.71731 -0.034618 0.028220 -0.024566 12.63469 4.89330 2.61519 0.034618 0.028220 0.024566 13.12312 -0.00000 7.62430 -0.045501 -0.000000 0.077327 5.74755 -0.00000 1.70821 0.045501 -0.000000 -0.077327 12.12624 -0.00000 8.89581 0.081712 -0.000000 -0.045260 6.74443 -0.00000 0.43669 -0.081712 -0.000000 0.045260 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0372714535 eV energy without entropy= -689.0372714535 energy(sigma->0) = -689.03727145 d Force = 0.6265867E-02[ 0.515E-02, 0.739E-02] d Energy = 0.6375706E-02-0.110E-03 d Force = 0.2656660E+01[ 0.266E+01, 0.265E+01] d Ewald = 0.2396342E+01 0.260E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006376 1 .order -0.006291 -0.007425 -0.005157 (g-gl).g = 0.231E-01 g.g = 0.255E-01 gl.gl = 0.588E-01 g(Force) = 0.254E-01 g(Stress)= 0.749E-04 ortho = 0.433E-02 gamma = 0.39258 trial = 0.27318 opt step = 0.89427 (harmonic = 0.89427) maximal distance =0.01645971 next E = -689.043049 (d E = -0.01215) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2917438E-03 (-0.3874839E+00) number of electron 559.9999962 magnetization augmentation part 35.1250302 magnetization free energy = -0.676767846951E+03 energy without entropy= -0.676767846951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.6962355E-02 (-0.8673631E-02) number of electron 559.9999963 magnetization augmentation part 35.1214623 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9963 0.9963 free energy = -0.676774809306E+03 energy without entropy= -0.676774809306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.7512514E-03 (-0.2049886E-03) number of electron 559.9999963 magnetization augmentation part 35.1173904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5289 1.0027 2.0550 free energy = -0.676774058055E+03 energy without entropy= -0.676774058055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1501158E-03 (-0.1481445E-03) number of electron 559.9999963 magnetization augmentation part 35.1164344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4566 2.3625 1.0036 1.0036 free energy = -0.676773907939E+03 energy without entropy= -0.676773907939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.1416773E-04 (-0.2525173E-04) number of electron 559.9999963 magnetization augmentation part 35.1164344 magnetization free energy = -0.676773893771E+03 energy without entropy= -0.676773893771E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0448431046 eV energy without entropy= -689.0448431046 energy(sigma->0) = -689.04484310 d Force = 0.7315365E-02[ 0.293E-02, 0.117E-01] d Energy = 0.7571651E-02-0.256E-03 d Force = 0.6062364E+01[ 0.608E+01, 0.605E+01] d Ewald = 0.5473205E+01 0.589E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3183122E-02 (-0.4643816E-01) number of electron 559.9999959 magnetization augmentation part 35.1154945 magnetization free energy = -0.676777091061E+03 energy without entropy= -0.676777091061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.8756012E-03 (-0.1031876E-02) number of electron 559.9999959 magnetization augmentation part 35.1177265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0584 1.0584 free energy = -0.676777966662E+03 energy without entropy= -0.676777966662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.8229702E-04 (-0.2135931E-04) number of electron 559.9999959 magnetization augmentation part 35.1177265 magnetization free energy = -0.676777884365E+03 energy without entropy= -0.676777884365E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4984 2 -35.4984 3 -35.2067 4 -35.2067 5 -35.0576 6 -35.0576 7 -35.0576 8 -35.0576 9 -39.0946 10 -39.5222 11 -39.0423 12 -39.0423 13 -38.9998 14 -38.9998 15 -38.9998 16 -38.9998 17 -95.0761 18 -95.0761 19 -95.0761 20 -95.0761 21 -94.8560 22 -94.8560 23 -94.8560 24 -94.8560 25 -93.8897 26 -93.8897 27 -93.5376 28 -93.5376 29 -93.2669 30 -93.2669 31 -93.2669 32 -93.2669 33 -74.4176 34 -74.4176 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0.529E-06 0.808E+02 0.156E+02 0.839E-12 -.891E+02 -.626E+00 0.000E+00 0.816E+01 0.191E-02 -.165E-06 -.230E-02 ----------------------------------------------------------------------------------------------- -.612E-11 -.143E-09 0.220E-10 0.913E-12 0.817E-13 0.114E-12 -.123E-13 -.266E-14 0.107E-13 -.404E-11 0.284E-10 0.107E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32951 -0.00000 3.85493 0.052497 -0.000000 0.010739 5.54857 -0.00000 5.47044 -0.052497 -0.000000 -0.010739 2.90481 -0.00000 8.77080 0.014968 -0.000000 0.003629 15.97327 -0.00000 0.55457 -0.014968 -0.000000 -0.003629 22.86831 4.97599 7.78186 0.012022 0.002597 0.008727 15.80895 4.97599 1.32231 -0.012022 0.002597 -0.008727 5.90936 3.10390 1.43291 -0.012022 -0.002597 -0.008727 12.96872 3.10390 7.89246 0.012022 -0.002597 0.008727 9.43904 -0.00000 4.66268 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.48925 4.03995 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3.19082 2.50117 0.044283 -0.028023 0.028663 16.13612 3.19082 6.60300 -0.044283 -0.028023 -0.028663 6.23653 4.88908 6.71360 -0.044283 0.028023 -0.028663 12.64155 4.88908 2.61177 0.044283 0.028023 0.028663 13.13091 -0.00000 7.62265 -0.020475 -0.000000 0.070338 5.74716 -0.00000 1.70271 0.020475 -0.000000 -0.070338 12.13174 -0.00000 8.89124 0.083073 -0.000000 0.018366 6.74633 -0.00000 0.43412 -0.083073 -0.000000 -0.018366 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0511154574 eV energy without entropy= -689.0511154574 energy(sigma->0) = -689.05111546 d Force = 0.6152568E-02[ 0.579E-02, 0.652E-02] d Energy = 0.6272353E-02-0.120E-03 d Force =-0.4006237E+00[-0.396E+00,-0.405E+00] d Ewald = 0.2741753E+00-0.675E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006272 1 .order -0.006299 -0.006632 -0.005967 (g-gl).g = 0.406E-01 g.g = 0.432E-01 gl.gl = 0.255E-01 g(Force) = 0.422E-01 g(Stress)= 0.958E-03 ortho = 0.466E-02 gamma = 1.59426 trial = 0.13112 opt step = 0.52449 (harmonic = 1.30664) maximal distance =0.01666542 next E = -689.077887 (d E = -0.03304) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1280807E-02 (-0.4158746E+00) number of electron 559.9999951 magnetization augmentation part 35.1113258 magnetization free energy = -0.676779247469E+03 energy without entropy= -0.676779247469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.7453063E-02 (-0.9033679E-02) number of electron 559.9999951 magnetization augmentation part 35.1176855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0521 1.0521 free energy = -0.676786700533E+03 energy without entropy= -0.676786700533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.7668257E-03 (-0.2013030E-03) number of electron 559.9999951 magnetization augmentation part 35.1184634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 1.0179 1.8687 free energy = -0.676785933707E+03 energy without entropy= -0.676785933707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1463073E-03 (-0.1330101E-03) number of electron 559.9999951 magnetization augmentation part 35.1174433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4252 2.1731 1.0512 1.0512 free energy = -0.676785787400E+03 energy without entropy= -0.676785787400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) :-0.3218884E-06 (-0.2135373E-04) number of electron 559.9999951 magnetization augmentation part 35.1174433 magnetization free energy = -0.676785787722E+03 energy without entropy= -0.676785787722E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5023 2 -35.5023 3 -35.2041 4 -35.2041 5 -35.0522 6 -35.0522 7 -35.0522 8 -35.0522 9 -39.0837 10 -39.5155 11 -39.0405 12 -39.0405 13 -39.0001 14 -39.0001 15 -39.0001 16 -39.0001 17 -95.0754 18 -95.0754 19 -95.0754 20 -95.0754 21 -94.8549 22 -94.8549 23 -94.8549 24 -94.8549 25 -93.8825 26 -93.8825 27 -93.5359 28 -93.5359 29 -93.2694 30 -93.2694 31 -93.2694 32 -93.2694 33 -74.4200 34 -74.4200 35 -74.4200 36 -74.4200 37 -74.5306 38 -74.5306 39 -74.5306 40 -74.5306 41 -74.5709 42 -74.5709 43 -74.5709 44 -74.5709 45 -74.7542 46 -74.7542 47 -74.7542 48 -74.7542 49 -74.5852 50 -74.5852 51 -74.5852 52 -74.5852 53 -74.4979 54 -74.4979 55 -74.4979 56 -74.4979 57 -74.6547 58 -74.6547 59 -74.6547 60 -74.6547 61 -74.1570 62 -74.1570 63 -74.1570 64 -74.1570 65 -75.5353 66 -75.5353 67 -74.8968 68 -74.8968 69 -75.1804 70 -75.1804 71 -75.1804 72 -75.1804 73 -74.7533 74 -74.7533 75 -74.7533 76 -74.7533 77 -75.2369 78 -75.2369 79 -75.2369 80 -75.2369 81 -75.0776 82 -75.0776 83 -75.0776 84 -75.0776 85 -75.0295 86 -75.0295 87 -38.9172 88 -38.9172 89 -39.3502 90 -39.3502 91 -38.0019 92 -38.0019 93 -39.0065 94 -39.0065 95 -38.2813 96 -38.2813 97 -38.2813 98 -38.2813 99 -38.7924 100 -38.7925 101 -38.7924 102 -38.7925 103 -38.1614 104 -38.1614 105 -38.1614 106 -38.1614 107 -38.4477 108 -38.4477 109 -38.4477 110 -38.4477 111 -38.8922 112 -38.8921 113 -38.8922 114 -38.8921 115 -38.9412 116 -38.9412 117 -38.9412 118 -38.9412 119 -38.5971 120 -38.5971 121 -38.5971 122 -38.5971 123 -38.3643 124 -38.3642 125 -38.3643 126 -38.3642 127 -38.5239 128 -38.5239 129 -38.7270 130 -38.7270 E-fermi : -0.2330 XC(G=0): -8.5417 alpha+bet : -7.7239 Fermi energy: -0.2330200384 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2200 2.00000 2 -28.2200 2.00000 3 -27.9355 2.00000 4 -27.9354 2.00000 5 -27.7804 2.00000 6 -27.7803 2.00000 7 -27.7743 2.00000 8 -27.7742 2.00000 9 -23.4976 2.00000 10 -23.4888 2.00000 11 -23.4311 2.00000 12 -23.4285 2.00000 13 -23.2479 2.00000 14 -23.2396 2.00000 15 -23.1828 2.00000 16 -23.1765 2.00000 17 -20.2872 2.00000 18 -20.2700 2.00000 19 -19.9681 2.00000 20 -19.9455 2.00000 21 -19.9433 2.00000 22 -19.9254 2.00000 23 -19.9050 2.00000 24 -19.9025 2.00000 25 -19.8936 2.00000 26 -19.8755 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2.14741 -0.00000 5.63218 0.015742 0.000000 0.018088 16.73408 -0.00000 3.68684 -0.015742 -0.000000 -0.018088 23.29802 6.28365 1.02901 0.013727 -0.007306 0.006097 15.38935 6.28365 8.06265 -0.013727 -0.007306 -0.006097 5.48642 1.79257 8.17633 -0.013727 0.007306 -0.006097 13.39508 1.79257 1.14269 0.013727 0.007306 0.006097 20.31957 3.81371 8.54744 0.081711 -0.039699 0.032484 18.36780 3.81371 0.54422 -0.081711 -0.039699 -0.032484 8.46486 4.26251 0.65790 -0.081711 0.039699 -0.032484 10.41663 4.26251 8.66112 0.081711 0.039699 0.032484 20.83605 4.22670 3.78263 0.001673 -0.000134 -0.015177 17.85131 4.22670 5.30903 -0.001673 -0.000134 0.015177 7.94838 3.84952 5.42271 -0.001673 0.000134 0.015177 10.93312 3.84952 3.89631 0.001673 0.000134 -0.015177 20.67015 5.11318 6.03099 0.032668 0.000541 -0.013635 18.01722 5.11318 3.06067 -0.032668 0.000541 0.013635 8.11428 2.96304 3.17435 -0.032668 -0.000541 0.013635 10.76722 2.96304 6.14467 0.032668 -0.000541 -0.013635 20.78186 6.64318 4.12019 0.055893 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0.068106 0.019270 25.08393 6.05816 6.08617 0.014938 -0.068106 0.019270 13.60344 6.05816 3.00549 -0.014938 -0.068106 -0.019270 22.54903 3.19048 2.49556 0.020498 -0.014619 0.014083 16.13833 3.19048 6.59610 -0.020498 -0.014619 -0.014083 6.23540 4.88574 6.70978 -0.020498 0.014619 -0.014083 12.64610 4.88574 2.60924 0.020498 0.014619 0.014083 13.13470 -0.00000 7.62184 0.040244 0.000000 0.036650 5.74679 -0.00000 1.69718 -0.040244 0.000000 -0.036650 12.13567 -0.00000 8.88735 0.072897 0.000000 0.004383 6.74582 -0.00000 0.43167 -0.072897 -0.000000 -0.004383 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0658450618 eV energy without entropy= -689.0658450618 energy(sigma->0) = -689.06584506 d Force = 0.1447739E-01[ 0.116E-01, 0.174E-01] d Energy = 0.1472960E-01-0.252E-03 d Force =-0.1148535E+01[-0.111E+01,-0.119E+01] d Ewald = 0.8782469E+00-0.203E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2965343E-01 (-0.1669747E+01) number of electron 559.9999950 magnetization augmentation part 35.1037641 magnetization free energy = -0.676756133970E+03 energy without entropy= -0.676756133970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.3073583E-01 (-0.3680971E-01) number of electron 559.9999950 magnetization augmentation part 35.1172494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0351 1.0351 free energy = -0.676786869797E+03 energy without entropy= -0.676786869797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3106425E-02 (-0.7849319E-03) number of electron 559.9999950 magnetization augmentation part 35.1177692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4404 1.0212 1.8596 free energy = -0.676783763372E+03 energy without entropy= -0.676783763372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6331918E-03 (-0.5294259E-03) number of electron 559.9999950 magnetization augmentation part 35.1153850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4222 2.1561 1.0552 1.0552 free energy = -0.676783130180E+03 energy without entropy= -0.676783130180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1799737E-05 (-0.8901337E-04) number of electron 559.9999950 magnetization augmentation part 35.1153850 magnetization free energy = -0.676783131980E+03 energy without entropy= -0.676783131980E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5079 2 -35.5079 3 -35.1975 4 -35.1975 5 -35.0408 6 -35.0408 7 -35.0408 8 -35.0408 9 -39.0646 10 -39.5031 11 -39.0367 12 -39.0367 13 -39.0001 14 -39.0001 15 -39.0001 16 -39.0001 17 -95.0729 18 -95.0729 19 -95.0729 20 -95.0729 21 -94.8520 22 -94.8520 23 -94.8520 24 -94.8520 25 -93.8692 26 -93.8692 27 -93.5326 28 -93.5326 29 -93.2729 30 -93.2729 31 -93.2729 32 -93.2729 33 -74.4236 34 -74.4236 35 -74.4236 36 -74.4236 37 -74.5355 38 -74.5355 39 -74.5355 40 -74.5355 41 -74.5596 42 -74.5596 43 -74.5596 44 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4.87908 6.70216 0.029271 -0.012447 0.015433 12.65519 4.87908 2.60417 -0.029271 -0.012447 -0.015433 13.14227 -0.00000 7.62020 0.162175 0.000000 -0.030383 5.74605 -0.00000 1.68613 -0.162175 0.000000 0.030383 12.14354 -0.00000 8.87955 0.051764 0.000000 -0.023822 6.74478 -0.00000 0.42679 -0.051764 0.000000 0.023822 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0767414791 eV energy without entropy= -689.0767414791 energy(sigma->0) = -689.07674148 d Force = 0.1107493E-01[-0.105E-02, 0.232E-01] d Energy = 0.1089642E-01 0.179E-03 d Force =-0.2056628E+01[-0.189E+01,-0.222E+01] d Ewald = 0.2006459E+01-0.406E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1178787E-02 (-0.2833363E-01) number of electron 559.9999951 magnetization augmentation part 35.1140634 magnetization free energy = -0.676784308968E+03 energy without entropy= -0.676784308968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.5282760E-03 (-0.6054533E-03) number of electron 559.9999951 magnetization augmentation part 35.1158014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0262 1.0262 free energy = -0.676784837243E+03 energy without entropy= -0.676784837243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3360905E-04 (-0.1068149E-04) number of electron 559.9999951 magnetization augmentation part 35.1158014 magnetization free energy = -0.676784803634E+03 energy without entropy= -0.676784803634E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5081 2 -35.5081 3 -35.1967 4 -35.1967 5 -35.0389 6 -35.0390 7 -35.0389 8 -35.0390 9 -39.0622 10 -39.5004 11 -39.0362 12 -39.0362 13 -38.9996 14 -38.9996 15 -38.9996 16 -38.9996 17 -95.0718 18 -95.0718 19 -95.0718 20 -95.0718 21 -94.8508 22 -94.8508 23 -94.8508 24 -94.8508 25 -93.8685 26 -93.8685 27 -93.5331 28 -93.5331 29 -93.2721 30 -93.2721 31 -93.2721 32 -93.2721 33 -74.4204 34 -74.4204 35 -74.4204 36 -74.4204 37 -74.5339 38 -74.5339 39 -74.5339 40 -74.5339 41 -74.5605 42 -74.5605 43 -74.5605 44 -74.5605 45 -74.7546 46 -74.7546 47 -74.7546 48 -74.7546 49 -74.5874 50 -74.5874 51 -74.5874 52 -74.5874 53 -74.5278 54 -74.5278 55 -74.5278 56 -74.5278 57 -74.6510 58 -74.6510 59 -74.6510 60 -74.6510 61 -74.1103 62 -74.1102 63 -74.1103 64 -74.1102 65 -75.5381 66 -75.5381 67 -74.8434 68 -74.8434 69 -75.1673 70 -75.1673 71 -75.1673 72 -75.1673 73 -74.7602 74 -74.7602 75 -74.7602 76 -74.7602 77 -75.2505 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7.8318 0.00000 313 7.8782 0.00000 314 7.9362 0.00000 315 7.9594 0.00000 316 8.0128 0.00000 317 8.0308 0.00000 318 8.0357 0.00000 319 8.0644 0.00000 320 8.0740 0.00000 321 8.0827 0.00000 322 8.1008 0.00000 323 8.1285 0.00000 324 8.1682 0.00000 325 8.2471 0.00000 326 8.2909 0.00000 327 8.3306 0.00000 328 8.3658 0.00000 329 8.3808 0.00000 330 8.4279 0.00000 331 8.4751 0.00000 332 8.4875 0.00000 333 8.5117 0.00000 334 8.5426 0.00000 335 8.5792 0.00000 336 8.6069 0.00000 337 8.6097 0.00000 338 8.6287 0.00000 339 8.6359 0.00000 340 8.6504 0.00000 341 8.7299 0.00000 342 8.7369 0.00000 343 8.7533 0.00000 344 8.8476 0.00000 345 8.8534 0.00000 346 8.8647 0.00000 347 8.8786 0.00000 348 8.8970 0.00000 349 8.9150 0.00000 350 8.9984 0.00000 351 9.0164 0.00000 352 9.0791 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2257 2.00000 2 -28.2257 2.00000 3 -27.9279 2.00000 4 -27.9279 2.00000 5 -27.7673 2.00000 6 -27.7673 2.00000 7 -27.7611 2.00000 8 -27.7611 2.00000 9 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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 0.096 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.096 -2.124 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.000 0.000 -16.789 -0.000 -0.000 -16.541 -0.000 -0.000 -0.000 -0.001 -0.000 -16.791 0.001 -0.000 -16.543 0.001 -0.002 -0.002 -0.000 0.001 -16.792 -0.000 0.001 -16.544 0.000 0.000 -16.541 -0.000 -0.000 -16.289 -0.000 -0.000 -0.000 -0.001 -0.000 -16.543 0.001 -0.000 -16.292 0.001 -0.002 -0.002 -0.000 0.001 -16.544 -0.000 0.001 -16.292 -0.000 -0.000 -0.002 0.000 0.000 -0.002 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.001 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -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 2.001 -0.006 0.000 -0.010 -0.037 0.000 0.010 0.037 0.000 0.000 0.000 -0.000 0.001 -0.006 0.209 0.000 0.071 0.062 0.000 -0.064 -0.040 0.000 0.000 0.001 -0.001 -0.002 0.000 0.000 3.297 0.000 0.000 -1.283 0.000 0.000 0.037 0.006 0.000 0.000 0.000 -0.010 0.071 0.000 3.122 -0.030 0.000 -1.144 0.034 0.000 0.000 0.033 -0.011 -0.007 -0.037 0.062 0.000 -0.030 3.112 0.000 0.034 -1.134 0.000 0.000 -0.025 -0.015 0.004 0.000 0.000 -1.283 0.000 0.000 1.282 0.000 0.000 -0.028 -0.006 0.000 0.000 0.000 0.010 -0.064 0.000 -1.144 0.034 0.000 1.176 -0.039 0.000 0.000 -0.027 0.012 0.006 0.037 -0.040 0.000 0.034 -1.134 0.000 -0.039 1.167 0.000 0.000 0.020 0.013 -0.000 0.000 0.000 0.037 0.000 0.000 -0.028 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.006 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.001 0.000 0.033 -0.025 0.000 -0.027 0.020 0.000 0.000 0.006 0.001 -0.001 -0.000 -0.001 0.000 -0.011 -0.015 0.000 0.012 0.013 0.000 0.000 0.001 0.003 -0.000 0.001 -0.002 0.000 -0.007 0.004 0.000 0.006 -0.000 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2923606 Edisp (eV): -12.29546 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1132.50952 1132.50952 1132.50952 Ewald -5226.56159 -8032.21580 -7378.22309 0.00000 -0.00000 384.11921 Hartree 5951.29011 4063.16799 4326.45643 0.00001 -0.00010 326.80530 E(xc) -2508.27540 -2513.20044 -2510.41141 0.00046 0.00003 0.80049 Local -8977.41704 -4478.74457 -5245.50669 0.00358 0.00018 -720.61438 n-local -685.24637 -693.20381 -686.96207 0.00372 -0.00334 -2.68446 augment 156.76101 168.85928 158.43683 -0.00060 -0.00020 1.55590 Kinetic 10169.01328 10366.16688 10218.86696 0.06961 0.00041 9.34521 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.69522 -14.61408 -13.94642 -0.00000 0.00000 0.45726 ------------------------------------------------------------------------------------- Total -1.62170 -1.27504 1.22005 0.00000 0.00000 -0.21547 in kB -1.70411 -1.33983 1.28205 0.00000 0.00000 -0.22642 external pressure = -0.59 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 650.00 volume of cell : 1524.70 direct lattice vectors reciprocal lattice vectors 19.820674606 0.000000000 -0.241375937 0.050512416 -0.061974793 0.004930713 9.910337303 8.067796198 -0.120687968 0.000000000 0.123949586 0.000000000 -0.931832952 0.000000000 9.546111583 0.001277220 0.000000000 0.104879369 length of vectors 19.822144288 12.779619968 9.591483671 0.080104251 0.123949586 0.104887145 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.030141 -0.015717 18.28733 1.84446 3.41117 0.008393 0.030141 0.015717 8.37700 6.22334 3.53186 0.008393 -0.030141 0.015717 10.51184 6.22334 5.77288 -0.008393 -0.030141 -0.015717 19.53184 1.53390 6.89636 0.110634 0.132051 -0.070763 19.17768 1.53390 2.16700 -0.110634 0.132051 0.070763 9.26734 6.53390 2.28768 -0.110634 -0.132051 0.070763 9.62150 6.53390 7.01705 0.110634 -0.132051 -0.070763 3.70008 2.01670 3.11314 0.001058 0.059259 -0.017105 15.18876 2.01670 6.19160 -0.001058 0.059259 0.017105 25.09910 6.05110 6.07091 -0.001058 -0.059259 0.017105 13.61042 6.05110 2.99245 0.001058 -0.059259 -0.017105 22.56644 3.18968 2.48280 -0.034768 0.014867 -0.018644 16.14308 3.18968 6.58056 0.034768 0.014867 0.018644 6.23274 4.87812 6.70125 0.034768 -0.014867 0.018644 12.65610 4.87812 2.60348 -0.034768 -0.014867 -0.018644 13.14324 -0.00000 7.62002 0.157437 0.000000 -0.034386 5.74560 -0.00000 1.68472 -0.157437 0.000000 0.034386 12.14440 -0.00000 8.87857 0.047008 0.000000 -0.020057 6.74444 -0.00000 0.42616 -0.047008 0.000000 0.020057 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0802653354 eV energy without entropy= -689.0802653354 energy(sigma->0) = -689.08026534 d Force = 0.3489350E-02[ 0.333E-02, 0.365E-02] d Energy = 0.3523856E-02-0.345E-04 d Force =-0.8411035E+00[-0.838E+00,-0.845E+00] d Ewald =-0.2009642E+00-0.640E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003524 1 .order -0.003567 -0.003708 -0.003426 (g-gl).g = 0.148E+00 g.g = 0.126E+00 gl.gl = 0.432E-01 g(Force) = 0.124E+00 g(Stress)= 0.212E-02 ortho =-0.136E-02 gamma = 3.42172 trial = 0.03051 opt step = 0.12204 (harmonic = 0.40145) maximal distance =0.01317518 next E = -689.101132 (d E = -0.02439) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4825098E-03 (-0.2546186E+00) number of electron 559.9999955 magnetization augmentation part 35.1115403 magnetization free energy = -0.676784354734E+03 energy without entropy= -0.676784354734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.4408438E-02 (-0.5299772E-02) number of electron 559.9999955 magnetization augmentation part 35.1172510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0066 1.0066 free energy = -0.676788763171E+03 energy without entropy= -0.676788763171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3778967E-03 (-0.1107009E-03) number of electron 559.9999955 magnetization augmentation part 35.1186938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4745 0.9917 1.9574 free energy = -0.676788385275E+03 energy without entropy= -0.676788385275E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6975860E-04 (-0.8604542E-04) number of electron 559.9999955 magnetization augmentation part 35.1186938 magnetization free energy = -0.676788315516E+03 energy without entropy= -0.676788315516E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5116 2 -35.5116 3 -35.1997 4 -35.1997 5 -35.0403 6 -35.0403 7 -35.0403 8 -35.0403 9 -39.0540 10 -39.4864 11 -39.0355 12 -39.0355 13 -38.9942 14 -38.9942 15 -38.9942 16 -38.9942 17 -95.0708 18 -95.0708 19 -95.0708 20 -95.0708 21 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0.017445 25.10311 6.04815 6.06570 -0.008516 -0.032763 0.017445 13.61215 6.04815 2.98784 0.008516 -0.032763 -0.017445 22.57127 3.18934 2.47822 -0.052532 0.022244 -0.028688 16.14400 3.18934 6.57531 0.052532 0.022244 0.028688 6.23156 4.87523 6.69852 0.052532 -0.022244 0.028688 12.65884 4.87523 2.60143 -0.052532 -0.022244 -0.028688 13.14616 0.00000 7.61946 0.147756 0.000000 -0.047323 5.74424 0.00000 1.68048 -0.147756 0.000000 0.047323 12.14700 0.00000 8.87565 0.032779 0.000000 -0.004018 6.74340 0.00000 0.42430 -0.032779 0.000000 0.004018 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0893299618 eV energy without entropy= -689.0893299618 energy(sigma->0) = -689.08932996 d Force = 0.8405215E-02[ 0.682E-02, 0.999E-02] d Energy = 0.9064626E-02-0.659E-03 d Force =-0.2481437E+01[-0.245E+01,-0.251E+01] d Ewald =-0.5578134E+00-0.192E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1588296E-01 (-0.1025434E+01) number of electron 559.9999962 magnetization augmentation part 35.1081812 magnetization free energy = -0.676772502319E+03 energy without entropy= -0.676772502319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1821426E-01 (-0.2182144E-01) number of electron 559.9999962 magnetization augmentation part 35.1203359 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9972 0.9972 free energy = -0.676790716584E+03 energy without entropy= -0.676790716584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1629383E-02 (-0.4503944E-03) number of electron 559.9999962 magnetization augmentation part 35.1225884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4605 0.9853 1.9358 free energy = -0.676789087201E+03 energy without entropy= -0.676789087201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3007384E-03 (-0.3614912E-03) number of electron 559.9999962 magnetization augmentation part 35.1215710 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 2.1445 1.0206 1.0206 free energy = -0.676788786462E+03 energy without entropy= -0.676788786462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 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2.59732 -0.087393 -0.037105 -0.049032 13.15200 0.00000 7.61835 0.128292 0.000000 -0.073360 5.74153 0.00000 1.67202 -0.128292 0.000000 0.073360 12.15221 0.00000 8.86980 0.004791 0.000000 0.027544 6.74133 0.00000 0.42057 -0.004791 0.000000 -0.027544 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1008527648 eV energy without entropy= -689.1008527648 energy(sigma->0) = -689.10085276 d Force = 0.1041868E-01[ 0.720E-02, 0.136E-01] d Energy = 0.1152280E-01-0.110E-02 d Force =-0.4773428E+01[-0.464E+01,-0.490E+01] d Ewald =-0.9124633E+00-0.386E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9216996E-01 (-0.4086897E+01) number of electron 559.9999969 magnetization augmentation part 35.0991602 magnetization free energy = -0.676696616498E+03 energy without entropy= -0.676696616498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.7280539E-01 (-0.8738790E-01) number of electron 559.9999969 magnetization augmentation part 35.1254305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9999 0.9999 free energy = -0.676769421886E+03 energy without entropy= -0.676769421886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.6561655E-02 (-0.1786530E-02) number of electron 559.9999969 magnetization augmentation part 35.1277456 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4602 0.9848 1.9357 free energy = -0.676762860230E+03 energy without entropy= -0.676762860230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1250992E-02 (-0.1397127E-02) number of electron 559.9999969 magnetization augmentation part 35.1247093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3924 2.1283 1.0245 1.0245 free energy = -0.676761609238E+03 energy without entropy= -0.676761609238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1074100E-03 (-0.2418563E-03) number of electron 559.9999969 magnetization augmentation part 35.1228280 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3378 2.3148 1.1024 1.1024 0.8315 free energy = -0.676761501828E+03 energy without entropy= -0.676761501828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.4613339E-04 (-0.4736671E-04) number of electron 559.9999969 magnetization augmentation part 35.1228280 magnetization free energy = -0.676761547962E+03 energy without entropy= -0.676761547962E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5303 2 -35.5303 3 -35.2181 4 -35.2181 5 -35.0510 6 -35.0510 7 -35.0510 8 -35.0510 9 -39.0075 10 -39.4010 11 -39.0334 12 -39.0334 13 -38.9583 14 -38.9583 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-0.120275 -0.019770 15.20222 2.01470 6.17274 -0.052114 -0.120275 0.019770 25.12721 6.03049 6.03442 -0.052114 0.120275 0.019770 13.62257 6.03049 2.96015 0.052114 0.120275 -0.019770 22.60027 3.18729 2.45076 -0.157509 0.066891 -0.088099 16.14951 3.18729 6.54380 0.157509 0.066891 0.088099 6.22452 4.85790 6.68213 0.157509 -0.066891 0.088099 12.67528 4.85790 2.58909 -0.157509 -0.066891 -0.088099 13.16368 0.00000 7.61611 0.086100 -0.000000 -0.125868 5.73612 0.00000 1.65510 -0.086100 -0.000000 0.125868 12.16262 0.00000 8.85809 -0.051988 -0.000000 0.088876 6.73718 0.00000 0.41313 0.051988 -0.000000 -0.088876 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0956705128 eV energy without entropy= -689.0956705128 energy(sigma->0) = -689.09567051 d Force =-0.5539530E-02[-0.255E-01, 0.144E-01] d Energy =-0.5182252E-02-0.357E-03 d Force =-0.8798711E+01[-0.829E+01,-0.930E+01] d Ewald =-0.1021696E+01-0.778E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3840528E-02 (-0.1652501E+01) number of electron 559.9999966 magnetization augmentation part 35.1400387 magnetization free energy = -0.676757661300E+03 energy without entropy= -0.676757661300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2900587E-01 (-0.3460795E-01) number of electron 559.9999966 magnetization augmentation part 35.1260384 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9640 0.9640 free energy = -0.676786667165E+03 energy without entropy= -0.676786667165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2663290E-02 (-0.7401110E-03) number of electron 559.9999966 magnetization augmentation part 35.1186377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4415 1.0044 1.8786 free energy = -0.676784003875E+03 energy without entropy= -0.676784003875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6133048E-03 (-0.5749470E-03) number of electron 559.9999966 magnetization augmentation part 35.1185649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3939 2.1464 1.0177 1.0177 free energy = -0.676783390570E+03 energy without entropy= -0.676783390570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.5022718E-04 (-0.9699835E-04) number of electron 559.9999966 magnetization augmentation part 35.1185649 magnetization free energy = -0.676783340343E+03 energy without entropy= -0.676783340343E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5255 2 -35.5255 3 -35.2127 4 -35.2127 5 -35.0481 6 -35.0481 7 -35.0481 8 -35.0481 9 -39.0228 10 -39.4316 11 -39.0368 12 -39.0368 13 -38.9720 14 -38.9720 15 -38.9720 16 -38.9720 17 -95.0626 18 -95.0626 19 -95.0626 20 -95.0626 21 -94.8274 22 -94.8274 23 -94.8274 24 -94.8274 25 -93.8607 26 -93.8607 27 -93.5372 28 -93.5372 29 -93.2840 30 -93.2840 31 -93.2840 32 -93.2840 33 -74.3949 34 -74.3949 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117 -38.8810 118 -38.8810 119 -38.6462 120 -38.6462 121 -38.6462 122 -38.6462 123 -38.4646 124 -38.4646 125 -38.4646 126 -38.4646 127 -38.5502 128 -38.5502 129 -38.7506 130 -38.7506 E-fermi : -0.2402 XC(G=0): -8.5466 alpha+bet : -7.7336 Fermi energy: -0.2401528580 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2430 2.00000 2 -28.2430 2.00000 3 -27.9438 2.00000 4 -27.9438 2.00000 5 -27.7768 2.00000 6 -27.7768 2.00000 7 -27.7705 2.00000 8 -27.7704 2.00000 9 -23.4953 2.00000 10 -23.4864 2.00000 11 -23.4304 2.00000 12 -23.4276 2.00000 13 -23.2443 2.00000 14 -23.2362 2.00000 15 -23.1778 2.00000 16 -23.1717 2.00000 17 -20.2884 2.00000 18 -20.2704 2.00000 19 -19.9550 2.00000 20 -19.9362 2.00000 21 -19.9329 2.00000 22 -19.9184 2.00000 23 -19.8955 2.00000 24 -19.8885 2.00000 25 -19.8866 2.00000 26 -19.8702 2.00000 27 -19.8129 2.00000 28 -19.8128 2.00000 29 -19.7745 2.00000 30 -19.7744 2.00000 31 -19.7024 2.00000 32 -19.6983 2.00000 33 -19.6291 2.00000 34 -19.6131 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0.009834 0.004403 5.46903 1.79521 8.16389 0.020969 -0.009834 0.004403 13.42679 1.79521 1.11951 -0.020969 -0.009834 -0.004403 20.33978 3.82399 8.50318 0.093775 -0.060106 0.051758 18.39537 3.82399 0.51639 -0.093775 -0.060106 -0.051758 8.47570 4.22942 0.64830 -0.093775 0.060106 -0.051758 10.42011 4.22942 8.63509 0.093775 0.060106 0.051758 20.86693 4.20094 3.75698 0.000528 0.000527 -0.032902 17.86822 4.20094 5.26259 -0.000528 0.000527 0.032902 7.94855 3.85247 5.39451 -0.000528 -0.000527 0.032902 10.94726 3.85247 3.88889 0.000528 -0.000527 -0.032902 20.69391 5.10275 5.99684 0.024434 -0.001835 0.001207 18.04124 5.10275 3.02273 -0.024434 -0.001835 -0.001207 8.12158 2.95066 3.15464 -0.024434 0.001835 -0.001207 10.77424 2.95066 6.12875 0.024434 0.001835 0.001207 20.81029 6.62049 4.07608 0.042084 -0.012563 0.006542 17.92486 6.62049 4.94349 -0.042084 -0.012563 -0.006542 8.00519 1.43292 5.07540 -0.042084 0.012563 -0.006542 10.89063 1.43292 4.20799 0.042084 0.012563 0.006542 20.29693 1.41080 8.86093 -0.049064 0.015444 -0.031980 18.43822 1.41080 0.15864 0.049064 0.015444 0.031980 8.51856 6.64260 0.29055 0.049064 -0.015444 0.031980 10.37726 6.64260 8.99284 -0.049064 -0.015444 -0.031980 21.22347 2.95475 1.21832 -0.039993 0.036686 0.126287 17.51168 2.95475 7.80124 0.039993 0.036686 -0.126287 7.59202 5.09866 7.93316 0.039993 -0.036686 -0.126287 11.30380 5.09866 1.35024 -0.039993 -0.036686 0.126287 22.75568 5.38572 4.74227 0.009312 0.007875 0.028343 15.97946 5.38572 4.27729 -0.009312 0.007875 -0.028343 6.05980 2.66769 4.40921 -0.009312 -0.007875 -0.028343 12.83602 2.66769 4.87419 0.009312 -0.007875 0.028343 3.38406 2.67119 0.11877 0.008883 0.056220 -0.020680 15.51176 2.67119 9.16463 -0.008883 0.056220 0.020680 25.43142 5.38222 9.03271 -0.008883 -0.056220 0.020680 13.30373 5.38222 -0.01315 0.008883 -0.056220 -0.020680 0.83117 0.00000 2.02152 -0.234027 0.000000 -0.042071 18.06464 0.00000 7.26188 0.234027 0.000000 0.042071 9.97993 0.00000 6.61053 -0.186289 0.000000 -0.064414 8.91589 0.00000 2.67286 0.186289 0.000000 0.064414 3.59246 2.77389 6.11134 0.071783 -0.007182 0.024032 15.30336 2.77389 3.17206 -0.071783 -0.007182 -0.024032 25.22302 5.27951 3.04014 -0.071783 0.007182 -0.024032 13.51212 5.27951 5.97942 0.071783 0.007182 0.024032 20.33802 5.82531 1.45249 0.130230 0.122016 -0.018319 18.39713 5.82531 7.56707 -0.130230 0.122016 0.018319 8.47746 2.22810 7.69899 -0.130230 -0.122016 0.018319 10.41836 2.22810 1.58441 0.130230 -0.122016 -0.018319 19.64198 2.14985 6.11886 0.049857 -0.186083 0.047982 19.09317 2.14985 2.90070 -0.049857 -0.186083 -0.047982 9.17350 5.90356 3.03262 -0.049857 0.186083 -0.047982 9.72232 5.90356 6.25078 0.049857 0.186083 0.047982 3.59346 2.99300 3.19314 0.049340 0.010659 0.011024 15.30236 2.99300 6.09025 -0.049340 0.010659 -0.011024 25.22202 5.06040 5.95834 -0.049340 -0.010659 -0.011024 13.51313 5.06040 3.06123 0.049340 -0.010659 0.011024 12.20328 0.00000 7.88729 -0.046198 0.000000 0.112729 6.69254 0.00000 1.39611 0.046198 0.000000 -0.112729 1.80619 0.00000 1.90526 0.237652 0.000000 0.045410 17.08963 0.00000 7.37814 -0.237652 0.000000 -0.045410 0.72730 0.00000 2.99164 -0.091792 0.000000 0.004571 18.16852 0.00000 6.29175 0.091792 0.000000 -0.004571 10.90428 0.00000 7.00568 -0.182646 0.000000 0.059887 7.99154 0.00000 2.27772 0.182646 0.000000 -0.059887 9.37155 0.00000 7.37173 0.199753 0.000000 -0.070817 9.52427 0.00000 1.91166 -0.199753 0.000000 0.070817 4.21994 2.44806 6.83008 -0.022222 0.038269 -0.022953 14.67588 2.44806 2.45332 0.022222 0.038269 0.022953 24.59554 5.60535 2.32140 0.022222 -0.038269 0.022953 14.13961 5.60535 6.69816 -0.022222 -0.038269 -0.022953 3.06185 1.98476 5.84868 -0.056168 -0.028798 -0.044864 15.83397 1.98476 3.43472 0.056168 -0.028798 0.044864 25.75363 6.06865 3.30280 0.056168 0.028798 0.044864 12.98152 6.06865 5.71676 -0.056168 0.028798 -0.044864 21.25192 5.80210 1.07298 -0.057391 -0.063055 -0.090795 17.48323 5.80210 7.94658 0.057391 -0.063055 0.090795 7.56356 2.25130 8.07850 0.057391 0.063055 0.090795 11.33226 2.25130 1.20490 -0.057391 0.063055 -0.090795 20.48225 6.29567 2.30994 -0.090728 -0.045795 0.022811 18.25290 6.29567 6.70962 0.090728 -0.045795 -0.022811 8.33324 1.75773 6.84154 0.090728 0.045795 -0.022811 10.56258 1.75773 2.44186 -0.090728 0.045795 0.022811 20.42710 1.85742 5.60991 -0.094582 0.070897 0.031439 18.30805 1.85742 3.40965 0.094582 0.070897 -0.031439 8.38838 6.19598 3.54157 0.094582 -0.070897 -0.031439 10.50744 6.19598 5.74183 -0.094582 -0.070897 0.031439 19.57886 1.53270 6.88179 0.123231 0.179266 -0.075921 19.15629 1.53270 2.13777 -0.123231 0.179266 0.075921 9.23663 6.52071 2.26969 -0.123231 -0.179266 0.075921 9.65919 6.52071 7.01371 0.123231 -0.179266 -0.075921 3.69849 2.01542 3.10380 0.033641 -0.055590 -0.018877 15.19733 2.01542 6.17959 -0.033641 -0.055590 0.018877 25.11699 6.03798 6.04768 -0.033641 0.055590 0.018877 13.61816 6.03798 2.97189 0.033641 0.055590 -0.018877 22.58797 3.18816 2.46240 -0.113502 0.047488 -0.063559 16.14717 3.18816 6.55716 0.113502 0.047488 0.063559 6.22751 4.86525 6.68908 0.113502 -0.047488 0.063559 12.66831 4.86525 2.59432 -0.113502 -0.047488 -0.063559 13.15625 0.00000 7.61753 0.111397 0.000000 -0.091631 5.73956 0.00000 1.66586 -0.111397 0.000000 0.091631 12.15600 0.00000 8.86553 -0.015791 0.000000 0.047239 6.73981 0.00000 0.41787 0.015791 0.000000 -0.047239 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1034711665 eV energy without entropy= -689.1034711665 energy(sigma->0) = -689.10347117 d Force = 0.8157991E-02[ 0.144E-03, 0.162E-01] d Energy = 0.7800654E-02 0.357E-03 d Force = 0.5447729E+01[ 0.565E+01, 0.524E+01] d Ewald = 0.5106549E+00 0.494E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7346579E-02 (-0.3319398E-01) number of electron 559.9999965 magnetization augmentation part 35.1211024 magnetization free energy = -0.676790737150E+03 energy without entropy= -0.676790737150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.6283869E-03 (-0.8080495E-03) number of electron 559.9999965 magnetization augmentation part 35.1210463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1504 1.1504 free energy = -0.676791365537E+03 energy without entropy= -0.676791365537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.9614947E-04 (-0.2765726E-04) number of electron 559.9999965 magnetization augmentation part 35.1210463 magnetization free energy = -0.676791269387E+03 energy without entropy= -0.676791269387E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5250 2 -35.5250 3 -35.2132 4 -35.2132 5 -35.0482 6 -35.0482 7 -35.0482 8 -35.0482 9 -39.0240 10 -39.4309 11 -39.0347 12 -39.0347 13 -38.9736 14 -38.9736 15 -38.9736 16 -38.9736 17 -95.0639 18 -95.0639 19 -95.0639 20 -95.0639 21 -94.8269 22 -94.8269 23 -94.8269 24 -94.8269 25 -93.8654 26 -93.8654 27 -93.5376 28 -93.5376 29 -93.2818 30 -93.2818 31 -93.2818 32 -93.2818 33 -74.3978 34 -74.3978 35 -74.3978 36 -74.3978 37 -74.5195 38 -74.5195 39 -74.5195 40 -74.5195 41 -74.5674 42 -74.5674 43 -74.5674 44 -74.5674 45 -74.7477 46 -74.7477 47 -74.7477 48 -74.7477 49 -74.5555 50 -74.5556 51 -74.5555 52 -74.5556 53 -74.4675 54 -74.4675 55 -74.4675 56 -74.4675 57 -74.6468 58 -74.6468 59 -74.6468 60 -74.6468 61 -74.1441 62 -74.1440 63 -74.1441 64 -74.1440 65 -75.4985 66 -75.4985 67 -74.7502 68 -74.7502 69 -75.1560 70 -75.1560 71 -75.1560 72 -75.1560 73 -74.7534 74 -74.7534 75 -74.7534 76 -74.7534 77 -75.2521 78 -75.2521 79 -75.2521 80 -75.2521 81 -75.1170 82 -75.1169 83 -75.1170 84 -75.1169 85 -75.0534 86 -75.0534 87 -38.9623 88 -38.9623 89 -39.3421 90 -39.3421 91 -37.8393 92 -37.8393 93 -38.8669 94 -38.8669 95 -38.2666 96 -38.2665 97 -38.2666 98 -38.2665 99 -38.7483 100 -38.7483 101 -38.7483 102 -38.7483 103 -38.1835 104 -38.1836 105 -38.1835 106 -38.1836 107 -38.4078 108 -38.4078 109 -38.4078 110 -38.4078 111 -38.8971 112 -38.8971 113 -38.8971 114 -38.8971 115 -38.9018 116 -38.9018 117 -38.9018 118 -38.9018 119 -38.6440 120 -38.6440 121 -38.6440 122 -38.6440 123 -38.4509 124 -38.4509 125 -38.4509 126 -38.4509 127 -38.5357 128 -38.5357 129 -38.7548 130 -38.7548 E-fermi : -0.2409 XC(G=0): -8.5466 alpha+bet : -7.7336 Fermi energy: -0.2409139672 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2423 2.00000 2 -28.2423 2.00000 3 -27.9442 2.00000 4 -27.9441 2.00000 5 -27.7767 2.00000 6 -27.7766 2.00000 7 -27.7703 2.00000 8 -27.7702 2.00000 9 -23.4967 2.00000 10 -23.4879 2.00000 11 -23.4319 2.00000 12 -23.4291 2.00000 13 -23.2436 2.00000 14 -23.2355 2.00000 15 -23.1772 2.00000 16 -23.1712 2.00000 17 -20.2790 2.00000 18 -20.2604 2.00000 19 -19.9678 2.00000 20 -19.9438 2.00000 21 -19.9290 2.00000 22 -19.9189 2.00000 23 -19.9026 2.00000 24 -19.8891 2.00000 25 -19.8881 2.00000 26 -19.8734 2.00000 27 -19.8077 2.00000 28 -19.8069 2.00000 29 -19.7726 2.00000 30 -19.7723 2.00000 31 -19.6984 2.00000 32 -19.6946 2.00000 33 -19.6319 2.00000 34 -19.6152 2.00000 35 -19.6005 2.00000 36 -19.5666 2.00000 37 -19.3541 2.00000 38 -19.3139 2.00000 39 -19.2685 2.00000 40 -19.2640 2.00000 41 -19.2610 2.00000 42 -19.2537 2.00000 43 -19.2283 2.00000 44 -19.2269 2.00000 45 -19.2163 2.00000 46 -19.2023 2.00000 47 -19.1544 2.00000 48 -19.1543 2.00000 49 -19.1237 2.00000 50 -19.1104 2.00000 51 -19.0903 2.00000 52 -19.0557 2.00000 53 -19.0397 2.00000 54 -19.0378 2.00000 55 -19.0264 2.00000 56 -18.9927 2.00000 57 -18.9881 2.00000 58 -18.9859 2.00000 59 -18.9438 2.00000 60 -18.9195 2.00000 61 -18.8795 2.00000 62 -18.8552 2.00000 63 -13.5304 2.00000 64 -13.5289 2.00000 65 -13.0871 2.00000 66 -13.0852 2.00000 67 -13.0308 2.00000 68 -13.0299 2.00000 69 -12.9071 2.00000 70 -12.9046 2.00000 71 -11.7571 2.00000 72 -11.7569 2.00000 73 -11.7373 2.00000 74 -11.7355 2.00000 75 -11.7124 2.00000 76 -11.7122 2.00000 77 -11.4788 2.00000 78 -11.4780 2.00000 79 -11.4416 2.00000 80 -11.4387 2.00000 81 -11.4282 2.00000 82 -11.4269 2.00000 83 -11.3569 2.00000 84 -11.3497 2.00000 85 -11.3192 2.00000 86 -11.3129 2.00000 87 -11.2881 2.00000 88 -11.2855 2.00000 89 -11.2663 2.00000 90 -11.2657 2.00000 91 -11.2642 2.00000 92 -11.2631 2.00000 93 -11.2496 2.00000 94 -11.2491 2.00000 95 -9.5581 2.00000 96 -9.3868 2.00000 97 -9.3448 2.00000 98 -9.2500 2.00000 99 -9.1698 2.00000 100 -8.9687 2.00000 101 -8.9619 2.00000 102 -8.7978 2.00000 103 -8.2192 2.00000 104 -8.1480 2.00000 105 -7.8517 2.00000 106 -7.8170 2.00000 107 -7.8164 2.00000 108 -7.7858 2.00000 109 -7.7806 2.00000 110 -7.7455 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2.00000 211 -2.4771 2.00000 212 -2.4171 2.00000 213 -2.4114 2.00000 214 -2.3581 2.00000 215 -2.2788 2.00000 216 -2.2322 2.00000 217 -2.1885 2.00000 218 -2.1874 2.00000 219 -2.1479 2.00000 220 -2.0395 2.00000 221 -1.9957 2.00000 222 -1.9905 2.00000 223 -1.9883 2.00000 224 -1.9301 2.00000 225 -1.9230 2.00000 226 -1.8998 2.00000 227 -1.8789 2.00000 228 -1.8619 2.00000 229 -1.8028 2.00000 230 -1.7290 2.00000 231 -1.7204 2.00000 232 -1.6584 2.00000 233 -1.6527 2.00000 234 -1.6108 2.00000 235 -1.6107 2.00000 236 -1.5592 2.00000 237 -1.4326 2.00000 238 -1.4139 2.00000 239 -1.4131 2.00000 240 -1.4030 2.00000 241 -1.3382 2.00000 242 -1.3335 2.00000 243 -1.3329 2.00000 244 -1.3242 2.00000 245 -1.2737 2.00000 246 -1.2501 2.00000 247 -1.2370 2.00000 248 -1.2177 2.00000 249 -1.2056 2.00000 250 -1.1903 2.00000 251 -1.1822 2.00000 252 -1.1137 2.00000 253 -1.0989 2.00000 254 -1.0798 2.00000 255 -1.0731 2.00000 256 -1.0652 2.00000 257 -1.0591 2.00000 258 -1.0536 2.00000 259 -1.0313 2.00000 260 -1.0220 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5.82506 7.56619 -0.096353 0.114291 0.016314 8.47640 2.22721 7.69863 -0.096353 -0.114291 0.016314 10.42001 2.22721 1.58460 0.096353 -0.114291 -0.016314 19.64293 2.14861 6.11869 0.025173 -0.119237 0.009356 19.09393 2.14861 2.89967 -0.025173 -0.119237 -0.009356 9.17370 5.90366 3.03211 -0.025173 0.119237 -0.009356 9.72270 5.90366 6.25112 0.025173 0.119237 0.009356 3.59406 2.99275 3.19315 0.016628 0.011230 -0.007800 15.30234 2.99275 6.09008 -0.016628 0.011230 0.007800 25.22257 5.05951 5.95764 -0.016628 -0.011230 0.007800 13.51429 5.05951 3.06072 0.016628 -0.011230 -0.007800 12.20374 0.00000 7.88808 -0.007156 -0.000000 0.074923 6.69266 0.00000 1.39515 0.007156 -0.000000 -0.074923 1.80725 0.00000 1.90485 0.146525 -0.000000 0.056163 17.08916 0.00000 7.37838 -0.146525 -0.000000 -0.056163 0.72609 0.00000 2.99049 -0.094490 -0.000000 -0.002519 18.17031 0.00000 6.29274 0.094490 -0.000000 0.002519 10.90474 0.00000 7.00670 -0.195804 -0.000000 0.048269 7.99166 0.00000 2.27653 0.195804 -0.000000 -0.048269 9.37217 0.00000 7.36970 0.161210 -0.000000 -0.026622 9.52423 0.00000 1.91353 -0.161210 -0.000000 0.026622 4.21991 2.44781 6.82981 -0.012851 0.031440 -0.010521 14.67649 2.44781 2.45342 0.012851 0.031440 0.010521 24.59672 5.60446 2.32099 0.012851 -0.031440 0.010521 14.14014 5.60446 6.69737 -0.012851 -0.031440 -0.010521 3.06196 1.98330 5.84830 -0.041290 -0.007787 -0.035952 15.83444 1.98330 3.43493 0.041290 -0.007787 0.035952 25.75467 6.06896 3.30250 0.041290 0.007787 0.035952 12.98219 6.06896 5.71586 -0.041290 0.007787 -0.035952 21.25242 5.80099 1.07043 -0.033562 -0.060686 -0.094253 17.48444 5.80099 7.94792 0.033562 -0.060686 0.094253 7.56421 2.25128 8.08036 0.033562 0.060686 0.094253 11.33219 2.25128 1.20287 -0.033562 0.060686 -0.094253 20.48566 6.29434 2.30983 -0.084565 -0.040385 0.025453 18.25121 6.29434 6.70853 0.084565 -0.040385 -0.025453 8.33098 1.75793 6.84097 0.084565 0.040385 -0.025453 10.56543 1.75793 2.44226 -0.084565 0.040385 0.025453 20.42695 1.85861 5.60827 -0.066721 0.058127 0.015468 18.30991 1.85861 3.41009 0.066721 0.058127 -0.015468 8.38968 6.19366 3.54252 0.066721 -0.058127 -0.015468 10.50672 6.19366 5.74071 -0.066721 -0.058127 0.015468 19.58266 1.53355 6.88147 0.120582 0.132414 -0.022344 19.15420 1.53355 2.13689 -0.120582 0.132414 0.022344 9.23397 6.51872 2.26933 -0.120582 -0.132414 0.022344 9.66243 6.51872 7.01390 0.120582 -0.132414 -0.022344 3.69862 2.01499 3.10344 0.033006 -0.047702 -0.017462 15.19778 2.01499 6.17979 -0.033006 -0.047702 0.017462 25.11801 6.03728 6.04735 -0.033006 0.047702 0.017462 13.61885 6.03728 2.97101 0.033006 0.047702 -0.017462 22.58873 3.18824 2.46145 -0.085165 0.039366 -0.049670 16.14814 3.18824 6.55691 0.085165 0.039366 0.049670 6.22791 4.86403 6.68935 0.085165 -0.039366 0.049670 12.66850 4.86403 2.59389 -0.085165 -0.039366 -0.049670 13.15782 0.00000 7.61783 0.068763 -0.000000 -0.081008 5.73858 0.00000 1.66541 -0.068763 -0.000000 0.081008 12.15682 0.00000 8.86597 -0.017413 -0.000000 0.065888 6.73958 0.00000 0.41726 0.017413 -0.000000 -0.065888 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1120264904 eV energy without entropy= -689.1120264904 energy(sigma->0) = -689.11202649 d Force = 0.8274502E-02[ 0.703E-02, 0.952E-02] d Energy = 0.8555324E-02-0.281E-03 d Force =-0.2874597E+00[-0.290E+00,-0.285E+00] d Ewald =-0.1170198E+00-0.170E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008555 1 .order -0.008501 -0.009721 -0.007280 (g-gl).g = 0.299E-01 g.g = 0.870E-01 gl.gl = 0.126E+00 g(Force) = 0.851E-01 g(Stress)= 0.195E-02 ortho =-0.121E-02 gamma = 0.23696 trial = 0.11209 opt step = 0.44640 (harmonic = 0.44640) maximal distance =0.01216869 next E = -689.122829 (d E = -0.01936) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4114802E-02 (-0.2933454E+00) number of electron 559.9999961 magnetization augmentation part 35.1247055 magnetization free energy = -0.676795480339E+03 energy without entropy= -0.676795480339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.5624302E-02 (-0.7119795E-02) number of electron 559.9999961 magnetization augmentation part 35.1236168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1689 1.1689 free energy = -0.676801104641E+03 energy without entropy= -0.676801104641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.7800409E-03 (-0.2377249E-03) number of electron 559.9999961 magnetization augmentation part 35.1235949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3977 1.0478 1.7476 free energy = -0.676800324600E+03 energy without entropy= -0.676800324600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1412487E-03 (-0.7214265E-04) number of electron 559.9999961 magnetization augmentation part 35.1239010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4444 2.2347 1.0493 1.0493 free energy = -0.676800183351E+03 energy without entropy= -0.676800183351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) :-0.1104949E-05 (-0.1267805E-04) number of electron 559.9999961 magnetization augmentation part 35.1239010 magnetization free energy = -0.676800184456E+03 energy without entropy= -0.676800184456E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5255 2 -35.5255 3 -35.2206 4 -35.2206 5 -35.0516 6 -35.0516 7 -35.0516 8 -35.0516 9 -39.0247 10 -39.4177 11 -39.0278 12 -39.0278 13 -38.9792 14 -38.9792 15 -38.9792 16 -38.9792 17 -95.0688 18 -95.0688 19 -95.0688 20 -95.0688 21 -94.8249 22 -94.8249 23 -94.8249 24 -94.8249 25 -93.8806 26 -93.8806 27 -93.5362 28 -93.5362 29 -93.2737 30 -93.2737 31 -93.2737 32 -93.2737 33 -74.4029 34 -74.4029 35 -74.4029 36 -74.4029 37 -74.5295 38 -74.5295 39 -74.5295 40 -74.5295 41 -74.5791 42 -74.5791 43 -74.5791 44 -74.5791 45 -74.7500 46 -74.7500 47 -74.7500 48 -74.7500 49 -74.5604 50 -74.5604 51 -74.5604 52 -74.5604 53 -74.4299 54 -74.4299 55 -74.4299 56 -74.4299 57 -74.6431 58 -74.6431 59 -74.6431 60 -74.6431 61 -74.1635 62 -74.1635 63 -74.1635 64 -74.1635 65 -75.4706 66 -75.4706 67 -74.7503 68 -74.7503 69 -75.1517 70 -75.1517 71 -75.1517 72 -75.1517 73 -74.7575 74 -74.7575 75 -74.7575 76 -74.7575 77 -75.2604 78 -75.2604 79 -75.2604 80 -75.2604 81 -75.1092 82 -75.1091 83 -75.1092 84 -75.1091 85 -75.0490 86 -75.0490 87 -38.8739 88 -38.8739 89 -39.3206 90 -39.3206 91 -37.8209 92 -37.8209 93 -38.9072 94 -38.9072 95 -38.2799 96 -38.2798 97 -38.2799 98 -38.2798 99 -38.7190 100 -38.7190 101 -38.7190 102 -38.7190 103 -38.2090 104 -38.2090 105 -38.2090 106 -38.2090 107 -38.4127 108 -38.4127 109 -38.4127 110 -38.4127 111 -38.9322 112 -38.9322 113 -38.9322 114 -38.9322 115 -38.9539 116 -38.9539 117 -38.9539 118 -38.9539 119 -38.6350 120 -38.6350 121 -38.6350 122 -38.6350 123 -38.4133 124 -38.4133 125 -38.4133 126 -38.4133 127 -38.4980 128 -38.4980 129 -38.7631 130 -38.7631 E-fermi : -0.2431 XC(G=0): -8.5464 alpha+bet : -7.7335 Fermi energy: -0.2430769034 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2426 2.00000 2 -28.2426 2.00000 3 -27.9513 2.00000 4 -27.9512 2.00000 5 -27.7801 2.00000 6 -27.7800 2.00000 7 -27.7737 2.00000 8 -27.7736 2.00000 9 -23.5025 2.00000 10 -23.4936 2.00000 11 -23.4377 2.00000 12 -23.4349 2.00000 13 -23.2413 2.00000 14 -23.2333 2.00000 15 -23.1756 2.00000 16 -23.1695 2.00000 17 -20.2488 2.00000 18 -20.2275 2.00000 19 -20.0037 2.00000 20 -19.9757 2.00000 21 -19.9184 2.00000 22 -19.9157 2.00000 23 -19.9085 2.00000 24 -19.8987 2.00000 25 -19.8830 2.00000 26 -19.8723 2.00000 27 -19.7909 2.00000 28 -19.7885 2.00000 29 -19.7656 2.00000 30 -19.7648 2.00000 31 -19.6855 2.00000 32 -19.6828 2.00000 33 -19.6384 2.00000 34 -19.6195 2.00000 35 -19.6111 2.00000 36 -19.5766 2.00000 37 -19.3588 2.00000 38 -19.3186 2.00000 39 -19.2746 2.00000 40 -19.2740 2.00000 41 -19.2644 2.00000 42 -19.2605 2.00000 43 -19.2397 2.00000 44 -19.2373 2.00000 45 -19.2292 2.00000 46 -19.2101 2.00000 47 -19.1554 2.00000 48 -19.1528 2.00000 49 -19.1223 2.00000 50 -19.1133 2.00000 51 -19.0888 2.00000 52 -19.0645 2.00000 53 -19.0398 2.00000 54 -19.0280 2.00000 55 -18.9957 2.00000 56 -18.9776 2.00000 57 -18.9747 2.00000 58 -18.9476 2.00000 59 -18.9447 2.00000 60 -18.9414 2.00000 61 -18.9047 2.00000 62 -18.8804 2.00000 63 -13.5449 2.00000 64 -13.5435 2.00000 65 -13.0867 2.00000 66 -13.0851 2.00000 67 -13.0239 2.00000 68 -13.0228 2.00000 69 -12.8995 2.00000 70 -12.8969 2.00000 71 -11.7574 2.00000 72 -11.7572 2.00000 73 -11.7372 2.00000 74 -11.7354 2.00000 75 -11.7130 2.00000 76 -11.7128 2.00000 77 -11.4858 2.00000 78 -11.4851 2.00000 79 -11.4478 2.00000 80 -11.4449 2.00000 81 -11.4352 2.00000 82 -11.4338 2.00000 83 -11.3605 2.00000 84 -11.3534 2.00000 85 -11.3227 2.00000 86 -11.3165 2.00000 87 -11.2918 2.00000 88 -11.2892 2.00000 89 -11.2691 2.00000 90 -11.2686 2.00000 91 -11.2670 2.00000 92 -11.2658 2.00000 93 -11.2530 2.00000 94 -11.2524 2.00000 95 -9.5595 2.00000 96 -9.3882 2.00000 97 -9.3464 2.00000 98 -9.2486 2.00000 99 -9.1723 2.00000 100 -8.9658 2.00000 101 -8.9622 2.00000 102 -8.7939 2.00000 103 -8.1997 2.00000 104 -8.1257 2.00000 105 -7.8799 2.00000 106 -7.8511 2.00000 107 -7.8190 2.00000 108 -7.7878 2.00000 109 -7.7712 2.00000 110 -7.7407 2.00000 111 -7.7284 2.00000 112 -7.6406 2.00000 113 -7.6194 2.00000 114 -7.6174 2.00000 115 -7.5816 2.00000 116 -7.5745 2.00000 117 -7.5502 2.00000 118 -7.5496 2.00000 119 -7.4972 2.00000 120 -7.4715 2.00000 121 -7.3119 2.00000 122 -7.3097 2.00000 123 -7.2208 2.00000 124 -7.1473 2.00000 125 -7.0893 2.00000 126 -7.0799 2.00000 127 -7.0599 2.00000 128 -7.0093 2.00000 129 -6.8932 2.00000 130 -6.8331 2.00000 131 -6.7295 2.00000 132 -6.7294 2.00000 133 -6.6989 2.00000 134 -6.6792 2.00000 135 -6.6151 2.00000 136 -6.5866 2.00000 137 -6.5240 2.00000 138 -6.4844 2.00000 139 -6.4594 2.00000 140 -6.3608 2.00000 141 -6.3454 2.00000 142 -6.3087 2.00000 143 -6.2135 2.00000 144 -6.2039 2.00000 145 -6.0804 2.00000 146 -6.0586 2.00000 147 -5.8742 2.00000 148 -5.8246 2.00000 149 -5.4808 2.00000 150 -5.4443 2.00000 151 -5.2846 2.00000 152 -5.2806 2.00000 153 -5.2375 2.00000 154 -5.1961 2.00000 155 -5.0932 2.00000 156 -5.0118 2.00000 157 -4.9652 2.00000 158 -4.8158 2.00000 159 -4.8142 2.00000 160 -4.7407 2.00000 161 -4.6750 2.00000 162 -4.5704 2.00000 163 -4.5664 2.00000 164 -4.5578 2.00000 165 -4.4479 2.00000 166 -4.4395 2.00000 167 -4.2608 2.00000 168 -4.2414 2.00000 169 -3.8717 2.00000 170 -3.7918 2.00000 171 -3.7659 2.00000 172 -3.7102 2.00000 173 -3.6576 2.00000 174 -3.6202 2.00000 175 -3.5983 2.00000 176 -3.5914 2.00000 177 -3.5637 2.00000 178 -3.5589 2.00000 179 -3.4993 2.00000 180 -3.4590 2.00000 181 -3.4558 2.00000 182 -3.4170 2.00000 183 -3.3789 2.00000 184 -3.3260 2.00000 185 -3.3230 2.00000 186 -3.3060 2.00000 187 -3.2806 2.00000 188 -3.2368 2.00000 189 -3.2165 2.00000 190 -3.1858 2.00000 191 -3.1182 2.00000 192 -3.1115 2.00000 193 -3.0697 2.00000 194 -3.0563 2.00000 195 -3.0408 2.00000 196 -2.9727 2.00000 197 -2.9474 2.00000 198 -2.9203 2.00000 199 -2.9154 2.00000 200 -2.8681 2.00000 201 -2.8537 2.00000 202 -2.7674 2.00000 203 -2.7261 2.00000 204 -2.7177 2.00000 205 -2.7072 2.00000 206 -2.6907 2.00000 207 -2.6445 2.00000 208 -2.6240 2.00000 209 -2.5373 2.00000 210 -2.4922 2.00000 211 -2.4737 2.00000 212 -2.4165 2.00000 213 -2.4062 2.00000 214 -2.3568 2.00000 215 -2.2757 2.00000 216 -2.2325 2.00000 217 -2.1957 2.00000 218 -2.1885 2.00000 219 -2.1447 2.00000 220 -2.0373 2.00000 221 -2.0080 2.00000 222 -1.9940 2.00000 223 -1.9908 2.00000 224 -1.9231 2.00000 225 -1.9195 2.00000 226 -1.8972 2.00000 227 -1.8744 2.00000 228 -1.8483 2.00000 229 -1.8097 2.00000 230 -1.7359 2.00000 231 -1.7264 2.00000 232 -1.6630 2.00000 233 -1.6504 2.00000 234 -1.6201 2.00000 235 -1.6170 2.00000 236 -1.5644 2.00000 237 -1.4297 2.00000 238 -1.4147 2.00000 239 -1.4116 2.00000 240 -1.3974 2.00000 241 -1.3367 2.00000 242 -1.3344 2.00000 243 -1.3336 2.00000 244 -1.3218 2.00000 245 -1.2756 2.00000 246 -1.2459 2.00000 247 -1.2362 2.00000 248 -1.2157 2.00000 249 -1.2084 2.00000 250 -1.1925 2.00000 251 -1.1821 2.00000 252 -1.1097 2.00000 253 -1.1021 2.00000 254 -1.0853 2.00000 255 -1.0740 2.00000 256 -1.0609 2.00000 257 -1.0574 2.00000 258 -1.0490 2.00000 259 -1.0267 2.00000 260 -1.0224 2.00000 261 -0.9948 2.00000 262 -0.9868 2.00000 263 -0.9709 2.00000 264 -0.9328 2.00000 265 -0.9295 2.00000 266 -0.9203 2.00000 267 -0.9195 2.00000 268 -0.9163 2.00000 269 -0.8697 2.00000 270 -0.8694 2.00000 271 -0.8362 2.00000 272 -0.8190 2.00000 273 -0.8125 2.00000 274 -0.7903 2.00000 275 -0.7106 2.00000 276 -0.6863 2.00000 277 -0.6637 2.00000 278 -0.6563 2.00000 279 -0.5502 2.00000 280 -0.5284 2.00000 281 4.4558 0.00000 282 5.5850 0.00000 283 5.7330 0.00000 284 6.1743 0.00000 285 6.2764 0.00000 286 6.3609 0.00000 287 6.4000 0.00000 288 6.4956 0.00000 289 6.5923 0.00000 290 6.6276 0.00000 291 6.8436 0.00000 292 6.9383 0.00000 293 6.9567 0.00000 294 7.0194 0.00000 295 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-0.062849 -0.000000 -0.046081 5.73566 0.00000 1.66403 0.062849 -0.000000 0.046081 12.15927 0.00000 8.86729 -0.021426 -0.000000 0.119174 6.73888 0.00000 0.41545 0.021426 -0.000000 -0.119174 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1228138947 eV energy without entropy= -689.1228138947 energy(sigma->0) = -689.12281389 d Force = 0.1018636E-01[-0.597E-03, 0.210E-01] d Energy = 0.1078740E-01-0.601E-03 d Force =-0.8825180E+00[-0.901E+00,-0.864E+00] d Ewald =-0.3709691E+00-0.512E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1050377E-01 (-0.6474123E-01) number of electron 559.9999959 magnetization augmentation part 35.1251235 magnetization free energy = -0.676810687124E+03 energy without entropy= -0.676810687124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.9790140E-03 (-0.1317190E-02) number of electron 559.9999959 magnetization augmentation part 35.1211393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0962 1.0962 free energy = -0.676811666138E+03 energy without entropy= -0.676811666138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1392657E-03 (-0.3459665E-04) number of electron 559.9999959 magnetization augmentation part 35.1199966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4756 1.0647 1.8864 free energy = -0.676811526872E+03 energy without entropy= -0.676811526872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.3451783E-04 (-0.1723439E-04) number of electron 559.9999959 magnetization augmentation part 35.1199966 magnetization free energy = -0.676811492354E+03 energy without entropy= -0.676811492354E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5275 2 -35.5275 3 -35.2206 4 -35.2206 5 -35.0497 6 -35.0497 7 -35.0497 8 -35.0497 9 -39.0283 10 -39.4147 11 -39.0305 12 -39.0304 13 -38.9856 14 -38.9856 15 -38.9856 16 -38.9856 17 -95.0730 18 -95.0730 19 -95.0730 20 -95.0730 21 -94.8264 22 -94.8264 23 -94.8264 24 -94.8264 25 -93.8813 26 -93.8813 27 -93.5332 28 -93.5332 29 -93.2714 30 -93.2713 31 -93.2714 32 -93.2713 33 -74.3982 34 -74.3982 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0.006672 0.002198 6.22968 4.85876 6.69174 -0.015911 -0.006672 0.002198 12.66919 4.85876 2.59272 0.015911 -0.006672 -0.002198 13.16392 0.00000 7.62019 -0.063505 0.000000 -0.037605 5.73496 0.00000 1.66427 0.063505 0.000000 0.037605 12.16017 0.00000 8.87055 -0.009631 0.000000 0.074520 6.73870 0.00000 0.41391 0.009631 0.000000 -0.074520 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1333653434 eV energy without entropy= -689.1333653434 energy(sigma->0) = -689.13336534 d Force = 0.9960488E-02[ 0.885E-02, 0.111E-01] d Energy = 0.1055145E-01-0.591E-03 d Force = 0.9734616E+00[ 0.983E+00, 0.964E+00] d Ewald = 0.1853880E+00 0.788E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010551 1 .order -0.010476 -0.011645 -0.009307 (g-gl).g = 0.671E-01 g.g = 0.654E-01 gl.gl = 0.870E-01 g(Force) = 0.632E-01 g(Stress)= 0.212E-02 ortho =-0.379E-03 gamma = 0.77144 trial = 0.17895 opt step = 0.71581 (harmonic = 0.89114) maximal distance =0.01897145 next E = -689.151809 (d E = -0.02900) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1328011E-01 (-0.5824546E+00) number of electron 559.9999954 magnetization augmentation part 35.1247277 magnetization free energy = -0.676824806981E+03 energy without entropy= -0.676824806981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.8724959E-02 (-0.1184651E-01) number of electron 559.9999954 magnetization augmentation part 35.1133865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0876 1.0876 free energy = -0.676833531940E+03 energy without entropy= -0.676833531940E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1292869E-02 (-0.3243245E-03) number of electron 559.9999954 magnetization augmentation part 35.1098959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 1.0723 1.8661 free energy = -0.676832239071E+03 energy without entropy= -0.676832239071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.3181974E-03 (-0.1661646E-03) number of electron 559.9999954 magnetization augmentation part 35.1113718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4364 2.2622 1.0235 1.0235 free energy = -0.676831920873E+03 energy without entropy= -0.676831920873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1635493E-04 (-0.2538594E-04) number of electron 559.9999954 magnetization augmentation part 35.1113718 magnetization free energy = -0.676831904518E+03 energy without entropy= -0.676831904518E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5324 2 -35.5324 3 -35.2171 4 -35.2171 5 -35.0397 6 -35.0397 7 -35.0397 8 -35.0397 9 -39.0399 10 -39.4074 11 -39.0398 12 -39.0397 13 -39.0063 14 -39.0063 15 -39.0063 16 -39.0063 17 -95.0864 18 -95.0864 19 -95.0864 20 -95.0864 21 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0.015401 25.12433 6.03243 6.05165 -0.004447 -0.066239 0.015401 13.62505 6.03243 2.96686 0.004447 -0.066239 -0.015401 22.59376 3.18930 2.45753 0.065898 -0.016964 0.018914 16.15562 3.18930 6.56098 -0.065898 -0.016964 -0.018914 6.23146 4.85382 6.69655 -0.065898 0.016964 -0.018914 12.66960 4.85382 2.59310 0.065898 0.016964 0.018914 13.16818 0.00000 7.62465 -0.064731 0.000000 -0.011831 5.73287 0.00000 1.66500 0.064731 -0.000000 0.011831 12.16289 0.00000 8.88034 0.026428 -0.000000 -0.054382 6.73817 0.00000 0.40931 -0.026428 0.000000 0.054382 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1514960945 eV energy without entropy= -689.1514960945 energy(sigma->0) = -689.15149609 d Force = 0.1723031E-01[ 0.791E-02, 0.265E-01] d Energy = 0.1813075E-01-0.900E-03 d Force = 0.3038900E+01[ 0.313E+01, 0.295E+01] d Ewald = 0.6901694E+00 0.235E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1252350E-02 (-0.9862940E-01) number of electron 559.9999955 magnetization augmentation part 35.1139381 magnetization free energy = -0.676833173224E+03 energy without entropy= -0.676833173224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1519198E-02 (-0.2023069E-02) number of electron 559.9999955 magnetization augmentation part 35.1093778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1017 1.1017 free energy = -0.676834692422E+03 energy without entropy= -0.676834692422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2191106E-03 (-0.5131477E-04) number of electron 559.9999955 magnetization augmentation part 35.1082597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4867 1.0558 1.9176 free energy = -0.676834473311E+03 energy without entropy= -0.676834473311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.5481809E-04 (-0.2746129E-04) number of electron 559.9999955 magnetization augmentation part 35.1082597 magnetization free energy = -0.676834418493E+03 energy without entropy= -0.676834418493E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5347 2 -35.5347 3 -35.2154 4 -35.2154 5 -35.0352 6 -35.0352 7 -35.0352 8 -35.0352 9 -39.0463 10 -39.4040 11 -39.0436 12 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3.70146 2.00977 3.10245 -0.003635 0.093547 -0.015988 15.20049 2.00977 6.18933 0.003635 0.093547 0.015988 25.12535 6.03158 6.05327 0.003635 -0.093547 0.015988 13.62632 6.03158 2.96640 -0.003635 -0.093547 -0.015988 22.59462 3.18955 2.45720 0.086382 -0.026815 0.027437 16.15705 3.18955 6.56247 -0.086382 -0.026815 -0.027437 6.23219 4.85179 6.69852 -0.086382 0.026815 -0.027437 12.66976 4.85179 2.59325 0.086382 0.026815 0.027437 13.16994 0.00000 7.62648 -0.065611 -0.000000 -0.001459 5.73201 0.00000 1.66529 0.065611 -0.000000 0.001459 12.16400 0.00000 8.88437 0.041080 -0.000000 -0.107145 6.73795 0.00000 0.40741 -0.041080 -0.000000 0.107145 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1530653647 eV energy without entropy= -689.1530653647 energy(sigma->0) = -689.15306536 d Force = 0.1501739E-02[-0.252E-03, 0.326E-02] d Energy = 0.1569270E-02-0.675E-04 d Force = 0.1302295E+01[ 0.132E+01, 0.129E+01] d Ewald = 0.3424769E+00 0.960E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) :-0.8544756E-02 (-0.6894688E-01) number of electron 559.9999953 magnetization augmentation part 35.1100254 magnetization free energy = -0.676843018067E+03 energy without entropy= -0.676843018067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1127162E-02 (-0.1465977E-02) number of electron 559.9999953 magnetization augmentation part 35.1087588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1275 1.1275 free energy = -0.676844145228E+03 energy without entropy= -0.676844145228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1474366E-03 (-0.5356469E-04) number of electron 559.9999953 magnetization augmentation part 35.1089076 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3700 1.0359 1.7042 free energy = -0.676843997792E+03 energy without entropy= -0.676843997792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3057365E-04 (-0.1531349E-04) number of electron 559.9999953 magnetization augmentation part 35.1089076 magnetization free energy = -0.676843967218E+03 energy without entropy= -0.676843967218E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5362 2 -35.5362 3 -35.2150 4 -35.2150 5 -35.0365 6 -35.0365 7 -35.0365 8 -35.0365 9 -39.0507 10 -39.3919 11 -39.0464 12 -39.0463 13 -39.0185 14 -39.0185 15 -39.0185 16 -39.0185 17 -95.0973 18 -95.0973 19 -95.0973 20 -95.0973 21 -94.8307 22 -94.8307 23 -94.8307 24 -94.8307 25 -93.8860 26 -93.8860 27 -93.5193 28 -93.5193 29 -93.2594 30 -93.2594 31 -93.2594 32 -93.2594 33 -74.3729 34 -74.3729 35 -74.3729 36 -74.3729 37 -74.5750 38 -74.5750 39 -74.5750 40 -74.5750 41 -74.5905 42 -74.5905 43 -74.5905 44 -74.5905 45 -74.7753 46 -74.7752 47 -74.7753 48 -74.7752 49 -74.5868 50 -74.5868 51 -74.5868 52 -74.5868 53 -74.4891 54 -74.4891 55 -74.4891 56 -74.4891 57 -74.6725 58 -74.6725 59 -74.6725 60 -74.6725 61 -74.1215 62 -74.1215 63 -74.1215 64 -74.1215 65 -75.4391 66 -75.4391 67 -74.7991 68 -74.7991 69 -75.1456 70 -75.1456 71 -75.1456 72 -75.1456 73 -74.7811 74 -74.7811 75 -74.7811 76 -74.7811 77 -75.2599 78 -75.2599 79 -75.2599 80 -75.2599 81 -75.1106 82 -75.1106 83 -75.1106 84 -75.1106 85 -75.0151 86 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-.527E+02 -.124E+02 -.241E+02 0.680E+01 0.171E+01 0.369E+01 0.410E-03 -.140E-02 0.336E-03 -.581E+02 -.349E-06 0.128E+02 0.650E+02 0.487E-12 -.150E+02 -.702E+01 0.169E-20 0.227E+01 0.854E-04 -.126E-06 -.591E-03 0.581E+02 0.349E-06 -.128E+02 -.650E+02 -.501E-12 0.150E+02 0.702E+01 -.169E-20 -.227E+01 -.854E-04 0.126E-06 0.591E-03 0.158E+02 -.300E-05 -.805E+02 -.164E+02 -.185E-12 0.885E+02 0.632E+00 0.000E+00 -.809E+01 -.119E-02 -.494E-07 0.112E-02 -.158E+02 0.300E-05 0.805E+02 0.164E+02 0.208E-12 -.885E+02 -.632E+00 0.000E+00 0.809E+01 0.119E-02 0.494E-07 -.112E-02 ----------------------------------------------------------------------------------------------- 0.378E-11 -.887E-10 -.133E-09 0.160E-12 -.190E-12 0.284E-13 0.240E-13 0.115E-13 -.888E-14 -.322E-12 0.283E-10 0.102E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39107 0.00000 3.82846 -0.014541 0.000000 0.037723 5.51071 0.00000 5.46518 0.014541 0.000000 -0.037723 2.89193 0.00000 8.75554 -0.040820 0.000000 0.022183 16.00985 0.00000 0.53810 0.040820 0.000000 -0.022183 22.91065 4.94828 7.74490 0.030493 -0.012430 -0.009238 15.84093 4.94828 1.27604 -0.030493 -0.012430 0.009238 5.91603 3.09135 1.41239 -0.030493 0.012430 0.009238 12.98575 3.09135 7.88125 0.030493 0.012430 -0.009238 9.45089 0.00000 4.64682 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.48844 4.01982 4.71499 0.000000 0.000000 -0.000000 14.41334 4.01982 4.57864 0.000000 0.000000 -0.000000 19.62769 4.00526 2.12270 -0.027000 0.005755 -0.050665 19.12389 4.00526 6.89823 0.027000 0.005755 0.050665 9.19899 4.03437 7.03458 0.027000 -0.005755 0.050665 9.70279 4.03437 2.25905 -0.027000 -0.005755 -0.050665 21.27739 5.29147 4.65264 -0.013330 0.015379 0.076977 17.47419 5.29147 4.36829 0.013330 0.015379 -0.076977 7.54929 2.74816 4.50464 0.013330 -0.015379 -0.076977 11.35249 2.74816 4.78899 -0.013330 -0.015379 0.076977 16.99116 2.72426 9.19064 -0.207976 0.106690 0.096456 21.76042 2.72426 -0.16970 0.207976 0.106690 -0.096456 11.83552 5.31537 -0.03335 0.207976 -0.106690 -0.096456 7.06626 5.31537 9.32699 -0.207976 -0.106690 0.096456 3.94109 0.00000 2.49156 -0.051481 0.000000 0.000749 14.96069 0.00000 6.80208 0.051481 0.000000 -0.000749 2.15280 0.00000 5.61503 0.009948 0.000000 0.025330 16.74898 0.00000 3.67861 -0.009948 0.000000 -0.025330 23.36123 6.24524 0.97956 -0.003758 0.004772 -0.003939 15.39035 6.24524 8.04137 0.003758 0.004772 0.003939 5.46545 1.79439 8.17773 0.003758 -0.004772 0.003939 13.43633 1.79439 1.11591 -0.003758 -0.004772 -0.003939 20.35630 3.82419 8.50948 -0.057163 0.006605 -0.029049 18.39528 3.82419 0.51146 0.057163 0.006605 0.029049 8.47038 4.21544 0.64781 0.057163 -0.006605 0.029049 10.43140 4.21544 8.64583 -0.057163 -0.006605 -0.029049 20.87759 4.18734 3.75882 0.021720 0.018692 0.033182 17.87399 4.18734 5.26212 -0.021720 0.018692 -0.033182 7.94909 3.85229 5.39847 -0.021720 -0.018692 -0.033182 10.95269 3.85229 3.89517 0.021720 -0.018692 0.033182 20.70382 5.09468 6.00262 -0.000392 -0.024265 -0.096153 18.04776 5.09468 3.01831 0.000392 -0.024265 0.096153 8.12286 2.94495 3.15467 0.000392 0.024265 0.096153 10.77892 2.94495 6.13897 -0.000392 0.024265 -0.096153 20.82391 6.60585 4.07389 -0.024458 0.010085 -0.000096 17.92767 6.60585 4.94705 0.024458 0.010085 0.000096 8.00277 1.43379 5.08340 0.024458 -0.010085 0.000096 10.89901 1.43379 4.21024 -0.024458 -0.010085 -0.000096 20.29474 1.41427 8.85190 0.007594 0.011623 0.048781 18.45684 1.41427 0.16904 -0.007594 0.011623 -0.048781 8.53194 6.62536 0.30539 -0.007594 -0.011623 -0.048781 10.36984 6.62536 8.98825 0.007594 -0.011623 0.048781 21.22788 2.95029 1.20787 0.015501 -0.024095 -0.017810 17.52370 2.95029 7.81307 -0.015501 -0.024095 0.017810 7.59880 5.08934 7.94942 -0.015501 0.024095 0.017810 11.30298 5.08934 1.34422 0.015501 0.024095 -0.017810 22.76425 5.37689 4.75058 0.045999 -0.044141 0.002353 15.98733 5.37689 4.27035 -0.045999 -0.044141 -0.002353 6.06243 2.66274 4.40670 -0.045999 0.044141 -0.002353 12.83935 2.66274 4.88693 0.045999 0.044141 0.002353 3.38446 2.67068 0.11620 -0.134401 -0.052343 0.030362 15.51732 2.67068 9.17744 0.134401 -0.052343 -0.030362 25.44222 5.36895 9.04109 0.134401 0.052343 -0.030362 13.30936 5.36895 -0.02015 -0.134401 0.052343 0.030362 0.82660 0.00000 2.00634 0.107405 0.000000 0.095037 18.07518 0.00000 7.28730 -0.107405 0.000000 -0.095037 9.98730 0.00000 6.60262 -0.093729 0.000000 0.088679 8.91448 0.00000 2.69102 0.093729 0.000000 -0.088679 3.59449 2.76090 6.11372 0.030655 0.032849 -0.041152 15.30729 2.76090 3.17992 -0.030655 0.032849 0.041152 25.23219 5.27873 3.04357 -0.030655 -0.032849 0.041152 13.51939 5.27873 5.97737 0.030655 -0.032849 -0.041152 20.36056 5.82693 1.45264 -0.104739 -0.018754 -0.075918 18.39102 5.82693 7.56830 0.104739 -0.018754 0.075918 8.46612 2.21270 7.70465 0.104739 0.018754 0.075918 10.43566 2.21270 1.58899 -0.104739 0.018754 -0.075918 19.64776 2.13988 6.12061 -0.133015 0.066302 0.039276 19.10382 2.13988 2.90033 0.133015 0.066302 -0.039276 9.17892 5.89975 3.03668 0.133015 -0.066302 -0.039276 9.72286 5.89975 6.25696 -0.133015 -0.066302 0.039276 3.59563 2.99021 3.19290 -0.071522 -0.044804 -0.050834 15.30615 2.99021 6.10074 0.071522 -0.044804 0.050834 25.23106 5.04942 5.96439 0.071522 0.044804 0.050834 13.52053 5.04942 3.05655 -0.071522 0.044804 -0.050834 12.21513 0.00000 7.90628 -0.019844 0.000000 0.127221 6.68665 0.00000 1.38736 0.019844 0.000000 -0.127221 1.81098 0.00000 1.90775 -0.074268 0.000000 0.080362 17.09080 0.00000 7.38589 0.074268 0.000000 -0.080362 0.70742 0.00000 2.97819 -0.092240 0.000000 -0.179223 18.19436 0.00000 6.31545 0.092240 0.000000 0.179223 10.89651 0.00000 7.02643 0.011143 0.000000 -0.079638 8.00527 0.00000 2.26721 -0.011143 0.000000 0.079638 9.38114 0.00000 7.36224 -0.024958 0.000000 -0.013433 9.52064 0.00000 1.93140 0.024958 0.000000 0.013433 4.22117 2.44545 6.83572 -0.015595 -0.014747 0.007620 14.68061 2.44545 2.45792 0.015595 -0.014747 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0.131281 0.052254 0.074972 19.12271 1.54220 2.12465 -0.131281 0.052254 -0.074972 9.19781 6.49743 2.26100 -0.131281 -0.052254 -0.074972 9.70397 6.49743 7.03264 0.131281 -0.052254 0.074972 3.70176 2.00947 3.10237 -0.009903 0.082368 -0.020550 15.20002 2.00947 6.19127 0.009903 0.082368 0.020550 25.12492 6.03016 6.05492 0.009903 -0.082368 0.020550 13.62666 6.03016 2.96602 -0.009903 -0.082368 -0.020550 22.59464 3.18952 2.45730 0.054369 -0.026398 0.009180 16.15694 3.18952 6.56364 -0.054369 -0.026398 -0.009180 6.23204 4.85011 6.69999 -0.054369 0.026398 -0.009180 12.66974 4.85011 2.59365 0.054369 0.026398 0.009180 13.17040 0.00000 7.62805 -0.057557 0.000000 0.007435 5.73138 0.00000 1.66559 0.057557 0.000000 -0.007435 12.16462 0.00000 8.88713 0.050351 0.000000 -0.079757 6.73716 0.00000 0.40651 -0.050351 0.000000 0.079757 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1632496826 eV energy without entropy= -689.1632496826 energy(sigma->0) = -689.16324968 d Force = 0.1006745E-01[ 0.861E-02, 0.115E-01] d Energy = 0.1018432E-01-0.117E-03 d Force =-0.4420409E+00[-0.432E+00,-0.452E+00] d Ewald =-0.6163621E+00 0.174E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010184 1 .order -0.010071 -0.011547 -0.008595 (g-gl).g = 0.101E+00 g.g = 0.985E-01 gl.gl = 0.654E-01 g(Force) = 0.977E-01 g(Stress)= 0.792E-03 ortho =-0.152E-02 gamma = 1.54681 trial = 0.12008 opt step = 0.46966 (harmonic = 0.46966) maximal distance =0.02222695 next E = -689.175646 (d E = -0.02258) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2277056E-02 (-0.5835249E+00) number of electron 559.9999953 magnetization augmentation part 35.1117256 magnetization free energy = -0.676846274847E+03 energy without entropy= -0.676846274847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9466821E-02 (-0.1232344E-01) number of electron 559.9999953 magnetization augmentation part 35.1078049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1329 1.1329 free energy = -0.676855741669E+03 energy without entropy= -0.676855741669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1283185E-02 (-0.4633897E-03) number of electron 559.9999953 magnetization augmentation part 35.1073232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3639 1.0399 1.6879 free energy = -0.676854458484E+03 energy without entropy= -0.676854458484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2641513E-03 (-0.1287159E-03) number of electron 559.9999953 magnetization augmentation part 35.1079321 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4171 2.2306 1.0104 1.0104 free energy = -0.676854194333E+03 energy without entropy= -0.676854194333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) : 0.1626380E-04 (-0.2242182E-04) number of electron 559.9999953 magnetization augmentation part 35.1079321 magnetization free energy = -0.676854178069E+03 energy without entropy= -0.676854178069E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.2166 4 -35.2166 5 -35.0459 6 -35.0459 7 -35.0459 8 -35.0459 9 -39.0612 10 -39.3488 11 -39.0555 12 -39.0555 13 -39.0239 14 -39.0239 15 -39.0239 16 -39.0239 17 -95.1086 18 -95.1086 19 -95.1086 20 -95.1086 21 -94.8242 22 -94.8242 23 -94.8242 24 -94.8242 25 -93.8799 26 -93.8799 27 -93.5133 28 -93.5133 29 -93.2608 30 -93.2608 31 -93.2608 32 -93.2608 33 -74.3542 34 -74.3542 35 -74.3542 36 -74.3542 37 -74.5792 38 -74.5792 39 -74.5792 40 -74.5792 41 -74.6185 42 -74.6185 43 -74.6185 44 -74.6185 45 -74.7845 46 -74.7845 47 -74.7845 48 -74.7845 49 -74.5588 50 -74.5589 51 -74.5588 52 -74.5589 53 -74.4788 54 -74.4788 55 -74.4788 56 -74.4788 57 -74.6811 58 -74.6811 59 -74.6811 60 -74.6811 61 -74.1530 62 -74.1529 63 -74.1530 64 -74.1529 65 -75.4067 66 -75.4067 67 -74.8314 68 -74.8314 69 -75.1460 70 -75.1460 71 -75.1460 72 -75.1460 73 -74.7807 74 -74.7807 75 -74.7807 76 -74.7807 77 -75.2403 78 -75.2403 79 -75.2403 80 -75.2403 81 -75.1150 82 -75.1150 83 -75.1150 84 -75.1150 85 -75.0050 86 -75.0050 87 -38.8949 88 -38.8949 89 -39.2649 90 -39.2649 91 -37.9430 92 -37.9430 93 -38.9370 94 -38.9370 95 -38.2620 96 -38.2619 97 -38.2620 98 -38.2619 99 -38.7196 100 -38.7196 101 -38.7196 102 -38.7196 103 -38.2047 104 -38.2047 105 -38.2047 106 -38.2047 107 -38.4185 108 -38.4185 109 -38.4185 110 -38.4185 111 -38.8900 112 -38.8900 113 -38.8900 114 -38.8900 115 -38.8604 116 -38.8604 117 -38.8604 118 -38.8604 119 -38.6154 120 -38.6154 121 -38.6154 122 -38.6154 123 -38.4583 124 -38.4583 125 -38.4583 126 -38.4583 127 -38.4816 128 -38.4816 129 -38.7004 130 -38.7004 E-fermi : -0.2552 XC(G=0): -8.5434 alpha+bet : -7.7266 Fermi energy: -0.2552249016 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2578 2.00000 2 -28.2578 2.00000 3 -27.9471 2.00000 4 -27.9470 2.00000 5 -27.7743 2.00000 6 -27.7743 2.00000 7 -27.7678 2.00000 8 -27.7677 2.00000 9 -23.5396 2.00000 10 -23.5308 2.00000 11 -23.4759 2.00000 12 -23.4731 2.00000 13 -23.2162 2.00000 14 -23.2082 2.00000 15 -23.1498 2.00000 16 -23.1439 2.00000 17 -20.2040 2.00000 18 -20.1828 2.00000 19 -19.9536 2.00000 20 -19.9286 2.00000 21 -19.9150 2.00000 22 -19.9004 2.00000 23 -19.8852 2.00000 24 -19.8778 2.00000 25 -19.8755 2.00000 26 -19.8529 2.00000 27 -19.7880 2.00000 28 -19.7874 2.00000 29 -19.7552 2.00000 30 -19.7547 2.00000 31 -19.6803 2.00000 32 -19.6771 2.00000 33 -19.6289 2.00000 34 -19.6140 2.00000 35 -19.6056 2.00000 36 -19.5747 2.00000 37 -19.3877 2.00000 38 -19.3540 2.00000 39 -19.3317 2.00000 40 -19.3265 2.00000 41 -19.3030 2.00000 42 -19.3016 2.00000 43 -19.2712 2.00000 44 -19.2690 2.00000 45 -19.2654 2.00000 46 -19.2473 2.00000 47 -19.1959 2.00000 48 -19.1818 2.00000 49 -19.1569 2.00000 50 -19.1204 2.00000 51 -19.0789 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39381 0.00000 3.83277 -0.015871 0.000000 0.033662 5.50748 0.00000 5.46629 0.015871 0.000000 -0.033662 2.88900 0.00000 8.76093 -0.040887 0.000000 0.020746 16.01229 0.00000 0.53813 0.040887 0.000000 -0.020746 22.91239 4.94436 7.74891 0.027902 -0.009369 -0.010208 15.83894 4.94436 1.27572 -0.027902 -0.009369 0.010208 5.91392 3.09029 1.41294 -0.027902 0.009369 0.010208 12.98737 3.09029 7.88612 0.027902 0.009369 -0.010208 9.45064 0.00000 4.64953 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.48813 4.01732 4.71814 -0.000000 0.000000 0.000000 14.41315 4.01732 4.58092 -0.000000 0.000000 0.000000 19.63117 4.00656 2.12520 -0.050400 -0.029704 -0.091175 19.12016 4.00656 6.89944 0.050400 -0.029704 0.091175 9.19514 4.02808 7.03665 0.050400 0.029704 0.091175 9.70615 4.02808 2.26241 -0.050400 0.029704 -0.091175 21.27762 5.28723 4.65696 0.018123 0.001932 -0.043127 17.47372 5.28723 4.36768 -0.018123 0.001932 0.043127 7.54869 2.74741 4.50489 -0.018123 -0.001932 0.043127 11.35259 2.74741 4.79417 0.018123 -0.001932 -0.043127 16.98861 2.72432 9.19660 0.076631 0.064107 0.159902 21.76272 2.72432 -0.17197 -0.076631 0.064107 -0.159902 11.83770 5.31032 -0.03476 -0.076631 -0.064107 -0.159902 7.06358 5.31032 9.33382 0.076631 -0.064107 0.159902 3.93775 0.00000 2.49022 -0.029549 0.000000 0.006876 14.96353 0.00000 6.80884 0.029549 0.000000 -0.006876 2.15422 0.00000 5.61792 0.006477 0.000000 0.030829 16.74706 0.00000 3.68114 -0.006477 0.000000 -0.030829 23.36212 6.24087 0.97827 0.005672 -0.003533 -0.000154 15.38921 6.24087 8.04637 -0.005672 -0.003533 0.000154 5.46419 1.79377 8.18358 -0.005672 0.003533 0.000154 13.43710 1.79377 1.11548 0.005672 0.003533 -0.000154 20.35844 3.82418 8.51276 -0.055979 0.017428 -0.022615 18.39290 3.82418 0.51187 0.055979 0.017428 0.022615 8.46787 4.21046 0.64908 0.055979 -0.017428 0.022615 10.43341 4.21046 8.64998 -0.055979 -0.017428 -0.022615 20.87820 4.18285 3.76125 0.036589 0.048904 0.070545 17.87314 4.18285 5.26339 -0.036589 0.048904 -0.070545 7.94811 3.85179 5.40060 -0.036589 -0.048904 -0.070545 10.95317 3.85179 3.89846 0.036589 -0.048904 0.070545 20.70425 5.09123 6.00478 -0.040532 -0.030926 -0.025818 18.04708 5.09123 3.01985 0.040532 -0.030926 0.025818 8.12206 2.94341 3.15707 0.040532 0.030926 0.025818 10.77923 2.94341 6.14199 -0.040532 0.030926 -0.025818 20.82510 6.60073 4.07492 -0.036063 0.015729 0.007617 17.92623 6.60073 4.94972 0.036063 0.015729 -0.007617 8.00121 1.43391 5.08693 0.036063 -0.015729 -0.007617 10.90008 1.43391 4.21213 -0.036063 -0.015729 0.007617 20.29101 1.41509 8.85151 0.078313 0.080769 0.085629 18.46032 1.41509 0.17312 -0.078313 0.080769 -0.085629 8.53529 6.61956 0.31033 -0.078313 -0.080769 -0.085629 10.36599 6.61956 8.98873 0.078313 -0.080769 0.085629 21.22678 2.94817 1.20505 0.042451 -0.016130 -0.045776 17.52455 2.94817 7.81958 -0.042451 -0.016130 0.045776 7.59953 5.08647 7.95679 -0.042451 0.016130 0.045776 11.30176 5.08647 1.34227 0.042451 0.016130 -0.045776 22.76435 5.37293 4.75533 0.049152 -0.046835 0.004090 15.98698 5.37293 4.26931 -0.049152 -0.046835 -0.004090 6.06196 2.66171 4.40652 -0.049152 0.046835 -0.004090 12.83933 2.66171 4.89254 0.049152 0.046835 0.004090 3.38237 2.66984 0.11578 0.043549 -0.072430 0.043636 15.51891 2.66984 9.18328 -0.043549 -0.072430 -0.043636 25.44394 5.36480 9.04607 -0.043549 0.072430 -0.043636 13.30740 5.36480 -0.02143 0.043549 0.072430 0.043636 0.82922 0.00000 2.00358 -0.084623 0.000000 -0.040782 18.07207 0.00000 7.29548 0.084623 0.000000 0.040782 9.98723 0.00000 6.60103 -0.067741 0.000000 0.123650 8.91406 0.00000 2.69803 0.067741 0.000000 -0.123650 3.59490 2.75643 6.11410 0.065020 0.053572 -0.012344 15.30638 2.75643 3.18496 -0.065020 0.053572 0.012344 25.23141 5.27821 3.04775 -0.065020 -0.053572 0.012344 13.51993 5.27821 5.97688 0.065020 -0.053572 -0.012344 20.36273 5.82749 1.45263 -0.045705 -0.017669 -0.055173 18.38861 5.82749 7.57201 0.045705 -0.017669 0.055173 8.46358 2.20715 7.70922 0.045705 0.017669 0.055173 10.43770 2.20715 1.58984 -0.045705 0.017669 -0.055173 19.64344 2.13892 6.12286 0.062678 -0.068853 0.007096 19.10789 2.13892 2.90178 -0.062678 -0.068853 -0.007096 9.18286 5.89572 3.03899 -0.062678 0.068853 -0.007096 9.71842 5.89572 6.26007 0.062678 0.068853 0.007096 3.59350 2.98829 3.19160 0.055848 -0.005569 0.037003 15.30778 2.98829 6.10746 -0.055848 -0.005569 -0.037003 25.23281 5.04635 5.97025 -0.055848 0.005569 -0.037003 13.51852 5.04635 3.05439 0.055848 0.005569 0.037003 12.21869 0.00000 7.91636 -0.092957 0.000000 0.016704 6.68260 0.00000 1.38270 0.092957 0.000000 -0.016704 1.80910 0.00000 1.91092 0.118884 0.000000 0.067562 17.09218 0.00000 7.38814 -0.118884 0.000000 -0.067562 0.69890 0.00000 2.97062 -0.102277 0.000000 -0.042459 18.20238 0.00000 6.32844 0.102277 0.000000 0.042459 10.89028 0.00000 7.03356 0.112869 0.000000 -0.115344 8.01100 0.00000 2.26550 -0.112869 0.000000 0.115344 9.38363 0.00000 7.36123 -0.121493 0.000000 0.013766 9.51765 0.00000 1.93783 0.121493 0.000000 -0.013766 4.22134 2.44432 6.83904 -0.039170 -0.018913 -0.018551 14.67994 2.44432 2.46002 0.039170 -0.018913 0.018551 24.60497 5.59032 2.32280 0.039170 0.018913 0.018551 14.14636 5.59032 6.70183 -0.039170 0.018913 -0.018551 3.06420 1.96604 5.85070 -0.019707 -0.029283 -0.001557 15.83708 1.96604 3.44836 0.019707 -0.029283 0.001557 25.76211 6.06860 3.31115 0.019707 0.029283 0.001557 12.98923 6.06860 5.71349 -0.019707 0.029283 -0.001557 21.25725 5.77970 1.03200 -0.051937 0.042891 0.074392 17.49408 5.77970 7.99264 0.051937 0.042891 -0.074392 7.56906 2.25495 8.12985 0.051937 -0.042891 -0.074392 11.33222 2.25495 1.16921 -0.051937 -0.042891 0.074392 20.52418 6.27328 2.32115 0.063427 0.007975 -0.073231 18.22715 6.27328 6.70349 -0.063427 0.007975 0.073231 8.30213 1.76136 6.84070 -0.063427 -0.007975 0.073231 10.59916 1.76136 2.45836 0.063427 -0.007975 -0.073231 20.42425 1.87636 5.59262 -0.091025 0.058199 0.023802 18.32708 1.87636 3.43202 0.091025 0.058199 -0.023802 8.40205 6.15828 3.56923 0.091025 -0.058199 -0.023802 10.49923 6.15828 5.72983 -0.091025 -0.058199 0.023802 19.64511 1.54544 6.90555 0.126856 0.127808 0.003504 19.10622 1.54544 2.11909 -0.126856 0.127808 -0.003504 9.18119 6.48920 2.25630 -0.126856 -0.127808 -0.003504 9.72009 6.48920 7.04276 0.126856 -0.127808 0.003504 3.70262 2.00862 3.10212 -0.028557 0.051076 -0.033591 15.19866 2.00862 6.19694 0.028557 0.051076 0.033591 25.12369 6.02602 6.05972 0.028557 -0.051076 0.033591 13.62765 6.02602 2.96491 -0.028557 -0.051076 -0.033591 22.59471 3.18944 2.45758 -0.041633 -0.024817 -0.044543 16.15662 3.18944 6.56706 0.041633 -0.024817 0.044543 6.23160 4.84520 6.70427 0.041633 0.024817 0.044543 12.66968 4.84520 2.59479 -0.041633 0.024817 -0.044543 13.17176 0.00000 7.63260 -0.034551 0.000000 0.033641 5.72953 0.00000 1.66646 0.034551 0.000000 -0.033641 12.16641 0.00000 8.89519 0.077172 0.000000 -0.001610 6.73488 0.00000 0.40387 -0.077172 0.000000 0.001610 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1753196194 eV energy without entropy= -689.1753196194 energy(sigma->0) = -689.17531962 d Force = 0.1215021E-01[-0.772E-03, 0.251E-01] d Energy = 0.1206994E-01 0.803E-04 d Force =-0.1180622E+01[-0.110E+01,-0.126E+01] d Ewald =-0.1667914E+01 0.487E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4740980E-02 (-0.4853360E-01) number of electron 559.9999953 magnetization augmentation part 35.1052672 magnetization free energy = -0.676858935313E+03 energy without entropy= -0.676858935313E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.7262714E-03 (-0.1082383E-02) number of electron 559.9999953 magnetization augmentation part 35.1101173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1072 1.1072 free energy = -0.676859661584E+03 energy without entropy= -0.676859661584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1060630E-03 (-0.3830394E-04) number of electron 559.9999953 magnetization augmentation part 35.1120408 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 1.0355 1.7643 free energy = -0.676859555521E+03 energy without entropy= -0.676859555521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2199264E-04 (-0.1377079E-04) number of electron 559.9999953 magnetization augmentation part 35.1120408 magnetization free energy = -0.676859533529E+03 energy without entropy= -0.676859533529E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.2141 4 -35.2141 5 -35.0472 6 -35.0472 7 -35.0472 8 -35.0472 9 -39.0621 10 -39.3406 11 -39.0516 12 -39.0516 13 -39.0269 14 -39.0269 15 -39.0269 16 -39.0269 17 -95.1101 18 -95.1101 19 -95.1101 20 -95.1101 21 -94.8225 22 -94.8225 23 -94.8225 24 -94.8225 25 -93.8770 26 -93.8770 27 -93.5108 28 -93.5108 29 -93.2584 30 -93.2584 31 -93.2584 32 -93.2584 33 -74.3626 34 -74.3626 35 -74.3626 36 -74.3626 37 -74.5835 38 -74.5835 39 -74.5835 40 -74.5835 41 -74.6209 42 -74.6209 43 -74.6209 44 -74.6209 45 -74.7871 46 -74.7871 47 -74.7871 48 -74.7871 49 -74.5588 50 -74.5588 51 -74.5588 52 -74.5588 53 -74.4716 54 -74.4716 55 -74.4716 56 -74.4716 57 -74.6800 58 -74.6800 59 -74.6800 60 -74.6800 61 -74.1495 62 -74.1495 63 -74.1495 64 -74.1495 65 -75.3912 66 -75.3912 67 -74.8331 68 -74.8331 69 -75.1439 70 -75.1440 71 -75.1439 72 -75.1440 73 -74.7834 74 -74.7834 75 -74.7834 76 -74.7834 77 -75.2397 78 -75.2396 79 -75.2397 80 -75.2396 81 -75.1116 82 -75.1116 83 -75.1116 84 -75.1116 85 -75.0039 86 -75.0039 87 -38.8771 88 -38.8771 89 -39.2618 90 -39.2618 91 -37.9460 92 -37.9460 93 -38.9487 94 -38.9487 95 -38.2627 96 -38.2627 97 -38.2627 98 -38.2627 99 -38.7075 100 -38.7076 101 -38.7075 102 -38.7076 103 -38.2064 104 -38.2064 105 -38.2064 106 -38.2064 107 -38.4135 108 -38.4135 109 -38.4135 110 -38.4135 111 -38.8895 112 -38.8895 113 -38.8895 114 -38.8895 115 -38.8597 116 -38.8597 117 -38.8597 118 -38.8597 119 -38.6229 120 -38.6228 121 -38.6229 122 -38.6228 123 -38.4531 124 -38.4531 125 -38.4531 126 -38.4531 127 -38.4769 128 -38.4769 129 -38.7094 130 -38.7094 E-fermi : -0.2546 XC(G=0): -8.5440 alpha+bet : -7.7279 Fermi energy: -0.2545611386 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 -27.9445 2.00000 4 -27.9445 2.00000 5 -27.7755 2.00000 6 -27.7754 2.00000 7 -27.7690 2.00000 8 -27.7689 2.00000 9 -23.5453 2.00000 10 -23.5365 2.00000 11 -23.4816 2.00000 12 -23.4788 2.00000 13 -23.2204 2.00000 14 -23.2125 2.00000 15 -23.1540 2.00000 16 -23.1481 2.00000 17 -20.1951 2.00000 18 -20.1734 2.00000 19 -19.9544 2.00000 20 -19.9292 2.00000 21 -19.9143 2.00000 22 -19.8988 2.00000 23 -19.8863 2.00000 24 -19.8791 2.00000 25 -19.8735 2.00000 26 -19.8515 2.00000 27 -19.7877 2.00000 28 -19.7872 2.00000 29 -19.7513 2.00000 30 -19.7505 2.00000 31 -19.6777 2.00000 32 -19.6748 2.00000 33 -19.6299 2.00000 34 -19.6147 2.00000 35 -19.6063 2.00000 36 -19.5748 2.00000 37 -19.3913 2.00000 38 -19.3572 2.00000 39 -19.3370 2.00000 40 -19.3314 2.00000 41 -19.3075 2.00000 42 -19.3067 2.00000 43 -19.2753 2.00000 44 -19.2735 2.00000 45 -19.2725 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2.00000 146 -6.0532 2.00000 147 -5.8652 2.00000 148 -5.8181 2.00000 149 -5.4804 2.00000 150 -5.4273 2.00000 151 -5.3280 2.00000 152 -5.3169 2.00000 153 -5.2052 2.00000 154 -5.1375 2.00000 155 -5.0656 2.00000 156 -4.9830 2.00000 157 -4.9421 2.00000 158 -4.7918 2.00000 159 -4.7903 2.00000 160 -4.7092 2.00000 161 -4.6437 2.00000 162 -4.5398 2.00000 163 -4.5336 2.00000 164 -4.5254 2.00000 165 -4.4074 2.00000 166 -4.4061 2.00000 167 -4.2156 2.00000 168 -4.2016 2.00000 169 -3.8835 2.00000 170 -3.8013 2.00000 171 -3.7805 2.00000 172 -3.7395 2.00000 173 -3.6957 2.00000 174 -3.6582 2.00000 175 -3.6271 2.00000 176 -3.6026 2.00000 177 -3.5822 2.00000 178 -3.5755 2.00000 179 -3.5113 2.00000 180 -3.4968 2.00000 181 -3.4343 2.00000 182 -3.4179 2.00000 183 -3.3969 2.00000 184 -3.3626 2.00000 185 -3.3269 2.00000 186 -3.3023 2.00000 187 -3.3004 2.00000 188 -3.2731 2.00000 189 -3.2293 2.00000 190 -3.2097 2.00000 191 -3.1474 2.00000 192 -3.1150 2.00000 193 -3.0869 2.00000 194 -3.0859 2.00000 195 -3.0428 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5.27709 3.04945 -0.037836 -0.023748 0.021567 13.52098 5.27709 5.97629 0.037836 -0.023748 -0.021567 20.36317 5.82696 1.45254 -0.037693 -0.010261 -0.032117 18.38871 5.82696 7.57321 0.037693 -0.010261 0.032117 8.46356 2.20549 7.71036 0.037693 0.010261 0.032117 10.43802 2.20549 1.58969 -0.037693 0.010261 -0.032117 19.64311 2.13782 6.12341 0.061083 -0.052802 0.001908 19.10876 2.13782 2.90234 -0.061083 -0.052802 -0.001908 9.18361 5.89464 3.03949 -0.061083 0.052802 -0.001908 9.71797 5.89464 6.26056 0.061083 0.052802 0.001908 3.59351 2.98741 3.19127 0.041093 0.035907 0.036638 15.30807 2.98741 6.10878 -0.041093 0.035907 -0.036638 25.23321 5.04505 5.97163 -0.041093 -0.035907 -0.036638 13.51866 5.04505 3.05412 0.041093 -0.035907 0.036638 12.21922 0.00000 7.91885 -0.085257 -0.000000 -0.042655 6.68236 0.00000 1.38121 0.085257 -0.000000 0.042655 1.80972 0.00000 1.91228 0.104167 -0.000000 0.068886 17.09186 0.00000 7.38777 -0.104167 -0.000000 -0.068886 0.69557 0.00000 2.96768 -0.109384 -0.000000 0.002993 18.20601 0.00000 6.33238 0.109384 -0.000000 -0.002993 10.88980 0.00000 7.03405 0.108520 -0.000000 -0.116249 8.01178 0.00000 2.26601 -0.108520 -0.000000 0.116249 9.38354 0.00000 7.36043 -0.150044 -0.000000 0.048850 9.51804 0.00000 1.93963 0.150044 -0.000000 -0.048850 4.22127 2.44360 6.83913 -0.034388 -0.020930 -0.014978 14.68031 2.44360 2.46093 0.034388 -0.020930 0.014978 24.60546 5.58886 2.32377 0.034388 0.020930 0.014978 14.14641 5.58886 6.70197 -0.034388 0.020930 -0.014978 3.06431 1.96433 5.85034 -0.001363 -0.003406 0.007352 15.83727 1.96433 3.44971 0.001363 -0.003406 -0.007352 25.76242 6.06813 3.31256 0.001363 0.003406 -0.007352 12.98945 6.06813 5.71319 -0.001363 0.003406 0.007352 21.25693 5.77779 1.03026 -0.054027 0.045360 0.077576 17.49494 5.77779 7.99549 0.054027 0.045360 -0.077576 7.56980 2.25467 8.13264 0.054027 -0.045360 -0.077576 11.33178 2.25467 1.16741 -0.054027 -0.045360 0.077576 20.52727 6.27119 2.32212 0.059562 0.000563 -0.095490 18.22460 6.27119 6.70362 -0.059562 0.000563 0.095490 8.29946 1.76127 6.84078 -0.059562 -0.000563 0.095490 10.60212 1.76127 2.45928 0.059562 -0.000563 -0.095490 20.42347 1.87797 5.59144 -0.087483 0.057053 0.018757 18.32840 1.87797 3.43430 0.087483 0.057053 -0.018757 8.40325 6.15449 3.57146 0.087483 -0.057053 -0.018757 10.49833 6.15449 5.72860 -0.087483 -0.057053 0.018757 19.65140 1.54741 6.90801 0.124516 0.114553 0.017719 19.10047 1.54741 2.11773 -0.124516 0.114553 -0.017719 9.17532 6.48504 2.25489 -0.124516 -0.114553 -0.017719 9.72626 6.48504 7.04517 0.124516 -0.114553 0.017719 3.70274 2.00866 3.10147 -0.026728 0.016230 -0.036612 15.19884 2.00866 6.19859 0.026728 0.016230 0.036612 25.12399 6.02380 6.06143 0.026728 -0.016230 0.036612 13.62788 6.02380 2.96431 -0.026728 -0.016230 -0.036612 22.59462 3.18890 2.45761 -0.032080 -0.029382 -0.041797 16.15725 3.18890 6.56813 0.032080 -0.029382 0.041797 6.23210 4.84356 6.70529 0.032080 0.029382 0.041797 12.66947 4.84356 2.59477 -0.032080 0.029382 -0.041797 13.17218 0.00000 7.63369 -0.044360 -0.000000 0.039257 5.72940 0.00000 1.66637 0.044360 -0.000000 -0.039257 12.16801 0.00000 8.89679 0.074587 -0.000000 0.041180 6.73357 0.00000 0.40327 -0.074587 -0.000000 -0.041180 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1843335766 eV energy without entropy= -689.1843335766 energy(sigma->0) = -689.18433358 d Force = 0.8883354E-02[ 0.809E-02, 0.967E-02] d Energy = 0.9013957E-02-0.131E-03 d Force =-0.1800611E+01[-0.179E+01,-0.181E+01] d Ewald =-0.3367529E+00-0.146E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009014 1 .order -0.009020 -0.009867 -0.008173 (g-gl).g = 0.530E-01 g.g = 0.540E-01 gl.gl = 0.985E-01 g(Force) = 0.521E-01 g(Stress)= 0.187E-02 ortho =-0.378E-02 gamma = 0.53813 trial = 0.19000 opt step = 0.75999 (harmonic = 1.10675) maximal distance =0.02400627 next E = -689.204059 (d E = -0.02874) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6379528E-03 (-0.4362530E+00) number of electron 559.9999952 magnetization augmentation part 35.1032905 magnetization free energy = -0.676860193474E+03 energy without entropy= -0.676860193474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.6490554E-02 (-0.9723169E-02) number of electron 559.9999952 magnetization augmentation part 35.1175512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1107 1.1107 free energy = -0.676866684028E+03 energy without entropy= -0.676866684028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.9731004E-03 (-0.3543425E-03) number of electron 559.9999952 magnetization augmentation part 35.1226678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3864 1.0283 1.7446 free energy = -0.676865710928E+03 energy without entropy= -0.676865710928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1790185E-03 (-0.1358545E-03) number of electron 559.9999952 magnetization augmentation part 35.1214864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 2.2970 1.0582 1.0582 free energy = -0.676865531909E+03 energy without entropy= -0.676865531909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.1450901E-04 (-0.2250414E-04) number of electron 559.9999952 magnetization augmentation part 35.1214864 magnetization free energy = -0.676865517400E+03 energy without entropy= -0.676865517400E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5395 2 -35.5395 3 -35.2076 4 -35.2076 5 -35.0477 6 -35.0477 7 -35.0477 8 -35.0477 9 -39.0589 10 -39.3290 11 -39.0353 12 -39.0353 13 -39.0383 14 -39.0383 15 -39.0383 16 -39.0383 17 -95.1121 18 -95.1121 19 -95.1121 20 -95.1121 21 -94.8208 22 -94.8208 23 -94.8208 24 -94.8208 25 -93.8654 26 -93.8654 27 -93.5051 28 -93.5051 29 -93.2494 30 -93.2494 31 -93.2494 32 -93.2494 33 -74.4019 34 -74.4019 35 -74.4019 36 -74.4019 37 -74.5927 38 -74.5927 39 -74.5927 40 -74.5927 41 -74.6259 42 -74.6259 43 -74.6259 44 -74.6259 45 -74.7916 46 -74.7916 47 -74.7916 48 -74.7916 49 -74.5604 50 -74.5604 51 -74.5604 52 -74.5604 53 -74.4431 54 -74.4431 55 -74.4431 56 -74.4431 57 -74.6769 58 -74.6769 59 -74.6769 60 -74.6769 61 -74.1421 62 -74.1421 63 -74.1421 64 -74.1421 65 -75.3536 66 -75.3536 67 -74.8402 68 -74.8402 69 -75.1360 70 -75.1360 71 -75.1360 72 -75.1360 73 -74.7894 74 -74.7894 75 -74.7894 76 -74.7894 77 -75.2419 78 -75.2418 79 -75.2419 80 -75.2418 81 -75.1024 82 -75.1024 83 -75.1024 84 -75.1024 85 -74.9935 86 -74.9935 87 -38.8317 88 -38.8317 89 -39.2661 90 -39.2661 91 -37.9519 92 -37.9519 93 -38.9810 94 -38.9810 95 -38.2640 96 -38.2639 97 -38.2640 98 -38.2639 99 -38.6681 100 -38.6682 101 -38.6681 102 -38.6682 103 -38.2088 104 -38.2088 105 -38.2088 106 -38.2088 107 -38.3952 108 -38.3952 109 -38.3952 110 -38.3952 111 -38.8959 112 -38.8959 113 -38.8959 114 -38.8959 115 -38.8606 116 -38.8606 117 -38.8606 118 -38.8606 119 -38.6424 120 -38.6424 121 -38.6424 122 -38.6424 123 -38.4352 124 -38.4351 125 -38.4352 126 -38.4351 127 -38.4602 128 -38.4602 129 -38.7320 130 -38.7320 E-fermi : -0.2458 XC(G=0): -8.5458 alpha+bet : -7.7318 Fermi energy: -0.2457532373 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2558 2.00000 2 -28.2558 2.00000 3 -27.9381 2.00000 4 -27.9380 2.00000 5 -27.7759 2.00000 6 -27.7758 2.00000 7 -27.7693 2.00000 8 -27.7692 2.00000 9 -23.5595 2.00000 10 -23.5507 2.00000 11 -23.4958 2.00000 12 -23.4929 2.00000 13 -23.2370 2.00000 14 -23.2292 2.00000 15 -23.1704 2.00000 16 -23.1646 2.00000 17 -20.1774 2.00000 18 -20.1545 2.00000 19 -19.9616 2.00000 20 -19.9351 2.00000 21 -19.9119 2.00000 22 -19.8929 2.00000 23 -19.8867 2.00000 24 -19.8818 2.00000 25 -19.8719 2.00000 26 -19.8504 2.00000 27 -19.7860 2.00000 28 -19.7856 2.00000 29 -19.7370 2.00000 30 -19.7355 2.00000 31 -19.6682 2.00000 32 -19.6662 2.00000 33 -19.6296 2.00000 34 -19.6144 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-0.033367 16.15913 3.18728 6.57136 0.002260 -0.042222 0.033367 6.23362 4.83863 6.70835 0.002260 0.042222 0.033367 12.66885 4.83863 2.59470 -0.002260 0.042222 -0.033367 13.17344 0.00000 7.63696 -0.076838 0.000000 0.058365 5.72903 0.00000 1.66609 0.076838 0.000000 -0.058365 12.17281 0.00000 8.90161 0.067175 0.000000 0.169030 6.72966 0.00000 0.40144 -0.067175 0.000000 -0.169030 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2012787062 eV energy without entropy= -689.2012787062 energy(sigma->0) = -689.20127871 d Force = 0.1730270E-01[ 0.103E-01, 0.243E-01] d Energy = 0.1694513E-01 0.358E-03 d Force =-0.5270917E+01[-0.517E+01,-0.537E+01] d Ewald =-0.8705939E+00-0.440E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5515225E-01 (-0.1747267E+01) number of electron 559.9999951 magnetization augmentation part 35.1025106 magnetization free energy = -0.676810379659E+03 energy without entropy= -0.676810379659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2609995E-01 (-0.3907668E-01) number of electron 559.9999951 magnetization augmentation part 35.1314459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1141 1.1141 free energy = -0.676836479604E+03 energy without entropy= -0.676836479604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3931408E-02 (-0.1399257E-02) number of electron 559.9999951 magnetization augmentation part 35.1408236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3903 1.0266 1.7541 free energy = -0.676832548196E+03 energy without entropy= -0.676832548196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.7194424E-03 (-0.5324010E-03) number of electron 559.9999951 magnetization augmentation part 35.1379607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 2.2797 1.0609 1.0609 free energy = -0.676831828753E+03 energy without entropy= -0.676831828753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6144 total energy-change (2. order) : 0.4615398E-04 (-0.9619595E-04) number of electron 559.9999951 magnetization augmentation part 35.1379607 magnetization free energy = -0.676831782599E+03 energy without entropy= -0.676831782599E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5346 2 -35.5346 3 -35.1950 4 -35.1950 5 -35.0473 6 -35.0473 7 -35.0473 8 -35.0473 9 -39.0512 10 -39.3089 11 -39.0022 12 -39.0022 13 -39.0601 14 -39.0601 15 -39.0601 16 -39.0601 17 -95.1144 18 -95.1144 19 -95.1144 20 -95.1144 21 -94.8183 22 -94.8183 23 -94.8183 24 -94.8183 25 -93.8437 26 -93.8437 27 -93.4959 28 -93.4959 29 -93.2308 30 -93.2308 31 -93.2308 32 -93.2308 33 -74.4740 34 -74.4740 35 -74.4740 36 -74.4740 37 -74.6108 38 -74.6108 39 -74.6108 40 -74.6108 41 -74.6346 42 -74.6346 43 -74.6346 44 -74.6346 45 -74.7996 46 -74.7996 47 -74.7996 48 -74.7996 49 -74.5677 50 -74.5677 51 -74.5677 52 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1993340E-01 (-0.8299702E+00) number of electron 559.9999952 magnetization augmentation part 35.1502763 magnetization free energy = -0.676851762149E+03 energy without entropy= -0.676851762149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1215329E-01 (-0.1841722E-01) number of electron 559.9999952 magnetization augmentation part 35.1303770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0760 1.0760 free energy = -0.676863915442E+03 energy without entropy= -0.676863915442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1905273E-02 (-0.6905808E-03) number of electron 559.9999952 magnetization augmentation part 35.1209594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3758 1.0591 1.6925 free energy = -0.676862010169E+03 energy without entropy= -0.676862010169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.3760374E-03 (-0.2639674E-03) number of electron 559.9999952 magnetization augmentation part 35.1223197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4844 2.3336 1.0597 1.0597 free energy = -0.676861634132E+03 energy without entropy= -0.676861634132E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3437462E-04 (-0.4684670E-04) number of electron 559.9999952 magnetization augmentation part 35.1223197 magnetization free energy = -0.676861599757E+03 energy without entropy= -0.676861599757E+03 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-.212E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39901 0.00000 3.84152 -0.011868 0.000000 0.025843 5.50401 0.00000 5.46339 0.011868 0.000000 -0.025843 2.88342 0.00000 8.76547 -0.023600 0.000000 0.021401 16.01960 0.00000 0.53944 0.023600 0.000000 -0.021401 22.91941 4.93450 7.75360 0.032713 -0.003448 -0.011145 15.83508 4.93450 1.27753 -0.032713 -0.003448 0.011145 5.90934 3.08733 1.41442 -0.032713 0.003448 0.011145 12.99368 3.08733 7.89049 0.032713 0.003448 -0.011145 9.45151 0.00000 4.65245 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.48864 4.01092 4.72090 -0.000000 0.000000 -0.000000 14.41438 4.01092 4.58401 -0.000000 0.000000 -0.000000 19.63582 4.00507 2.12642 -0.016258 -0.066912 -0.063050 19.11867 4.00507 6.90471 0.016258 -0.066912 0.063050 9.19293 4.01677 7.04160 0.016258 0.066912 0.063050 9.71009 4.01677 2.26331 -0.016258 0.066912 -0.063050 21.28089 5.27726 4.66235 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0.40031 -0.063541 0.000000 -0.250524 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2041572014 eV energy without entropy= -689.2041572014 energy(sigma->0) = -689.20415720 d Force = 0.1165970E-01[-0.172E-02, 0.250E-01] d Energy = 0.1482578E-01-0.317E-02 d Force = 0.6776273E+01[ 0.696E+01, 0.659E+01] d Ewald = 0.6767697E+00 0.610E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4230273E-02 (-0.2424014E-01) number of electron 559.9999953 magnetization augmentation part 35.1206211 magnetization free energy = -0.676865864405E+03 energy without entropy= -0.676865864405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3516758E-03 (-0.5056009E-03) number of electron 559.9999953 magnetization augmentation part 35.1239657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9267 0.9267 free energy = -0.676866216081E+03 energy without entropy= -0.676866216081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.4667130E-04 (-0.1245593E-04) number of electron 559.9999953 magnetization augmentation part 35.1239657 magnetization free energy = -0.676866169410E+03 energy without entropy= -0.676866169410E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5356 2 -35.5356 3 -35.1999 4 -35.1999 5 -35.0460 6 -35.0460 7 -35.0460 8 -35.0460 9 -39.0581 10 -39.3187 11 -39.0223 12 -39.0223 13 -39.0484 14 -39.0484 15 -39.0484 16 -39.0484 17 -95.1136 18 -95.1136 19 -95.1136 20 -95.1136 21 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-.237E+01 -.776E-03 0.241E-07 0.149E-02 0.157E+02 0.614E-08 -.810E+02 -.162E+02 -.742E-12 0.895E+02 0.610E+00 0.000E+00 -.829E+01 0.364E-03 0.272E-07 -.640E-03 -.157E+02 -.614E-08 0.810E+02 0.162E+02 0.157E-11 -.895E+02 -.610E+00 0.000E+00 0.829E+01 -.364E-03 -.272E-07 0.640E-03 ----------------------------------------------------------------------------------------------- 0.466E-10 0.570E-10 -.133E-09 -.426E-12 -.860E-13 0.853E-13 0.134E-13 -.142E-13 -.249E-13 -.468E-10 -.706E-10 0.117E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39945 0.00000 3.84249 -0.010970 -0.000000 0.025262 5.50359 0.00000 5.46300 0.010970 -0.000000 -0.025262 2.88269 0.00000 8.76603 -0.022373 -0.000000 0.021073 16.02035 0.00000 0.53947 0.022373 -0.000000 -0.021073 22.92007 4.93355 7.75402 0.032670 -0.003177 -0.010791 15.83447 4.93355 1.27769 -0.032670 -0.003177 0.010791 5.90872 3.08710 1.41458 -0.032670 0.003177 0.010791 12.99433 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2.00859 6.20775 0.016549 -0.144362 0.049515 25.12550 6.01206 6.07085 0.016549 0.144362 0.049515 13.62904 6.01206 2.96086 -0.016549 0.144362 -0.049515 22.59401 3.18591 2.45764 0.018348 -0.048720 -0.026648 16.16053 3.18591 6.57406 -0.018348 -0.048720 0.026648 6.23479 4.83475 6.71096 -0.018348 0.048720 0.026648 12.66826 4.83475 2.59454 0.018348 0.048720 -0.026648 13.17418 0.00000 7.63981 -0.090638 -0.000000 0.067303 5.72887 0.00000 1.66569 0.090638 -0.000000 -0.067303 12.17685 0.00000 8.90615 0.061707 -0.000000 0.224571 6.72620 0.00000 0.39935 -0.061707 -0.000000 -0.224571 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2108401452 eV energy without entropy= -689.2108401452 energy(sigma->0) = -689.21084015 d Force = 0.6956031E-02[ 0.679E-02, 0.712E-02] d Energy = 0.6682944E-02 0.273E-03 d Force = 0.9670150E-01[ 0.102E+00, 0.911E-01] d Ewald = 0.8252090E+00-0.729E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006683 1 .order -0.006711 -0.006862 -0.006561 (g-gl).g = 0.152E+00 g.g = 0.157E+00 gl.gl = 0.540E-01 g(Force) = 0.156E+00 g(Stress)= 0.137E-02 ortho =-0.411E-03 gamma = 2.81703 trial = 0.04391 opt step = 0.17563 (harmonic = 1.00250) maximal distance =0.01659332 next E = -689.282488 (d E = -0.07833) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8189138E-02 (-0.2166783E+00) number of electron 559.9999954 magnetization augmentation part 35.1136516 magnetization free energy = -0.676874405219E+03 energy without entropy= -0.676874405219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3355145E-02 (-0.4474002E-02) number of electron 559.9999954 magnetization augmentation part 35.1226518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0043 1.0043 free energy = -0.676877760364E+03 energy without entropy= -0.676877760364E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3234024E-03 (-0.1156735E-03) number of electron 559.9999954 magnetization augmentation part 35.1241435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4788 0.9780 1.9795 free energy = -0.676877436961E+03 energy without entropy= -0.676877436961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5058497E-04 (-0.7912223E-04) number of electron 559.9999954 magnetization augmentation part 35.1241435 magnetization free energy = -0.676877386376E+03 energy without entropy= -0.676877386376E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5387 2 -35.5387 3 -35.1986 4 -35.1986 5 -35.0462 6 -35.0462 7 -35.0462 8 -35.0462 9 -39.0522 10 -39.3092 11 -39.0181 12 -39.0181 13 -39.0474 14 -39.0474 15 -39.0474 16 -39.0474 17 -95.1130 18 -95.1130 19 -95.1130 20 -95.1130 21 -94.8239 22 -94.8239 23 -94.8239 24 -94.8239 25 -93.8584 26 -93.8584 27 -93.4910 28 -93.4910 29 -93.2395 30 -93.2394 31 -93.2395 32 -93.2394 33 -74.4142 34 -74.4142 35 -74.4142 36 -74.4142 37 -74.5901 38 -74.5901 39 -74.5901 40 -74.5901 41 -74.6191 42 -74.6191 43 -74.6191 44 -74.6191 45 -74.7983 46 -74.7983 47 -74.7983 48 -74.7983 49 -74.5702 50 -74.5702 51 -74.5702 52 -74.5702 53 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----------------------------------------------------------------------------------------------- 0.350E-10 0.106E-09 0.293E-09 0.185E-12 -.167E-12 0.213E-12 0.151E-13 0.711E-14 0.142E-13 0.316E-11 -.130E-10 -.275E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40079 0.00000 3.84542 -0.010137 -0.000000 0.020348 5.50233 0.00000 5.46184 0.010137 -0.000000 -0.020348 2.88052 0.00000 8.76770 -0.015353 -0.000000 0.018582 16.02261 0.00000 0.53956 0.015353 -0.000000 -0.018582 22.92206 4.93070 7.75526 0.027937 -0.002840 -0.009959 15.83264 4.93070 1.27816 -0.027937 -0.002840 0.009959 5.90685 3.08642 1.41508 -0.027937 0.002840 0.009959 12.99627 3.08642 7.89218 0.027937 0.002840 -0.009959 9.45156 0.00000 4.65363 -0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.48867 4.00856 4.72209 -0.000000 -0.000000 -0.000000 14.41445 4.00856 4.58517 0.000000 -0.000000 -0.000000 19.63718 4.00432 2.12611 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0.021790 12.66767 4.83230 2.59417 0.023812 0.043341 -0.021790 13.17404 0.00000 7.64226 -0.079724 -0.000000 0.061014 5.72909 0.00000 1.66500 0.079724 -0.000000 -0.061014 12.18002 0.00000 8.91078 0.056869 -0.000000 0.145793 6.72310 0.00000 0.39649 -0.056869 -0.000000 -0.145793 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2283740974 eV energy without entropy= -689.2283740974 energy(sigma->0) = -689.22837410 d Force = 0.1803770E-01[ 0.157E-01, 0.204E-01] d Energy = 0.1753395E-01 0.504E-03 d Force = 0.3570623E+00[ 0.408E+00, 0.306E+00] d Ewald = 0.2547258E+01-0.219E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1496044E-02 (-0.8738779E+00) number of electron 559.9999954 magnetization augmentation part 35.1005746 magnetization free energy = -0.676875940917E+03 energy without entropy= -0.676875940917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1405601E-01 (-0.1857822E-01) number of electron 559.9999954 magnetization augmentation part 35.1191210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9920 0.9920 free energy = -0.676889996930E+03 energy without entropy= -0.676889996930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1338322E-02 (-0.4580168E-03) number of electron 559.9999954 magnetization augmentation part 35.1214893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 0.9682 1.9765 free energy = -0.676888658608E+03 energy without entropy= -0.676888658608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2098155E-03 (-0.3392110E-03) number of electron 559.9999954 magnetization augmentation part 35.1187440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 2.1910 0.9317 0.9317 free energy = -0.676888448793E+03 energy without entropy= -0.676888448793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1800217E-04 (-0.5109865E-04) number of electron 559.9999954 magnetization augmentation part 35.1187440 magnetization free energy = -0.676888430790E+03 energy without entropy= -0.676888430790E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5427 2 -35.5427 3 -35.1942 4 -35.1942 5 -35.0454 6 -35.0454 7 -35.0454 8 -35.0454 9 -39.0416 10 -39.2897 11 -39.0101 12 -39.0101 13 -39.0468 14 -39.0468 15 -39.0468 16 -39.0468 17 -95.1103 18 -95.1103 19 -95.1103 20 -95.1103 21 -94.8281 22 -94.8280 23 -94.8281 24 -94.8280 25 -93.8613 26 -93.8613 27 -93.4760 28 -93.4760 29 -93.2337 30 -93.2336 31 -93.2337 32 -93.2336 33 -74.4157 34 -74.4157 35 -74.4157 36 -74.4157 37 -74.5722 38 -74.5722 39 -74.5722 40 -74.5722 41 -74.6012 42 -74.6012 43 -74.6012 44 -74.6012 45 -74.8006 46 -74.8005 47 -74.8006 48 -74.8005 49 -74.5792 50 -74.5792 51 -74.5792 52 -74.5792 53 -74.4494 54 -74.4493 55 -74.4494 56 -74.4493 57 -74.7088 58 -74.7088 59 -74.7088 60 -74.7088 61 -74.1414 62 -74.1414 63 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0.116E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40346 0.00000 3.85128 -0.007662 0.000000 0.011746 5.49981 0.00000 5.45951 0.007662 0.000000 -0.011746 2.87616 0.00000 8.77104 -0.002262 0.000000 0.014094 16.02712 0.00000 0.53975 0.002262 0.000000 -0.014094 22.92603 4.92499 7.75776 0.019582 -0.001919 -0.008823 15.82898 4.92499 1.27911 -0.019582 -0.001919 0.008823 5.90311 3.08505 1.41608 -0.019582 0.001919 0.008823 13.00016 3.08505 7.89472 0.019582 0.001919 -0.008823 9.45164 0.00000 4.65540 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.48871 4.00502 4.72388 -0.000000 0.000000 0.000000 14.41457 4.00502 4.58692 0.000000 0.000000 0.000000 19.63923 4.00320 2.12564 -0.003862 -0.077719 -0.002465 19.11578 4.00320 6.91123 0.003862 -0.077719 0.002465 9.18991 4.00684 7.04819 0.003862 0.077719 0.002465 9.71337 4.00684 2.26260 -0.003862 0.077719 -0.002465 21.28596 5.26994 4.66747 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0.00000 0.39075 -0.046330 0.000000 0.007935 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2519225501 eV energy without entropy= -689.2519225501 energy(sigma->0) = -689.25192255 d Force = 0.2466272E-01[ 0.179E-01, 0.314E-01] d Energy = 0.2354845E-01 0.111E-02 d Force = 0.1015453E+01[ 0.122E+01, 0.814E+00] d Ewald = 0.5416464E+01-0.440E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7731754E-01 (-0.3491596E+01) number of electron 559.9999940 magnetization augmentation part 35.0702152 magnetization free energy = -0.676811131255E+03 energy without entropy= -0.676811131255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5663326E-01 (-0.7528459E-01) number of electron 559.9999940 magnetization augmentation part 35.1088234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9922 0.9922 free energy = -0.676867764516E+03 energy without entropy= -0.676867764516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5482792E-02 (-0.1784614E-02) number of electron 559.9999940 magnetization augmentation part 35.1122066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 0.9800 1.9628 free energy = -0.676862281724E+03 energy without entropy= -0.676862281724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9332778E-03 (-0.1310992E-02) number of electron 559.9999940 magnetization augmentation part 35.1056441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3534 2.1735 0.9434 0.9434 free energy = -0.676861348447E+03 energy without entropy= -0.676861348447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.6234744E-04 (-0.1980582E-03) number of electron 559.9999940 magnetization augmentation part 35.1050682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3524 2.3368 1.1158 1.1158 0.8412 free energy = -0.676861286099E+03 energy without entropy= -0.676861286099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.4316457E-04 (-0.6624979E-04) number of electron 559.9999940 magnetization augmentation part 35.1050682 magnetization free energy = -0.676861329264E+03 energy without entropy= -0.676861329264E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5504 2 -35.5504 3 -35.1859 4 -35.1859 5 -35.0439 6 -35.0439 7 -35.0439 8 -35.0439 9 -39.0203 10 -39.2509 11 -38.9936 12 -38.9936 13 -39.0455 14 -39.0455 15 -39.0455 16 -39.0455 17 -95.1044 18 -95.1044 19 -95.1044 20 -95.1044 21 -94.8369 22 -94.8369 23 -94.8369 24 -94.8369 25 -93.8668 26 -93.8668 27 -93.4465 28 -93.4465 29 -93.2220 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-0.101315 0.000032 22.59017 3.17829 2.45491 0.056264 -0.010417 0.006964 16.16546 3.17829 6.58884 -0.056264 -0.010417 -0.006964 6.23944 4.81760 6.72589 -0.056264 0.010417 -0.006964 12.66415 4.81760 2.59196 0.056264 0.010417 0.006964 13.17320 0.00000 7.65697 -0.005042 0.000000 0.022110 5.73039 0.00000 1.66089 0.005042 0.000000 -0.022110 12.19903 0.00000 8.93858 0.020892 0.000000 -0.305210 6.70456 0.00000 0.37928 -0.020892 0.000000 0.305210 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2490933056 eV energy without entropy= -689.2490933056 energy(sigma->0) = -689.24909331 d Force = 0.8321026E-03[-0.342E-01, 0.358E-01] d Energy =-0.2829245E-02 0.366E-02 d Force = 0.3216086E+01[ 0.401E+01, 0.243E+01] d Ewald = 0.1210334E+02-0.889E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9027905E-02 (-0.1071941E+01) number of electron 559.9999950 magnetization augmentation part 35.1357993 magnetization free energy = -0.676870314004E+03 energy without entropy= -0.676870314004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1669751E-01 (-0.2220567E-01) number of electron 559.9999950 magnetization augmentation part 35.1160823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9886 0.9886 free energy = -0.676887011511E+03 energy without entropy= -0.676887011511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1756815E-02 (-0.5672499E-03) number of electron 559.9999950 magnetization augmentation part 35.1097236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4398 0.9798 1.8997 free energy = -0.676885254697E+03 energy without entropy= -0.676885254697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3578049E-03 (-0.3695712E-03) number of electron 559.9999950 magnetization augmentation part 35.1115694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 2.1846 0.9533 0.9533 free energy = -0.676884896892E+03 energy without entropy= -0.676884896892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1716957E-04 (-0.5529985E-04) number of electron 559.9999950 magnetization augmentation part 35.1115694 magnetization free energy = -0.676884879722E+03 energy without entropy= -0.676884879722E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5462 2 -35.5462 3 -35.1904 4 -35.1904 5 -35.0456 6 -35.0456 7 -35.0456 8 -35.0456 9 -39.0314 10 -39.2702 11 -39.0032 12 -39.0032 13 -39.0486 14 -39.0486 15 -39.0486 16 -39.0486 17 -95.1071 18 -95.1071 19 -95.1071 20 -95.1071 21 -94.8322 22 -94.8322 23 -94.8322 24 -94.8322 25 -93.8612 26 -93.8612 27 -93.4606 28 -93.4606 29 -93.2282 30 -93.2282 31 -93.2282 32 -93.2282 33 -74.4171 34 -74.4171 35 -74.4171 36 -74.4171 37 -74.5567 38 -74.5567 39 -74.5567 40 -74.5567 41 -74.5864 42 -74.5864 43 -74.5864 44 -74.5864 45 -74.8020 46 -74.8020 47 -74.8020 48 -74.8020 49 -74.5879 50 -74.5879 51 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----------------------------------------------------------------------------------------------- 0.131E-09 -.466E-10 -.280E-10 -.199E-12 0.475E-13 0.711E-13 -.150E-13 -.933E-14 0.213E-13 -.171E-10 -.829E-11 0.767E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40585 0.00000 3.85652 -0.004945 0.000000 0.005697 5.49757 0.00000 5.45743 0.004945 0.000000 -0.005697 2.87227 0.00000 8.77403 0.007501 0.000000 0.010462 16.03115 0.00000 0.53992 -0.007501 0.000000 -0.010462 22.92957 4.91989 7.75998 0.013961 -0.001805 -0.008429 15.82571 4.91989 1.27996 -0.013961 -0.001805 0.008429 5.89978 3.08383 1.41696 -0.013961 0.001805 0.008429 13.00364 3.08383 7.89698 0.013961 0.001805 -0.008429 9.45171 0.00000 4.65697 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.48874 4.00186 4.72547 0.000000 0.000000 -0.000000 14.41467 4.00186 4.58847 0.000000 0.000000 -0.000000 19.64105 4.00219 2.12522 0.001878 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8.53961 6.57630 0.32539 0.069183 0.207145 0.201193 10.36381 6.57630 8.98855 -0.069183 0.207145 -0.201193 21.22953 2.93530 1.18831 -0.106247 0.185436 0.103377 17.52575 2.93530 7.85163 0.106247 0.185436 -0.103377 7.59981 5.06842 7.98863 0.106247 -0.185436 -0.103377 11.30360 5.06842 1.32531 -0.106247 -0.185436 0.103377 22.77283 5.34270 4.77775 0.021185 0.111101 -0.002644 15.98245 5.34270 4.26219 -0.021185 0.111101 0.002644 6.05652 2.66103 4.39919 -0.021185 -0.111101 0.002644 12.84690 2.66103 4.91475 0.021185 -0.111101 -0.002644 3.38097 2.65274 0.11985 0.020327 0.089703 -0.126621 15.52245 2.65274 9.19409 -0.020327 0.089703 0.126621 25.44838 5.35099 9.05709 -0.020327 -0.089703 0.126621 13.30690 5.35099 -0.01715 0.020327 -0.089703 -0.126621 0.83116 0.00000 1.96997 0.078598 0.000000 0.180708 18.07226 0.00000 7.34397 -0.078598 0.000000 -0.180708 9.98562 0.00000 6.60158 -0.106743 0.000000 0.176840 8.91779 0.00000 2.71236 0.106743 0.000000 -0.176840 3.60618 2.73716 6.10175 -0.053151 -0.091463 0.016823 15.29724 2.73716 3.21219 0.053151 -0.091463 -0.016823 25.22317 5.26656 3.07519 0.053151 0.091463 -0.016823 13.53211 5.26656 5.96475 -0.053151 0.091463 0.016823 20.36773 5.82257 1.45239 0.016832 -0.030428 0.061970 18.38756 5.82257 7.58755 -0.016832 -0.030428 -0.061970 8.46162 2.18115 7.72456 -0.016832 0.030428 -0.061970 10.44179 2.18115 1.58939 0.016832 0.030428 0.061970 19.63784 2.12249 6.13028 -0.045924 0.004484 0.255392 19.11744 2.12249 2.90966 0.045924 0.004484 -0.255392 9.19151 5.88123 3.04666 0.045924 -0.004484 -0.255392 9.71191 5.88123 6.26728 -0.045924 -0.004484 0.255392 3.59238 2.98345 3.18752 -0.037804 0.021605 -0.016466 15.31104 2.98345 6.12643 0.037804 0.021605 0.016466 25.23697 5.02028 5.98943 0.037804 -0.021605 0.016466 13.51831 5.02028 3.05052 -0.037804 -0.021605 -0.016466 12.22412 0.00000 7.94510 -0.069186 0.000000 0.090284 6.67930 0.00000 1.36885 0.069186 0.000000 -0.090284 1.81956 0.00000 1.93500 -0.089428 0.000000 0.050916 17.08385 0.00000 7.37895 0.089428 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0.014902 0.017599 -0.159192 18.18318 6.24181 6.71139 -0.014902 0.017599 0.159192 8.25725 1.76191 6.84839 -0.014902 -0.017599 0.159192 10.64617 1.76191 2.46555 0.014902 -0.017599 -0.159192 20.40698 1.90436 5.57266 0.070268 0.017133 -0.126992 18.34830 1.90436 3.46728 -0.070268 0.017133 0.126992 8.42237 6.09937 3.60428 -0.070268 -0.017133 0.126992 10.48105 6.09937 5.70966 0.070268 -0.017133 -0.126992 19.74611 1.57969 6.94556 0.087543 0.100507 -0.039070 19.00917 1.57969 2.09438 -0.087543 0.100507 0.039070 9.08324 6.42404 2.23138 -0.087543 -0.100507 0.039070 9.82018 6.42404 7.08256 0.087543 -0.100507 -0.039070 3.70333 2.00504 3.08993 -0.027047 0.023503 -0.015967 15.20009 2.00504 6.22401 0.027047 0.023503 0.015967 25.12602 5.99868 6.08701 0.027047 -0.023503 0.015967 13.62926 5.99868 2.95293 -0.027047 -0.023503 -0.015967 22.59138 3.18070 2.45578 0.044333 -0.022641 -0.003342 16.16390 3.18070 6.58416 -0.044333 -0.022641 0.003342 6.23797 4.82303 6.72117 -0.044333 0.022641 0.003342 12.66545 4.82303 2.59278 0.044333 0.022641 -0.003342 13.17351 0.00000 7.65154 -0.031863 0.000000 0.036509 5.72991 0.00000 1.66241 0.031863 0.000000 -0.036509 12.19201 0.00000 8.92831 0.036042 0.000000 -0.141824 6.71140 0.00000 0.38563 -0.036042 0.000000 0.141824 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2593363628 eV energy without entropy= -689.2593363628 energy(sigma->0) = -689.25933636 d Force = 0.7856722E-02[-0.320E-02, 0.189E-01] d Energy = 0.1024306E-01-0.239E-02 d Force =-0.1992393E+01[-0.175E+01,-0.223E+01] d Ewald =-0.6918790E+01 0.493E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1066299E-01 (-0.2386403E+00) number of electron 559.9999948 magnetization augmentation part 35.1016827 magnetization free energy = -0.676895559880E+03 energy without entropy= -0.676895559880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3982286E-02 (-0.4940386E-02) number of electron 559.9999948 magnetization augmentation part 35.1110921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9963 0.9963 free energy = -0.676899542167E+03 energy without entropy= -0.676899542167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.3676839E-03 (-0.1296884E-03) number of electron 559.9999948 magnetization augmentation part 35.1109217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4587 1.0423 1.8750 free energy = -0.676899174483E+03 energy without entropy= -0.676899174483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.6071685E-04 (-0.6931508E-04) number of electron 559.9999948 magnetization augmentation part 35.1109217 magnetization free energy = -0.676899113766E+03 energy without entropy= -0.676899113766E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5429 2 -35.5429 3 -35.1863 4 -35.1863 5 -35.0469 6 -35.0469 7 -35.0469 8 -35.0469 9 -39.0292 10 -39.2461 11 -38.9968 12 -38.9968 13 -39.0487 14 -39.0487 15 -39.0487 16 -39.0487 17 -95.1103 18 -95.1103 19 -95.1103 20 -95.1103 21 -94.8390 22 -94.8390 23 -94.8390 24 -94.8390 25 -93.8643 26 -93.8643 27 -93.4508 28 -93.4508 29 -93.2254 30 -93.2254 31 -93.2254 32 -93.2254 33 -74.4122 34 -74.4122 35 -74.4122 36 -74.4122 37 -74.5569 38 -74.5569 39 -74.5569 40 -74.5569 41 -74.5962 42 -74.5962 43 -74.5962 44 -74.5962 45 -74.8043 46 -74.8043 47 -74.8043 48 -74.8043 49 -74.5781 50 -74.5781 51 -74.5781 52 -74.5781 53 -74.4720 54 -74.4720 55 -74.4720 56 -74.4720 57 -74.7185 58 -74.7185 59 -74.7185 60 -74.7185 61 -74.1566 62 -74.1566 63 -74.1566 64 -74.1566 65 -75.2009 66 -75.2009 67 -74.8200 68 -74.8200 69 -75.1192 70 -75.1192 71 -75.1192 72 -75.1192 73 -74.8279 74 -74.8279 75 -74.8279 76 -74.8279 77 -75.2216 78 -75.2216 79 -75.2216 80 -75.2216 81 -75.0811 82 -75.0810 83 -75.0811 84 -75.0810 85 -74.9565 86 -74.9565 87 -38.6632 88 -38.6632 89 -39.0390 90 -39.0390 91 -37.9794 92 -37.9794 93 -38.8797 94 -38.8797 95 -38.2580 96 -38.2579 97 -38.2580 98 -38.2579 99 -38.6419 100 -38.6419 101 -38.6419 102 -38.6419 103 -38.2587 104 -38.2588 105 -38.2587 106 -38.2588 107 -38.4351 108 -38.4352 109 -38.4351 110 -38.4352 111 -38.9117 112 -38.9117 113 -38.9117 114 -38.9117 115 -38.7824 116 -38.7824 117 -38.7824 118 -38.7824 119 -38.5759 120 -38.5759 121 -38.5759 122 -38.5759 123 -38.4260 124 -38.4260 125 -38.4260 126 -38.4260 127 -38.4627 128 -38.4627 129 -38.6037 130 -38.6037 E-fermi : -0.2369 XC(G=0): -8.5547 alpha+bet : -7.7456 Fermi energy: -0.2368968845 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2593 2.00000 2 -28.2593 2.00000 3 -27.9181 2.00000 4 -27.9181 2.00000 5 -27.7756 2.00000 6 -27.7756 2.00000 7 -27.7688 2.00000 8 -27.7687 2.00000 9 -23.5583 2.00000 10 -23.5492 2.00000 11 -23.4962 2.00000 12 -23.4934 2.00000 13 -23.2637 2.00000 14 -23.2564 2.00000 15 -23.1967 2.00000 16 -23.1912 2.00000 17 -20.0620 2.00000 18 -20.0337 2.00000 19 -19.9482 2.00000 20 -19.9219 2.00000 21 -19.8921 2.00000 22 -19.8752 2.00000 23 -19.8501 2.00000 24 -19.8385 2.00000 25 -19.7857 2.00000 26 -19.7685 2.00000 27 -19.7551 2.00000 28 -19.7550 2.00000 29 -19.7268 2.00000 30 -19.7262 2.00000 31 -19.6580 2.00000 32 -19.6488 2.00000 33 -19.6341 2.00000 34 -19.6336 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6.60132 -0.082244 -0.000000 0.147819 8.91879 0.00000 2.71169 0.082244 -0.000000 -0.147819 3.60652 2.73411 6.09916 -0.020212 -0.026197 0.045034 15.29696 2.73411 3.21385 0.020212 -0.026197 -0.045034 25.22339 5.26693 3.07592 0.020212 0.026197 -0.045034 13.53295 5.26693 5.96123 -0.020212 0.026197 0.045034 20.36913 5.82268 1.45091 -0.002194 -0.065066 0.013606 18.38721 5.82268 7.58625 0.002194 -0.065066 -0.013606 8.46078 2.17837 7.72418 0.002194 0.065066 -0.013606 10.44270 2.17837 1.58884 -0.002194 0.065066 0.013606 19.63703 2.12077 6.13074 0.033323 0.018244 0.156567 19.11931 2.12077 2.90641 -0.033323 0.018244 -0.156567 9.19288 5.88027 3.04434 -0.033323 -0.018244 -0.156567 9.71060 5.88027 6.26868 0.033323 -0.018244 0.156567 3.59168 2.98406 3.18627 -0.010841 -0.041345 -0.012929 15.31180 2.98406 6.12675 0.010841 -0.041345 0.012929 25.23823 5.01698 5.98882 0.010841 0.041345 0.012929 13.51812 5.01698 3.04833 -0.010841 0.041345 -0.012929 12.22384 0.00000 7.94672 -0.044501 -0.000000 0.071479 6.67964 0.00000 1.36630 0.044501 -0.000000 -0.071479 1.82012 0.00000 1.93830 -0.073805 -0.000000 0.051525 17.08335 0.00000 7.37472 0.073805 -0.000000 -0.051525 0.63217 0.00000 2.92379 -0.085444 -0.000000 -0.234248 18.27131 0.00000 6.38923 0.085444 -0.000000 0.234248 10.88408 0.00000 7.03480 0.092764 -0.000000 -0.028000 8.01940 0.00000 2.27821 -0.092764 -0.000000 0.028000 9.36834 0.00000 7.35321 -0.015918 -0.000000 -0.016589 9.53514 0.00000 1.95981 0.015918 -0.000000 0.016589 4.21803 2.43164 6.83929 -0.007405 -0.032603 -0.013600 14.68545 2.43164 2.47373 0.007405 -0.032603 0.013600 24.61188 5.56941 2.33580 0.007405 0.032603 0.013600 14.14446 5.56941 6.70135 -0.007405 0.032603 -0.013600 3.06871 1.94200 5.84552 0.016549 0.015307 0.008340 15.83477 1.94200 3.46750 -0.016549 0.015307 -0.008340 25.76120 6.05904 3.32956 -0.016549 -0.015307 -0.008340 12.99514 6.05904 5.70759 0.016549 -0.015307 0.008340 21.24682 5.75247 1.00141 -0.014979 0.067149 0.054592 17.50952 5.75247 8.03575 0.014979 0.067149 -0.054592 7.58309 2.24858 8.17368 0.014979 -0.067149 -0.054592 11.32039 2.24858 1.13934 -0.014979 -0.067149 0.054592 20.57899 6.23884 2.32543 0.017973 0.048818 -0.098868 18.17736 6.23884 6.71173 -0.017973 0.048818 0.098868 8.25093 1.76221 6.84966 -0.017973 -0.048818 0.098868 10.65255 1.76221 2.46336 0.017973 -0.048818 -0.098868 20.40538 1.90851 5.56647 -0.002587 0.035804 -0.074496 18.35096 1.90851 3.47068 0.002587 0.035804 0.074496 8.42453 6.09254 3.60861 0.002587 -0.035804 0.074496 10.47895 6.09254 5.70440 -0.002587 -0.035804 -0.074496 19.76009 1.58531 6.94784 0.089952 0.064370 0.005267 18.99625 1.58531 2.08931 -0.089952 0.064370 -0.005267 9.06982 6.41573 2.22724 -0.089952 -0.064370 -0.005267 9.83366 6.41573 7.08577 0.089952 -0.064370 0.005267 3.70299 2.00471 3.08743 -0.027388 0.065475 -0.006353 15.20049 2.00471 6.22559 0.027388 0.065475 0.006353 25.12692 5.99633 6.08766 0.027388 -0.065475 0.006353 13.62942 5.99633 2.94949 -0.027388 -0.065475 -0.006353 22.59196 3.17978 2.45298 0.021832 -0.008442 -0.011019 16.16438 3.17978 6.58417 -0.021832 -0.008442 0.011019 6.23795 4.82127 6.72210 -0.021832 0.008442 0.011019 12.66553 4.82127 2.59091 0.021832 0.008442 -0.011019 13.17298 0.00000 7.65233 -0.038049 -0.000000 0.030890 5.73050 0.00000 1.66068 0.038049 -0.000000 -0.030890 12.19532 0.00000 8.92987 0.021023 -0.000000 -0.131209 6.70816 0.00000 0.38315 -0.021023 -0.000000 0.131209 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2792598003 eV energy without entropy= -689.2792598003 energy(sigma->0) = -689.27925980 d Force = 0.1992488E-01[ 0.167E-01, 0.231E-01] d Energy = 0.1992344E-01 0.144E-05 d Force = 0.3771630E+01[ 0.383E+01, 0.371E+01] d Ewald = 0.5532940E+01-0.176E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019923 1 .order -0.019526 -0.022641 -0.016411 (g-gl).g = 0.127E+00 g.g = 0.132E+00 gl.gl = 0.157E+00 g(Force) = 0.127E+00 g(Stress)= 0.432E-02 ortho = 0.197E-02 gamma = 0.80579 trial = 0.16995 opt step = 0.61768 (harmonic = 0.61768) maximal distance =0.04963135 next E = -689.300480 (d E = -0.04114) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1426014E-01 (-0.1656440E+01) number of electron 559.9999941 magnetization augmentation part 35.0812153 magnetization free energy = -0.676884914342E+03 energy without entropy= -0.676884914342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2866631E-01 (-0.3502282E-01) number of electron 559.9999941 magnetization augmentation part 35.1062724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9832 0.9832 free energy = -0.676913580654E+03 energy without entropy= -0.676913580654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2365212E-02 (-0.8821928E-03) number of electron 559.9999941 magnetization augmentation part 35.1039590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 1.0295 1.9114 free energy = -0.676911215442E+03 energy without entropy= -0.676911215442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3315588E-03 (-0.5002433E-03) number of electron 559.9999941 magnetization augmentation part 35.0983563 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4405 2.3328 0.9943 0.9943 free energy = -0.676910883883E+03 energy without entropy= -0.676910883883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3950288E-04 (-0.9279316E-04) number of electron 559.9999941 magnetization augmentation part 35.0983563 magnetization free energy = -0.676910923386E+03 energy without entropy= -0.676910923386E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5322 2 -35.5322 3 -35.1741 4 -35.1741 5 -35.0534 6 -35.0534 7 -35.0534 8 -35.0534 9 -39.0232 10 -39.1729 11 -38.9787 12 -38.9787 13 -39.0554 14 -39.0554 15 -39.0554 16 -39.0554 17 -95.1165 18 -95.1165 19 -95.1165 20 -95.1165 21 -94.8524 22 -94.8524 23 -94.8524 24 -94.8524 25 -93.8665 26 -93.8665 27 -93.4185 28 -93.4185 29 -93.2165 30 -93.2165 31 -93.2165 32 -93.2165 33 -74.4217 34 -74.4217 35 -74.4217 36 -74.4217 37 -74.5630 38 -74.5630 39 -74.5630 40 -74.5630 41 -74.6321 42 -74.6321 43 -74.6321 44 -74.6321 45 -74.8031 46 -74.8031 47 -74.8031 48 -74.8031 49 -74.5492 50 -74.5492 51 -74.5492 52 -74.5492 53 -74.4986 54 -74.4986 55 -74.4986 56 -74.4986 57 -74.6949 58 -74.6949 59 -74.6949 60 -74.6949 61 -74.1917 62 -74.1917 63 -74.1917 64 -74.1917 65 -75.1394 66 -75.1394 67 -74.8109 68 -74.8109 69 -75.1141 70 -75.1142 71 -75.1141 72 -75.1142 73 -74.8520 74 -74.8520 75 -74.8520 76 -74.8520 77 -75.2061 78 -75.2060 79 -75.2061 80 -75.2060 81 -75.0766 82 -75.0766 83 -75.0766 84 -75.0766 85 -74.9529 86 -74.9529 87 -38.6244 88 -38.6244 89 -39.0158 90 -39.0158 91 -37.9740 92 -37.9740 93 -38.8745 94 -38.8745 95 -38.2591 96 -38.2590 97 -38.2591 98 -38.2590 99 -38.6772 100 -38.6772 101 -38.6772 102 -38.6772 103 -38.2913 104 -38.2913 105 -38.2913 106 -38.2913 107 -38.4952 108 -38.4952 109 -38.4952 110 -38.4952 111 -38.8407 112 -38.8407 113 -38.8407 114 -38.8407 115 -38.7591 116 -38.7591 117 -38.7591 118 -38.7591 119 -38.5412 120 -38.5411 121 -38.5412 122 -38.5411 123 -38.4480 124 -38.4480 125 -38.4480 126 -38.4480 127 -38.4642 128 -38.4642 129 -38.5996 130 -38.5996 E-fermi : -0.2263 XC(G=0): -8.5576 alpha+bet : -7.7496 Fermi energy: -0.2263192043 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2485 2.00000 2 -28.2485 2.00000 3 -27.9064 2.00000 4 -27.9063 2.00000 5 -27.7821 2.00000 6 -27.7820 2.00000 7 -27.7751 2.00000 8 -27.7750 2.00000 9 -23.5460 2.00000 10 -23.5369 2.00000 11 -23.4834 2.00000 12 -23.4805 2.00000 13 -23.2496 2.00000 14 -23.2427 2.00000 15 -23.1833 2.00000 16 -23.1780 2.00000 17 -20.0248 2.00000 18 -19.9978 2.00000 19 -19.9175 2.00000 20 -19.8979 2.00000 21 -19.8947 2.00000 22 -19.8756 2.00000 23 -19.8514 2.00000 24 -19.8424 2.00000 25 -19.7553 2.00000 26 -19.7525 2.00000 27 -19.7501 2.00000 28 -19.7458 2.00000 29 -19.7400 2.00000 30 -19.7230 2.00000 31 -19.6899 2.00000 32 -19.6560 2.00000 33 -19.6552 2.00000 34 -19.6541 2.00000 35 -19.6451 2.00000 36 -19.6339 2.00000 37 -19.3918 2.00000 38 -19.3626 2.00000 39 -19.3304 2.00000 40 -19.3263 2.00000 41 -19.3130 2.00000 42 -19.2987 2.00000 43 -19.2793 2.00000 44 -19.2742 2.00000 45 -19.2632 2.00000 46 -19.2616 2.00000 47 -19.2060 2.00000 48 -19.1995 2.00000 49 -19.1860 2.00000 50 -19.1431 2.00000 51 -19.0803 2.00000 52 -19.0801 2.00000 53 -19.0791 2.00000 54 -19.0483 2.00000 55 -19.0183 2.00000 56 -19.0156 2.00000 57 -18.9942 2.00000 58 -18.9853 2.00000 59 -18.9765 2.00000 60 -18.9398 2.00000 61 -18.9051 2.00000 62 -18.8639 2.00000 63 -13.5344 2.00000 64 -13.5329 2.00000 65 -12.9974 2.00000 66 -12.9935 2.00000 67 -12.9516 2.00000 68 -12.9513 2.00000 69 -12.8318 2.00000 70 -12.8279 2.00000 71 -11.7557 2.00000 72 -11.7557 2.00000 73 -11.7461 2.00000 74 -11.7445 2.00000 75 -11.7200 2.00000 76 -11.7198 2.00000 77 -11.4395 2.00000 78 -11.4379 2.00000 79 -11.4092 2.00000 80 -11.4052 2.00000 81 -11.3977 2.00000 82 -11.3964 2.00000 83 -11.3645 2.00000 84 -11.3569 2.00000 85 -11.3258 2.00000 86 -11.3204 2.00000 87 -11.2961 2.00000 88 -11.2924 2.00000 89 -11.2689 2.00000 90 -11.2662 2.00000 91 -11.2651 2.00000 92 -11.2647 2.00000 93 -11.2538 2.00000 94 -11.2528 2.00000 95 -9.5986 2.00000 96 -9.4285 2.00000 97 -9.3931 2.00000 98 -9.2630 2.00000 99 -9.2215 2.00000 100 -8.9990 2.00000 101 -8.9858 2.00000 102 -8.8305 2.00000 103 -7.9998 2.00000 104 -7.9012 2.00000 105 -7.8269 2.00000 106 -7.7965 2.00000 107 -7.7870 2.00000 108 -7.7605 2.00000 109 -7.7213 2.00000 110 -7.6925 2.00000 111 -7.6622 2.00000 112 -7.6399 2.00000 113 -7.5990 2.00000 114 -7.5535 2.00000 115 -7.5475 2.00000 116 -7.5464 2.00000 117 -7.5434 2.00000 118 -7.4522 2.00000 119 -7.4370 2.00000 120 -7.4091 2.00000 121 -7.3849 2.00000 122 -7.3438 2.00000 123 -7.3300 2.00000 124 -7.2068 2.00000 125 -7.1282 2.00000 126 -7.1184 2.00000 127 -7.0836 2.00000 128 -7.0224 2.00000 129 -6.9116 2.00000 130 -6.8694 2.00000 131 -6.7640 2.00000 132 -6.7467 2.00000 133 -6.7283 2.00000 134 -6.7153 2.00000 135 -6.6755 2.00000 136 -6.6278 2.00000 137 -6.5334 2.00000 138 -6.5191 2.00000 139 -6.5068 2.00000 140 -6.3830 2.00000 141 -6.3788 2.00000 142 -6.3357 2.00000 143 -6.2373 2.00000 144 -6.2251 2.00000 145 -6.0914 2.00000 146 -6.0799 2.00000 147 -5.8896 2.00000 148 -5.8452 2.00000 149 -5.4721 2.00000 150 -5.4343 2.00000 151 -5.2719 2.00000 152 -5.2433 2.00000 153 -5.0614 2.00000 154 -5.0350 2.00000 155 -4.9880 2.00000 156 -4.9670 2.00000 157 -4.9416 2.00000 158 -4.7900 2.00000 159 -4.7037 2.00000 160 -4.6394 2.00000 161 -4.6194 2.00000 162 -4.5464 2.00000 163 -4.4739 2.00000 164 -4.4678 2.00000 165 -4.4459 2.00000 166 -4.4230 2.00000 167 -4.2523 2.00000 168 -4.2461 2.00000 169 -3.8952 2.00000 170 -3.8181 2.00000 171 -3.7923 2.00000 172 -3.7475 2.00000 173 -3.7198 2.00000 174 -3.6978 2.00000 175 -3.6350 2.00000 176 -3.6105 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2.00000 227 -1.8870 2.00000 228 -1.8500 2.00000 229 -1.6972 2.00000 230 -1.6843 2.00000 231 -1.6609 2.00000 232 -1.6410 2.00000 233 -1.6070 2.00000 234 -1.5961 2.00000 235 -1.4936 2.00000 236 -1.4850 2.00000 237 -1.4160 2.00000 238 -1.4091 2.00000 239 -1.3619 2.00000 240 -1.3424 2.00000 241 -1.3412 2.00000 242 -1.3155 2.00000 243 -1.3091 2.00000 244 -1.2964 2.00000 245 -1.2953 2.00000 246 -1.2395 2.00000 247 -1.2385 2.00000 248 -1.2234 2.00000 249 -1.1951 2.00000 250 -1.1506 2.00000 251 -1.1465 2.00000 252 -1.1414 2.00000 253 -1.0997 2.00000 254 -1.0882 2.00000 255 -1.0875 2.00000 256 -1.0525 2.00000 257 -1.0435 2.00000 258 -1.0318 2.00000 259 -1.0281 2.00000 260 -1.0077 2.00000 261 -0.9832 2.00000 262 -0.9824 2.00000 263 -0.9738 2.00000 264 -0.9658 2.00000 265 -0.9598 2.00000 266 -0.9590 2.00000 267 -0.8931 2.00000 268 -0.8769 2.00000 269 -0.8749 2.00000 270 -0.8534 2.00000 271 -0.8151 2.00000 272 -0.8109 2.00000 273 -0.8004 2.00000 274 -0.7987 2.00000 275 -0.7212 2.00000 276 -0.6880 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25.12928 5.99013 6.08937 0.029318 -0.170318 -0.018485 13.62986 5.99013 2.94043 -0.029318 -0.170318 0.018485 22.59349 3.17735 2.44561 -0.037011 0.029455 -0.031218 16.16565 3.17735 6.58419 0.037011 0.029455 0.031218 6.23790 4.81663 6.72458 0.037011 -0.029455 0.031218 12.66574 4.81663 2.58599 -0.037011 -0.029455 -0.031218 13.17160 0.00000 7.65443 -0.050997 0.000000 0.017113 5.73205 0.00000 1.65614 0.050997 -0.000000 -0.017113 12.20403 0.00000 8.93396 -0.016944 -0.000000 -0.103915 6.69961 0.00000 0.37661 0.016944 0.000000 0.103915 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3056358701 eV energy without entropy= -689.3056358701 energy(sigma->0) = -689.30563587 d Force = 0.2579969E-01[ 0.758E-02, 0.440E-01] d Energy = 0.2637607E-01-0.576E-03 d Force = 0.1049780E+02[ 0.109E+02, 0.101E+02] d Ewald = 0.1516771E+02-0.467E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1725655E-01 (-0.5002363E+00) number of electron 559.9999948 magnetization augmentation part 35.0903057 magnetization free energy = -0.676928140432E+03 energy without entropy= -0.676928140432E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.9381994E-02 (-0.1082508E-01) number of electron 559.9999948 magnetization augmentation part 35.0998739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0448 1.0448 free energy = -0.676937522425E+03 energy without entropy= -0.676937522425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6047916E-03 (-0.2717120E-03) number of electron 559.9999948 magnetization augmentation part 35.1005222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4106 1.0790 1.7423 free energy = -0.676936917634E+03 energy without entropy= -0.676936917634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.5719675E-04 (-0.1181057E-03) number of electron 559.9999948 magnetization augmentation part 35.0989079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 2.1960 1.0162 1.0162 free energy = -0.676936860437E+03 energy without entropy= -0.676936860437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) :-0.1155472E-04 (-0.1629840E-04) number of electron 559.9999948 magnetization augmentation part 35.0989079 magnetization free energy = -0.676936871992E+03 energy without entropy= -0.676936871992E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5244 2 -35.5244 3 -35.1691 4 -35.1691 5 -35.0491 6 -35.0491 7 -35.0491 8 -35.0491 9 -39.0247 10 -39.1702 11 -38.9776 12 -38.9776 13 -39.0587 14 -39.0587 15 -39.0587 16 -39.0587 17 -95.1177 18 -95.1177 19 -95.1177 20 -95.1177 21 -94.8608 22 -94.8607 23 -94.8608 24 -94.8607 25 -93.8530 26 -93.8530 27 -93.4105 28 -93.4105 29 -93.2059 30 -93.2058 31 -93.2059 32 -93.2058 33 -74.4368 34 -74.4368 35 -74.4368 36 -74.4368 37 -74.5854 38 -74.5854 39 -74.5854 40 -74.5854 41 -74.6225 42 -74.6225 43 -74.6225 44 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20.60677 6.22877 2.31089 -0.005832 0.106756 0.016580 18.15287 6.22877 6.70991 0.005832 0.106756 -0.016580 8.22437 1.76182 6.85283 0.005832 -0.106756 -0.016580 10.67827 1.76182 2.45381 -0.005832 -0.106756 0.016580 20.39585 1.92620 5.53982 -0.122883 0.054226 0.021907 18.36378 1.92620 3.48098 0.122883 0.054226 -0.021907 8.43529 6.06439 3.62390 0.122883 -0.054226 -0.021907 10.46736 6.06439 5.68274 -0.122883 -0.054226 0.021907 19.81646 1.60787 6.95523 0.080175 0.007016 0.030752 18.94317 1.60787 2.06558 -0.080175 0.007016 -0.030752 9.01467 6.38272 2.20850 -0.080175 -0.007016 -0.030752 9.88797 6.38272 7.09815 0.080175 -0.007016 0.030752 3.70091 2.00560 3.07705 -0.012697 0.049633 0.011804 15.20173 2.00560 6.22959 0.012697 0.049633 -0.011804 25.13023 5.98500 6.08668 0.012697 -0.049633 -0.011804 13.62941 5.98500 2.93413 -0.012697 -0.049633 0.011804 22.59362 3.17657 2.43844 -0.015922 0.028120 -0.023387 16.16601 3.17657 6.58237 0.015922 0.028120 0.023387 6.23752 4.81402 6.72528 0.015922 -0.028120 0.023387 12.66512 4.81402 2.58136 -0.015922 -0.028120 -0.023387 13.16933 0.00000 7.65386 -0.031990 0.000000 0.003247 5.73332 0.00000 1.65278 0.031990 0.000000 -0.003247 12.20729 0.00000 8.93301 -0.035996 0.000000 -0.012950 6.69535 0.00000 0.37364 0.035996 0.000000 0.012950 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3377197641 eV energy without entropy= -689.3377197641 energy(sigma->0) = -689.33771976 d Force = 0.3185954E-01[ 0.244E-01, 0.393E-01] d Energy = 0.3208389E-01-0.224E-03 d Force = 0.2287956E+01[ 0.238E+01, 0.219E+01] d Ewald = 0.4480207E+01-0.219E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.032084 1 .order -0.032108 -0.039827 -0.024389 (g-gl).g = 0.118E+00 g.g = 0.138E+00 gl.gl = 0.132E+00 g(Force) = 0.136E+00 g(Stress)= 0.137E-02 ortho = 0.175E-01 gamma = 0.89988 trial = 0.25950 opt step = 0.66947 (harmonic = 0.66947) maximal distance =0.05130026 next E = -689.357010 (d E = -0.05137) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1131298E-01 (-0.1246891E+01) number of electron 559.9999961 magnetization augmentation part 35.0828370 magnetization free energy = -0.676925547457E+03 energy without entropy= -0.676925547457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2319592E-01 (-0.2695342E-01) number of electron 559.9999961 magnetization augmentation part 35.0982592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0518 1.0518 free energy = -0.676948743373E+03 energy without entropy= -0.676948743373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1575729E-02 (-0.6740906E-03) number of electron 559.9999961 magnetization augmentation part 35.0990120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4068 1.0761 1.7375 free energy = -0.676947167644E+03 energy without entropy= -0.676947167644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1704572E-03 (-0.2913489E-03) number of electron 559.9999961 magnetization augmentation part 35.0963740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 2.1840 1.0148 1.0148 free energy = -0.676946997187E+03 energy without entropy= -0.676946997187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2478244E-04 (-0.4399327E-04) number of electron 559.9999961 magnetization augmentation part 35.0963740 magnetization free energy = -0.676947021969E+03 energy without entropy= -0.676947021969E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5137 2 -35.5137 3 -35.1636 4 -35.1636 5 -35.0397 6 -35.0397 7 -35.0397 8 -35.0397 9 -39.0249 10 -39.1745 11 -38.9760 12 -38.9760 13 -39.0617 14 -39.0617 15 -39.0617 16 -39.0617 17 -95.1199 18 -95.1199 19 -95.1199 20 -95.1199 21 -94.8766 22 -94.8766 23 -94.8766 24 -94.8766 25 -93.8355 26 -93.8355 27 -93.4010 28 -93.4010 29 -93.1884 30 -93.1884 31 -93.1884 32 -93.1884 33 -74.4615 34 -74.4615 35 -74.4615 36 -74.4615 37 -74.6200 38 -74.6200 39 -74.6200 40 -74.6200 41 -74.6082 42 -74.6082 43 -74.6082 44 -74.6082 45 -74.7963 46 -74.7963 47 -74.7963 48 -74.7963 49 -74.6301 50 -74.6301 51 -74.6301 52 -74.6301 53 -74.4901 54 -74.4901 55 -74.4901 56 -74.4901 57 -74.6847 58 -74.6847 59 -74.6847 60 -74.6847 61 -74.1758 62 -74.1758 63 -74.1758 64 -74.1758 65 -75.1144 66 -75.1144 67 -74.7886 68 -74.7886 69 -75.0975 70 -75.0975 71 -75.0975 72 -75.0975 73 -74.8546 74 -74.8546 75 -74.8546 76 -74.8546 77 -75.2174 78 -75.2174 79 -75.2174 80 -75.2174 81 -75.0789 82 -75.0789 83 -75.0789 84 -75.0789 85 -74.9412 86 -74.9412 87 -38.6317 88 -38.6317 89 -39.0453 90 -39.0453 91 -37.9528 92 -37.9528 93 -38.8804 94 -38.8804 95 -38.2753 96 -38.2753 97 -38.2753 98 -38.2753 99 -38.5975 100 -38.5976 101 -38.5975 102 -38.5976 103 -38.3109 104 -38.3109 105 -38.3109 106 -38.3109 107 -38.4591 108 -38.4591 109 -38.4591 110 -38.4591 111 -38.9210 112 -38.9211 113 -38.9210 114 -38.9211 115 -38.7044 116 -38.7044 117 -38.7044 118 -38.7044 119 -38.6252 120 -38.6252 121 -38.6252 122 -38.6252 123 -38.4321 124 -38.4320 125 -38.4321 126 -38.4320 127 -38.4714 128 -38.4714 129 -38.6415 130 -38.6415 E-fermi : -0.1907 XC(G=0): -8.5605 alpha+bet : -7.7548 Fermi energy: -0.1907109800 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2303 2.00000 2 -28.2302 2.00000 3 -27.8967 2.00000 4 -27.8967 2.00000 5 -27.7690 2.00000 6 -27.7690 2.00000 7 -27.7618 2.00000 8 -27.7617 2.00000 9 -23.5410 2.00000 10 -23.5319 2.00000 11 -23.4792 2.00000 12 -23.4762 2.00000 13 -23.2583 2.00000 14 -23.2513 2.00000 15 -23.1908 2.00000 16 -23.1854 2.00000 17 -20.0335 2.00000 18 -20.0048 2.00000 19 -19.9339 2.00000 20 -19.9129 2.00000 21 -19.8975 2.00000 22 -19.8808 2.00000 23 -19.8433 2.00000 24 -19.8334 2.00000 25 -19.7792 2.00000 26 -19.7768 2.00000 27 -19.7647 2.00000 28 -19.7479 2.00000 29 -19.7219 2.00000 30 -19.7210 2.00000 31 -19.6831 2.00000 32 -19.6571 2.00000 33 -19.6554 2.00000 34 -19.6524 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8.6067 0.00000 338 8.6231 0.00000 339 8.7071 0.00000 340 8.7082 0.00000 341 8.7108 0.00000 342 8.7405 0.00000 343 8.7716 0.00000 344 8.7972 0.00000 345 8.8558 0.00000 346 8.8729 0.00000 347 8.8787 0.00000 348 8.9219 0.00000 349 8.9400 0.00000 350 9.0067 0.00000 351 9.0201 0.00000 352 9.1352 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2303 2.00000 2 -28.2302 2.00000 3 -27.8967 2.00000 4 -27.8967 2.00000 5 -27.7690 2.00000 6 -27.7690 2.00000 7 -27.7618 2.00000 8 -27.7618 2.00000 9 -23.5402 2.00000 10 -23.5327 2.00000 11 -23.4800 2.00000 12 -23.4753 2.00000 13 -23.2588 2.00000 14 -23.2509 2.00000 15 -23.1903 2.00000 16 -23.1859 2.00000 17 -20.0334 2.00000 18 -20.0044 2.00000 19 -19.9341 2.00000 20 -19.9137 2.00000 21 -19.8916 2.00000 22 -19.8869 2.00000 23 -19.8456 2.00000 24 -19.8279 2.00000 25 -19.7813 2.00000 26 -19.7783 2.00000 27 -19.7643 2.00000 28 -19.7491 2.00000 29 -19.7224 2.00000 30 -19.7210 2.00000 31 -19.6776 2.00000 32 -19.6641 2.00000 33 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-0.011171 16.16659 3.17534 6.57948 -0.017671 0.026580 0.011171 6.23691 4.80991 6.72640 -0.017671 -0.026580 0.011171 12.66414 4.80991 2.57404 0.017671 -0.026580 -0.011171 13.16574 0.00000 7.65296 -0.004600 0.000000 -0.017939 5.73532 0.00000 1.64748 0.004600 0.000000 0.017939 12.21243 0.00000 8.93149 -0.064978 0.000000 0.131577 6.68862 0.00000 0.36895 0.064978 0.000000 -0.131577 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3571029363 eV energy without entropy= -689.3571029363 energy(sigma->0) = -689.35710294 d Force = 0.1993588E-01[ 0.136E-02, 0.385E-01] d Energy = 0.1938317E-01 0.553E-03 d Force = 0.4006211E+01[ 0.425E+01, 0.377E+01] d Ewald = 0.7475776E+01-0.347E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3164867E-02 (-0.9763432E+00) number of electron 559.9999972 magnetization augmentation part 35.0900831 magnetization free energy = -0.676950162053E+03 energy without entropy= -0.676950162053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1816998E-01 (-0.1980951E-01) number of electron 559.9999972 magnetization augmentation part 35.0947039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0593 1.0593 free energy = -0.676968332032E+03 energy without entropy= -0.676968332032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1149678E-02 (-0.3828136E-03) number of electron 559.9999972 magnetization augmentation part 35.0974443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5539 1.0501 2.0576 free energy = -0.676967182353E+03 energy without entropy= -0.676967182353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.9906663E-04 (-0.2374973E-03) number of electron 559.9999972 magnetization augmentation part 35.0971032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4590 2.3156 1.0307 1.0307 free energy = -0.676967083287E+03 energy without entropy= -0.676967083287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) :-0.3815201E-04 (-0.3679316E-04) number of electron 559.9999972 magnetization augmentation part 35.0971032 magnetization free energy = -0.676967121439E+03 energy without entropy= -0.676967121439E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5099 2 -35.5099 3 -35.1654 4 -35.1654 5 -35.0386 6 -35.0386 7 -35.0386 8 -35.0386 9 -39.0193 10 -39.1543 11 -38.9815 12 -38.9815 13 -39.0566 14 -39.0566 15 -39.0566 16 -39.0566 17 -95.1133 18 -95.1133 19 -95.1133 20 -95.1133 21 -94.8725 22 -94.8725 23 -94.8725 24 -94.8725 25 -93.8459 26 -93.8459 27 -93.3946 28 -93.3946 29 -93.1910 30 -93.1910 31 -93.1910 32 -93.1910 33 -74.4201 34 -74.4201 35 -74.4201 36 -74.4201 37 -74.6102 38 -74.6102 39 -74.6102 40 -74.6102 41 -74.6141 42 -74.6141 43 -74.6141 44 -74.6141 45 -74.7789 46 -74.7789 47 -74.7789 48 -74.7789 49 -74.6319 50 -74.6319 51 -74.6319 52 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----------------------------------------------------------------------------------------------- -.101E-09 -.846E-10 -.133E-09 -.995E-13 -.972E-12 0.227E-12 0.916E-15 0.799E-14 0.711E-14 0.609E-11 -.134E-10 0.137E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.41876 0.00000 3.86035 -0.005101 -0.000000 -0.016326 5.48164 0.00000 5.43247 0.005101 -0.000000 0.016326 2.84423 0.00000 8.77524 0.066094 -0.000000 -0.004019 16.05616 0.00000 0.51757 -0.066094 -0.000000 0.004019 22.94926 4.90121 7.72921 -0.010932 0.007432 -0.005543 15.81350 4.90121 1.26248 0.010932 0.007432 0.005543 5.88232 3.08203 1.41304 0.010932 -0.007432 0.005543 13.01807 3.08203 7.87977 -0.010932 -0.007432 -0.005543 9.45020 0.00000 4.64641 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.48461 3.99162 4.72169 0.000000 -0.000000 0.000000 14.41579 3.99162 4.57113 0.000000 -0.000000 0.000000 19.65685 3.99210 2.09844 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6.22533 2.29088 -0.092195 0.051261 -0.051332 18.12911 6.22533 6.70081 0.092195 0.051261 0.051332 8.19792 1.75792 6.85137 0.092195 -0.051261 0.051332 10.70247 1.75792 2.44145 -0.092195 -0.051261 -0.051332 20.38174 1.94587 5.50790 0.006337 0.009440 -0.047671 18.38102 1.94587 3.48379 -0.006337 0.009440 0.047671 8.44983 6.03738 3.63436 -0.006337 -0.009440 0.047671 10.45056 6.03738 5.65846 0.006337 -0.009440 -0.047671 19.87256 1.63048 6.95538 0.069715 -0.016766 -0.017815 18.89020 1.63048 2.03631 -0.069715 -0.016766 0.017815 8.95902 6.35276 2.18687 -0.069715 0.016766 0.017815 9.94137 6.35276 7.10594 0.069715 0.016766 -0.017815 3.69784 2.00862 3.06574 0.010788 -0.087470 0.011817 15.20256 2.00862 6.22707 -0.010788 -0.087470 -0.011817 25.13374 5.97463 6.07651 -0.010788 0.087470 -0.011817 13.62902 5.97463 2.91518 0.010788 0.087470 0.011817 22.59546 3.17567 2.41645 -0.002304 0.041421 -0.014726 16.16730 3.17567 6.57524 0.002304 0.041421 0.014726 6.23611 4.80758 6.72581 0.002304 -0.041421 0.014726 12.66428 4.80758 2.56701 -0.002304 -0.041421 -0.014726 13.16323 0.00000 7.64975 0.059982 -0.000000 -0.050392 5.73716 0.00000 1.64306 -0.059982 -0.000000 0.050392 12.21547 0.00000 8.93009 -0.080066 -0.000000 0.005104 6.68492 0.00000 0.36272 0.080066 -0.000000 -0.005104 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3803124494 eV energy without entropy= -689.3803124494 energy(sigma->0) = -689.38031245 d Force = 0.2299613E-01[ 0.111E-01, 0.349E-01] d Energy = 0.2320951E-01-0.213E-03 d Force =-0.8129889E+01[-0.798E+01,-0.828E+01] d Ewald =-0.6641448E+01-0.149E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023210 1 .order -0.023077 -0.034889 -0.011265 (g-gl).g = 0.126E+00 g.g = 0.102E+00 gl.gl = 0.138E+00 g(Force) = 0.991E-01 g(Stress)= 0.262E-02 ortho = 0.497E-03 gamma = 0.91720 trial = 0.34149 opt step = 0.50433 (harmonic = 0.50433) maximal distance =0.03673946 next E = -689.382866 (d E = -0.02576) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2538666E-02 (-0.2222579E+00) number of electron 559.9999977 magnetization augmentation part 35.0924372 magnetization free energy = -0.676964544621E+03 energy without entropy= -0.676964544621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4202054E-02 (-0.4543741E-02) number of electron 559.9999977 magnetization augmentation part 35.0944532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0648 1.0648 free energy = -0.676968746675E+03 energy without entropy= -0.676968746675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.2516984E-03 (-0.8494005E-04) number of electron 559.9999977 magnetization augmentation part 35.0960480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5671 1.0467 2.0875 free energy = -0.676968494976E+03 energy without entropy= -0.676968494976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1489928E-04 (-0.5445590E-04) number of electron 559.9999977 magnetization augmentation part 35.0960480 magnetization free energy = -0.676968480077E+03 energy without entropy= -0.676968480077E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5090 2 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---------------------------------------- Number of pair interactions contributing to vdW energy: 2934324 Edisp (eV): -12.41457 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1136.88123 1136.88123 1136.88123 Ewald -5249.41171 -8245.34065 -7173.99646 -0.00000 0.00000 446.47422 Hartree 5956.11847 3992.26596 4372.33991 -0.00006 0.00006 327.89644 E(xc) -2508.82643 -2513.83052 -2509.76035 0.00044 0.00002 1.17948 Local -8969.33850 -4237.55129 -5457.80530 0.00366 -0.00001 -760.55682 n-local -684.53293 -694.29018 -683.47524 0.00290 -0.00202 -2.62579 augment 157.04197 171.12681 155.20596 -0.00010 -0.00040 -0.03722 Kinetic 10178.37817 10406.66930 10172.76426 0.06937 0.00010 -12.71746 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.82749 -14.87448 -13.90895 -0.00000 0.00000 0.41479 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3830459628 eV energy without entropy= -689.3830459628 energy(sigma->0) = -689.38304596 d Force = 0.2197252E-02[-0.908E-03, 0.530E-02] d Energy = 0.2733513E-02-0.536E-03 d Force =-0.3774500E+01[-0.374E+01,-0.381E+01] d Ewald =-0.3061420E+01-0.713E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1260005E-01 (-0.3350308E+00) number of electron 559.9999978 magnetization augmentation part 35.1058165 magnetization free energy = -0.676981095026E+03 energy without entropy= -0.676981095026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.6347958E-02 (-0.7604442E-02) number of electron 559.9999978 magnetization augmentation part 35.0988583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1004 1.1004 free energy = -0.676987442984E+03 energy without entropy= -0.676987442984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.7373765E-03 (-0.1723624E-03) number of electron 559.9999978 magnetization augmentation part 35.0988451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4977 1.0628 1.9326 free energy = -0.676986705608E+03 energy without entropy= -0.676986705608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1066082E-03 (-0.1085925E-03) number of electron 559.9999978 magnetization augmentation part 35.1003401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5069 2.3545 1.0830 1.0830 free energy = -0.676986599000E+03 energy without entropy= -0.676986599000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) :-0.5437469E-05 (-0.1712814E-04) number of electron 559.9999978 magnetization augmentation part 35.1003401 magnetization free energy = -0.676986604437E+03 energy without entropy= -0.676986604437E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5080 2 -35.5080 3 -35.1626 4 -35.1626 5 -35.0370 6 -35.0370 7 -35.0370 8 -35.0370 9 -39.0238 10 -39.1350 11 -38.9790 12 -38.9789 13 -39.0609 14 -39.0609 15 -39.0609 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5.88143 3.08261 1.41133 0.014207 -0.003887 0.005266 13.02485 3.08261 7.87155 -0.014207 -0.003887 -0.005266 9.45314 0.00000 4.64144 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.48507 3.99119 4.71853 0.000000 0.000000 -0.000000 14.42120 3.99119 4.56435 0.000000 0.000000 -0.000000 19.66621 3.99052 2.09058 -0.038788 0.011249 -0.017113 19.11233 3.99052 6.88393 0.038788 0.011249 0.017113 9.17620 3.99187 7.03811 0.038788 -0.011249 0.017113 9.73008 3.99187 2.24476 -0.038788 -0.011249 -0.017113 21.29820 5.24205 4.63952 0.083575 0.064963 -0.056754 17.48034 5.24205 4.33499 -0.083575 0.064963 0.056754 7.54421 2.74034 4.48917 -0.083575 -0.064963 0.056754 11.36207 2.74034 4.79371 0.083575 -0.064963 -0.056754 16.99283 2.73138 9.21029 -0.046867 0.044035 0.129868 21.78571 2.73138 -0.23578 0.046867 0.044035 -0.129868 11.84958 5.25101 -0.08160 0.046867 -0.044035 -0.129868 7.05670 5.25101 9.36447 -0.046867 -0.044035 0.129868 3.90711 0.00000 2.46171 0.081763 -0.000000 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25.77435 6.06191 3.30300 0.013539 0.013938 0.013690 13.00419 6.06191 5.67151 -0.013539 0.013938 -0.013690 21.25137 5.74677 0.93856 0.003532 0.008632 -0.030150 17.52717 5.74677 8.03595 -0.003532 0.008632 0.030150 7.59104 2.23562 8.19014 -0.003532 -0.008632 0.030150 11.31524 2.23562 1.09274 0.003532 -0.008632 -0.030150 20.65072 6.22708 2.27920 -0.080154 0.069006 0.018193 18.12782 6.22708 6.69531 0.080154 0.069006 -0.018193 8.19169 1.75531 6.84950 0.080154 -0.069006 -0.018193 10.71458 1.75531 2.43338 -0.080154 -0.069006 0.018193 20.38316 1.95540 5.49002 -0.049001 0.017173 0.019325 18.39538 1.95540 3.48449 0.049001 0.017173 -0.019325 8.45924 6.02699 3.63867 0.049001 -0.017173 -0.019325 10.44703 6.02699 5.64421 -0.049001 -0.017173 0.019325 19.90644 1.64059 6.95170 0.084832 -0.063241 0.041195 18.87210 1.64059 2.02281 -0.084832 -0.063241 -0.041195 8.93597 6.34180 2.17699 -0.084832 0.063241 -0.041195 9.97030 6.34180 7.10588 0.084832 0.063241 0.041195 3.69810 2.00808 3.05989 -0.004538 0.044898 0.028184 15.20818 2.00808 6.22298 0.004538 0.044898 -0.028184 25.14431 5.97430 6.06880 0.004538 -0.044898 -0.028184 13.63423 5.97430 2.90571 -0.004538 -0.044898 0.028184 22.60470 3.17734 2.40481 0.001324 0.045491 -0.008804 16.17384 3.17734 6.56970 -0.001324 0.045491 0.008804 6.23771 4.80505 6.72388 -0.001324 -0.045491 0.008804 12.66857 4.80505 2.55899 0.001324 -0.045491 -0.008804 13.16690 0.00000 7.64348 0.006013 0.000000 -0.040752 5.73938 0.00000 1.63940 -0.006013 0.000000 0.040752 12.22122 0.00000 8.92557 -0.088126 0.000000 -0.035998 6.68505 0.00000 0.35731 0.088126 0.000000 0.035998 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3995648120 eV energy without entropy= -689.3995648120 energy(sigma->0) = -689.39956481 d Force = 0.1506251E-01[ 0.984E-02, 0.203E-01] d Energy = 0.1651885E-01-0.146E-02 d Force =-0.9111882E+01[-0.910E+01,-0.913E+01] d Ewald =-0.9577302E+01 0.465E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016519 1 .order -0.016092 -0.021834 -0.010350 (g-gl).g = 0.501E-01 g.g = 0.608E-01 gl.gl = 0.102E+00 g(Force) = 0.570E-01 g(Stress)= 0.384E-02 ortho =-0.497E-02 gamma = 0.49237 trial = 0.37406 opt step = 0.62016 (harmonic = 0.71114) maximal distance =0.02450919 next E = -689.403091 (d E = -0.02004) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2909348E-02 (-0.1447548E+00) number of electron 559.9999979 magnetization augmentation part 35.1063604 magnetization free energy = -0.676989508348E+03 energy without entropy= -0.676989508348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2770401E-02 (-0.3305260E-02) number of electron 559.9999979 magnetization augmentation part 35.1019395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1037 1.1037 free energy = -0.676992278749E+03 energy without entropy= -0.676992278749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.3214922E-03 (-0.7409371E-04) number of electron 559.9999979 magnetization augmentation part 35.1021785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5082 1.0604 1.9560 free energy = -0.676991957257E+03 energy without entropy= -0.676991957257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.5206966E-04 (-0.4665084E-04) number of electron 559.9999979 magnetization augmentation part 35.1021785 magnetization free energy = -0.676991905187E+03 energy without entropy= -0.676991905187E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5071 2 -35.5071 3 -35.1593 4 -35.1593 5 -35.0356 6 -35.0356 7 -35.0356 8 -35.0356 9 -39.0304 10 -39.1302 11 -38.9743 12 -38.9743 13 -39.0670 14 -39.0670 15 -39.0670 16 -39.0670 17 -95.1102 18 -95.1102 19 -95.1102 20 -95.1102 21 -94.8670 22 -94.8670 23 -94.8670 24 -94.8670 25 -93.8719 26 -93.8719 27 -93.3746 28 -93.3746 29 -93.1937 30 -93.1937 31 -93.1937 32 -93.1937 33 -74.4096 34 -74.4096 35 -74.4096 36 -74.4096 37 -74.6177 38 -74.6177 39 -74.6177 40 -74.6177 41 -74.6322 42 -74.6322 43 -74.6322 44 -74.6322 45 -74.7823 46 -74.7822 47 -74.7823 48 -74.7822 49 -74.6188 50 -74.6189 51 -74.6188 52 -74.6189 53 -74.5493 54 -74.5493 55 -74.5493 56 -74.5493 57 -74.6561 58 -74.6561 59 -74.6561 60 -74.6561 61 -74.1766 62 -74.1765 63 -74.1766 64 -74.1765 65 -75.0903 66 -75.0903 67 -74.7997 68 -74.7997 69 -75.0619 70 -75.0619 71 -75.0619 72 -75.0619 73 -74.8663 74 -74.8663 75 -74.8663 76 -74.8663 77 -75.2307 78 -75.2307 79 -75.2307 80 -75.2307 81 -75.0799 82 -75.0798 83 -75.0799 84 -75.0798 85 -74.9382 86 -74.9382 87 -38.5429 88 -38.5429 89 -38.9907 90 -38.9907 91 -37.9664 92 -37.9664 93 -38.8736 94 -38.8736 95 -38.1876 96 -38.1876 97 -38.1876 98 -38.1876 99 -38.5838 100 -38.5839 101 -38.5838 102 -38.5839 103 -38.3095 104 -38.3095 105 -38.3095 106 -38.3095 107 -38.4951 108 -38.4951 109 -38.4951 110 -38.4951 111 -38.9198 112 -38.9199 113 -38.9198 114 -38.9199 115 -38.7161 116 -38.7161 117 -38.7161 118 -38.7161 119 -38.5615 120 -38.5615 121 -38.5615 122 -38.5615 123 -38.4517 124 -38.4517 125 -38.4517 126 -38.4517 127 -38.4695 128 -38.4695 129 -38.5946 130 -38.5946 E-fermi : -0.1984 XC(G=0): -8.5595 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----------------------------------------------------------------------------------------------- -.684E-10 -.103E-09 -.434E-10 -.309E-12 0.405E-14 0.270E-12 -.355E-14 0.133E-14 -.355E-14 -.195E-11 0.444E-12 -.408E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42987 0.00000 3.85611 -0.007605 -0.000000 -0.018502 5.48048 0.00000 5.42262 0.007605 -0.000000 0.018502 2.84089 0.00000 8.76941 0.060799 -0.000000 -0.002716 16.06946 0.00000 0.50932 -0.060799 -0.000000 0.002716 22.96744 4.89954 7.71265 -0.013216 0.001738 -0.005809 15.82075 4.89954 1.25523 0.013216 0.001738 0.005809 5.88183 3.08291 1.41066 0.013216 -0.001738 0.005809 13.02852 3.08291 7.86808 -0.013216 -0.001738 -0.005809 9.45518 0.00000 4.63937 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.48572 3.99122 4.71708 0.000000 -0.000000 0.000000 14.42464 3.99122 4.56165 0.000000 -0.000000 0.000000 19.67130 3.99012 2.08762 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-0.043316 0.003386 12.67135 4.80411 2.55593 0.010625 -0.043316 -0.003386 13.17010 0.00000 7.64037 -0.048935 -0.000000 -0.024833 5.74025 0.00000 1.63837 0.048935 -0.000000 0.024833 12.22405 0.00000 8.92303 -0.088325 -0.000000 -0.024502 6.68630 0.00000 0.35570 0.088325 -0.000000 0.024502 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4037417006 eV energy without entropy= -689.4037417006 energy(sigma->0) = -689.40374170 d Force = 0.3823181E-02[ 0.117E-02, 0.647E-02] d Energy = 0.4176889E-02-0.354E-03 d Force =-0.5980088E+01[-0.597E+01,-0.599E+01] d Ewald =-0.6289245E+01 0.309E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2020969E-01 (-0.2403360E+00) number of electron 559.9999978 magnetization augmentation part 35.1180017 magnetization free energy = -0.677012166949E+03 energy without entropy= -0.677012166949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3634356E-02 (-0.5453070E-02) number of electron 559.9999978 magnetization augmentation part 35.1040131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0449 1.0449 free energy = -0.677015801305E+03 energy without entropy= -0.677015801305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4018057E-03 (-0.1535343E-03) number of electron 559.9999978 magnetization augmentation part 35.1016455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3128 1.0400 1.5855 free energy = -0.677015399499E+03 energy without entropy= -0.677015399499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5642950E-04 (-0.7541202E-04) number of electron 559.9999978 magnetization augmentation part 35.1016455 magnetization free energy = -0.677015343069E+03 energy without entropy= -0.677015343069E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5134 2 -35.5134 3 -35.1625 4 -35.1625 5 -35.0388 6 -35.0388 7 -35.0388 8 -35.0388 9 -39.0386 10 -39.1394 11 -38.9859 12 -38.9859 13 -39.0635 14 -39.0635 15 -39.0635 16 -39.0635 17 -95.1135 18 -95.1135 19 -95.1135 20 -95.1135 21 -94.8712 22 -94.8713 23 -94.8712 24 -94.8713 25 -93.8701 26 -93.8701 27 -93.3733 28 -93.3733 29 -93.1930 30 -93.1930 31 -93.1930 32 -93.1930 33 -74.4171 34 -74.4171 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-.125E+02 0.125E-05 0.794E+02 0.128E+02 0.112E-11 -.875E+02 -.222E+00 0.424E-21 0.812E+01 0.186E-02 0.108E-06 -.108E-02 ----------------------------------------------------------------------------------------------- -.122E-09 -.552E-10 0.199E-09 -.622E-12 0.174E-12 -.455E-12 -.444E-13 -.711E-14 -.711E-14 0.909E-11 -.931E-11 -.840E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43526 0.00000 3.85469 -0.008157 0.000000 -0.021168 5.48107 0.00000 5.42011 0.008157 0.000000 0.021168 2.84136 0.00000 8.76798 0.060404 0.000000 0.001027 16.07498 0.00000 0.50682 -0.060404 -0.000000 -0.001027 22.97640 4.89983 7.70776 -0.016095 0.002850 -0.006328 15.82562 4.89983 1.25313 0.016095 0.002850 0.006328 5.88278 3.08362 1.41008 0.016095 -0.002850 0.006328 13.03355 3.08362 7.86472 -0.016095 -0.002850 -0.006328 9.45817 0.00000 4.63740 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.48674 3.99172 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6.18922 8.02651 -0.007362 0.004603 0.001382 5.43965 1.79422 8.18346 -0.007362 -0.004603 0.001382 13.47668 1.79422 1.09133 0.007362 -0.004603 -0.001382 20.39538 3.84684 8.46236 -0.054647 0.074883 -0.073236 18.40665 3.84684 0.49853 0.054647 0.074883 0.073236 8.46380 4.13660 0.65548 0.054647 -0.074883 0.073236 10.45253 4.13660 8.61932 -0.054647 -0.074883 -0.073236 20.92638 4.13680 3.73022 -0.027618 0.014601 -0.014714 17.87565 4.13680 5.23067 0.027618 0.014601 0.014714 7.93280 3.84665 5.38762 0.027618 -0.014601 0.014714 10.98353 3.84665 3.88718 -0.027618 -0.014601 -0.014714 20.71746 5.04853 5.96783 -0.030582 -0.013740 -0.005765 18.08456 5.04853 2.99306 0.030582 -0.013740 0.005765 8.14172 2.93492 3.15002 0.030582 0.013740 0.005765 10.77462 2.93492 6.12478 -0.030582 0.013740 -0.005765 20.86891 6.55522 4.04036 -0.056767 0.039778 -0.022974 17.93311 6.55522 4.92053 0.056767 0.039778 0.022974 7.99027 1.42823 5.07748 0.056767 -0.039778 0.022974 10.92606 1.42823 4.19732 -0.056767 -0.039778 -0.022974 20.30058 1.44034 8.76059 -0.009395 0.013760 0.038273 18.50144 1.44034 0.20030 0.009395 0.013760 -0.038273 8.55860 6.54310 0.35726 0.009395 -0.013760 -0.038273 10.35774 6.54310 8.91754 -0.009395 -0.013760 0.038273 21.25444 2.95356 1.12239 0.010534 -0.058779 0.059441 17.54758 2.95356 7.83850 -0.010534 -0.058779 -0.059441 7.60474 5.02989 7.99545 -0.010534 0.058779 -0.059441 11.31160 5.02989 1.27935 0.010534 0.058779 0.059441 22.79751 5.32914 4.75190 -0.027596 -0.021936 -0.016263 16.00451 5.32914 4.20899 0.027596 -0.021936 0.016263 6.06167 2.65430 4.36594 0.027596 0.021936 0.016263 12.85467 2.65430 4.90885 -0.027596 0.021936 -0.016263 3.38327 2.65384 0.09611 0.017332 -0.003052 0.026009 15.53306 2.65384 9.17869 -0.017332 -0.003052 -0.026009 25.47590 5.32960 9.02173 -0.017332 0.003052 -0.026009 13.32612 5.32960 -0.06084 0.017332 0.003052 0.026009 0.83856 0.00000 1.91198 0.064098 0.000000 -0.048662 18.07778 0.00000 7.36282 -0.064098 0.000000 0.048662 9.97847 0.00000 6.58095 0.073433 0.000000 -0.007251 8.93786 0.00000 2.69385 -0.073433 0.000000 0.007251 3.60612 2.71181 6.06986 0.047951 0.045800 0.085134 15.31021 2.71181 3.20494 -0.047951 0.045800 -0.085134 25.25306 5.27164 3.04799 -0.047951 -0.045800 -0.085134 13.54897 5.27164 5.91290 0.047951 -0.045800 0.085134 20.40824 5.81765 1.41149 -0.000589 -0.056922 -0.051075 18.39378 5.81765 7.54940 0.000589 -0.056922 0.051075 8.45094 2.16579 7.70636 0.000589 0.056922 0.051075 10.46540 2.16579 1.56844 -0.000589 0.056922 -0.051075 19.66982 2.11385 6.12101 0.101677 0.060465 0.013031 19.13220 2.11385 2.83988 -0.101677 0.060465 -0.013031 9.18936 5.86959 2.99684 -0.101677 -0.060465 -0.013031 9.72697 5.86959 6.27796 0.101677 -0.060465 0.013031 3.58702 2.98758 3.16354 -0.000672 -0.084450 -0.022538 15.32931 2.98758 6.11126 0.000672 -0.084450 0.022538 25.27216 4.99586 5.95430 0.000672 0.084450 0.022538 13.52987 4.99586 3.00659 -0.000672 0.084450 -0.022538 12.22794 0.00000 7.93897 0.069812 0.000000 -0.044805 6.68840 0.00000 1.33583 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8.19098 -0.044295 -0.001685 0.033524 11.32122 2.23404 1.08382 0.044295 -0.001685 -0.033524 20.66787 6.23136 2.27022 -0.060163 0.068996 0.046339 18.13416 6.23136 6.69067 0.060163 0.068996 -0.046339 8.19131 1.75208 6.84763 0.060163 -0.068996 -0.046339 10.72502 1.75208 2.42717 -0.060163 -0.068996 0.046339 20.38921 1.96358 5.47619 -0.046219 0.017432 0.031843 18.41282 1.96358 3.48470 0.046219 0.017432 -0.031843 8.46997 6.01986 3.64165 0.046219 -0.017432 -0.031843 10.44636 6.01986 5.63315 -0.046219 -0.017432 0.031843 19.94056 1.64737 6.94937 0.063302 -0.040377 -0.000436 18.86146 1.64737 2.01152 -0.063302 -0.040377 0.000436 8.91862 6.33607 2.16848 -0.063302 0.040377 0.000436 9.99772 6.33607 7.10632 0.063302 0.040377 -0.000436 3.69933 2.00871 3.05587 -0.017520 0.078746 0.026720 15.21701 2.00871 6.21893 0.017520 0.078746 -0.026720 25.15985 5.97473 6.06198 0.017520 -0.078746 -0.026720 13.64217 5.97473 2.89891 -0.017520 -0.078746 0.026720 22.61838 3.18045 2.39550 0.021555 0.029333 -0.001235 16.18364 3.18045 6.56540 -0.021555 0.029333 0.001235 6.24080 4.80299 6.72235 -0.021555 -0.029333 0.001235 12.67554 4.80299 2.55245 0.021555 -0.029333 -0.001235 13.17412 0.00000 7.63719 -0.056803 0.000000 -0.015618 5.74221 0.00000 1.63761 0.056803 -0.000000 0.015618 12.22709 0.00000 8.92073 -0.078305 0.000000 -0.027537 6.68924 0.00000 0.35407 0.078305 0.000000 0.027537 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4220154928 eV energy without entropy= -689.4220154928 energy(sigma->0) = -689.42201549 d Force = 0.1748680E-01[ 0.138E-01, 0.212E-01] d Energy = 0.1827379E-01-0.787E-03 d Force =-0.4732266E+01[-0.471E+01,-0.475E+01] d Ewald =-0.7198319E+01 0.247E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018274 1 .order -0.017749 -0.021446 -0.014051 (g-gl).g = 0.731E-01 g.g = 0.801E-01 gl.gl = 0.608E-01 g(Force) = 0.788E-01 g(Stress)= 0.131E-02 ortho = 0.443E-02 gamma = 1.20159 trial = 0.25093 opt step = 0.50709 (harmonic = 0.72774) maximal distance =0.02627005 next E = -689.429747 (d E = -0.02601) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1319190E-01 (-0.2500861E+00) number of electron 559.9999975 magnetization augmentation part 35.1185580 magnetization free energy = -0.677028591404E+03 energy without entropy= -0.677028591404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3800493E-02 (-0.5687427E-02) number of electron 559.9999975 magnetization augmentation part 35.1046681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0510 1.0510 free energy = -0.677032391897E+03 energy without entropy= -0.677032391897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4315388E-03 (-0.1594094E-03) number of electron 559.9999975 magnetization augmentation part 35.1024473 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3254 1.0254 1.6255 free energy = -0.677031960358E+03 energy without entropy= -0.677031960358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5364369E-04 (-0.8308067E-04) number of electron 559.9999975 magnetization augmentation part 35.1024473 magnetization free energy = -0.677031906714E+03 energy without entropy= -0.677031906714E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1669 4 -35.1669 5 -35.0425 6 -35.0425 7 -35.0425 8 -35.0425 9 -39.0467 10 -39.1507 11 -39.0000 12 -39.0000 13 -39.0571 14 -39.0571 15 -39.0571 16 -39.0571 17 -95.1157 18 -95.1157 19 -95.1157 20 -95.1157 21 -94.8741 22 -94.8741 23 -94.8741 24 -94.8741 25 -93.8698 26 -93.8698 27 -93.3728 28 -93.3728 29 -93.1931 30 -93.1931 31 -93.1931 32 -93.1931 33 -74.4260 34 -74.4260 35 -74.4260 36 -74.4260 37 -74.6085 38 -74.6085 39 -74.6085 40 -74.6085 41 -74.6043 42 -74.6043 43 -74.6043 44 -74.6043 45 -74.7985 46 -74.7985 47 -74.7985 48 -74.7985 49 -74.6377 50 -74.6377 51 -74.6377 52 -74.6377 53 -74.5176 54 -74.5176 55 -74.5176 56 -74.5176 57 -74.6892 58 -74.6892 59 -74.6892 60 -74.6892 61 -74.1974 62 -74.1974 63 -74.1974 64 -74.1974 65 -75.1043 66 -75.1043 67 -74.8274 68 -74.8274 69 -75.0600 70 -75.0600 71 -75.0600 72 -75.0600 73 -74.8699 74 -74.8699 75 -74.8699 76 -74.8699 77 -75.2341 78 -75.2341 79 -75.2341 80 -75.2341 81 -75.0829 82 -75.0829 83 -75.0829 84 -75.0829 85 -74.9354 86 -74.9354 87 -38.5988 88 -38.5988 89 -38.9999 90 -38.9999 91 -37.9958 92 -37.9958 93 -38.9009 94 -38.9009 95 -38.2011 96 -38.2011 97 -38.2011 98 -38.2011 99 -38.5676 100 -38.5677 101 -38.5676 102 -38.5677 103 -38.3377 104 -38.3378 105 -38.3377 106 -38.3378 107 -38.4913 108 -38.4913 109 -38.4913 110 -38.4913 111 -38.9579 112 -38.9579 113 -38.9579 114 -38.9579 115 -38.6662 116 -38.6662 117 -38.6662 118 -38.6662 119 -38.5874 120 -38.5874 121 -38.5874 122 -38.5874 123 -38.4393 124 -38.4392 125 -38.4393 126 -38.4392 127 -38.4623 128 -38.4623 129 -38.5951 130 -38.5951 E-fermi : -0.2101 XC(G=0): -8.5554 alpha+bet : -7.7484 Fermi energy: -0.2101235304 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2379 2.00000 2 -28.2379 2.00000 3 -27.9004 2.00000 4 -27.9004 2.00000 5 -27.7722 2.00000 6 -27.7722 2.00000 7 -27.7648 2.00000 8 -27.7647 2.00000 9 -23.5493 2.00000 10 -23.5402 2.00000 11 -23.4887 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5.24544 4.32711 0.009441 -0.035942 -0.068643 7.54875 2.73902 4.48563 0.009441 0.035942 -0.068643 11.37369 2.73902 4.78515 -0.009441 0.035942 0.068643 17.00557 2.73741 9.20542 0.004245 0.024036 -0.044065 21.81058 2.73741 -0.25167 -0.004245 0.024036 0.044065 11.86372 5.24705 -0.09315 -0.004245 -0.024036 0.044065 7.05872 5.24705 9.36393 0.004245 -0.024036 -0.044065 3.91505 0.00000 2.45769 0.068590 -0.000000 0.027169 15.00739 0.00000 6.81309 -0.068590 -0.000000 -0.027169 2.17596 0.00000 5.64000 -0.010565 -0.000000 0.024166 16.74649 0.00000 3.63078 0.010565 -0.000000 -0.024166 23.43015 6.18934 0.93083 0.002905 0.009020 -0.006127 15.38600 6.18934 8.02292 -0.002905 0.009020 0.006127 5.43915 1.79512 8.18144 -0.002905 -0.009020 0.006127 13.48329 1.79512 1.08935 0.002905 -0.009020 -0.006127 20.40223 3.85004 8.45653 -0.030490 0.061177 -0.055668 18.41392 3.85004 0.49723 0.030490 0.061177 0.055668 8.46706 4.13442 0.65574 0.030490 -0.061177 0.055668 10.45538 4.13442 8.61504 -0.030490 -0.061177 -0.055668 20.93448 4.13774 3.72681 -0.016166 0.014144 -0.037621 17.88167 4.13774 5.22695 0.016166 0.014144 0.037621 7.93482 3.84672 5.38546 0.016166 -0.014144 0.037621 10.98762 3.84672 3.88532 -0.016166 -0.014144 -0.037621 20.72337 5.04777 5.96303 0.016709 0.020872 -0.050412 18.09278 5.04777 2.99073 -0.016709 0.020872 0.050412 8.14593 2.93669 3.14924 -0.016709 -0.020872 0.050412 10.77652 2.93669 6.12154 0.016709 -0.020872 -0.050412 20.87568 6.55636 4.03605 -0.022830 0.036297 -0.016997 17.94047 6.55636 4.91770 0.022830 0.036297 0.016997 7.99362 1.42810 5.07622 0.022830 -0.036297 0.016997 10.92882 1.42810 4.19457 -0.022830 -0.036297 -0.016997 20.30748 1.44321 8.75433 -0.019218 -0.019041 0.010257 18.50867 1.44321 0.19943 0.019218 -0.019041 -0.010257 8.56181 6.54125 0.35794 0.019218 0.019041 -0.010257 10.36063 6.54125 8.91284 -0.019218 0.019041 0.010257 21.26307 2.95400 1.11779 0.033390 -0.055348 -0.002516 17.55307 2.95400 7.83596 -0.033390 -0.055348 0.002516 7.60622 5.03046 7.99448 -0.033390 0.055348 0.002516 11.31622 5.03046 1.27631 0.033390 0.055348 -0.002516 22.80587 5.32869 4.74888 -0.014776 0.002998 -0.021493 16.01028 5.32869 4.20488 0.014776 0.002998 0.021493 6.06343 2.65577 4.36339 0.014776 -0.002998 0.021493 12.85901 2.65577 4.90739 -0.014776 -0.002998 -0.021493 3.38413 2.65464 0.09490 0.043909 0.007829 0.008666 15.53831 2.65464 9.17588 -0.043909 0.007829 -0.008666 25.48517 5.32982 9.01737 -0.043909 -0.007829 -0.008666 13.33098 5.32982 -0.06361 0.043909 -0.007829 0.008666 0.84013 0.00000 1.90739 -0.030726 -0.000000 -0.035113 18.08232 0.00000 7.36339 0.030726 -0.000000 0.035113 9.98083 0.00000 6.57781 0.069970 -0.000000 0.029233 8.94161 0.00000 2.69297 -0.069970 -0.000000 -0.029233 3.60639 2.71076 6.06915 0.027969 0.055220 0.041910 15.31605 2.71076 3.20163 -0.027969 0.055220 -0.041910 25.26291 5.27370 3.04312 -0.027969 -0.055220 -0.041910 13.55324 5.27370 5.91064 0.027969 -0.055220 0.041910 20.41872 5.81736 1.40801 -0.044828 -0.038345 -0.025969 18.39742 5.81736 7.54574 0.044828 -0.038345 0.025969 8.45057 2.16710 7.70426 0.044828 0.038345 0.025969 10.47187 2.16710 1.56653 -0.044828 0.038345 -0.025969 19.68034 2.11649 6.12053 0.083798 0.017549 0.099936 19.13581 2.11649 2.83323 -0.083798 0.017549 -0.099936 9.18895 5.86797 2.99174 -0.083798 -0.017549 -0.099936 9.73349 5.86797 6.27904 0.083798 -0.017549 0.099936 3.58756 2.98772 3.16104 -0.004636 -0.030050 -0.008876 15.33488 2.98772 6.10974 0.004636 -0.030050 0.008876 25.28173 4.99674 5.95123 0.004636 0.030050 0.008876 13.53442 4.99674 3.00253 -0.004636 0.030050 -0.008876 12.23203 0.00000 7.93660 0.059074 -0.000000 -0.050040 6.69041 0.00000 1.33418 -0.059074 -0.000000 0.050040 1.82315 0.00000 1.98541 -0.015302 -0.000000 0.045797 17.09929 0.00000 7.28538 0.015302 -0.000000 -0.045797 0.51113 0.00000 2.82219 -0.054664 -0.000000 -0.004681 18.41131 0.00000 6.44860 0.054664 -0.000000 0.004681 10.88305 0.00000 7.00535 -0.017016 -0.000000 0.038074 8.03939 0.00000 2.26543 0.017016 -0.000000 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-0.004891 0.011592 0.002813 18.42356 1.96843 3.48467 0.004891 0.011592 -0.002813 8.47671 6.01603 3.64318 0.004891 -0.011592 -0.002813 10.44573 6.01603 5.62760 -0.004891 -0.011592 0.002813 19.96073 1.65084 6.94881 0.034942 -0.000227 -0.067704 18.85542 1.65084 2.00495 -0.034942 -0.000227 0.067704 8.90857 6.33362 2.16346 -0.034942 0.000227 0.067704 10.01387 6.33362 7.10732 0.034942 0.000227 -0.067704 3.70004 2.00980 3.05397 -0.021895 0.043549 0.017991 15.22240 2.00980 6.21681 0.021895 0.043549 -0.017991 25.16926 5.97466 6.05830 0.021895 -0.043549 -0.017991 13.64689 5.97466 2.89546 -0.021895 -0.043549 0.017991 22.62667 3.18261 2.39039 0.032112 0.014870 0.000476 16.18948 3.18261 6.56337 -0.032112 0.014870 -0.000476 6.24263 4.80185 6.72188 -0.032112 -0.014870 -0.000476 12.67981 4.80185 2.54890 0.032112 -0.014870 0.000476 13.17822 0.00000 7.63394 -0.065226 -0.000000 -0.006239 5.74422 0.00000 1.63684 0.065226 -0.000000 0.006239 12.23020 0.00000 8.91837 -0.067998 -0.000000 -0.030563 6.69224 0.00000 0.35242 0.067998 -0.000000 0.030563 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4331853728 eV energy without entropy= -689.4331853728 energy(sigma->0) = -689.43318537 d Force = 0.1022853E-01[ 0.642E-02, 0.140E-01] d Energy = 0.1116988E-01-0.941E-03 d Force =-0.4789010E+01[-0.477E+01,-0.481E+01] d Ewald =-0.7304853E+01 0.252E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2474297E-02 (-0.9986011E+00) number of electron 559.9999962 magnetization augmentation part 35.1339598 magnetization free energy = -0.677029486061E+03 energy without entropy= -0.677029486061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1511846E-01 (-0.2248417E-01) number of electron 559.9999962 magnetization augmentation part 35.1061839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0468 1.0468 free energy = -0.677044604517E+03 energy without entropy= -0.677044604517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1714267E-02 (-0.6316292E-03) number of electron 559.9999962 magnetization augmentation part 35.1008421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 1.0391 1.6029 free energy = -0.677042890250E+03 energy without entropy= -0.677042890250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2288831E-03 (-0.3203443E-03) number of electron 559.9999962 magnetization augmentation part 35.1040503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 2.0965 1.0477 1.0477 free energy = -0.677042661367E+03 energy without entropy= -0.677042661367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1870072E-04 (-0.5370157E-04) number of electron 559.9999962 magnetization augmentation part 35.1040503 magnetization free energy = -0.677042642666E+03 energy without entropy= -0.677042642666E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5375 2 -35.5375 3 -35.1761 4 -35.1761 5 -35.0497 6 -35.0497 7 -35.0497 8 -35.0497 9 -39.0623 10 -39.1737 11 -39.0291 12 -39.0291 13 -39.0431 14 -39.0431 15 -39.0431 16 -39.0431 17 -95.1197 18 -95.1197 19 -95.1197 20 -95.1197 21 -94.8792 22 -94.8792 23 -94.8792 24 -94.8792 25 -93.8693 26 -93.8693 27 -93.3729 28 -93.3729 29 -93.1936 30 -93.1936 31 -93.1936 32 -93.1936 33 -74.4521 34 -74.4521 35 -74.4521 36 -74.4521 37 -74.5939 38 -74.5939 39 -74.5939 40 -74.5939 41 -74.5702 42 -74.5702 43 -74.5702 44 -74.5702 45 -74.8170 46 -74.8170 47 -74.8170 48 -74.8170 49 -74.6541 50 -74.6541 51 -74.6541 52 -74.6541 53 -74.4776 54 -74.4776 55 -74.4776 56 -74.4776 57 -74.7268 58 -74.7268 59 -74.7268 60 -74.7268 61 -74.2190 62 -74.2190 63 -74.2190 64 -74.2190 65 -75.1217 66 -75.1217 67 -74.8558 68 -74.8558 69 -75.0575 70 -75.0575 71 -75.0575 72 -75.0575 73 -74.8695 74 -74.8695 75 -74.8695 76 -74.8695 77 -75.2315 78 -75.2315 79 -75.2315 80 -75.2315 81 -75.0865 82 -75.0865 83 -75.0865 84 -75.0865 85 -74.9305 86 -74.9305 87 -38.6538 88 -38.6538 89 -39.0045 90 -39.0045 91 -38.0250 92 -38.0250 93 -38.9275 94 -38.9275 95 -38.2155 96 -38.2155 97 -38.2155 98 -38.2155 99 -38.5525 100 -38.5526 101 -38.5525 102 -38.5526 103 -38.3632 104 -38.3632 105 -38.3632 106 -38.3632 107 -38.4836 108 -38.4836 109 -38.4836 110 -38.4836 111 -38.9900 112 -38.9900 113 -38.9900 114 -38.9900 115 -38.6092 116 -38.6092 117 -38.6092 118 -38.6092 119 -38.6144 120 -38.6144 121 -38.6144 122 -38.6144 123 -38.4260 124 -38.4260 125 -38.4260 126 -38.4260 127 -38.4551 128 -38.4551 129 -38.5940 130 -38.5940 E-fermi : -0.2217 XC(G=0): -8.5512 alpha+bet : -7.7420 Fermi energy: -0.2216723020 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2540 2.00000 2 -28.2540 2.00000 3 -27.9095 2.00000 4 -27.9094 2.00000 5 -27.7796 2.00000 6 -27.7796 2.00000 7 -27.7721 2.00000 8 -27.7720 2.00000 9 -23.5432 2.00000 10 -23.5340 2.00000 11 -23.4834 2.00000 12 -23.4802 2.00000 13 -23.2973 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4327811068 eV energy without entropy= -689.4327811068 energy(sigma->0) = -689.43278111 d Force =-0.1647687E-02[-0.161E-01, 0.128E-01] d Energy =-0.4042660E-03-0.124E-02 d Force =-0.9447936E+01[-0.936E+01,-0.953E+01] d Ewald =-0.1447499E+02 0.503E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5556771E-02 (-0.2833022E+00) number of electron 559.9999970 magnetization augmentation part 35.0912662 magnetization free energy = -0.677037104596E+03 energy without entropy= -0.677037104596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4129105E-02 (-0.6465692E-02) number of electron 559.9999970 magnetization augmentation part 35.1070768 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0369 1.0369 free energy = -0.677041233700E+03 energy without entropy= -0.677041233700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.5024134E-03 (-0.1832979E-03) number of electron 559.9999970 magnetization augmentation part 35.1090297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3034 1.0657 1.5411 free energy = -0.677040731287E+03 energy without entropy= -0.677040731287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8054991E-04 (-0.9481751E-04) number of electron 559.9999970 magnetization augmentation part 35.1090297 magnetization free energy = -0.677040650737E+03 energy without entropy= -0.677040650737E+03 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0.00000 0.35087 0.057918 0.000000 0.031838 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4367765164 eV energy without entropy= -689.4367765164 energy(sigma->0) = -689.43677652 d Force = 0.3902196E-02[-0.777E-03, 0.858E-02] d Energy = 0.3995410E-02-0.932E-04 d Force = 0.5010059E+01[ 0.503E+01, 0.499E+01] d Ewald = 0.7685009E+01-0.267E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1273955E-01 (-0.4548248E+00) number of electron 559.9999962 magnetization augmentation part 35.1255562 magnetization free energy = -0.677053470841E+03 energy without entropy= -0.677053470841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.7231271E-02 (-0.1046279E-01) number of electron 559.9999962 magnetization augmentation part 35.1033091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0871 1.0871 free energy = -0.677060702112E+03 energy without entropy= -0.677060702112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1092244E-02 (-0.2831701E-03) number of electron 559.9999962 magnetization augmentation part 35.0976444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4293 1.0665 1.7922 free energy = -0.677059609868E+03 energy without entropy= -0.677059609868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2080240E-03 (-0.1453825E-03) number of electron 559.9999962 magnetization augmentation part 35.1007415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4157 2.1847 1.0312 1.0312 free energy = -0.677059401844E+03 energy without entropy= -0.677059401844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) :-0.2883651E-05 (-0.2248361E-04) number of electron 559.9999962 magnetization augmentation part 35.1007415 magnetization free energy = -0.677059404728E+03 energy without entropy= -0.677059404728E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2927784 Edisp (eV): -12.38746 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1134.47207 1134.47207 1134.47207 Ewald -5242.41069 -8281.04940 -7098.92460 0.00000 -0.00000 449.40866 Hartree 5978.55853 3965.35976 4415.13467 -0.00008 0.00002 321.95164 E(xc) -2508.86633 -2513.76632 -2509.55622 0.00044 0.00002 1.18434 Local -8999.73879 -4173.27574 -5568.88610 0.00364 0.00003 -755.10263 n-local -684.81255 -694.69558 -683.60402 0.00322 -0.00174 -2.30424 augment 157.18675 171.19276 155.19199 -0.00045 -0.00030 -0.22860 Kinetic 10179.33155 10406.31592 10170.52706 0.06780 -0.00007 -14.92850 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.92389 -15.04795 -13.73596 -0.00000 0.00000 0.49147 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0.013818 20.00526 1.65875 6.94710 0.037441 -0.013003 -0.033544 18.84534 1.65875 1.99537 -0.037441 -0.013003 0.033544 8.88908 6.32851 2.15616 -0.037441 0.013003 0.033544 10.04901 6.32851 7.10789 0.037441 0.013003 -0.033544 3.70177 2.01239 3.05050 -0.027787 -0.023364 0.000854 15.23632 2.01239 6.21355 0.027787 -0.023364 -0.000854 25.19257 5.97487 6.05276 0.027787 0.023364 -0.000854 13.65802 5.97487 2.88971 -0.027787 0.023364 0.000854 22.64729 3.18734 2.38195 0.042196 -0.006081 0.001362 16.20330 3.18734 6.56052 -0.042196 -0.006081 -0.001362 6.24705 4.79992 6.72131 -0.042196 0.006081 -0.001362 12.69104 4.79992 2.54274 0.042196 0.006081 0.001362 13.18770 0.00000 7.62835 -0.002853 -0.000000 -0.008974 5.75039 0.00000 1.63571 0.002853 -0.000000 0.008974 12.23787 0.00000 8.91389 -0.040980 -0.000000 -0.055011 6.70022 0.00000 0.35016 0.040980 -0.000000 0.055011 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4468614841 eV energy without entropy= -689.4468614841 energy(sigma->0) = -689.44686148 d Force = 0.1047901E-01[ 0.322E-02, 0.177E-01] d Energy = 0.1008497E-01 0.394E-03 d Force =-0.5290570E+01[-0.529E+01,-0.529E+01] d Ewald =-0.9205151E+01 0.391E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010085 1 .order -0.010573 -0.018326 -0.002821 (g-gl).g = 0.653E-01 g.g = 0.492E-01 gl.gl = 0.801E-01 g(Force) = 0.483E-01 g(Stress)= 0.881E-03 ortho = 0.384E-02 gamma = 0.81491 trial = 0.35007 opt step = 0.43320 (harmonic = 0.41376) maximal distance =0.01847270 next E = -689.447190 (d E = -0.01041) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1957450E-02 (-0.2562954E-01) number of electron 559.9999959 magnetization augmentation part 35.1060401 magnetization free energy = -0.677061359294E+03 energy without entropy= -0.677061359294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4323787E-03 (-0.5989615E-03) number of electron 559.9999959 magnetization augmentation part 35.1011479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1324 1.1324 free energy = -0.677061791672E+03 energy without entropy= -0.677061791672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) : 0.5653784E-04 (-0.1423941E-04) number of electron 559.9999959 magnetization augmentation part 35.1011479 magnetization free energy = -0.677061735135E+03 energy without entropy= -0.677061735135E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5338 2 -35.5338 3 -35.1722 4 -35.1722 5 -35.0500 6 -35.0500 7 -35.0500 8 -35.0500 9 -39.0519 10 -39.1542 11 -39.0265 12 -39.0265 13 -39.0565 14 -39.0565 15 -39.0565 16 -39.0565 17 -95.1247 18 -95.1247 19 -95.1247 20 -95.1247 21 -94.8791 22 -94.8791 23 -94.8791 24 -94.8791 25 -93.8691 26 -93.8691 27 -93.3806 28 -93.3806 29 -93.1982 30 -93.1982 31 -93.1982 32 -93.1982 33 -74.4381 34 -74.4381 35 -74.4381 36 -74.4381 37 -74.6057 38 -74.6057 39 -74.6057 40 -74.6057 41 -74.6239 42 -74.6239 43 -74.6239 44 -74.6239 45 -74.7913 46 -74.7913 47 -74.7913 48 -74.7913 49 -74.6288 50 -74.6288 51 -74.6288 52 -74.6288 53 -74.5235 54 -74.5235 55 -74.5235 56 -74.5235 57 -74.7071 58 -74.7071 59 -74.7071 60 -74.7071 61 -74.2005 62 -74.2005 63 -74.2005 64 -74.2005 65 -75.1190 66 -75.1190 67 -74.8575 68 -74.8575 69 -75.0549 70 -75.0549 71 -75.0549 72 -75.0549 73 -74.8689 74 -74.8689 75 -74.8689 76 -74.8689 77 -75.2441 78 -75.2441 79 -75.2441 80 -75.2441 81 -75.0912 82 -75.0912 83 -75.0912 84 -75.0912 85 -74.9349 86 -74.9349 87 -38.6162 88 -38.6162 89 -39.0075 90 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8.0505 0.00000 321 8.0915 0.00000 322 8.1198 0.00000 323 8.1240 0.00000 324 8.1912 0.00000 325 8.2559 0.00000 326 8.2711 0.00000 327 8.2925 0.00000 328 8.3418 0.00000 329 8.3994 0.00000 330 8.4337 0.00000 331 8.4733 0.00000 332 8.4889 0.00000 333 8.5097 0.00000 334 8.5226 0.00000 335 8.5282 0.00000 336 8.5655 0.00000 337 8.6150 0.00000 338 8.6258 0.00000 339 8.6951 0.00000 340 8.6998 0.00000 341 8.7396 0.00000 342 8.7448 0.00000 343 8.7755 0.00000 344 8.7915 0.00000 345 8.8305 0.00000 346 8.8763 0.00000 347 8.8769 0.00000 348 8.9168 0.00000 349 8.9451 0.00000 350 9.0202 0.00000 351 9.0367 0.00000 352 9.1016 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2498 2.00000 2 -28.2498 2.00000 3 -27.9050 2.00000 4 -27.9050 2.00000 5 -27.7795 2.00000 6 -27.7795 2.00000 7 -27.7720 2.00000 8 -27.7720 2.00000 9 -23.5496 2.00000 10 -23.5423 2.00000 11 -23.4908 2.00000 12 -23.4862 2.00000 13 -23.2837 2.00000 14 -23.2768 2.00000 15 -23.2183 2.00000 16 -23.2146 2.00000 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6.32784 7.10781 0.044303 0.025058 -0.011725 3.70202 2.01276 3.05010 -0.028241 -0.031429 -0.001147 15.23843 2.01276 6.21325 0.028241 -0.031429 0.001147 25.19602 5.97494 6.05226 0.028241 0.031429 0.001147 13.65962 5.97494 2.88911 -0.028241 0.031429 -0.001147 22.65035 3.18798 2.38108 0.042191 -0.007973 0.001368 16.20529 3.18798 6.56029 -0.042191 -0.007973 -0.001368 6.24769 4.79972 6.72128 -0.042191 0.007973 -0.001368 12.69276 4.79972 2.54207 0.042191 0.007973 0.001368 13.18903 0.00000 7.62774 0.013859 0.000000 -0.011536 5.75142 0.00000 1.63561 -0.013859 0.000000 0.011536 12.23900 0.00000 8.91335 -0.036975 0.000000 -0.059968 6.70145 0.00000 0.35000 0.036975 0.000000 0.059968 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4471171548 eV energy without entropy= -689.4471171548 energy(sigma->0) = -689.44711715 d Force = 0.3743451E-03[-0.165E-04, 0.765E-03] d Energy = 0.2556707E-03 0.119E-03 d Force =-0.1256352E+01[-0.126E+01,-0.126E+01] d Ewald =-0.2186427E+01 0.930E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.8685775E-02 (-0.1360909E+00) number of electron 559.9999951 magnetization augmentation part 35.1115436 magnetization free energy = -0.677070477448E+03 energy without entropy= -0.677070477448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2224619E-02 (-0.3023891E-02) number of electron 559.9999951 magnetization augmentation part 35.1015919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0128 1.0128 free energy = -0.677072702066E+03 energy without entropy= -0.677072702066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2176844E-03 (-0.6043530E-04) number of electron 559.9999951 magnetization augmentation part 35.1002734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4038 1.0856 1.7220 free energy = -0.677072484382E+03 energy without entropy= -0.677072484382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.4799838E-04 (-0.4138291E-04) number of electron 559.9999951 magnetization augmentation part 35.1002734 magnetization free energy = -0.677072436384E+03 energy without entropy= -0.677072436384E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 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0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2926441 Edisp (eV): -12.38104 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1133.97856 1133.97856 1133.97856 Ewald -5243.58347 -8285.47721 -7085.75974 0.00000 -0.00000 447.94475 Hartree 5981.44342 3961.53127 4422.32405 -0.00009 0.00001 320.04094 E(xc) -2508.84859 -2513.73245 -2509.50041 0.00044 0.00002 1.18325 Local -9002.03344 -4164.39021 -5587.80712 0.00366 0.00004 -751.48270 n-local -684.87092 -694.73872 -683.55498 0.00329 -0.00168 -2.29559 augment 157.24866 171.17763 155.17740 -0.00030 -0.00025 -0.24870 Kinetic 10179.90198 10405.98390 10169.82059 0.06759 -0.00017 -15.16795 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.93634 -15.06754 -13.71629 -0.00000 0.00000 0.49669 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0.011498 20.02375 1.66146 6.94792 0.051212 -0.036335 0.017741 18.84072 1.66146 1.99440 -0.051212 -0.036335 -0.017741 8.88090 6.32637 2.15524 -0.051212 0.036335 -0.017741 10.06393 6.32637 7.10877 0.051212 0.036335 0.017741 3.70204 2.01276 3.04982 -0.029964 0.022006 0.006251 15.24279 2.01276 6.21419 0.029964 0.022006 -0.006251 25.20262 5.97507 6.05334 0.029964 -0.022006 -0.006251 13.66186 5.97507 2.88898 -0.029964 -0.022006 0.006251 22.65632 3.18882 2.38088 0.014065 0.003238 -0.012393 16.20815 3.18882 6.56143 -0.014065 0.003238 0.012393 6.24833 4.79901 6.72228 -0.014065 -0.003238 0.012393 12.69650 4.79901 2.54173 0.014065 -0.003238 -0.012393 13.19179 0.00000 7.62790 -0.006268 -0.000000 -0.004816 5.75304 0.00000 1.63611 0.006268 -0.000000 0.004816 12.24056 0.00000 8.91288 -0.034542 -0.000000 -0.028858 6.70426 0.00000 0.35113 0.034542 -0.000000 0.028858 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4534807832 eV energy without entropy= -689.4534807832 energy(sigma->0) = -689.45348078 d Force = 0.6181033E-02[ 0.424E-02, 0.812E-02] d Energy = 0.6363628E-02-0.183E-03 d Force =-0.3795086E+01[-0.380E+01,-0.379E+01] d Ewald =-0.5377813E+01 0.158E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006364 1 .order -0.006103 -0.008081 -0.004125 (g-gl).g = 0.221E-01 g.g = 0.228E-01 gl.gl = 0.492E-01 g(Force) = 0.222E-01 g(Stress)= 0.569E-03 ortho =-0.169E-02 gamma = 0.44950 trial = 0.36670 opt step = 0.74914 (harmonic = 0.74914) maximal distance =0.01596038 next E = -689.455372 (d E = -0.00825) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.5229270E-02 (-0.1490097E+00) number of electron 559.9999943 magnetization augmentation part 35.1131418 magnetization free energy = -0.677077713652E+03 energy without entropy= -0.677077713652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2485836E-02 (-0.3358844E-02) number of electron 559.9999943 magnetization augmentation part 35.1024951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0207 1.0207 free energy = -0.677080199488E+03 energy without entropy= -0.677080199488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2454911E-03 (-0.6602166E-04) number of electron 559.9999943 magnetization augmentation part 35.1012205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 1.0698 1.7498 free energy = -0.677079953997E+03 energy without entropy= -0.677079953997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5138981E-04 (-0.4740721E-04) number of electron 559.9999943 magnetization augmentation part 35.1012205 magnetization free energy = -0.677079902607E+03 energy without entropy= -0.677079902607E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5408 2 -35.5408 3 -35.1739 4 -35.1739 5 -35.0498 6 -35.0498 7 -35.0498 8 -35.0498 9 -39.0913 10 -39.1430 11 -39.0350 12 -39.0350 13 -39.0555 14 -39.0555 15 -39.0555 16 -39.0555 17 -95.1274 18 -95.1274 19 -95.1274 20 -95.1274 21 -94.8709 22 -94.8709 23 -94.8709 24 -94.8709 25 -93.8836 26 -93.8836 27 -93.3714 28 -93.3714 29 -93.2084 30 -93.2084 31 -93.2084 32 -93.2084 33 -74.4329 34 -74.4329 35 -74.4329 36 -74.4329 37 -74.6145 38 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.8314996E-02 (-0.1307726E+00) number of electron 559.9999937 magnetization augmentation part 35.1093385 magnetization free energy = -0.677088268992E+03 energy without entropy= -0.677088268992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2408920E-02 (-0.2944979E-02) number of electron 559.9999937 magnetization augmentation part 35.1032787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0106 1.0106 free energy = -0.677090677912E+03 energy without entropy= -0.677090677912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2114241E-03 (-0.6086528E-04) number of electron 559.9999937 magnetization augmentation part 35.1026392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4491 1.0457 1.8526 free energy = -0.677090466488E+03 energy without entropy= -0.677090466488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3565324E-04 (-0.4278641E-04) number of electron 559.9999937 magnetization augmentation part 35.1026392 magnetization free energy = -0.677090430835E+03 energy without entropy= -0.677090430835E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1778 4 -35.1778 5 -35.0495 6 -35.0495 7 -35.0495 8 -35.0495 9 -39.0944 10 -39.1504 11 -39.0410 12 -39.0410 13 -39.0536 14 -39.0536 15 -39.0536 16 -39.0536 17 -95.1284 18 -95.1284 19 -95.1284 20 -95.1284 21 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-.169E-20 -.248E+01 0.156E-02 0.964E-07 -.316E-03 0.130E+02 -.807E-07 -.795E+02 -.133E+02 -.771E-12 0.876E+02 0.285E+00 0.000E+00 -.812E+01 -.336E-03 -.154E-06 -.182E-02 -.130E+02 0.807E-07 0.795E+02 0.133E+02 0.750E-12 -.876E+02 -.285E+00 0.000E+00 0.812E+01 0.336E-03 0.154E-06 0.182E-02 ----------------------------------------------------------------------------------------------- 0.161E-10 -.745E-10 0.316E-10 0.266E-12 0.633E-12 0.256E-12 0.000E+00 -.533E-14 0.178E-13 -.218E-10 0.786E-11 0.207E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46332 0.00000 3.85259 -0.018694 0.000000 -0.022568 5.48859 0.00000 5.41489 0.018694 0.000000 0.022568 2.85337 0.00000 8.76700 0.027068 0.000000 0.025141 16.09854 0.00000 0.50048 -0.027068 -0.000000 -0.025141 23.02418 4.90099 7.69635 -0.019212 0.002260 -0.007254 15.85393 4.90099 1.25113 0.019212 0.002260 0.007254 5.89083 3.08646 1.41113 0.019212 -0.002260 0.007254 13.06108 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6.21743 0.018808 0.031618 -0.013456 25.21362 5.97372 6.05742 0.018808 -0.031618 -0.013456 13.66448 5.97372 2.89005 -0.018808 -0.031618 0.013456 22.66548 3.19043 2.38172 0.020672 0.011211 -0.008255 16.21262 3.19043 6.56576 -0.020672 0.011211 0.008255 6.24952 4.79702 6.72576 -0.020672 -0.011211 0.008255 12.70238 4.79702 2.54172 0.020672 -0.011211 -0.008255 13.19581 0.00000 7.62989 -0.029387 0.000000 -0.002349 5.75610 0.00000 1.63759 0.029387 0.000000 0.002349 12.24236 0.00000 8.91375 -0.033737 0.000000 -0.023753 6.70955 0.00000 0.35373 0.033737 0.000000 0.023753 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4635317126 eV energy without entropy= -689.4635317126 energy(sigma->0) = -689.46353171 d Force = 0.6490965E-02[ 0.402E-02, 0.896E-02] d Energy = 0.7137436E-02-0.646E-03 d Force =-0.2477163E+01[-0.248E+01,-0.247E+01] d Ewald =-0.3461183E+01 0.984E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007137 1 .order -0.006650 -0.009146 -0.004154 (g-gl).g = 0.248E-01 g.g = 0.287E-01 gl.gl = 0.228E-01 g(Force) = 0.276E-01 g(Stress)= 0.111E-02 ortho = 0.124E-02 gamma = 1.08962 trial = 0.30448 opt step = 0.44152 (harmonic = 0.55790) maximal distance =0.01149010 next E = -689.464511 (d E = -0.00812) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2667032E-02 (-0.2662270E-01) number of electron 559.9999934 magnetization augmentation part 35.1066876 magnetization free energy = -0.677093133520E+03 energy without entropy= -0.677093133520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4951746E-03 (-0.6097419E-03) number of electron 559.9999934 magnetization augmentation part 35.1038892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0333 1.0333 free energy = -0.677093628694E+03 energy without entropy= -0.677093628694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.4535333E-04 (-0.1185358E-04) number of electron 559.9999934 magnetization augmentation part 35.1038892 magnetization free energy = -0.677093583341E+03 energy without entropy= -0.677093583341E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5419 2 -35.5419 3 -35.1803 4 -35.1803 5 -35.0499 6 -35.0499 7 -35.0499 8 -35.0499 9 -39.0941 10 -39.1545 11 -39.0434 12 -39.0434 13 -39.0531 14 -39.0531 15 -39.0531 16 -39.0531 17 -95.1293 18 -95.1293 19 -95.1293 20 -95.1293 21 -94.8702 22 -94.8702 23 -94.8702 24 -94.8702 25 -93.8784 26 -93.8784 27 -93.3763 28 -93.3763 29 -93.2073 30 -93.2073 31 -93.2073 32 -93.2073 33 -74.4319 34 -74.4319 35 -74.4319 36 -74.4319 37 -74.6267 38 -74.6267 39 -74.6267 40 -74.6267 41 -74.6154 42 -74.6154 43 -74.6154 44 -74.6154 45 -74.8036 46 -74.8036 47 -74.8036 48 -74.8036 49 -74.6307 50 -74.6307 51 -74.6307 52 -74.6307 53 -74.5033 54 -74.5033 55 -74.5033 56 -74.5033 57 -74.7058 58 -74.7058 59 -74.7058 60 -74.7058 61 -74.1965 62 -74.1965 63 -74.1965 64 -74.1965 65 -75.1321 66 -75.1321 67 -74.8502 68 -74.8502 69 -75.0588 70 -75.0588 71 -75.0588 72 -75.0588 73 -74.8918 74 -74.8918 75 -74.8918 76 -74.8918 77 -75.2409 78 -75.2409 79 -75.2409 80 -75.2409 81 -75.1012 82 -75.1011 83 -75.1012 84 -75.1011 85 -74.9507 86 -74.9507 87 -38.6352 88 -38.6352 89 -39.0182 90 -39.0182 91 -38.0108 92 -38.0108 93 -38.9251 94 -38.9251 95 -38.1930 96 -38.1930 97 -38.1930 98 -38.1930 99 -38.5467 100 -38.5467 101 -38.5467 102 -38.5467 103 -38.3534 104 -38.3534 105 -38.3534 106 -38.3534 107 -38.5005 108 -38.5005 109 -38.5005 110 -38.5005 111 -39.0084 112 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2.89060 -0.012810 -0.011944 0.013370 22.66680 3.19075 2.38218 0.036733 0.009569 0.000063 16.21330 3.19075 6.56717 -0.036733 0.009569 -0.000063 6.24977 4.79646 6.72686 -0.036733 -0.009569 -0.000063 12.70327 4.79646 2.54187 0.036733 -0.009569 0.000063 13.19632 0.00000 7.63071 -0.031961 -0.000000 -0.004779 5.75671 0.00000 1.63802 0.031961 -0.000000 0.004779 12.24244 0.00000 8.91436 -0.034889 -0.000000 -0.036898 6.71060 0.00000 0.35437 0.034889 -0.000000 0.036898 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4651471422 eV energy without entropy= -689.4651471422 energy(sigma->0) = -689.46514714 d Force = 0.1451653E-02[ 0.109E-02, 0.181E-02] d Energy = 0.1615430E-02-0.164E-03 d Force =-0.1119530E+01[-0.112E+01,-0.112E+01] d Ewald =-0.1562238E+01 0.443E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1620791E-02 (-0.1047043E+00) number of electron 559.9999930 magnetization augmentation part 35.1098378 magnetization free energy = -0.677095249485E+03 energy without entropy= -0.677095249485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1849754E-02 (-0.2294781E-02) number of electron 559.9999930 magnetization augmentation part 35.1044052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0219 1.0219 free energy = -0.677097099239E+03 energy without entropy= -0.677097099239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1621672E-03 (-0.4939656E-04) number of electron 559.9999930 magnetization augmentation part 35.1037427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 1.0547 1.8735 free energy = -0.677096937072E+03 energy without entropy= -0.677096937072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.3199267E-04 (-0.3303077E-04) number of electron 559.9999930 magnetization augmentation part 35.1037427 magnetization free energy = -0.677096905079E+03 energy without entropy= -0.677096905079E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1847 4 -35.1847 5 -35.0491 6 -35.0490 7 -35.0491 8 -35.0490 9 -39.0928 10 -39.1656 11 -39.0498 12 -39.0498 13 -39.0514 14 -39.0514 15 -39.0514 16 -39.0514 17 -95.1278 18 -95.1278 19 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5.32373 -0.06998 0.056444 0.011080 -0.014794 0.84243 0.00000 1.88885 -0.191078 0.000000 0.105324 18.11287 0.00000 7.38239 0.191078 0.000000 -0.105324 9.99972 0.00000 6.58730 -0.040715 0.000000 0.086898 8.95557 0.00000 2.68394 0.040715 0.000000 -0.086898 3.61127 2.70885 6.07095 0.016374 -0.003975 -0.009369 15.34403 2.70885 3.20029 -0.016374 -0.003975 0.009369 25.30842 5.27789 3.04122 -0.016374 0.003975 0.009369 13.57566 5.27789 5.91189 0.016374 0.003975 -0.009369 20.46392 5.81457 1.40316 -0.094567 0.025518 -0.021773 18.42015 5.81457 7.54995 0.094567 0.025518 0.021773 8.45576 2.17217 7.70902 0.094567 -0.025518 0.021773 10.49953 2.17217 1.56222 -0.094567 -0.025518 -0.021773 19.73964 2.13251 6.14308 0.015537 -0.039858 0.111227 19.14444 2.13251 2.81003 -0.015537 -0.039858 -0.111227 9.18005 5.85423 2.96910 -0.015537 0.039858 -0.111227 9.77525 5.85423 6.30214 0.015537 0.039858 0.111227 3.59422 2.99179 3.15751 -0.053406 0.048433 -0.012547 15.36108 2.99179 6.11373 0.053406 0.048433 0.012547 25.32547 4.99495 5.95466 0.053406 -0.048433 0.012547 13.55861 4.99495 2.99845 -0.053406 -0.048433 -0.012547 12.25127 0.00000 7.93333 -0.009741 0.000000 0.016888 6.70402 0.00000 1.33790 0.009741 0.000000 -0.016888 1.81750 0.00000 2.01213 0.094760 0.000000 0.025349 17.13780 0.00000 7.25911 -0.094760 0.000000 -0.025349 0.46396 0.00000 2.78586 0.010616 0.000000 -0.070698 18.49134 0.00000 6.48537 -0.010616 0.000000 0.070698 10.90099 0.00000 7.01805 0.018657 0.000000 -0.000043 8.05430 0.00000 2.25319 -0.018657 0.000000 0.000043 9.37654 0.00000 7.33382 0.052627 0.000000 -0.020460 9.57876 0.00000 1.93741 -0.052627 0.000000 0.020460 4.21994 2.40157 6.81212 -0.007566 0.008192 -0.000105 14.73535 2.40157 2.45911 0.007566 0.008192 0.000105 24.69974 5.58517 2.30005 0.007566 -0.008192 0.000105 14.18433 5.58517 6.65306 -0.007566 -0.008192 -0.000105 3.07699 1.91329 5.81459 -0.007662 0.021776 0.010282 15.87830 1.91329 3.45664 0.007662 0.021776 -0.010282 25.84269 6.07345 3.29758 0.007662 -0.021776 -0.010282 13.04138 6.07345 5.65553 -0.007662 -0.021776 0.010282 21.31227 5.75702 0.90666 0.086591 -0.006290 0.009754 17.57181 5.75702 8.04645 -0.086591 -0.006290 -0.009754 7.60742 2.22972 8.20551 -0.086591 0.006290 -0.009754 11.34788 2.22972 1.06572 0.086591 0.006290 0.009754 20.71360 6.24772 2.25639 -0.019394 0.001600 -0.013155 18.17047 6.24772 6.69672 0.019394 0.001600 0.013155 8.20608 1.73902 6.85578 0.019394 -0.001600 0.013155 10.74921 1.73902 2.41545 -0.019394 -0.001600 -0.013155 20.41394 1.99118 5.45451 0.078258 0.005931 -0.041073 18.47014 1.99118 3.49860 -0.078258 0.005931 0.041073 8.50575 5.99556 3.65766 -0.078258 -0.005931 0.041073 10.44955 5.99556 5.61358 0.078258 -0.005931 -0.041073 20.06106 1.66458 6.95768 -0.018547 0.061281 -0.098609 18.82301 1.66458 1.99543 0.018547 0.061281 0.098609 8.85862 6.32216 2.15449 0.018547 -0.061281 0.098609 10.09667 6.32216 7.11675 -0.018547 -0.061281 -0.098609 3.70048 2.01503 3.05076 -0.001100 -0.030218 0.012666 15.25481 2.01503 6.22048 0.001100 -0.030218 -0.012666 25.21920 5.97171 6.06141 0.001100 0.030218 -0.012666 13.66487 5.97171 2.89170 -0.001100 0.030218 0.012666 22.66944 3.19140 2.38311 0.068958 0.006307 0.017009 16.21464 3.19140 6.57000 -0.068958 0.006307 -0.017009 6.25025 4.79534 6.72906 -0.068958 -0.006307 -0.017009 12.70504 4.79534 2.54217 0.068958 -0.006307 0.017009 13.19735 0.00000 7.63236 -0.033607 0.000000 -0.008689 5.75794 0.00000 1.63888 0.033607 0.000000 0.008689 12.24259 0.00000 8.91560 -0.036106 0.000000 -0.060835 6.71271 0.00000 0.35564 0.036106 0.000000 0.060835 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4653744211 eV energy without entropy= -689.4653744211 energy(sigma->0) = -689.46537442 d Force =-0.1054646E-04[-0.221E-02, 0.219E-02] d Energy = 0.2272789E-03-0.238E-03 d Force =-0.2248039E+01[-0.225E+01,-0.224E+01] d Ewald =-0.3133011E+01 0.885E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1546255E-02 (-0.2460026E-01) number of electron 559.9999932 magnetization augmentation part 35.1020887 magnetization free energy = -0.677095390816E+03 energy without entropy= -0.677095390816E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4438596E-03 (-0.5471976E-03) number of electron 559.9999932 magnetization augmentation part 35.1048781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9626 0.9626 free energy = -0.677095834676E+03 energy without entropy= -0.677095834676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.4527544E-04 (-0.9375754E-05) number of electron 559.9999932 magnetization augmentation part 35.1048781 magnetization free energy = -0.677095789401E+03 energy without entropy= -0.677095789401E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5389 2 -35.5389 3 -35.1830 4 -35.1830 5 -35.0479 6 -35.0479 7 -35.0479 8 -35.0479 9 -39.0910 10 -39.1638 11 -39.0478 12 -39.0477 13 -39.0510 14 -39.0510 15 -39.0510 16 -39.0510 17 -95.1272 18 -95.1272 19 -95.1272 20 -95.1272 21 -94.8689 22 -94.8689 23 -94.8689 24 -94.8689 25 -93.8769 26 -93.8769 27 -93.3798 28 -93.3798 29 -93.2049 30 -93.2049 31 -93.2049 32 -93.2049 33 -74.4296 34 -74.4296 35 -74.4296 36 -74.4296 37 -74.6281 38 -74.6281 39 -74.6281 40 -74.6281 41 -74.6131 42 -74.6131 43 -74.6131 44 -74.6131 45 -74.7985 46 -74.7985 47 -74.7985 48 -74.7985 49 -74.6363 50 -74.6363 51 -74.6363 52 -74.6363 53 -74.4991 54 -74.4991 55 -74.4991 56 -74.4991 57 -74.7068 58 -74.7068 59 -74.7068 60 -74.7068 61 -74.1971 62 -74.1971 63 -74.1971 64 -74.1971 65 -75.1397 66 -75.1397 67 -74.8418 68 -74.8418 69 -75.0620 70 -75.0620 71 -75.0620 72 -75.0620 73 -74.8935 74 -74.8935 75 -74.8935 76 -74.8935 77 -75.2435 78 -75.2435 79 -75.2435 80 -75.2435 81 -75.1030 82 -75.1030 83 -75.1030 84 -75.1030 85 -74.9486 86 -74.9486 87 -38.6546 88 -38.6546 89 -39.0226 90 -39.0226 91 -37.9976 92 -37.9976 93 -38.9097 94 -38.9097 95 -38.1997 96 -38.1997 97 -38.1997 98 -38.1997 99 -38.5475 100 -38.5475 101 -38.5475 102 -38.5475 103 -38.3586 104 -38.3587 105 -38.3586 106 -38.3587 107 -38.5047 108 -38.5047 109 -38.5047 110 -38.5047 111 -39.0133 112 -39.0133 113 -39.0133 114 -39.0133 115 -38.6394 116 -38.6394 117 -38.6394 118 -38.6394 119 -38.6207 120 -38.6207 121 -38.6207 122 -38.6207 123 -38.4463 124 -38.4463 125 -38.4463 126 -38.4463 127 -38.4804 128 -38.4804 129 -38.6109 130 -38.6109 E-fermi : -0.2304 XC(G=0): -8.5449 alpha+bet : -7.7320 Fermi energy: -0.2303683229 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2550 2.00000 2 -28.2550 2.00000 3 -27.9155 2.00000 4 -27.9155 2.00000 5 -27.7774 2.00000 6 -27.7774 2.00000 7 -27.7700 2.00000 8 -27.7700 2.00000 9 -23.5613 2.00000 10 -23.5524 2.00000 11 -23.5012 2.00000 12 -23.4981 2.00000 13 -23.2804 2.00000 14 -23.2745 2.00000 15 -23.2171 2.00000 16 -23.2123 2.00000 17 -20.0355 2.00000 18 -20.0090 2.00000 19 -19.9574 2.00000 20 -19.9395 2.00000 21 -19.8892 2.00000 22 -19.8653 2.00000 23 -19.8575 2.00000 24 -19.8530 2.00000 25 -19.7829 2.00000 26 -19.7824 2.00000 27 -19.7799 2.00000 28 -19.7652 2.00000 29 -19.7019 2.00000 30 -19.6837 2.00000 31 -19.6769 2.00000 32 -19.6642 2.00000 33 -19.6622 2.00000 34 -19.6517 2.00000 35 -19.6242 2.00000 36 -19.6186 2.00000 37 -19.4104 2.00000 38 -19.3739 2.00000 39 -19.3372 2.00000 40 -19.3317 2.00000 41 -19.3315 2.00000 42 -19.3290 2.00000 43 -19.3088 2.00000 44 -19.3045 2.00000 45 -19.2863 2.00000 46 -19.2848 2.00000 47 -19.2167 2.00000 48 -19.2166 2.00000 49 -19.2008 2.00000 50 -19.1551 2.00000 51 -19.1184 2.00000 52 -19.0866 2.00000 53 -19.0836 2.00000 54 -19.0793 2.00000 55 -19.0401 2.00000 56 -19.0301 2.00000 57 -19.0279 2.00000 58 -19.0227 2.00000 59 -18.9915 2.00000 60 -18.9744 2.00000 61 -18.9332 2.00000 62 -18.9096 2.00000 63 -13.5425 2.00000 64 -13.5411 2.00000 65 -12.9780 2.00000 66 -12.9729 2.00000 67 -12.9341 2.00000 68 -12.9326 2.00000 69 -12.8223 2.00000 70 -12.8182 2.00000 71 -11.7581 2.00000 72 -11.7581 2.00000 73 -11.7550 2.00000 74 -11.7535 2.00000 75 -11.7273 2.00000 76 -11.7271 2.00000 77 -11.4446 2.00000 78 -11.4424 2.00000 79 -11.4170 2.00000 80 -11.4141 2.00000 81 -11.4057 2.00000 82 -11.4042 2.00000 83 -11.3621 2.00000 84 -11.3550 2.00000 85 -11.3222 2.00000 86 -11.3171 2.00000 87 -11.2929 2.00000 88 -11.2889 2.00000 89 -11.2644 2.00000 90 -11.2614 2.00000 91 -11.2610 2.00000 92 -11.2597 2.00000 93 -11.2485 2.00000 94 -11.2478 2.00000 95 -9.5974 2.00000 96 -9.4344 2.00000 97 -9.4031 2.00000 98 -9.2747 2.00000 99 -9.2322 2.00000 100 -9.0336 2.00000 101 -9.0173 2.00000 102 -8.8645 2.00000 103 -8.0767 2.00000 104 -7.9473 2.00000 105 -7.8645 2.00000 106 -7.8456 2.00000 107 -7.8102 2.00000 108 -7.8083 2.00000 109 -7.7387 2.00000 110 -7.7156 2.00000 111 -7.6475 2.00000 112 -7.6372 2.00000 113 -7.6050 2.00000 114 -7.5938 2.00000 115 -7.5500 2.00000 116 -7.5306 2.00000 117 -7.5118 2.00000 118 -7.4963 2.00000 119 -7.4536 2.00000 120 -7.4501 2.00000 121 -7.4488 2.00000 122 -7.3791 2.00000 123 -7.3274 2.00000 124 -7.2319 2.00000 125 -7.1558 2.00000 126 -7.1379 2.00000 127 -7.0995 2.00000 128 -7.0241 2.00000 129 -6.9279 2.00000 130 -6.8911 2.00000 131 -6.7808 2.00000 132 -6.7674 2.00000 133 -6.7433 2.00000 134 -6.7258 2.00000 135 -6.6906 2.00000 136 -6.6350 2.00000 137 -6.5556 2.00000 138 -6.5240 2.00000 139 -6.5097 2.00000 140 -6.3963 2.00000 141 -6.3908 2.00000 142 -6.3724 2.00000 143 -6.2424 2.00000 144 -6.2321 2.00000 145 -6.0972 2.00000 146 -6.0968 2.00000 147 -5.9054 2.00000 148 -5.8638 2.00000 149 -5.4697 2.00000 150 -5.4342 2.00000 151 -5.2865 2.00000 152 -5.2514 2.00000 153 -5.0628 2.00000 154 -5.0595 2.00000 155 -5.0277 2.00000 156 -4.9540 2.00000 157 -4.9433 2.00000 158 -4.7931 2.00000 159 -4.6908 2.00000 160 -4.6676 2.00000 161 -4.6409 2.00000 162 -4.5712 2.00000 163 -4.5290 2.00000 164 -4.4924 2.00000 165 -4.4808 2.00000 166 -4.4381 2.00000 167 -4.2963 2.00000 168 -4.2861 2.00000 169 -3.9093 2.00000 170 -3.8539 2.00000 171 -3.8286 2.00000 172 -3.7777 2.00000 173 -3.7577 2.00000 174 -3.7249 2.00000 175 -3.6524 2.00000 176 -3.6230 2.00000 177 -3.6027 2.00000 178 -3.5947 2.00000 179 -3.5417 2.00000 180 -3.4960 2.00000 181 -3.4262 2.00000 182 -3.4214 2.00000 183 -3.4138 2.00000 184 -3.3879 2.00000 185 -3.3322 2.00000 186 -3.3232 2.00000 187 -3.2971 2.00000 188 -3.2739 2.00000 189 -3.2635 2.00000 190 -3.2516 2.00000 191 -3.1749 2.00000 192 -3.1268 2.00000 193 -3.1056 2.00000 194 -3.0819 2.00000 195 -3.0521 2.00000 196 -2.9941 2.00000 197 -2.9752 2.00000 198 -2.9588 2.00000 199 -2.9439 2.00000 200 -2.9044 2.00000 201 -2.8853 2.00000 202 -2.8142 2.00000 203 -2.7589 2.00000 204 -2.7423 2.00000 205 -2.7290 2.00000 206 -2.7149 2.00000 207 -2.6840 2.00000 208 -2.6666 2.00000 209 -2.5485 2.00000 210 -2.5327 2.00000 211 -2.4223 2.00000 212 -2.3939 2.00000 213 -2.3815 2.00000 214 -2.3766 2.00000 215 -2.3099 2.00000 216 -2.2845 2.00000 217 -2.2749 2.00000 218 -2.2195 2.00000 219 -2.2088 2.00000 220 -2.1212 2.00000 221 -2.0845 2.00000 222 -2.0469 2.00000 223 -2.0328 2.00000 224 -1.9389 2.00000 225 -1.9083 2.00000 226 -1.9075 2.00000 227 -1.8910 2.00000 228 -1.8525 2.00000 229 -1.6950 2.00000 230 -1.6833 2.00000 231 -1.6665 2.00000 232 -1.6630 2.00000 233 -1.6235 2.00000 234 -1.6230 2.00000 235 -1.5206 2.00000 236 -1.4922 2.00000 237 -1.4260 2.00000 238 -1.4166 2.00000 239 -1.3841 2.00000 240 -1.3279 2.00000 241 -1.3166 2.00000 242 -1.3121 2.00000 243 -1.3082 2.00000 244 -1.2902 2.00000 245 -1.2885 2.00000 246 -1.2393 2.00000 247 -1.2218 2.00000 248 -1.2084 2.00000 249 -1.1903 2.00000 250 -1.1719 2.00000 251 -1.1528 2.00000 252 -1.1321 2.00000 253 -1.0996 2.00000 254 -1.0867 2.00000 255 -1.0823 2.00000 256 -1.0727 2.00000 257 -1.0637 2.00000 258 -1.0338 2.00000 259 -1.0312 2.00000 260 -1.0271 2.00000 261 -1.0070 2.00000 262 -0.9822 2.00000 263 -0.9752 2.00000 264 -0.9746 2.00000 265 -0.9709 2.00000 266 -0.9623 2.00000 267 -0.8989 2.00000 268 -0.8802 2.00000 269 -0.8712 2.00000 270 -0.8699 2.00000 271 -0.8268 2.00000 272 -0.8119 2.00000 273 -0.7968 2.00000 274 -0.7938 2.00000 275 -0.7422 2.00000 276 -0.7273 2.00000 277 -0.6858 2.00000 278 -0.6662 2.00000 279 -0.4781 2.00000 280 -0.4713 2.00000 281 4.4874 0.00000 282 5.6211 0.00000 283 5.8240 0.00000 284 6.1318 0.00000 285 6.2582 0.00000 286 6.3907 0.00000 287 6.4631 0.00000 288 6.4703 0.00000 289 6.6606 0.00000 290 6.7576 0.00000 291 6.8382 0.00000 292 6.9376 0.00000 293 6.9778 0.00000 294 7.0291 0.00000 295 7.1268 0.00000 296 7.1389 0.00000 297 7.1763 0.00000 298 7.2597 0.00000 299 7.3442 0.00000 300 7.4444 0.00000 301 7.4941 0.00000 302 7.5323 0.00000 303 7.5927 0.00000 304 7.6025 0.00000 305 7.6043 0.00000 306 7.6215 0.00000 307 7.6325 0.00000 308 7.7408 0.00000 309 7.7414 0.00000 310 7.7987 0.00000 311 7.8333 0.00000 312 7.8340 0.00000 313 7.8720 0.00000 314 7.9574 0.00000 315 7.9829 0.00000 316 7.9837 0.00000 317 7.9983 0.00000 318 8.0024 0.00000 319 8.0100 0.00000 320 8.0520 0.00000 321 8.0878 0.00000 322 8.1184 0.00000 323 8.1459 0.00000 324 8.2042 0.00000 325 8.2606 0.00000 326 8.2706 0.00000 327 8.2923 0.00000 328 8.3353 0.00000 329 8.3944 0.00000 330 8.4353 0.00000 331 8.4732 0.00000 332 8.4920 0.00000 333 8.5164 0.00000 334 8.5205 0.00000 335 8.5231 0.00000 336 8.5495 0.00000 337 8.6128 0.00000 338 8.6162 0.00000 339 8.6939 0.00000 340 8.6979 0.00000 341 8.7380 0.00000 342 8.7484 0.00000 343 8.7836 0.00000 344 8.7883 0.00000 345 8.8384 0.00000 346 8.8728 0.00000 347 8.8737 0.00000 348 8.9088 0.00000 349 8.9447 0.00000 350 9.0143 0.00000 351 9.0395 0.00000 352 9.0849 0.00000 k-point 2 : 0.5000 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-0.035740 0.000000 -0.049571 6.71169 0.00000 0.35502 0.035740 0.000000 0.049571 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4657596964 eV energy without entropy= -689.4657596964 energy(sigma->0) = -689.46575970 d Force = 0.5170905E-03[-0.336E-04, 0.107E-02] d Energy = 0.3852753E-03 0.132E-03 d Force = 0.1089231E+01[ 0.109E+01, 0.109E+01] d Ewald = 0.1517563E+01-0.428E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3545842E-02 (-0.1670547E+00) number of electron 559.9999925 magnetization augmentation part 35.1069302 magnetization free energy = -0.677099380518E+03 energy without entropy= -0.677099380518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3292993E-02 (-0.3737741E-02) number of electron 559.9999925 magnetization augmentation part 35.1048735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0154 1.0154 free energy = -0.677102673511E+03 energy without entropy= -0.677102673511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2789170E-03 (-0.6135310E-04) number of electron 559.9999925 magnetization augmentation part 35.1038190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 1.0630 1.8427 free energy = -0.677102394594E+03 energy without entropy= -0.677102394594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.5872806E-04 (-0.5176814E-04) number of electron 559.9999925 magnetization augmentation part 35.1038190 magnetization free energy = -0.677102335865E+03 energy without entropy= -0.677102335865E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1825 4 -35.1825 5 -35.0477 6 -35.0477 7 -35.0477 8 -35.0477 9 -39.0913 10 -39.1571 11 -39.0479 12 -39.0479 13 -39.0541 14 -39.0541 15 -39.0541 16 -39.0541 17 -95.1298 18 -95.1298 19 -95.1298 20 -95.1298 21 -94.8678 22 -94.8678 23 -94.8678 24 -94.8678 25 -93.8765 26 -93.8765 27 -93.3819 28 -93.3819 29 -93.2034 30 -93.2035 31 -93.2034 32 -93.2035 33 -74.4247 34 -74.4247 35 -74.4247 36 -74.4247 37 -74.6311 38 -74.6311 39 -74.6311 40 -74.6311 41 -74.6262 42 -74.6262 43 -74.6262 44 -74.6262 45 -74.7929 46 -74.7929 47 -74.7929 48 -74.7929 49 -74.6301 50 -74.6301 51 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----------------------------------------------------------------------------------------------- -.968E-10 -.788E-10 0.665E-10 0.330E-12 -.186E-12 0.284E-13 -.799E-14 -.204E-13 0.142E-13 0.815E-11 0.951E-11 0.946E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46594 0.00000 3.85538 -0.023575 -0.000000 -0.021719 5.49170 0.00000 5.41846 0.023575 -0.000000 0.021719 2.86005 0.00000 8.77135 0.017896 -0.000000 0.031485 16.09759 0.00000 0.50249 -0.017896 -0.000000 -0.031485 23.02968 4.90009 7.70223 -0.017803 0.004443 -0.005989 15.85795 4.90009 1.25600 0.017803 0.004443 0.005989 5.89296 3.08604 1.41381 0.017803 -0.004443 0.005989 13.06469 3.08604 7.86004 -0.017803 -0.004443 -0.005989 9.47882 0.00000 4.63692 -0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.49633 3.99307 4.71582 -0.000000 -0.000000 0.000000 14.46132 3.99307 4.55802 -0.000000 -0.000000 0.000000 19.72715 3.99931 2.08045 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0.020450 20.71411 6.24780 2.25773 -0.019599 0.005516 -0.005316 18.17351 6.24780 6.70051 0.019599 0.005516 0.005316 8.20852 1.73834 6.85831 0.019599 -0.005516 0.005316 10.74912 1.73834 2.41553 -0.019599 -0.005516 -0.005316 20.41656 1.99264 5.45584 0.022648 0.018784 0.015008 18.47106 1.99264 3.50239 -0.022648 0.018784 -0.015008 8.50607 5.99350 3.66020 -0.022648 -0.018784 -0.015008 10.45157 5.99350 5.61365 0.022648 -0.018784 0.015008 20.06780 1.66562 6.95981 -0.000918 0.032672 -0.041882 18.81982 1.66562 1.99842 0.000918 0.032672 0.041882 8.85484 6.32051 2.15623 0.000918 -0.032672 0.041882 10.10281 6.32051 7.11762 -0.000918 -0.032672 -0.041882 3.70025 2.01534 3.05140 0.003763 -0.031205 0.014379 15.25739 2.01534 6.22245 -0.003763 -0.031205 -0.014379 25.22238 5.97079 6.06464 -0.003763 0.031205 -0.014379 13.66524 5.97079 2.89359 0.003763 0.031205 0.014379 22.67241 3.19185 2.38562 0.047083 0.016927 0.009597 16.21522 3.19185 6.57261 -0.047083 0.016927 -0.009597 6.25023 4.79428 6.73042 -0.047083 -0.016927 -0.009597 12.70742 4.79428 2.54343 0.047083 -0.016927 0.009597 13.19817 0.00000 7.63391 -0.025592 -0.000000 -0.013796 5.75948 0.00000 1.63993 0.025592 -0.000000 0.013796 12.24288 0.00000 8.91597 -0.037530 -0.000000 -0.037216 6.71477 0.00000 0.35787 0.037530 -0.000000 0.037216 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4708594196 eV energy without entropy= -689.4708594196 energy(sigma->0) = -689.47085942 d Force = 0.4584857E-02[ 0.226E-02, 0.691E-02] d Energy = 0.5099723E-02-0.515E-03 d Force = 0.1809807E+00[ 0.174E+00, 0.188E+00] d Ewald = 0.1416689E-01 0.167E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005100 1 .order -0.004789 -0.007102 -0.002476 (g-gl).g = 0.248E-01 g.g = 0.194E-01 gl.gl = 0.287E-01 g(Force) = 0.190E-01 g(Stress)= 0.421E-03 ortho = 0.371E-03 gamma = 0.86490 trial = 0.36018 opt step = 0.55298 (harmonic = 0.55298) maximal distance =0.01237113 next E = -689.471211 (d E = -0.00545) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.9714321E-03 (-0.4791701E-01) number of electron 559.9999923 magnetization augmentation part 35.1051364 magnetization free energy = -0.677103366026E+03 energy without entropy= -0.677103366026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9357199E-03 (-0.1075208E-02) number of electron 559.9999923 magnetization augmentation part 35.1040822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0514 1.0514 free energy = -0.677104301746E+03 energy without entropy= -0.677104301746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.7754587E-04 (-0.1904406E-04) number of electron 559.9999923 magnetization augmentation part 35.1040822 magnetization free energy = -0.677104224200E+03 energy without entropy= -0.677104224200E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5367 2 -35.5367 3 -35.1822 4 -35.1822 5 -35.0475 6 -35.0475 7 -35.0475 8 -35.0475 9 -39.0910 10 -39.1544 11 -39.0487 12 -39.0487 13 -39.0553 14 -39.0553 15 -39.0553 16 -39.0553 17 -95.1306 18 -95.1306 19 -95.1306 20 -95.1306 21 -94.8674 22 -94.8674 23 -94.8674 24 -94.8674 25 -93.8760 26 -93.8760 27 -93.3831 28 -93.3831 29 -93.2033 30 -93.2033 31 -93.2033 32 -93.2033 33 -74.4230 34 -74.4230 35 -74.4230 36 -74.4230 37 -74.6345 38 -74.6345 39 -74.6345 40 -74.6345 41 -74.6338 42 -74.6338 43 -74.6338 44 -74.6338 45 -74.7900 46 -74.7900 47 -74.7900 48 -74.7900 49 -74.6257 50 -74.6257 51 -74.6257 52 -74.6257 53 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----------------------------------------------------------------------------------------------- -.638E-11 -.202E-09 -.233E-09 -.442E-12 0.294E-12 -.853E-13 0.977E-14 0.000E+00 -.124E-13 -.394E-10 0.556E-10 0.627E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46669 0.00000 3.85630 -0.023592 0.000000 -0.020458 5.49279 0.00000 5.41959 0.023592 0.000000 0.020458 2.86224 0.00000 8.77262 0.011824 0.000000 0.031843 16.09725 0.00000 0.50327 -0.011824 0.000000 -0.031843 23.03134 4.89981 7.70423 -0.016566 0.004911 -0.005442 15.85921 4.89981 1.25773 0.016566 0.004911 0.005442 5.89368 3.08587 1.41469 0.016566 -0.004911 0.005442 13.06581 3.08587 7.86119 -0.016566 -0.004911 -0.005442 9.47974 0.00000 4.63794 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.49698 3.99284 4.71643 -0.000000 0.000000 0.000000 14.46251 3.99284 4.55946 -0.000000 0.000000 0.000000 19.72924 3.99998 2.08167 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4.79343 2.54417 0.044033 -0.021671 0.010292 13.19887 0.00000 7.63517 -0.023701 0.000000 -0.017949 5.76062 0.00000 1.64072 0.023701 0.000000 0.017949 12.24307 0.00000 8.91649 -0.039288 0.000000 -0.032863 6.71642 0.00000 0.35940 0.039288 0.000000 0.032863 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4719630985 eV energy without entropy= -689.4719630985 energy(sigma->0) = -689.47196310 d Force = 0.7791921E-03[ 0.351E-03, 0.121E-02] d Energy = 0.1103679E-02-0.324E-03 d Force = 0.9118508E-01[ 0.891E-01, 0.933E-01] d Ewald = 0.1403468E-02 0.898E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2591264E-02 (-0.1382684E+00) number of electron 559.9999915 magnetization augmentation part 35.1016793 magnetization free energy = -0.677106893010E+03 energy without entropy= -0.677106893010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2520938E-02 (-0.3191017E-02) number of electron 559.9999915 magnetization augmentation part 35.1034885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0012 1.0012 free energy = -0.677109413948E+03 energy without entropy= -0.677109413948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.2346480E-03 (-0.7523837E-04) number of electron 559.9999915 magnetization augmentation part 35.1027289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4042 1.1537 1.6547 free energy = -0.677109179300E+03 energy without entropy= -0.677109179300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.6687613E-04 (-0.3930823E-04) number of electron 559.9999915 magnetization augmentation part 35.1027289 magnetization free energy = -0.677109112424E+03 energy without entropy= -0.677109112424E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5370 2 -35.5370 3 -35.1813 4 -35.1813 5 -35.0473 6 -35.0473 7 -35.0473 8 -35.0473 9 -39.1007 10 -39.1454 11 -39.0473 12 -39.0473 13 -39.0517 14 -39.0517 15 -39.0517 16 -39.0517 17 -95.1309 18 -95.1309 19 -95.1309 20 -95.1309 21 -94.8667 22 -94.8667 23 -94.8667 24 -94.8667 25 -93.8807 26 -93.8807 27 -93.3769 28 -93.3769 29 -93.2082 30 -93.2082 31 -93.2082 32 -93.2082 33 -74.4184 34 -74.4184 35 -74.4184 36 -74.4184 37 -74.6300 38 -74.6300 39 -74.6300 40 -74.6300 41 -74.6214 42 -74.6214 43 -74.6214 44 -74.6214 45 -74.8024 46 -74.8024 47 -74.8024 48 -74.8024 49 -74.6211 50 -74.6211 51 -74.6211 52 -74.6211 53 -74.5161 54 -74.5161 55 -74.5161 56 -74.5161 57 -74.6999 58 -74.6999 59 -74.6999 60 -74.6999 61 -74.1910 62 -74.1910 63 -74.1910 64 -74.1910 65 -75.1388 66 -75.1388 67 -74.8165 68 -74.8165 69 -75.0726 70 -75.0726 71 -75.0726 72 -75.0726 73 -74.8997 74 -74.8997 75 -74.8997 76 -74.8997 77 -75.2418 78 -75.2418 79 -75.2418 80 -75.2418 81 -75.1135 82 -75.1134 83 -75.1135 84 -75.1134 85 -74.9624 86 -74.9624 87 -38.6346 88 -38.6346 89 -39.0464 90 -39.0464 91 -37.9590 92 -37.9590 93 -38.9045 94 -38.9045 95 -38.2215 96 -38.2215 97 -38.2215 98 -38.2215 99 -38.5588 100 -38.5588 101 -38.5588 102 -38.5588 103 -38.3448 104 -38.3448 105 -38.3448 106 -38.3448 107 -38.5110 108 -38.5110 109 -38.5110 110 -38.5110 111 -39.0051 112 -39.0051 113 -39.0051 114 -39.0051 115 -38.6519 116 -38.6519 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-.130E+02 -.142E-05 0.796E+02 0.133E+02 0.929E-12 -.878E+02 -.304E+00 0.000E+00 0.814E+01 -.672E-03 0.188E-07 0.215E-02 ----------------------------------------------------------------------------------------------- -.134E-09 -.117E-09 0.268E-10 0.799E-13 -.523E-12 0.185E-12 -.355E-14 -.444E-14 -.178E-14 0.194E-10 -.166E-10 -.243E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46692 0.00000 3.85872 -0.018968 0.000000 -0.020858 5.49501 0.00000 5.42243 0.018968 0.000000 0.020858 2.86624 0.00000 8.77582 0.006852 0.000000 0.032123 16.09570 0.00000 0.50533 -0.006852 0.000000 -0.032123 23.03284 4.89904 7.70961 -0.018278 0.005509 -0.008770 15.86056 4.89904 1.26186 0.018278 0.005509 0.008770 5.89483 3.08524 1.41670 0.018278 -0.005509 0.008770 13.06711 3.08524 7.86445 -0.018278 -0.005509 -0.008770 9.48097 0.00000 4.64058 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.49810 3.99214 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15.41352 6.19024 8.03367 0.013828 0.009924 0.005557 5.44779 1.79405 8.18851 0.013828 -0.009924 0.005557 13.51415 1.79405 1.09264 -0.013828 -0.009924 -0.005557 20.44790 3.86490 8.46557 -0.034734 -0.000855 0.022280 18.44550 3.86490 0.50590 0.034734 -0.000855 -0.022280 8.47977 4.11938 0.66074 0.034734 0.000855 -0.022280 10.48217 4.11938 8.62042 -0.034734 0.000855 0.022280 20.97456 4.14038 3.72670 -0.012893 0.019960 0.043678 17.91884 4.14038 5.24477 0.012893 0.019960 -0.043678 7.95311 3.84390 5.39961 0.012893 -0.019960 -0.043678 11.00883 3.84390 3.88154 -0.012893 -0.019960 0.043678 20.76024 5.04924 5.96773 -0.010696 -0.002643 -0.037854 18.13316 5.04924 3.00374 0.010696 -0.002643 0.037854 8.16743 2.93504 3.15858 0.010696 0.002643 0.037854 10.79451 2.93504 6.12257 -0.010696 0.002643 -0.037854 20.91548 6.55835 4.04305 -0.027904 0.022129 -0.021562 17.97793 6.55835 4.92843 0.027904 0.022129 0.021562 8.01219 1.42593 5.08327 0.027904 -0.022129 0.021562 10.94974 1.42593 4.19789 -0.027904 -0.022129 -0.021562 20.34944 1.45369 8.75332 0.037019 0.005804 0.041342 18.54396 1.45369 0.21816 -0.037019 0.005804 -0.041342 8.57822 6.53059 0.37300 -0.037019 -0.005804 -0.041342 10.38371 6.53059 8.90816 0.037019 -0.005804 0.041342 21.30925 2.95086 1.12191 -0.001682 -0.001192 0.023899 17.58415 2.95086 7.84956 0.001682 -0.001192 -0.023899 7.61842 5.03342 8.00440 0.001682 0.001192 -0.023899 11.34351 5.03342 1.27675 -0.001682 0.001192 0.023899 22.84405 5.32661 4.75779 0.004396 -0.013346 -0.024995 16.04935 5.32661 4.21368 -0.004396 -0.013346 0.024995 6.08362 2.65767 4.36853 -0.004396 0.013346 0.024995 12.87832 2.65767 4.91263 0.004396 0.013346 -0.024995 3.39088 2.66487 0.08798 0.014185 -0.017027 0.005681 15.57106 2.66487 9.19318 -0.014185 -0.017027 -0.005681 25.53679 5.31941 9.03834 -0.014185 0.017027 -0.005681 13.35661 5.31941 -0.06687 0.014185 0.017027 0.005681 0.83910 0.00000 1.88881 0.018978 -0.000000 0.012635 18.12283 0.00000 7.39235 -0.018978 0.000000 -0.012635 10.00476 0.00000 6.60013 0.010919 0.000000 -0.046735 8.95718 0.00000 2.68103 -0.010919 -0.000000 0.046735 3.61551 2.70774 6.07333 0.018828 0.009307 -0.004139 15.34642 2.70774 3.20782 -0.018828 0.009307 0.004139 25.31216 5.27654 3.05298 -0.018828 -0.009307 0.004139 13.58124 5.27654 5.91849 0.018828 -0.009307 -0.004139 20.46634 5.81388 1.40780 0.011734 0.035124 -0.034680 18.42706 5.81388 7.56367 -0.011734 0.035124 0.034680 8.46133 2.17041 7.71851 -0.011734 -0.035124 0.034680 10.50060 2.17041 1.56264 0.011734 -0.035124 -0.034680 19.75318 2.13614 6.15863 0.010113 0.008738 -0.044737 19.14022 2.13614 2.81284 -0.010113 0.008738 0.044737 9.17448 5.84814 2.96768 -0.010113 -0.008738 0.044737 9.78745 5.84814 6.31347 0.010113 -0.008738 -0.044737 3.59587 2.99324 3.15993 0.032802 -0.029520 0.016485 15.36607 2.99324 6.12123 -0.032802 -0.029520 -0.016485 25.33180 4.99104 5.96639 -0.032802 0.029520 -0.016485 13.56160 4.99104 3.00508 0.032802 0.029520 0.016485 12.25341 0.00000 7.93739 -0.016390 0.000000 -0.021975 6.70853 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7.60759 2.22856 8.21004 -0.013809 0.001765 -0.039408 11.35434 2.22856 1.07111 0.013809 0.001765 0.039408 20.71411 6.24780 2.26168 -0.031611 -0.003340 -0.023919 18.17929 6.24780 6.70979 0.031611 -0.003340 0.023919 8.21356 1.73648 6.86463 0.031611 0.003340 0.023919 10.74837 1.73648 2.41653 -0.031611 0.003340 -0.023919 20.42008 1.99614 5.46115 0.039718 0.017941 0.001054 18.47332 1.99614 3.51032 -0.039718 0.017941 -0.001054 8.50758 5.98814 3.66516 -0.039718 -0.017941 -0.001054 10.45435 5.98814 5.61599 0.039718 -0.017941 0.001054 20.08190 1.66768 6.96647 0.011380 0.010555 0.001673 18.81150 1.66768 2.00500 -0.011380 0.010555 -0.001673 8.84576 6.31660 2.15984 -0.011380 -0.010555 -0.001673 10.11617 6.31660 7.12131 0.011380 -0.010555 0.001673 3.69985 2.01528 3.05334 0.006672 0.003028 0.021010 15.26209 2.01528 6.22781 -0.006672 0.003028 -0.021010 25.22782 5.96900 6.07297 -0.006672 -0.003028 -0.021010 13.66558 5.96900 2.89850 0.006672 -0.003028 0.021010 22.67771 3.19294 2.39196 -0.016505 0.038530 -0.018068 16.21569 3.19294 6.57951 0.016505 0.038530 0.018068 6.24995 4.79134 6.73435 0.016505 -0.038530 0.018068 12.71198 4.79134 2.54680 -0.016505 -0.038530 -0.018068 13.19941 0.00000 7.63832 -0.008824 0.000000 -0.022621 5.76253 0.00000 1.64283 0.008824 -0.000000 0.022621 12.24277 0.00000 8.91830 -0.037902 0.000000 0.000051 6.71917 0.00000 0.36285 0.037902 0.000000 -0.000051 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4776312840 eV energy without entropy= -689.4776312840 energy(sigma->0) = -689.47763128 d Force = 0.5039483E-02[ 0.281E-02, 0.727E-02] d Energy = 0.5668185E-02-0.629E-03 d Force = 0.3008584E+01[ 0.300E+01, 0.302E+01] d Ewald = 0.3630285E+01-0.622E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005668 1 .order -0.005429 -0.007702 -0.003156 (g-gl).g = 0.133E-01 g.g = 0.176E-01 gl.gl = 0.194E-01 g(Force) = 0.170E-01 g(Stress)= 0.583E-03 ortho = 0.257E-02 gamma = 0.68322 trial = 0.39874 opt step = 0.67550 (harmonic = 0.67550) maximal distance =0.01035011 next E = -689.478487 (d E = -0.00652) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2857984E-03 (-0.6711068E-01) number of electron 559.9999912 magnetization augmentation part 35.1010354 magnetization free energy = -0.677108893502E+03 energy without entropy= -0.677108893502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1252881E-02 (-0.1588003E-02) number of electron 559.9999912 magnetization augmentation part 35.1022729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0030 1.0030 free energy = -0.677110146383E+03 energy without entropy= -0.677110146383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1154630E-03 (-0.3660814E-04) number of electron 559.9999912 magnetization augmentation part 35.1016997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3979 1.1360 1.6599 free energy = -0.677110030920E+03 energy without entropy= -0.677110030920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.3308879E-04 (-0.1979554E-04) number of electron 559.9999912 magnetization augmentation part 35.1016997 magnetization free energy = -0.677109997831E+03 energy without entropy= -0.677109997831E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5391 2 -35.5391 3 -35.1817 4 -35.1817 5 -35.0484 6 -35.0484 7 -35.0484 8 -35.0484 9 -39.1091 10 -39.1389 11 -39.0465 12 -39.0464 13 -39.0478 14 -39.0478 15 -39.0478 16 -39.0478 17 -95.1306 18 -95.1306 19 -95.1306 20 -95.1306 21 -94.8658 22 -94.8658 23 -94.8658 24 -94.8658 25 -93.8840 26 -93.8840 27 -93.3721 28 -93.3721 29 -93.2125 30 -93.2125 31 -93.2125 32 -93.2125 33 -74.4162 34 -74.4162 35 -74.4162 36 -74.4162 37 -74.6262 38 -74.6262 39 -74.6262 40 -74.6262 41 -74.6113 42 -74.6113 43 -74.6113 44 -74.6113 45 -74.8127 46 -74.8127 47 -74.8127 48 -74.8127 49 -74.6165 50 -74.6165 51 -74.6165 52 -74.6165 53 -74.5143 54 -74.5143 55 -74.5143 56 -74.5143 57 -74.7005 58 -74.7005 59 -74.7005 60 -74.7005 61 -74.1946 62 -74.1946 63 -74.1946 64 -74.1946 65 -75.1358 66 -75.1358 67 -74.8112 68 -74.8112 69 -75.0740 70 -75.0740 71 -75.0740 72 -75.0740 73 -74.9000 74 -74.9000 75 -74.9000 76 -74.9000 77 -75.2384 78 -75.2384 79 -75.2384 80 -75.2384 81 -75.1155 82 -75.1154 83 -75.1155 84 -75.1154 85 -74.9687 86 -74.9687 87 -38.6229 88 -38.6229 89 -39.0384 90 -39.0384 91 -37.9554 92 -37.9554 93 -38.9065 94 -38.9065 95 -38.2151 96 -38.2150 97 -38.2151 98 -38.2150 99 -38.5698 100 -38.5699 101 -38.5698 102 -38.5699 103 -38.3336 104 -38.3336 105 -38.3336 106 -38.3336 107 -38.5081 108 -38.5081 109 -38.5081 110 -38.5081 111 -39.0134 112 -39.0134 113 -39.0134 114 -39.0134 115 -38.6556 116 -38.6555 117 -38.6556 118 -38.6555 119 -38.6161 120 -38.6161 121 -38.6161 122 -38.6161 123 -38.4936 124 -38.4936 125 -38.4936 126 -38.4936 127 -38.5049 128 -38.5049 129 -38.6449 130 -38.6449 E-fermi : -0.2354 XC(G=0): -8.5448 alpha+bet : -7.7313 Fermi energy: -0.2353727411 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2553 2.00000 2 -28.2553 2.00000 3 -27.9140 2.00000 4 -27.9139 2.00000 5 -27.7777 2.00000 6 -27.7776 2.00000 7 -27.7704 2.00000 8 -27.7703 2.00000 9 -23.5530 2.00000 10 -23.5439 2.00000 11 -23.4921 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0.031806 20.97507 4.14011 3.73009 -0.013818 0.024965 0.034618 17.92031 4.14011 5.24799 0.013818 0.024965 -0.034618 7.95444 3.84320 5.40136 0.013818 -0.024965 -0.034618 11.00919 3.84320 3.88345 -0.013818 -0.024965 0.034618 20.76071 5.04878 5.97123 0.009891 0.012006 -0.073799 18.13467 5.04878 3.00685 -0.009891 0.012006 0.073799 8.16880 2.93453 3.16021 -0.009891 -0.012006 0.073799 10.79483 2.93453 6.12460 0.009891 -0.012006 -0.073799 20.91590 6.55788 4.04619 -0.026167 0.042409 -0.030494 17.97948 6.55788 4.93189 0.026167 0.042409 0.030494 8.01361 1.42543 5.08525 0.026167 -0.042409 0.030494 10.95003 1.42543 4.19956 -0.026167 -0.042409 -0.030494 20.35144 1.45345 8.75699 0.047576 0.020924 0.048425 18.54394 1.45345 0.22109 -0.047576 0.020924 -0.048425 8.57806 6.52986 0.37446 -0.047576 -0.020924 -0.048425 10.38557 6.52986 8.91035 0.047576 -0.020924 0.048425 21.30995 2.95033 1.12558 0.007040 -0.003019 0.012580 17.58543 2.95033 7.85250 -0.007040 -0.003019 -0.012580 7.61956 5.03298 8.00586 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0.00000 0.36525 0.037428 -0.000000 -0.021590 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4790521078 eV energy without entropy= -689.4790521077 energy(sigma->0) = -689.47905211 d Force = 0.9783924E-03[ 0.386E-05, 0.195E-02] d Energy = 0.1420824E-02-0.442E-03 d Force = 0.2075197E+01[ 0.207E+01, 0.208E+01] d Ewald = 0.2505704E+01-0.431E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1394304E-02 (-0.8400245E-01) number of electron 559.9999909 magnetization augmentation part 35.0968137 magnetization free energy = -0.677111425224E+03 energy without entropy= -0.677111425224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1473668E-02 (-0.1899068E-02) number of electron 559.9999909 magnetization augmentation part 35.1012376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9869 0.9869 free energy = -0.677112898891E+03 energy without entropy= -0.677112898891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1576352E-03 (-0.3495686E-04) number of electron 559.9999909 magnetization augmentation part 35.1021505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5185 1.0119 2.0251 free energy = -0.677112741256E+03 energy without entropy= -0.677112741256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.4185469E-04 (-0.3112102E-04) number of electron 559.9999909 magnetization augmentation part 35.1021505 magnetization free energy = -0.677112699401E+03 energy without entropy= -0.677112699401E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5370 2 -35.5370 3 -35.1818 4 -35.1818 5 -35.0488 6 -35.0488 7 -35.0488 8 -35.0488 9 -39.1025 10 -39.1418 11 -39.0420 12 -39.0420 13 -39.0469 14 -39.0469 15 -39.0469 16 -39.0469 17 -95.1264 18 -95.1264 19 -95.1264 20 -95.1264 21 -94.8680 22 -94.8680 23 -94.8680 24 -94.8680 25 -93.8814 26 -93.8814 27 -93.3718 28 -93.3718 29 -93.2135 30 -93.2135 31 -93.2135 32 -93.2135 33 -74.4202 34 -74.4202 35 -74.4202 36 -74.4202 37 -74.6211 38 -74.6211 39 -74.6211 40 -74.6211 41 -74.6091 42 -74.6091 43 -74.6091 44 -74.6091 45 -74.8056 46 -74.8056 47 -74.8056 48 -74.8056 49 -74.6225 50 -74.6225 51 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-0.2343 XC(G=0): -8.5455 alpha+bet : -7.7323 Fermi energy: -0.2342586526 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2533 2.00000 2 -28.2533 2.00000 3 -27.9141 2.00000 4 -27.9140 2.00000 5 -27.7780 2.00000 6 -27.7780 2.00000 7 -27.7708 2.00000 8 -27.7707 2.00000 9 -23.5505 2.00000 10 -23.5413 2.00000 11 -23.4895 2.00000 12 -23.4862 2.00000 13 -23.2691 2.00000 14 -23.2632 2.00000 15 -23.2062 2.00000 16 -23.2015 2.00000 17 -20.0339 2.00000 18 -20.0097 2.00000 19 -19.9618 2.00000 20 -19.9464 2.00000 21 -19.8995 2.00000 22 -19.8825 2.00000 23 -19.8600 2.00000 24 -19.8509 2.00000 25 -19.7991 2.00000 26 -19.7956 2.00000 27 -19.7778 2.00000 28 -19.7608 2.00000 29 -19.6988 2.00000 30 -19.6932 2.00000 31 -19.6920 2.00000 32 -19.6750 2.00000 33 -19.6717 2.00000 34 -19.6636 2.00000 35 -19.6416 2.00000 36 -19.6359 2.00000 37 -19.4021 2.00000 38 -19.3609 2.00000 39 -19.3229 2.00000 40 -19.3203 2.00000 41 -19.3159 2.00000 42 -19.3120 2.00000 43 -19.2988 2.00000 44 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----------------------------------------------------------------------------------------------- 0.658E-10 0.243E-10 0.446E-10 -.490E-12 0.112E-12 0.242E-12 0.983E-14 -.178E-13 0.355E-14 -.127E-10 -.129E-10 -.222E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.46657 0.00000 3.86262 -0.016346 -0.000000 -0.020029 5.49837 0.00000 5.42693 0.016346 -0.000000 0.020029 2.87233 0.00000 8.78075 0.001210 -0.000000 0.032375 16.09262 0.00000 0.50880 -0.001210 -0.000000 -0.032375 23.03398 4.89780 7.71831 -0.018026 0.007478 -0.012121 15.86194 4.89780 1.26875 0.018026 0.007478 0.012121 5.89645 3.08416 1.42000 0.018026 -0.007478 0.012121 13.06849 3.08416 7.86955 -0.018026 -0.007478 -0.012121 9.48247 0.00000 4.64478 0.000000 -0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 0.000000 4.49973 3.99098 4.72040 0.000000 -0.000000 0.000000 14.46522 3.99098 4.56915 0.000000 -0.000000 0.000000 19.73177 3.99985 2.08842 -0.031000 -0.030973 -0.029042 19.16415 3.99985 6.89863 0.031000 -0.030973 0.029042 9.19866 3.98211 7.04988 0.031000 0.030973 0.029042 9.76629 3.98211 2.23967 -0.031000 0.030973 -0.029042 21.35941 5.24530 4.64035 -0.007265 -0.035883 0.041205 17.53652 5.24530 4.34671 0.007265 -0.035883 -0.041205 7.57103 2.73667 4.49796 0.007265 0.035883 -0.041205 11.39392 2.73667 4.79159 -0.007265 0.035883 0.041205 17.04183 2.74605 9.22846 0.012349 -0.000823 -0.000848 21.85409 2.74605 -0.24141 -0.012349 -0.000823 0.000848 11.88861 5.23592 -0.09016 -0.012349 0.000823 0.000848 7.07634 5.23592 9.37971 0.012349 0.000823 -0.000848 3.94837 0.00000 2.47352 -0.023204 -0.000000 0.027694 15.01658 0.00000 6.81603 0.023204 -0.000000 -0.027694 2.18683 0.00000 5.66343 -0.002930 -0.000000 0.010638 16.77812 0.00000 3.62613 0.002930 -0.000000 -0.010638 23.47931 6.18960 0.94555 -0.010281 0.003349 0.000609 15.41661 6.18960 8.04150 0.010281 0.003349 -0.000609 5.45112 1.79236 8.19275 0.010281 -0.003349 -0.000609 13.51382 1.79236 1.09680 -0.010281 -0.003349 0.000609 20.44970 3.86541 8.47605 -0.022891 -0.011373 0.026497 18.44622 3.86541 0.51101 0.022891 -0.011373 -0.026497 8.48073 4.11656 0.66226 0.022891 0.011373 -0.026497 10.48421 4.11656 8.62729 -0.022891 0.011373 0.026497 20.97454 4.13993 3.73514 -0.018910 0.009698 0.010192 17.92138 4.13993 5.25192 0.018910 0.009698 -0.010192 7.95589 3.84203 5.40316 0.018910 -0.009698 -0.010192 11.00906 3.84203 3.88639 -0.018910 -0.009698 0.010192 20.76053 5.04822 5.97517 0.009612 0.014577 -0.045941 18.13539 5.04822 3.01189 -0.009612 0.014577 0.045941 8.16990 2.93374 3.16314 -0.009612 -0.014577 0.045941 10.79504 2.93374 6.12642 0.009612 -0.014577 -0.045941 20.91518 6.55759 4.05027 -0.004813 0.017128 -0.019648 17.98074 6.55759 4.93679 0.004813 0.017128 0.019648 8.01526 1.42437 5.08803 0.004813 -0.017128 0.019648 10.94969 1.42437 4.20152 -0.004813 -0.017128 -0.019648 20.35350 1.45335 8.76236 0.036955 0.008401 0.036750 18.54242 1.45335 0.22470 -0.036955 0.008401 -0.036750 8.57694 6.52861 0.37595 -0.036955 -0.008401 -0.036750 10.38801 6.52861 8.91361 0.036955 -0.008401 0.036750 21.30971 2.94962 1.13077 0.015183 -0.004863 -0.005401 17.58621 2.94962 7.85629 -0.015183 -0.004863 0.005401 7.62073 5.03235 8.00754 -0.015183 0.004863 0.005401 11.34422 5.03235 1.28202 0.015183 0.004863 -0.005401 22.84513 5.32410 4.76480 -0.011346 0.012138 -0.022917 16.05079 5.32410 4.22226 0.011346 0.012138 0.022917 6.08530 2.65787 4.37350 0.011346 -0.012138 0.022917 12.87964 2.65787 4.91605 -0.011346 -0.012138 -0.022917 3.39167 2.66522 0.08788 0.006142 -0.012710 0.005458 15.57328 2.66522 9.20167 -0.006142 -0.012710 -0.005458 25.53877 5.31674 9.05042 -0.006142 0.012710 -0.005458 13.35716 5.31674 -0.06336 0.006142 0.012710 0.005458 0.83783 0.00000 1.88852 0.013166 -0.000000 0.065854 18.12711 0.00000 7.40103 -0.013166 -0.000000 -0.065854 10.00780 0.00000 6.60814 -0.016378 -0.000000 -0.068409 8.95714 0.00000 2.68141 0.016378 -0.000000 0.068409 3.61816 2.70679 6.07476 0.058166 0.014992 0.043710 15.34679 2.70679 3.21479 -0.058166 0.014992 -0.043710 25.31227 5.27517 3.06354 -0.058166 -0.014992 -0.043710 13.58365 5.27517 5.92351 0.058166 -0.014992 0.043710 20.46581 5.81356 1.41194 0.049849 0.039615 -0.018733 18.43011 5.81356 7.57511 -0.049849 0.039615 0.018733 8.46462 2.16840 7.72636 -0.049849 -0.039615 0.018733 10.50033 2.16840 1.56319 0.049849 -0.039615 -0.018733 19.76064 2.13813 6.16868 -0.040333 0.023251 -0.016075 19.13529 2.13813 2.81837 0.040333 0.023251 0.016075 9.16980 5.84383 2.96962 0.040333 -0.023251 0.016075 9.79515 5.84383 6.31993 -0.040333 -0.023251 -0.016075 3.59723 2.99348 3.16216 0.046284 -0.050405 0.015302 15.36771 2.99348 6.12739 -0.046284 -0.050405 -0.015302 25.33320 4.98849 5.97614 -0.046284 0.050405 -0.015302 13.56272 4.98849 3.01091 0.046284 0.050405 0.015302 12.25400 0.00000 7.94113 -0.021806 -0.000000 -0.021680 6.71094 0.00000 1.34842 0.021806 -0.000000 0.021680 1.81457 0.00000 2.02562 -0.071683 -0.000000 0.000545 17.15037 0.00000 7.26393 0.071683 -0.000000 -0.000545 0.44549 0.00000 2.77777 -0.005915 -0.000000 0.003292 18.51946 0.00000 6.51178 0.005915 -0.000000 -0.003292 10.91276 0.00000 7.03387 -0.031855 -0.000000 0.007361 8.05219 0.00000 2.25568 0.031855 -0.000000 -0.007361 9.38561 0.00000 7.35373 0.034208 -0.000000 0.035074 9.57934 0.00000 1.93582 -0.034208 -0.000000 -0.035074 4.22499 2.39678 6.81671 -0.012639 0.026535 -0.014121 14.73996 2.39678 2.47284 0.012639 0.026535 0.014121 24.70544 5.58518 2.32159 0.012639 -0.026535 0.014121 14.19048 5.58518 6.66547 -0.012639 -0.026535 -0.014121 3.08171 1.91407 5.81992 -0.044008 -0.027199 -0.008958 15.88324 1.91407 3.46963 0.044008 -0.027199 0.008958 25.84873 6.06790 3.31839 0.044008 0.027199 0.008958 13.04720 6.06790 5.66867 -0.044008 0.027199 -0.008958 21.32307 5.75428 0.92518 -0.010554 -0.000753 0.041264 17.57286 5.75428 8.06187 0.010554 -0.000753 -0.041264 7.60737 2.22768 8.21312 0.010554 0.000753 -0.041264 11.35758 2.22768 1.07643 -0.010554 0.000753 0.041264 20.71191 6.24718 2.26690 -0.043368 -0.008192 -0.034866 18.18401 6.24718 6.72016 0.043368 -0.008192 0.034866 8.21852 1.73478 6.87141 0.043368 0.008192 0.034866 10.74643 1.73478 2.41814 -0.043368 0.008192 -0.034866 20.42264 1.99933 5.46812 0.080969 0.012129 -0.039864 18.47328 1.99933 3.51893 -0.080969 0.012129 0.039864 8.50779 5.98263 3.67018 -0.080969 -0.012129 0.039864 10.45715 5.98263 5.61937 0.080969 -0.012129 -0.039864 20.09307 1.66957 6.97433 0.014067 0.000562 0.012499 18.80285 1.66957 2.01273 -0.014067 0.000562 -0.012499 8.83736 6.31240 2.16398 -0.014067 -0.000562 -0.012499 10.12758 6.31240 7.12558 0.014067 -0.000562 0.012499 3.69968 2.01493 3.05589 0.006784 0.017488 0.023644 15.26526 2.01493 6.23367 -0.006784 0.017488 -0.023644 25.23075 5.96703 6.08242 -0.006784 -0.017488 -0.023644 13.66517 5.96703 2.90464 0.006784 -0.017488 0.023644 22.68037 3.19436 2.39955 -0.035206 0.042753 -0.023370 16.21555 3.19436 6.58751 0.035206 0.042753 0.023370 6.25006 4.78761 6.73875 0.035206 -0.042753 0.023370 12.71489 4.78761 2.55080 -0.035206 -0.042753 -0.023370 13.19989 0.00000 7.64313 0.008158 -0.000000 -0.028747 5.76505 0.00000 1.64642 -0.008158 -0.000000 0.028747 12.24174 0.00000 8.92161 -0.035140 -0.000000 0.017930 6.72320 0.00000 0.36794 0.035140 -0.000000 -0.017930 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4835947595 eV energy without entropy= -689.4835947595 energy(sigma->0) = -689.48359476 d Force = 0.4003917E-02[ 0.338E-02, 0.463E-02] d Energy = 0.4542652E-02-0.539E-03 d Force = 0.1729404E+01[ 0.173E+01, 0.173E+01] d Ewald = 0.2965643E+01-0.124E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004543 1 .order -0.004288 -0.004976 -0.003599 (g-gl).g = 0.233E-01 g.g = 0.211E-01 gl.gl = 0.176E-01 g(Force) = 0.206E-01 g(Stress)= 0.538E-03 ortho = 0.768E-03 gamma = 1.32782 trial = 0.22472 opt step = 0.81245 (harmonic = 0.81245) maximal distance =0.01727269 next E = -689.488047 (d E = -0.00899) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7407432E-02 (-0.5754641E+00) number of electron 559.9999905 magnetization augmentation part 35.0896886 magnetization free energy = -0.677105333824E+03 energy without entropy= -0.677105333824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1011279E-01 (-0.1300763E-01) number of electron 559.9999905 magnetization augmentation part 35.1013352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9858 0.9858 free energy = -0.677115446614E+03 energy without entropy= -0.677115446614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1096979E-02 (-0.2347977E-03) number of electron 559.9999905 magnetization augmentation part 35.1031485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5167 1.0176 2.0157 free energy = -0.677114349635E+03 energy without entropy= -0.677114349635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3150956E-03 (-0.2088419E-03) number of electron 559.9999905 magnetization augmentation part 35.1017242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3706 2.1595 0.9761 0.9761 free energy = -0.677114034539E+03 energy without entropy= -0.677114034539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4904214E-06 (-0.3724329E-04) number of electron 559.9999905 magnetization augmentation part 35.1017242 magnetization free energy = -0.677114035030E+03 energy without entropy= -0.677114035030E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5280 2 -35.5280 3 -35.1823 4 -35.1823 5 -35.0489 6 -35.0489 7 -35.0489 8 -35.0489 9 -39.0799 10 -39.1554 11 -39.0291 12 -39.0291 13 -39.0469 14 -39.0469 15 -39.0469 16 -39.0469 17 -95.1149 18 -95.1149 19 -95.1149 20 -95.1149 21 -94.8756 22 -94.8756 23 -94.8756 24 -94.8756 25 -93.8734 26 -93.8734 27 -93.3711 28 -93.3711 29 -93.2143 30 -93.2143 31 -93.2143 32 -93.2143 33 -74.4354 34 -74.4354 35 -74.4354 36 -74.4354 37 -74.6045 38 -74.6045 39 -74.6045 40 -74.6045 41 -74.6020 42 -74.6020 43 -74.6020 44 -74.6020 45 -74.7863 46 -74.7863 47 -74.7863 48 -74.7863 49 -74.6404 50 -74.6404 51 -74.6404 52 -74.6404 53 -74.5083 54 -74.5083 55 -74.5083 56 -74.5083 57 -74.6962 58 -74.6962 59 -74.6962 60 -74.6962 61 -74.1968 62 -74.1968 63 -74.1968 64 -74.1968 65 -75.1444 66 -75.1444 67 -74.7714 68 -74.7714 69 -75.0766 70 -75.0766 71 -75.0766 72 -75.0766 73 -74.8958 74 -74.8958 75 -74.8958 76 -74.8958 77 -75.2420 78 -75.2420 79 -75.2420 80 -75.2420 81 -75.1102 82 -75.1102 83 -75.1102 84 -75.1102 85 -74.9762 86 -74.9762 87 -38.6584 88 -38.6584 89 -39.0160 90 -39.0160 91 -37.9280 92 -37.9280 93 -38.8485 94 -38.8485 95 -38.2146 96 -38.2145 97 -38.2146 98 -38.2145 99 -38.5622 100 -38.5623 101 -38.5622 102 -38.5623 103 -38.3340 104 -38.3340 105 -38.3340 106 -38.3340 107 -38.5071 108 -38.5071 109 -38.5071 110 -38.5071 111 -39.0320 112 -39.0319 113 -39.0320 114 -39.0319 115 -38.6570 116 -38.6569 117 -38.6570 118 -38.6569 119 -38.6262 120 -38.6262 121 -38.6262 122 -38.6262 123 -38.4617 124 -38.4617 125 -38.4617 126 -38.4617 127 -38.5147 128 -38.5147 129 -38.6479 130 -38.6479 E-fermi : -0.2299 XC(G=0): -8.5473 alpha+bet : -7.7349 Fermi energy: -0.2299366643 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2444 2.00000 2 -28.2444 2.00000 3 -27.9146 2.00000 4 -27.9146 2.00000 5 -27.7780 2.00000 6 -27.7779 2.00000 7 -27.7709 2.00000 8 -27.7708 2.00000 9 -23.5427 2.00000 10 -23.5335 2.00000 11 -23.4814 2.00000 12 -23.4781 2.00000 13 -23.2747 2.00000 14 -23.2688 2.00000 15 -23.2117 2.00000 16 -23.2070 2.00000 17 -20.0375 2.00000 18 -20.0133 2.00000 19 -19.9665 2.00000 20 -19.9507 2.00000 21 -19.8941 2.00000 22 -19.8787 2.00000 23 -19.8532 2.00000 24 -19.8450 2.00000 25 -19.7923 2.00000 26 -19.7891 2.00000 27 -19.7830 2.00000 28 -19.7658 2.00000 29 -19.6978 2.00000 30 -19.6915 2.00000 31 -19.6900 2.00000 32 -19.6761 2.00000 33 -19.6715 2.00000 34 -19.6658 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0.034169 0.002152 20.35887 1.45311 8.77640 0.017482 -0.019927 0.013671 18.53847 1.45311 0.23413 -0.017482 -0.019927 -0.013671 8.57399 6.52535 0.37984 -0.017482 0.019927 -0.013671 10.39439 6.52535 8.92211 0.017482 0.019927 0.013671 21.30908 2.94776 1.14434 0.035664 -0.010885 -0.051964 17.58826 2.94776 7.86620 -0.035664 -0.010885 0.051964 7.62378 5.03069 8.01191 -0.035664 0.010885 0.051964 11.34460 5.03069 1.29005 0.035664 0.010885 -0.051964 22.84529 5.32044 4.77532 -0.021650 0.040244 -0.016848 16.05205 5.32044 4.23522 0.021650 0.040244 0.016848 6.08757 2.65801 4.38092 0.021650 -0.040244 0.016848 12.88081 2.65801 4.92103 -0.021650 -0.040244 -0.016848 3.39280 2.66534 0.08808 -0.030092 -0.001019 -0.005531 15.57558 2.66534 9.21387 0.030092 -0.001019 0.005531 25.54006 5.31311 9.06816 0.030092 0.001019 0.005531 13.35728 5.31311 -0.05762 -0.030092 0.001019 -0.005531 0.83693 0.00000 1.88873 -0.098653 -0.000000 0.128169 18.13145 0.00000 7.41322 0.098653 -0.000000 -0.128169 10.01192 0.00000 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2.41077 0.027516 0.022240 0.015055 16.21552 3.19682 6.59977 -0.027516 0.022240 -0.015055 6.25104 4.78164 6.74548 -0.027516 -0.022240 -0.015055 12.71734 4.78164 2.55648 0.027516 -0.022240 0.015055 13.20018 0.00000 7.64996 0.027860 -0.000000 -0.037070 5.76820 0.00000 1.65199 -0.027860 -0.000000 0.037070 12.23961 0.00000 8.92696 -0.029644 -0.000000 0.008809 6.72876 0.00000 0.37500 0.029644 -0.000000 -0.008809 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4897205997 eV energy without entropy= -689.4897205997 energy(sigma->0) = -689.48972060 d Force = 0.5528991E-02[ 0.222E-02, 0.884E-02] d Energy = 0.6125840E-02-0.597E-03 d Force = 0.4482399E+01[ 0.446E+01, 0.451E+01] d Ewald = 0.7711765E+01-0.323E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1422543E-02 (-0.1623467E+00) number of electron 559.9999903 magnetization augmentation part 35.0946295 magnetization free energy = -0.677112611997E+03 energy without entropy= -0.677112611997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3123544E-02 (-0.3917164E-02) number of electron 559.9999903 magnetization augmentation part 35.1033163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0363 1.0363 free energy = -0.677115735540E+03 energy without entropy= -0.677115735540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3359842E-03 (-0.8831706E-04) number of electron 559.9999903 magnetization augmentation part 35.1061073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4148 1.0869 1.7426 free energy = -0.677115399556E+03 energy without entropy= -0.677115399556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.7174628E-04 (-0.4521259E-04) number of electron 559.9999903 magnetization augmentation part 35.1061073 magnetization free energy = -0.677115327810E+03 energy without entropy= -0.677115327810E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5213 2 -35.5213 3 -35.1797 4 -35.1797 5 -35.0480 6 -35.0480 7 -35.0480 8 -35.0480 9 -39.0721 10 -39.1534 11 -39.0248 12 -39.0248 13 -39.0451 14 -39.0451 15 -39.0451 16 -39.0451 17 -95.1096 18 -95.1096 19 -95.1096 20 -95.1096 21 -94.8735 22 -94.8735 23 -94.8735 24 -94.8735 25 -93.8756 26 -93.8756 27 -93.3747 28 -93.3747 29 -93.2100 30 -93.2100 31 -93.2100 32 -93.2100 33 -74.4306 34 -74.4306 35 -74.4306 36 -74.4306 37 -74.5950 38 -74.5950 39 -74.5950 40 -74.5950 41 -74.6006 42 -74.6006 43 -74.6006 44 -74.6006 45 -74.7815 46 -74.7815 47 -74.7815 48 -74.7815 49 -74.6311 50 -74.6311 51 -74.6311 52 -74.6311 53 -74.5183 54 -74.5183 55 -74.5183 56 -74.5183 57 -74.6918 58 -74.6919 59 -74.6918 60 -74.6919 61 -74.1984 62 -74.1984 63 -74.1984 64 -74.1984 65 -75.1444 66 -75.1444 67 -74.7611 68 -74.7611 69 -75.0804 70 -75.0804 71 -75.0804 72 -75.0804 73 -74.8915 74 -74.8915 75 -74.8915 76 -74.8915 77 -75.2392 78 -75.2391 79 -75.2392 80 -75.2391 81 -75.1114 82 -75.1114 83 -75.1114 84 -75.1114 85 -74.9768 86 -74.9768 87 -38.6581 88 -38.6581 89 -39.0556 90 -39.0556 91 -37.9062 92 -37.9062 93 -38.8534 94 -38.8534 95 -38.2383 96 -38.2382 97 -38.2383 98 -38.2382 99 -38.5512 100 -38.5512 101 -38.5512 102 -38.5512 103 -38.3376 104 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2.00000 227 -1.9005 2.00000 228 -1.8660 2.00000 229 -1.6920 2.00000 230 -1.6828 2.00000 231 -1.6644 2.00000 232 -1.6563 2.00000 233 -1.6240 2.00000 234 -1.6208 2.00000 235 -1.5167 2.00000 236 -1.4934 2.00000 237 -1.4071 2.00000 238 -1.3974 2.00000 239 -1.3458 2.00000 240 -1.3364 2.00000 241 -1.3087 2.00000 242 -1.3052 2.00000 243 -1.2962 2.00000 244 -1.2938 2.00000 245 -1.2816 2.00000 246 -1.2236 2.00000 247 -1.2189 2.00000 248 -1.1997 2.00000 249 -1.1947 2.00000 250 -1.1523 2.00000 251 -1.1443 2.00000 252 -1.1303 2.00000 253 -1.1010 2.00000 254 -1.0863 2.00000 255 -1.0760 2.00000 256 -1.0720 2.00000 257 -1.0491 2.00000 258 -1.0344 2.00000 259 -1.0320 2.00000 260 -1.0150 2.00000 261 -1.0016 2.00000 262 -0.9788 2.00000 263 -0.9744 2.00000 264 -0.9598 2.00000 265 -0.9576 2.00000 266 -0.9513 2.00000 267 -0.9035 2.00000 268 -0.8823 2.00000 269 -0.8702 2.00000 270 -0.8652 2.00000 271 -0.8280 2.00000 272 -0.8086 2.00000 273 -0.8031 2.00000 274 -0.8018 2.00000 275 -0.7406 2.00000 276 -0.7268 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15.26896 2.01442 6.24559 -0.008543 -0.021383 -0.017649 25.23193 5.96266 6.10269 -0.008543 0.021383 -0.017649 13.66221 5.96266 2.91901 0.008543 0.021383 0.017649 22.68068 3.19852 2.41653 0.020918 0.017909 0.015340 16.21346 3.19852 6.60517 -0.020918 0.017909 -0.015340 6.25049 4.77856 6.74807 -0.020918 -0.017909 -0.015340 12.71771 4.77856 2.55943 0.020918 -0.017909 0.015340 13.19950 0.00000 7.65225 -0.003273 -0.000000 -0.026243 5.76870 0.00000 1.65526 0.003273 -0.000000 0.026243 12.23693 0.00000 8.92917 -0.025189 -0.000000 0.004395 6.73128 0.00000 0.37833 0.025189 -0.000000 -0.004395 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4949304431 eV energy without entropy= -689.4949304431 energy(sigma->0) = -689.49493044 d Force = 0.4964727E-02[ 0.200E-02, 0.793E-02] d Energy = 0.5209843E-02-0.245E-03 d Force = 0.9042256E+00[ 0.892E+00, 0.917E+00] d Ewald = 0.3190826E+01-0.229E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005210 1 .order -0.005026 -0.008029 -0.002023 (g-gl).g = 0.177E-01 g.g = 0.204E-01 gl.gl = 0.211E-01 g(Force) = 0.200E-01 g(Stress)= 0.410E-03 ortho = 0.362E-02 gamma = 0.83574 trial = 0.34226 opt step = 0.45755 (harmonic = 0.45755) maximal distance =0.00814717 next E = -689.495087 (d E = -0.00537) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.1176309E-02 (-0.1848135E-01) number of electron 559.9999903 magnetization augmentation part 35.1026558 magnetization free energy = -0.677114223247E+03 energy without entropy= -0.677114223247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3486794E-03 (-0.4418818E-03) number of electron 559.9999903 magnetization augmentation part 35.1053879 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0696 1.0696 free energy = -0.677114571927E+03 energy without entropy= -0.677114571927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.3977634E-04 (-0.9563377E-05) number of electron 559.9999903 magnetization augmentation part 35.1053879 magnetization free energy = -0.677114532150E+03 energy without entropy= -0.677114532150E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5187 2 -35.5187 3 -35.1780 4 -35.1780 5 -35.0474 6 -35.0474 7 -35.0474 8 -35.0474 9 -39.0694 10 -39.1520 11 -39.0241 12 -39.0241 13 -39.0443 14 -39.0443 15 -39.0443 16 -39.0443 17 -95.1071 18 -95.1071 19 -95.1071 20 -95.1071 21 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329 8.4047 0.00000 330 8.4415 0.00000 331 8.4583 0.00000 332 8.4846 0.00000 333 8.5213 0.00000 334 8.5320 0.00000 335 8.5378 0.00000 336 8.5411 0.00000 337 8.6197 0.00000 338 8.6299 0.00000 339 8.7025 0.00000 340 8.7117 0.00000 341 8.7450 0.00000 342 8.7513 0.00000 343 8.7770 0.00000 344 8.7937 0.00000 345 8.8247 0.00000 346 8.8748 0.00000 347 8.8825 0.00000 348 8.9144 0.00000 349 8.9482 0.00000 350 9.0323 0.00000 351 9.0502 0.00000 352 9.0723 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2355 2.00000 2 -28.2355 2.00000 3 -27.9107 2.00000 4 -27.9107 2.00000 5 -27.7767 2.00000 6 -27.7767 2.00000 7 -27.7697 2.00000 8 -27.7697 2.00000 9 -23.5375 2.00000 10 -23.5299 2.00000 11 -23.4773 2.00000 12 -23.4725 2.00000 13 -23.2831 2.00000 14 -23.2764 2.00000 15 -23.2196 2.00000 16 -23.2159 2.00000 17 -20.0296 2.00000 18 -20.0060 2.00000 19 -19.9495 2.00000 20 -19.9377 2.00000 21 -19.8903 2.00000 22 -19.8869 2.00000 23 -19.8539 2.00000 24 -19.8397 2.00000 25 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energy(sigma->0) = -689.49545358 d Force = 0.4526125E-03[ 0.232E-03, 0.673E-03] d Energy = 0.5231353E-03-0.705E-04 d Force = 0.2995060E+00[ 0.298E+00, 0.301E+00] d Ewald = 0.1069027E+01-0.770E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9135794E-03 (-0.1172484E+00) number of electron 559.9999902 magnetization augmentation part 35.0989559 magnetization free energy = -0.677113658347E+03 energy without entropy= -0.677113658347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2109006E-02 (-0.2734139E-02) number of electron 559.9999902 magnetization augmentation part 35.1058096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0411 1.0411 free energy = -0.677115767353E+03 energy without entropy= -0.677115767353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1906573E-03 (-0.6290579E-04) number of electron 559.9999902 magnetization augmentation part 35.1076008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4014 1.0825 1.7204 free energy = -0.677115576696E+03 energy without entropy= -0.677115576696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4096823E-04 (-0.3038117E-04) number of electron 559.9999902 magnetization augmentation part 35.1076008 magnetization free energy = -0.677115535727E+03 energy without entropy= -0.677115535727E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5146 2 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---------------------------------------- Number of pair interactions contributing to vdW energy: 2927580 Edisp (eV): -12.38427 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1134.39451 1134.39451 1134.39451 Ewald -5250.36303 -8278.23927 -7099.43792 0.00000 -0.00000 407.88680 Hartree 5975.41052 3962.09824 4416.69872 -0.00007 -0.00013 284.70834 E(xc) -2508.94921 -2513.76918 -2509.59798 0.00044 0.00003 1.20218 Local -8990.38009 -4171.90474 -5568.76025 0.00363 0.00018 -673.40067 n-local -684.92758 -694.76580 -683.90933 0.00306 -0.00227 -2.41714 augment 157.35344 171.17907 155.16936 -0.00066 -0.00034 -0.46442 Kinetic 10181.37209 10406.43768 10169.25882 0.06817 -0.00028 -17.95667 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.95360 -15.00716 -13.76840 -0.00000 0.00000 0.45430 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6.99808 -0.015056 0.015908 -0.027814 18.77098 1.67505 2.03631 0.015056 0.015908 0.027814 8.81039 6.30069 2.17612 0.015056 -0.015908 0.027814 10.15625 6.30069 7.13788 -0.015056 -0.015908 -0.027814 3.69885 2.01366 3.06461 -0.001985 0.002767 0.014422 15.26780 2.01366 6.24939 0.001985 0.002767 -0.014422 25.22838 5.96208 6.10958 0.001985 -0.002767 -0.014422 13.65943 5.96208 2.92481 -0.001985 -0.002767 0.014422 22.67812 3.20076 2.42327 -0.014054 0.015582 -0.001657 16.20969 3.20076 6.61112 0.014054 0.015582 0.001657 6.24911 4.77498 6.75093 0.014054 -0.015582 0.001657 12.71754 4.77498 2.56308 -0.014054 -0.015582 -0.001657 13.19756 0.00000 7.65466 -0.021994 0.000000 -0.014145 5.76909 0.00000 1.65934 0.021994 0.000000 0.014145 12.23264 0.00000 8.93202 -0.015120 0.000000 -0.003936 6.73400 0.00000 0.38198 0.015120 0.000000 0.003936 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4998077089 eV energy without entropy= -689.4998077089 energy(sigma->0) = -689.49980771 d Force = 0.4169519E-02[ 0.300E-02, 0.534E-02] d Energy = 0.4354131E-02-0.185E-03 d Force = 0.2722905E+01[ 0.272E+01, 0.273E+01] d Ewald = 0.4388169E+01-0.167E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004354 1 .order -0.004202 -0.005438 -0.002966 (g-gl).g = 0.147E-01 g.g = 0.133E-01 gl.gl = 0.204E-01 g(Force) = 0.132E-01 g(Stress)= 0.145E-03 ortho = 0.217E-02 gamma = 0.72129 trial = 0.36532 opt step = 0.80364 (harmonic = 0.80364) maximal distance =0.01019591 next E = -689.501435 (d E = -0.00598) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4353038E-02 (-0.1698651E+00) number of electron 559.9999902 magnetization augmentation part 35.0984327 magnetization free energy = -0.677111223658E+03 energy without entropy= -0.677111223658E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3116280E-02 (-0.4015638E-02) number of electron 559.9999902 magnetization augmentation part 35.1068817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0445 1.0445 free energy = -0.677114339938E+03 energy without entropy= -0.677114339938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2787260E-03 (-0.9035675E-04) number of electron 559.9999902 magnetization augmentation part 35.1089667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3952 1.0715 1.7189 free energy = -0.677114061212E+03 energy without entropy= -0.677114061212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- 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0.135E+02 -.692E-12 -.878E+02 -.377E+00 -.212E-21 0.813E+01 -.538E-03 0.342E-07 0.207E-02 ----------------------------------------------------------------------------------------------- -.346E-10 -.953E-10 -.240E-09 0.497E-12 0.485E-12 0.711E-13 0.222E-13 0.115E-13 0.711E-14 -.205E-10 -.101E-11 0.117E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45580 0.00000 3.87530 -0.004409 0.000000 -0.017278 5.50905 0.00000 5.44425 0.004409 0.000000 0.017278 2.89225 0.00000 8.80001 -0.011923 0.000000 0.028284 16.07260 0.00000 0.51954 0.011923 0.000000 -0.028284 23.02282 4.89525 7.74879 -0.012347 0.014875 -0.012978 15.85869 4.89525 1.29632 0.012347 0.014875 0.012978 5.90036 3.07944 1.43354 0.012347 -0.014875 0.012978 13.06449 3.07944 7.88601 -0.012347 -0.014875 -0.012978 9.48242 0.00000 4.65978 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50326 3.98735 4.72839 0.000000 0.000000 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6.61608 0.053600 0.014450 0.022761 6.24766 4.77193 6.75330 0.053600 -0.014450 0.022761 12.71719 4.77193 2.56625 -0.053600 -0.014450 -0.022761 13.19550 0.00000 7.65664 -0.031347 0.000000 -0.003832 5.76935 0.00000 1.66292 0.031347 0.000000 0.003832 12.22859 0.00000 8.93454 -0.004206 0.000000 -0.012331 6.73626 0.00000 0.38502 0.004206 0.000000 0.012331 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5022933499 eV energy without entropy= -689.5022933499 energy(sigma->0) = -689.50229335 d Force = 0.2107579E-02[ 0.621E-03, 0.359E-02] d Energy = 0.2485641E-02-0.378E-03 d Force = 0.3257526E+01[ 0.325E+01, 0.326E+01] d Ewald = 0.5255361E+01-0.200E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1253572E-04 (-0.1341449E+00) number of electron 559.9999902 magnetization augmentation part 35.0996830 magnetization free energy = -0.677114048676E+03 energy without entropy= -0.677114048676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2453376E-02 (-0.3172159E-02) number of electron 559.9999902 magnetization augmentation part 35.1043673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9911 0.9911 free energy = -0.677116502053E+03 energy without entropy= -0.677116502053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2314850E-03 (-0.7359711E-04) number of electron 559.9999902 magnetization augmentation part 35.1046319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 1.0428 1.7742 free energy = -0.677116270568E+03 energy without entropy= -0.677116270568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.7222580E-04 (-0.3918467E-04) number of electron 559.9999902 magnetization augmentation part 35.1046319 magnetization free energy = -0.677116198342E+03 energy without entropy= -0.677116198342E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5018 2 -35.5018 3 -35.1695 4 -35.1695 5 -35.0441 6 -35.0441 7 -35.0441 8 -35.0441 9 -39.0676 10 -39.1495 11 -39.0196 12 -39.0196 13 -39.0395 14 -39.0395 15 -39.0395 16 -39.0395 17 -95.1057 18 -95.1057 19 -95.1057 20 -95.1057 21 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-.245E+01 0.773E-03 -.841E-07 -.998E-03 0.133E+02 0.162E-05 -.797E+02 -.136E+02 0.198E-12 0.879E+02 0.395E+00 0.000E+00 -.814E+01 0.806E-03 0.352E-07 -.122E-02 -.133E+02 -.162E-05 0.797E+02 0.136E+02 0.616E-12 -.879E+02 -.395E+00 0.000E+00 0.814E+01 -.806E-03 -.352E-07 0.122E-02 ----------------------------------------------------------------------------------------------- -.146E-09 -.204E-09 -.134E-09 0.323E-12 -.139E-12 0.101E-11 -.293E-13 -.888E-15 0.711E-14 0.104E-10 0.374E-11 0.889E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45368 0.00000 3.87678 -0.005564 -0.000000 -0.015120 5.51093 0.00000 5.44731 0.005564 -0.000000 0.015120 2.89501 0.00000 8.80360 -0.009545 -0.000000 0.026821 16.06959 0.00000 0.52049 0.009545 -0.000000 -0.026821 23.02038 4.89583 7.75310 -0.009353 0.015525 -0.011602 15.85831 4.89583 1.30112 0.009353 0.015525 0.011602 5.90127 3.07863 1.43605 0.009353 -0.015525 0.011602 13.06334 3.07863 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2.01293 6.25497 0.014055 0.002173 -0.006096 25.22344 5.96153 6.12003 0.014055 -0.002173 -0.006096 13.65526 5.96153 2.93418 -0.014055 -0.002173 0.006096 22.67385 3.20488 2.43368 0.003616 -0.009512 0.005934 16.20485 3.20488 6.62054 -0.003616 -0.009512 -0.005934 6.24780 4.76958 6.75547 -0.003616 0.009512 -0.005934 12.71680 4.76958 2.56862 0.003616 0.009512 0.005934 13.19420 0.00000 7.65815 -0.011117 -0.000000 -0.000390 5.77040 0.00000 1.66594 0.011117 -0.000000 0.000390 12.22607 0.00000 8.93630 0.007315 -0.000000 -0.005722 6.73854 0.00000 0.38779 -0.007315 -0.000000 0.005722 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5065406089 eV energy without entropy= -689.5065406089 energy(sigma->0) = -689.50654061 d Force = 0.3872939E-02[ 0.206E-02, 0.568E-02] d Energy = 0.4247259E-02-0.374E-03 d Force = 0.4753822E+01[ 0.475E+01, 0.475E+01] d Ewald = 0.5710605E+01-0.957E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004247 1 .order -0.003857 -0.005672 -0.002043 (g-gl).g = 0.146E-01 g.g = 0.162E-01 gl.gl = 0.133E-01 g(Force) = 0.159E-01 g(Stress)= 0.276E-03 ortho = 0.113E-02 gamma = 1.09429 trial = 0.32558 opt step = 0.50890 (harmonic = 0.50890) maximal distance =0.00694756 next E = -689.506726 (d E = -0.00443) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1116922E-02 (-0.4258705E-01) number of electron 559.9999902 magnetization augmentation part 35.0990691 magnetization free energy = -0.677115153645E+03 energy without entropy= -0.677115153645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7723205E-03 (-0.1012622E-02) number of electron 559.9999902 magnetization augmentation part 35.1018110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0105 1.0105 free energy = -0.677115925966E+03 energy without entropy= -0.677115925966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.7492422E-04 (-0.2286198E-04) number of electron 559.9999902 magnetization augmentation part 35.1018110 magnetization free energy = -0.677115851042E+03 energy without entropy= -0.677115851042E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4970 2 -35.4970 3 -35.1686 4 -35.1686 5 -35.0428 6 -35.0428 7 -35.0428 8 -35.0428 9 -39.0608 10 -39.1532 11 -39.0171 12 -39.0171 13 -39.0402 14 -39.0402 15 -39.0402 16 -39.0402 17 -95.1043 18 -95.1043 19 -95.1043 20 -95.1043 21 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15.26640 2.01294 6.25635 0.014371 -0.012474 -0.003358 25.22272 5.96139 6.12270 0.014371 0.012474 -0.003358 13.65439 5.96139 2.93665 -0.014371 0.012474 0.003358 22.67291 3.20606 2.43630 0.034663 -0.022891 0.021541 16.20420 3.20606 6.62304 -0.034663 -0.022891 -0.021541 6.24788 4.76826 6.75669 -0.034663 0.022891 -0.021541 12.71659 4.76826 2.56995 0.034663 0.022891 0.021541 13.19347 0.00000 7.65901 -0.000356 -0.000000 0.001757 5.77099 0.00000 1.66764 0.000356 -0.000000 -0.001757 12.22465 0.00000 8.93729 0.014014 -0.000000 -0.002683 6.73982 0.00000 0.38935 -0.014014 -0.000000 0.002683 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5073486742 eV energy without entropy= -689.5073486742 energy(sigma->0) = -689.50734867 d Force = 0.7285024E-03[ 0.295E-03, 0.116E-02] d Energy = 0.8080653E-03-0.796E-04 d Force = 0.2677427E+01[ 0.268E+01, 0.268E+01] d Ewald = 0.3215880E+01-0.538E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1343945E-02 (-0.9729246E-01) number of electron 559.9999904 magnetization augmentation part 35.0947744 magnetization free energy = -0.677114582020E+03 energy without entropy= -0.677114582020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1714080E-02 (-0.2256469E-02) number of electron 559.9999904 magnetization augmentation part 35.1009707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9563 0.9563 free energy = -0.677116296101E+03 energy without entropy= -0.677116296101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1662852E-03 (-0.5225978E-04) number of electron 559.9999904 magnetization augmentation part 35.1016485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 1.0588 1.7922 free energy = -0.677116129815E+03 energy without entropy= -0.677116129815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.4127192E-04 (-0.3165806E-04) number of electron 559.9999904 magnetization augmentation part 35.1016485 magnetization free energy = -0.677116088543E+03 energy without entropy= -0.677116088543E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4935 2 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19.09620 2.14800 2.85350 0.013317 0.026139 0.048192 9.14121 5.82675 2.98515 0.013317 -0.026139 0.048192 9.82264 5.82675 6.34433 -0.013317 -0.026139 -0.048192 3.60418 2.99253 3.17146 -0.018064 0.023690 -0.010804 15.35966 2.99253 6.15801 0.018064 0.023690 0.010804 25.31465 4.98222 6.02636 0.018064 -0.023690 0.010804 13.55917 4.98222 3.03982 -0.018064 -0.023690 -0.010804 12.24601 0.00000 7.95753 -0.023568 0.000000 -0.018098 6.71783 0.00000 1.37194 0.023568 0.000000 0.018098 1.79718 0.00000 2.05095 -0.050109 0.000000 -0.001612 17.16666 0.00000 7.27852 0.050109 0.000000 0.001612 0.41239 0.00000 2.77489 -0.017056 0.000000 0.051100 18.55146 0.00000 6.55458 0.017056 0.000000 -0.051100 10.91331 0.00000 7.05930 0.032635 0.000000 -0.060573 8.05053 0.00000 2.27018 -0.032635 0.000000 0.060573 9.40215 0.00000 7.39396 -0.048220 0.000000 -0.012840 9.56170 0.00000 1.93551 0.048220 0.000000 0.012840 4.23542 2.39311 6.82819 -0.017767 0.009279 -0.020017 14.72842 2.39311 2.50128 0.017767 0.009279 0.020017 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-0.029363 0.008444 18.74720 1.68045 2.05526 -0.009103 -0.029363 -0.008444 8.79221 6.29430 2.18690 -0.009103 0.029363 -0.008444 10.17164 6.29430 7.14257 0.009103 0.029363 0.008444 3.69756 2.01288 3.07172 -0.016075 -0.001428 0.003987 15.26629 2.01288 6.25775 0.016075 -0.001428 -0.003987 25.22128 5.96187 6.12611 0.016075 0.001428 -0.003987 13.65255 5.96187 2.94007 -0.016075 0.001428 0.003987 22.67152 3.20757 2.44048 0.039279 -0.026453 0.025267 16.20230 3.20757 6.62570 -0.039279 -0.026453 -0.025267 6.24731 4.76718 6.75735 -0.039279 0.026453 -0.025267 12.71653 4.76718 2.57213 0.039279 0.026453 0.025267 13.19216 0.00000 7.65957 0.009486 0.000000 0.004422 5.77168 0.00000 1.66990 -0.009486 0.000000 -0.004422 12.22267 0.00000 8.93781 0.019083 0.000000 0.009149 6.74117 0.00000 0.39167 -0.019083 0.000000 -0.009149 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5105104364 eV energy without entropy= -689.5105104364 energy(sigma->0) = -689.51051044 d Force = 0.2978762E-02[ 0.206E-02, 0.390E-02] d Energy = 0.3161762E-02-0.183E-03 d Force = 0.3175555E+01[ 0.318E+01, 0.317E+01] d Ewald = 0.4317632E+01-0.114E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003162 1 .order -0.003093 -0.004101 -0.002085 (g-gl).g = 0.115E-01 g.g = 0.100E-01 gl.gl = 0.162E-01 g(Force) = 0.961E-02 g(Stress)= 0.441E-03 ortho = 0.179E-02 gamma = 0.71099 trial = 0.36224 opt step = 0.73695 (harmonic = 0.73695) maximal distance =0.00660968 next E = -689.511520 (d E = -0.00417) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3233991E-02 (-0.1052600E+00) number of electron 559.9999906 magnetization augmentation part 35.0936888 magnetization free energy = -0.677112895824E+03 energy without entropy= -0.677112895824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1938031E-02 (-0.2518086E-02) number of electron 559.9999906 magnetization augmentation part 35.1000735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9442 0.9442 free energy = -0.677114833855E+03 energy without entropy= -0.677114833855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1857045E-03 (-0.5593135E-04) number of electron 559.9999906 magnetization augmentation part 35.1006515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4075 1.0544 1.7607 free energy = -0.677114648151E+03 energy without entropy= -0.677114648151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.4893376E-04 (-0.3550245E-04) number of electron 559.9999906 magnetization augmentation part 35.1006515 magnetization free energy = -0.677114599217E+03 energy without entropy= -0.677114599217E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4928 2 -35.4928 3 -35.1670 4 -35.1670 5 -35.0401 6 -35.0401 7 -35.0401 8 -35.0401 9 -39.0579 10 -39.1506 11 -39.0128 12 -39.0128 13 -39.0308 14 -39.0308 15 -39.0308 16 -39.0308 17 -95.1028 18 -95.1028 19 -95.1028 20 -95.1028 21 -94.8702 22 -94.8702 23 -94.8702 24 -94.8702 25 -93.8700 26 -93.8700 27 -93.3620 28 -93.3620 29 -93.2111 30 -93.2111 31 -93.2111 32 -93.2111 33 -74.4223 34 -74.4223 35 -74.4223 36 -74.4223 37 -74.5954 38 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120 -38.6089 121 -38.6089 122 -38.6089 123 -38.4559 124 -38.4558 125 -38.4559 126 -38.4558 127 -38.5251 128 -38.5251 129 -38.6682 130 -38.6682 E-fermi : -0.2162 XC(G=0): -8.5552 alpha+bet : -7.7466 Fermi energy: -0.2162304653 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2101 2.00000 2 -28.2101 2.00000 3 -27.9000 2.00000 4 -27.9000 2.00000 5 -27.7695 2.00000 6 -27.7695 2.00000 7 -27.7629 2.00000 8 -27.7628 2.00000 9 -23.5301 2.00000 10 -23.5209 2.00000 11 -23.4669 2.00000 12 -23.4636 2.00000 13 -23.2697 2.00000 14 -23.2638 2.00000 15 -23.2076 2.00000 16 -23.2029 2.00000 17 -20.0341 2.00000 18 -20.0105 2.00000 19 -19.9599 2.00000 20 -19.9443 2.00000 21 -19.8836 2.00000 22 -19.8670 2.00000 23 -19.8547 2.00000 24 -19.8472 2.00000 25 -19.7895 2.00000 26 -19.7789 2.00000 27 -19.7787 2.00000 28 -19.7714 2.00000 29 -19.6775 2.00000 30 -19.6738 2.00000 31 -19.6619 2.00000 32 -19.6572 2.00000 33 -19.6455 2.00000 34 -19.6347 2.00000 35 -19.6240 2.00000 36 -19.6169 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0.00000 287 6.4907 0.00000 288 6.5218 0.00000 289 6.6506 0.00000 290 6.7693 0.00000 291 6.8487 0.00000 292 6.9499 0.00000 293 6.9925 0.00000 294 7.0484 0.00000 295 7.1499 0.00000 296 7.1523 0.00000 297 7.1902 0.00000 298 7.2749 0.00000 299 7.3533 0.00000 300 7.4614 0.00000 301 7.4998 0.00000 302 7.5250 0.00000 303 7.6011 0.00000 304 7.6044 0.00000 305 7.6072 0.00000 306 7.6243 0.00000 307 7.6604 0.00000 308 7.7476 0.00000 309 7.7501 0.00000 310 7.8132 0.00000 311 7.8410 0.00000 312 7.8535 0.00000 313 7.8849 0.00000 314 7.9571 0.00000 315 7.9889 0.00000 316 7.9896 0.00000 317 8.0013 0.00000 318 8.0062 0.00000 319 8.0278 0.00000 320 8.0653 0.00000 321 8.0941 0.00000 322 8.1249 0.00000 323 8.1634 0.00000 324 8.2379 0.00000 325 8.2724 0.00000 326 8.2848 0.00000 327 8.2959 0.00000 328 8.3488 0.00000 329 8.4050 0.00000 330 8.4463 0.00000 331 8.4680 0.00000 332 8.4852 0.00000 333 8.5363 0.00000 334 8.5384 0.00000 335 8.5447 0.00000 336 8.5619 0.00000 337 8.6245 0.00000 338 8.6276 0.00000 339 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-0.029949 0.028673 16.20033 3.20914 6.62845 -0.042865 -0.029949 -0.028673 6.24672 4.76605 6.75802 -0.042865 0.029949 -0.028673 12.71648 4.76605 2.57438 0.042865 0.029949 0.028673 13.19081 0.00000 7.66016 0.018941 -0.000000 0.007401 5.77240 0.00000 1.67224 -0.018941 -0.000000 -0.007401 12.22063 0.00000 8.93834 0.024242 -0.000000 0.020915 6.74257 0.00000 0.39406 -0.024242 -0.000000 -0.020915 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5120442840 eV energy without entropy= -689.5120442840 energy(sigma->0) = -689.51204428 d Force = 0.1302028E-02[ 0.471E-03, 0.213E-02] d Energy = 0.1533848E-02-0.232E-03 d Force = 0.3286388E+01[ 0.329E+01, 0.329E+01] d Ewald = 0.4467268E+01-0.118E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4427149E-03 (-0.4179268E-01) number of electron 559.9999906 magnetization augmentation part 35.0953125 magnetization free energy = -0.677114205436E+03 energy without entropy= -0.677114205436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.7983015E-03 (-0.1021104E-02) number of electron 559.9999906 magnetization augmentation part 35.1000098 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9827 0.9827 free energy = -0.677115003737E+03 energy without entropy= -0.677115003737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.5587576E-04 (-0.2276103E-04) number of electron 559.9999906 magnetization augmentation part 35.1000098 magnetization free energy = -0.677114947862E+03 energy without entropy= -0.677114947862E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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7.8556 0.00000 313 7.8872 0.00000 314 7.9588 0.00000 315 7.9893 0.00000 316 7.9912 0.00000 317 8.0032 0.00000 318 8.0082 0.00000 319 8.0307 0.00000 320 8.0670 0.00000 321 8.0953 0.00000 322 8.1251 0.00000 323 8.1661 0.00000 324 8.2401 0.00000 325 8.2733 0.00000 326 8.2859 0.00000 327 8.2980 0.00000 328 8.3508 0.00000 329 8.4062 0.00000 330 8.4487 0.00000 331 8.4706 0.00000 332 8.4874 0.00000 333 8.5374 0.00000 334 8.5401 0.00000 335 8.5467 0.00000 336 8.5642 0.00000 337 8.6272 0.00000 338 8.6293 0.00000 339 8.7068 0.00000 340 8.7221 0.00000 341 8.7515 0.00000 342 8.7561 0.00000 343 8.7899 0.00000 344 8.7945 0.00000 345 8.8225 0.00000 346 8.8754 0.00000 347 8.8919 0.00000 348 8.9290 0.00000 349 8.9519 0.00000 350 9.0354 0.00000 351 9.0566 0.00000 352 9.0803 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2089 2.00000 2 -28.2089 2.00000 3 -27.8975 2.00000 4 -27.8975 2.00000 5 -27.7672 2.00000 6 -27.7672 2.00000 7 -27.7607 2.00000 8 -27.7607 2.00000 9 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.93800 -14.96081 -13.78747 -0.00000 0.00000 0.44044 ------------------------------------------------------------------------------------- Total 0.31197 -0.00080 -0.96979 0.00000 0.00000 -0.12368 in kB 0.32870 -0.00084 -1.02180 0.00000 0.00000 -0.13032 external pressure = -0.23 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 650.00 volume of cell : 1520.61 direct lattice vectors reciprocal lattice vectors 19.905887908 0.000000000 -0.256838059 0.050300199 -0.062692517 0.004945204 9.952943954 7.975433491 -0.128419029 0.000000000 0.125385034 0.000000000 -0.942863769 0.000000000 9.590349919 0.001347084 0.000000000 0.104403919 length of vectors 19.907544780 12.754807884 9.636586723 0.080528981 0.125385034 0.104412609 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5148187844 eV energy without entropy= -689.5148187844 energy(sigma->0) = -689.51481878 d Force = 0.2685605E-02[ 0.250E-02, 0.287E-02] d Energy = 0.2774500E-02-0.889E-04 d Force = 0.6196090E+00[ 0.620E+00, 0.619E+00] d Ewald = 0.1611001E+01-0.991E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002775 1 .order -0.002714 -0.002871 -0.002558 (g-gl).g = 0.168E-01 g.g = 0.184E-01 gl.gl = 0.100E-01 g(Force) = 0.180E-01 g(Stress)= 0.411E-03 ortho = 0.992E-03 gamma = 1.66782 trial = 0.14325 opt step = 0.57301 (harmonic = 1.31393) maximal distance =0.00996983 next E = -689.525210 (d E = -0.01317) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8339959E-02 (-0.3740094E+00) number of electron 559.9999906 magnetization augmentation part 35.0875382 magnetization free energy = -0.677106663778E+03 energy without entropy= -0.677106663778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6915860E-02 (-0.8921955E-02) number of electron 559.9999906 magnetization augmentation part 35.1016605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9912 0.9912 free energy = -0.677113579638E+03 energy without entropy= -0.677113579638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.5021007E-03 (-0.2087236E-03) number of electron 559.9999906 magnetization augmentation part 35.1043542 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 1.1320 1.5427 free energy = -0.677113077537E+03 energy without entropy= -0.677113077537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1190456E-03 (-0.1002192E-03) number of electron 559.9999906 magnetization augmentation part 35.1032293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 2.0347 1.0214 1.0214 free energy = -0.677112958492E+03 energy without entropy= -0.677112958492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.2098648E-05 (-0.1285485E-04) number of electron 559.9999906 magnetization augmentation part 35.1032293 magnetization free energy = -0.677112956393E+03 energy without entropy= -0.677112956393E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4916 2 -35.4916 3 -35.1574 4 -35.1574 5 -35.0322 6 -35.0322 7 -35.0322 8 -35.0322 9 -39.0700 10 -39.1348 11 -39.0048 12 -39.0048 13 -39.0241 14 -39.0241 15 -39.0241 16 -39.0241 17 -95.1028 18 -95.1028 19 -95.1028 20 -95.1028 21 -94.8604 22 -94.8604 23 -94.8604 24 -94.8604 25 -93.8649 26 -93.8649 27 -93.3515 28 -93.3515 29 -93.2119 30 -93.2119 31 -93.2119 32 -93.2119 33 -74.4159 34 -74.4159 35 -74.4159 36 -74.4159 37 -74.5965 38 -74.5965 39 -74.5965 40 -74.5965 41 -74.5832 42 -74.5832 43 -74.5832 44 -74.5832 45 -74.7874 46 -74.7874 47 -74.7874 48 -74.7874 49 -74.6054 50 -74.6054 51 -74.6054 52 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----------------------------------------------------------------------------------------------- -.531E-10 -.252E-09 -.192E-10 0.258E-12 0.505E-12 -.128E-12 -.988E-14 -.249E-13 0.178E-13 -.329E-13 0.363E-10 0.560E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44334 0.00000 3.87889 0.009940 0.000000 -0.010703 5.51915 0.00000 5.45796 -0.009940 0.000000 0.010703 2.90585 0.00000 8.81517 -0.010189 0.000000 0.016506 16.05665 0.00000 0.52167 0.010189 0.000000 -0.016506 23.00779 4.90166 7.76504 -0.006463 0.010572 -0.003639 15.85658 4.90166 1.32190 0.006463 0.010572 0.003639 5.90564 3.07450 1.44686 0.006463 -0.010572 0.003639 13.05685 3.07450 7.88999 -0.006463 -0.010572 -0.003639 9.48125 0.00000 4.66842 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50578 3.98808 4.73090 0.000000 0.000000 0.000000 14.45671 3.98808 4.60595 0.000000 0.000000 0.000000 19.70519 3.99922 2.12421 -0.002643 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4.76392 2.57956 -0.029025 0.012080 -0.008828 13.18844 0.00000 7.65954 0.004596 0.000000 0.015197 5.77405 0.00000 1.67731 -0.004596 0.000000 -0.015197 12.21649 0.00000 8.93779 0.028726 0.000000 -0.004402 6.74600 0.00000 0.39906 -0.028726 0.000000 0.004402 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5200968333 eV energy without entropy= -689.5200968333 energy(sigma->0) = -689.52009683 d Force = 0.5217727E-02[ 0.295E-02, 0.749E-02] d Energy = 0.5278049E-02-0.603E-04 d Force = 0.1858916E+01[ 0.186E+01, 0.186E+01] d Ewald = 0.4836983E+01-0.298E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4329371E-01 (-0.1501488E+01) number of electron 559.9999903 magnetization augmentation part 35.0769567 magnetization free energy = -0.677069664780E+03 energy without entropy= -0.677069664780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2848317E-01 (-0.3634462E-01) number of electron 559.9999903 magnetization augmentation part 35.1057784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9786 0.9786 free energy = -0.677098147955E+03 energy without entropy= -0.677098147955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1999872E-02 (-0.8072934E-03) number of electron 559.9999903 magnetization augmentation part 35.1102976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 1.1284 1.5364 free energy = -0.677096148082E+03 energy without entropy= -0.677096148082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5071429E-03 (-0.3990180E-03) number of electron 559.9999903 magnetization augmentation part 35.1079346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3478 2.0024 1.0204 1.0204 free energy = -0.677095640939E+03 energy without entropy= -0.677095640939E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1255555E-04 (-0.5795588E-04) number of electron 559.9999903 magnetization augmentation part 35.1079346 magnetization free energy = -0.677095628384E+03 energy without entropy= -0.677095628384E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -35.1421 4 -35.1421 5 -35.0195 6 -35.0195 7 -35.0195 8 -35.0195 9 -39.0892 10 -39.1110 11 -38.9920 12 -38.9919 13 -39.0156 14 -39.0156 15 -39.0156 16 -39.0156 17 -95.1035 18 -95.1035 19 -95.1035 20 -95.1035 21 -94.8473 22 -94.8473 23 -94.8473 24 -94.8473 25 -93.8561 26 -93.8561 27 -93.3358 28 -93.3358 29 -93.2136 30 -93.2135 31 -93.2136 32 -93.2135 33 -74.4097 34 -74.4097 35 -74.4097 36 -74.4097 37 -74.5965 38 -74.5965 39 -74.5965 40 -74.5965 41 -74.5643 42 -74.5643 43 -74.5643 44 -74.5643 45 -74.8232 46 -74.8232 47 -74.8232 48 -74.8232 49 -74.5745 50 -74.5745 51 -74.5745 52 -74.5745 53 -74.5163 54 -74.5163 55 -74.5163 56 -74.5163 57 -74.6612 58 -74.6612 59 -74.6612 60 -74.6612 61 -74.1707 62 -74.1707 63 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0.657E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43612 0.00000 3.87865 0.026246 0.000000 -0.004563 5.52531 0.00000 5.46488 -0.026246 0.000000 0.004563 2.91334 0.00000 8.82248 -0.014329 0.000000 0.007130 16.04809 0.00000 0.52105 0.014329 0.000000 -0.007130 22.99900 4.90654 7.77099 -0.001746 0.004247 0.002860 15.85627 4.90654 1.33649 0.001746 0.004247 -0.002860 5.90934 3.07110 1.45451 0.001746 -0.004247 -0.002860 13.05208 3.07110 7.88901 -0.001746 -0.004247 0.002860 9.48071 0.00000 4.67176 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50725 3.98882 4.73077 0.000000 0.000000 -0.000000 14.45417 3.98882 4.61275 0.000000 0.000000 -0.000000 19.69682 4.00171 2.13423 -0.004941 -0.018958 0.005947 19.15845 4.00171 6.97325 0.004941 -0.018958 -0.005947 9.21153 3.97592 7.09127 0.004941 0.018958 -0.005947 9.74990 3.97592 2.25225 -0.004941 0.018958 0.005947 21.32364 5.24706 4.68975 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0.40656 -0.035708 0.000000 0.041697 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5172646640 eV energy without entropy= -689.5172646640 energy(sigma->0) = -689.51726466 d Force =-0.3115850E-02[-0.121E-01, 0.589E-02] d Energy =-0.2832169E-02-0.284E-03 d Force = 0.3723801E+01[ 0.374E+01, 0.371E+01] d Ewald = 0.9694653E+01-0.597E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2454487E-02 (-0.6322515E+00) number of electron 559.9999905 magnetization augmentation part 35.1256308 magnetization free energy = -0.677098095426E+03 energy without entropy= -0.677098095426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1198124E-01 (-0.1519314E-01) number of electron 559.9999905 magnetization augmentation part 35.1068819 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9725 0.9725 free energy = -0.677110076666E+03 energy without entropy= -0.677110076666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.9139448E-03 (-0.3587842E-03) number of electron 559.9999905 magnetization augmentation part 35.1011333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3109 1.1794 1.4423 free energy = -0.677109162722E+03 energy without entropy= -0.677109162722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2368827E-03 (-0.1666919E-03) number of electron 559.9999905 magnetization augmentation part 35.1019385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3509 1.9909 1.0308 1.0308 free energy = -0.677108925839E+03 energy without entropy= -0.677108925839E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.1402591E-04 (-0.2239424E-04) number of electron 559.9999905 magnetization augmentation part 35.1019385 magnetization free energy = -0.677108911813E+03 energy without entropy= -0.677108911813E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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0.009912 -0.006432 -0.000105 20.73711 5.05371 6.02573 0.012675 0.025811 -0.041853 18.12406 5.05371 3.06843 -0.012675 0.025811 0.041853 8.17453 2.92297 3.19095 -0.012675 -0.025811 0.041853 10.78759 2.92297 6.14825 0.012675 -0.025811 -0.041853 20.88952 6.55549 4.09644 -0.051332 0.093986 -0.036579 17.97165 6.55549 4.99772 0.051332 0.093986 0.036579 8.02212 1.42119 5.12024 0.051332 -0.093986 0.036579 10.94000 1.42119 4.21895 -0.051332 -0.093986 -0.036579 20.36180 1.44938 8.82728 0.043280 0.074082 0.050085 18.49937 1.44938 0.26688 -0.043280 0.074082 -0.050085 8.54984 6.52730 0.38940 -0.043280 -0.074082 -0.050085 10.41228 6.52730 8.94980 0.043280 -0.074082 0.050085 21.28939 2.94403 1.20589 0.005762 -0.010097 0.038931 17.57178 2.94403 7.88827 -0.005762 -0.010097 -0.038931 7.62225 5.03265 8.01079 -0.005762 0.010097 -0.038931 11.33987 5.03265 1.32841 0.005762 0.010097 0.038931 22.81529 5.31988 4.80701 0.004571 -0.009860 -0.024042 16.04588 5.31988 4.28715 -0.004571 -0.009860 0.024042 6.09635 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0.012749 -0.059197 18.72193 1.68489 2.07548 0.033640 0.012749 0.059197 8.77241 6.29179 2.19799 0.033640 -0.012749 0.059197 10.18971 6.29179 7.14120 -0.033640 -0.012749 -0.059197 3.69437 2.01301 3.07785 -0.018651 0.057794 0.006826 15.26775 2.01301 6.26134 0.018651 0.057794 -0.006826 25.21728 5.96367 6.13882 0.018651 -0.057794 -0.006826 13.64389 5.96367 2.95534 -0.018651 -0.057794 0.006826 22.66895 3.21388 2.45978 -0.066497 -0.002707 -0.029170 16.19222 3.21388 6.63438 0.066497 -0.002707 0.029170 6.24269 4.76280 6.75690 0.066497 0.002707 0.029170 12.71942 4.76280 2.58230 -0.066497 0.002707 -0.029170 13.18719 0.00000 7.65922 -0.001081 0.000000 0.017947 5.77493 0.00000 1.67997 0.001081 0.000000 -0.017947 12.21431 0.00000 8.93750 0.030572 0.000000 -0.016707 6.74781 0.00000 0.40170 -0.030572 0.000000 0.016707 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5211539786 eV energy without entropy= -689.5211539786 energy(sigma->0) = -689.52115398 d Force = 0.4079732E-02[ 0.293E-03, 0.787E-02] d Energy = 0.3889315E-02 0.190E-03 d Force =-0.2443637E+01[-0.244E+01,-0.245E+01] d Ewald =-0.6305177E+01 0.386E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1165555E-02 (-0.6404459E-01) number of electron 559.9999905 magnetization augmentation part 35.0982654 magnetization free energy = -0.677107760284E+03 energy without entropy= -0.677107760284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1183500E-02 (-0.1463196E-02) number of electron 559.9999905 magnetization augmentation part 35.1030721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9748 0.9748 free energy = -0.677108943784E+03 energy without entropy= -0.677108943784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1055743E-03 (-0.3122592E-04) number of electron 559.9999905 magnetization augmentation part 35.1044313 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4418 1.0320 1.8516 free energy = -0.677108838210E+03 energy without entropy= -0.677108838210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.3086346E-04 (-0.1808572E-04) number of electron 559.9999905 magnetization augmentation part 35.1044313 magnetization free energy = -0.677108807346E+03 energy without entropy= -0.677108807346E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4897 2 -35.4897 3 -35.1482 4 -35.1482 5 -35.0255 6 -35.0255 7 -35.0255 8 -35.0255 9 -39.0754 10 -39.1250 11 -38.9994 12 -38.9994 13 -39.0196 14 -39.0196 15 -39.0196 16 -39.0196 17 -95.1045 18 -95.1045 19 -95.1045 20 -95.1045 21 -94.8513 22 -94.8513 23 -94.8513 24 -94.8513 25 -93.8593 26 -93.8593 27 -93.3416 28 -93.3416 29 -93.2132 30 -93.2132 31 -93.2132 32 -93.2132 33 -74.4124 34 -74.4124 35 -74.4124 36 -74.4124 37 -74.5979 38 -74.5979 39 -74.5979 40 -74.5979 41 -74.5825 42 -74.5825 43 -74.5825 44 -74.5825 45 -74.7961 46 -74.7960 47 -74.7961 48 -74.7960 49 -74.5941 50 -74.5941 51 -74.5941 52 -74.5941 53 -74.5071 54 -74.5071 55 -74.5071 56 -74.5071 57 -74.6716 58 -74.6716 59 -74.6716 60 -74.6716 61 -74.1768 62 -74.1768 63 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0.254E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43985 0.00000 3.87874 0.015363 0.000000 -0.008353 5.52258 0.00000 5.46171 -0.015363 0.000000 0.008353 2.90998 0.00000 8.81910 -0.010714 0.000000 0.013138 16.05246 0.00000 0.52135 0.010714 0.000000 -0.013138 23.00361 4.90442 7.76829 -0.004335 0.008315 0.000150 15.85683 4.90442 1.32989 0.004335 0.008315 -0.000150 5.90783 3.07266 1.45103 0.004335 -0.008315 -0.000150 13.05461 3.07266 7.88943 -0.004335 -0.008315 0.000150 9.48122 0.00000 4.67023 -0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 0.000000 4.50671 3.98854 4.73080 -0.000000 0.000000 0.000000 14.45572 3.98854 4.60966 -0.000000 0.000000 0.000000 19.70113 4.00059 2.12975 -0.000571 -0.010734 0.002697 19.15931 4.00059 6.96842 0.000571 -0.010734 -0.002697 9.21031 3.97649 7.08956 0.000571 0.010734 -0.002697 9.75213 3.97649 2.25089 -0.000571 0.010734 0.002697 21.32828 5.24513 4.68777 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-0.029540 7.62221 5.03324 8.00939 -0.003928 0.009977 -0.029540 11.34022 5.03324 1.33106 0.003928 0.009977 0.029540 22.81452 5.31972 4.80816 -0.004444 -0.006727 -0.019047 16.04592 5.31972 4.29001 0.004444 -0.006727 0.019047 6.09692 2.65736 4.41115 0.004444 0.006727 0.019047 12.86552 2.65736 4.92930 -0.004444 0.006727 -0.019047 3.39806 2.67628 0.09161 -0.043694 -0.003146 0.024369 15.56437 2.67628 9.24884 0.043694 -0.003146 -0.024369 25.51338 5.30080 9.12770 0.043694 0.003146 -0.024369 13.34707 5.30080 -0.02953 -0.043694 0.003146 0.024369 0.81137 0.00000 1.90242 -0.119217 -0.000000 0.052982 18.15107 0.00000 7.43803 0.119217 0.000000 -0.052982 10.00302 0.00000 6.63789 -0.010365 0.000000 -0.017641 8.95941 0.00000 2.70256 0.010365 0.000000 0.017641 3.63551 2.70306 6.08632 -0.039312 -0.000878 -0.006582 15.32693 2.70306 3.25413 0.039312 -0.000878 0.006582 25.27593 5.27401 3.13299 0.039312 0.000878 0.006582 13.58451 5.27401 5.96518 -0.039312 0.000878 -0.006582 20.44052 5.81811 1.44813 -0.036720 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5.51185 0.020094 0.024136 -0.005809 18.41672 2.03873 3.58632 -0.020094 0.024136 0.005809 8.46771 5.93834 3.70746 -0.020094 -0.024136 0.005809 10.49472 5.93834 5.63299 0.020094 -0.024136 -0.005809 20.14160 1.68556 7.01948 -0.037233 0.013680 -0.061825 18.71884 1.68556 2.07869 0.037233 0.013680 0.061825 8.76983 6.29151 2.19983 0.037233 -0.013680 0.061825 10.19260 6.29151 7.14062 -0.037233 -0.013680 -0.061825 3.69389 2.01334 3.07874 -0.015391 0.041916 0.005795 15.26855 2.01334 6.26171 0.015391 0.041916 -0.005795 25.21755 5.96373 6.14057 0.015391 -0.041916 -0.005795 13.64289 5.96373 2.95760 -0.015391 -0.041916 0.005795 22.66900 3.21480 2.46254 -0.058506 -0.005199 -0.024991 16.19144 3.21480 6.63563 0.058506 -0.005199 0.024991 6.24244 4.76227 6.75677 0.058506 0.005199 0.024991 12.72000 4.76227 2.58368 -0.058506 0.005199 -0.024991 13.18687 0.00000 7.65910 -0.002603 -0.000000 0.018732 5.77556 0.00000 1.68135 0.002603 0.000000 -0.018732 12.21362 0.00000 8.93721 0.031168 0.000000 -0.023078 6.74882 0.00000 0.40324 -0.031168 0.000000 0.023078 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5234617742 eV energy without entropy= -689.5234617742 energy(sigma->0) = -689.52346177 d Force = 0.2129451E-02[ 0.176E-02, 0.250E-02] d Energy = 0.2307796E-02-0.178E-03 d Force = 0.4085756E+00[ 0.410E+00, 0.407E+00] d Ewald = 0.1392769E+01-0.984E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002308 1 .order -0.002217 -0.002573 -0.001860 (g-gl).g = 0.312E-01 g.g = 0.270E-01 gl.gl = 0.184E-01 g(Force) = 0.267E-01 g(Stress)= 0.295E-03 ortho =-0.250E-03 gamma = 1.69809 trial = 0.09685 opt step = 0.34940 (harmonic = 0.34940) maximal distance =0.01023342 next E = -689.525796 (d E = -0.00464) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1026755E-01 (-0.4348108E+00) number of electron 559.9999904 magnetization augmentation part 35.0927839 magnetization free energy = -0.677098570664E+03 energy without entropy= -0.677098570664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.8213792E-02 (-0.1001021E-01) number of electron 559.9999904 magnetization augmentation part 35.1047016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9934 0.9934 free energy = -0.677106784455E+03 energy without entropy= -0.677106784455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.6342237E-03 (-0.2027005E-03) number of electron 559.9999904 magnetization augmentation part 35.1071588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4543 1.0247 1.8840 free energy = -0.677106150231E+03 energy without entropy= -0.677106150231E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1474406E-03 (-0.1224804E-03) number of electron 559.9999904 magnetization augmentation part 35.1062424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 2.1520 1.0101 1.0101 free energy = -0.677106002791E+03 energy without entropy= -0.677106002791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) :-0.8946561E-05 (-0.1821862E-04) number of electron 559.9999904 magnetization augmentation part 35.1062424 magnetization free energy = -0.677106011737E+03 energy without entropy= -0.677106011737E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4837 2 -35.4837 3 -35.1460 4 -35.1460 5 -35.0230 6 -35.0230 7 -35.0230 8 -35.0230 9 -39.0548 10 -39.1313 11 -38.9953 12 -38.9953 13 -39.0167 14 -39.0167 15 -39.0167 16 -39.0167 17 -95.1037 18 -95.1037 19 -95.1037 20 -95.1037 21 -94.8459 22 -94.8459 23 -94.8459 24 -94.8459 25 -93.8538 26 -93.8538 27 -93.3343 28 -93.3343 29 -93.2144 30 -93.2144 31 -93.2144 32 -93.2144 33 -74.4078 34 -74.4078 35 -74.4078 36 -74.4078 37 -74.6003 38 -74.6003 39 -74.6003 40 -74.6003 41 -74.5923 42 -74.5923 43 -74.5923 44 -74.5923 45 -74.7821 46 -74.7820 47 -74.7821 48 -74.7820 49 -74.5953 50 -74.5953 51 -74.5953 52 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XC(G=0): -8.5620 alpha+bet : -7.7577 Fermi energy: -0.2050548102 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2014 2.00000 2 -28.2014 2.00000 3 -27.8794 2.00000 4 -27.8793 2.00000 5 -27.7527 2.00000 6 -27.7526 2.00000 7 -27.7466 2.00000 8 -27.7465 2.00000 9 -23.5429 2.00000 10 -23.5336 2.00000 11 -23.4772 2.00000 12 -23.4738 2.00000 13 -23.2535 2.00000 14 -23.2477 2.00000 15 -23.1923 2.00000 16 -23.1877 2.00000 17 -20.0025 2.00000 18 -19.9799 2.00000 19 -19.9244 2.00000 20 -19.9132 2.00000 21 -19.8963 2.00000 22 -19.8739 2.00000 23 -19.8702 2.00000 24 -19.8626 2.00000 25 -19.7887 2.00000 26 -19.7877 2.00000 27 -19.7699 2.00000 28 -19.7535 2.00000 29 -19.6879 2.00000 30 -19.6853 2.00000 31 -19.6599 2.00000 32 -19.6571 2.00000 33 -19.6478 2.00000 34 -19.6346 2.00000 35 -19.6279 2.00000 36 -19.6266 2.00000 37 -19.3906 2.00000 38 -19.3487 2.00000 39 -19.3107 2.00000 40 -19.3098 2.00000 41 -19.3058 2.00000 42 -19.3053 2.00000 43 -19.2801 2.00000 44 -19.2792 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0.036889 0.011530 0.014228 12.72149 4.76089 2.58729 -0.036889 0.011530 -0.014228 13.18604 0.00000 7.65878 -0.006557 -0.000000 0.019154 5.77721 0.00000 1.68495 0.006557 -0.000000 -0.019154 12.21180 0.00000 8.93647 0.031265 -0.000000 -0.040297 6.75145 0.00000 0.40726 -0.031265 -0.000000 0.040297 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5269432842 eV energy without entropy= -689.5269432842 energy(sigma->0) = -689.52694328 d Force = 0.2921987E-02[ 0.126E-02, 0.459E-02] d Energy = 0.3481510E-02-0.560E-03 d Force = 0.1072380E+01[ 0.108E+01, 0.106E+01] d Ewald = 0.3642299E+01-0.257E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3991870E-02 (-0.8796151E-01) number of electron 559.9999902 magnetization augmentation part 35.1002427 magnetization free energy = -0.677102010921E+03 energy without entropy= -0.677102010921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1698222E-02 (-0.2038901E-02) number of electron 559.9999902 magnetization augmentation part 35.1054214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 1.0018 free energy = -0.677103709143E+03 energy without entropy= -0.677103709143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1231686E-03 (-0.4001096E-04) number of electron 559.9999902 magnetization augmentation part 35.1066333 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 1.0141 1.9275 free energy = -0.677103585974E+03 energy without entropy= -0.677103585974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.2471588E-04 (-0.2396809E-04) number of electron 559.9999902 magnetization augmentation part 35.1066333 magnetization free energy = -0.677103561259E+03 energy without entropy= -0.677103561259E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4806 2 -35.4806 3 -35.1444 4 -35.1444 5 -35.0217 6 -35.0217 7 -35.0217 8 -35.0217 9 -39.0457 10 -39.1342 11 -38.9938 12 -38.9938 13 -39.0152 14 -39.0152 15 -39.0152 16 -39.0152 17 -95.1034 18 -95.1034 19 -95.1034 20 -95.1034 21 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6.05555 -0.014063 -0.010944 -0.015841 13.56058 4.98237 3.05779 0.014063 -0.010944 0.015841 12.23816 0.00000 7.95469 0.044443 0.000000 0.006393 6.72547 0.00000 1.39051 -0.044443 0.000000 -0.006393 1.77309 0.00000 2.06834 0.009834 0.000000 0.004927 17.19054 0.00000 7.27686 -0.009834 0.000000 -0.004927 0.38428 0.00000 2.78324 -0.002311 0.000000 -0.007297 18.57935 0.00000 6.56196 0.002311 0.000000 0.007297 10.91606 0.00000 7.04563 -0.040751 0.000000 -0.005112 8.04757 0.00000 2.29958 0.040751 0.000000 0.005112 9.40540 0.00000 7.40748 0.038872 0.000000 -0.066973 9.55823 0.00000 1.93772 -0.038872 0.000000 0.066973 4.24406 2.39482 6.82647 0.002390 -0.002492 0.021404 14.71957 2.39482 2.51874 -0.002390 -0.002492 -0.021404 24.66661 5.58375 2.40280 -0.002390 0.002492 -0.021404 14.19109 5.58375 6.71054 0.002390 0.002492 0.021404 3.08919 1.91584 5.83813 -0.010338 -0.058575 0.009053 15.87444 1.91584 3.50707 0.010338 -0.058575 -0.009053 25.82147 6.06273 3.39114 0.010338 0.058575 -0.009053 13.03622 6.06273 5.72220 -0.010338 0.058575 0.009053 21.32279 5.76035 1.01677 -0.036375 0.009767 0.030294 17.53491 5.76035 8.09658 0.036375 0.009767 -0.030294 7.58787 2.21822 8.21251 0.036375 -0.009767 -0.030294 11.37575 2.21822 1.13270 -0.036375 -0.009767 0.030294 20.63320 6.26493 2.31348 0.010828 -0.003146 0.032774 18.22450 6.26493 6.79986 -0.010828 -0.003146 -0.032774 8.27746 1.71364 6.91579 -0.010828 0.003146 -0.032774 10.68617 1.71364 2.42941 0.010828 0.003146 0.032774 20.45262 2.04834 5.51717 0.004893 0.024288 -0.001690 18.40507 2.04834 3.59617 -0.004893 0.024288 0.001690 8.45804 5.93022 3.71210 -0.004893 -0.024288 0.001690 10.50559 5.93022 5.63310 0.004893 -0.024288 -0.001690 20.15055 1.68810 7.02248 -0.045459 0.016270 -0.070379 18.70715 1.68810 2.09086 0.045459 0.016270 0.070379 8.76011 6.29046 2.20679 0.045459 -0.016270 0.070379 10.20351 6.29046 7.13841 -0.045459 -0.016270 -0.070379 3.69207 2.01460 3.08210 -0.003417 -0.014285 0.002734 15.27155 2.01460 6.26310 0.003417 -0.014285 -0.002734 25.21859 5.96396 6.14717 0.003417 0.014285 -0.002734 13.63911 5.96396 2.96617 -0.003417 0.014285 0.002734 22.66919 3.21830 2.47298 -0.026836 -0.014477 -0.009241 16.18850 3.21830 6.64036 0.026836 -0.014477 0.009241 6.24147 4.76027 6.75629 0.026836 0.014477 0.009241 12.72216 4.76027 2.58891 -0.026836 0.014477 -0.009241 13.18567 0.00000 7.65864 -0.007575 0.000000 0.019214 5.77796 0.00000 1.68656 0.007575 0.000000 -0.019214 12.21099 0.00000 8.93614 0.031294 0.000000 -0.047134 6.75264 0.00000 0.40907 -0.031294 0.000000 0.047134 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5273095665 eV energy without entropy= -689.5273095665 energy(sigma->0) = -689.52730957 d Force = 0.8620576E-04[-0.392E-03, 0.565E-03] d Energy = 0.3662822E-03-0.280E-03 d Force = 0.4887824E+00[ 0.490E+00, 0.487E+00] d Ewald = 0.1644768E+01-0.116E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1614340E-02 (-0.2985808E-01) number of electron 559.9999902 magnetization augmentation part 35.1066371 magnetization free energy = -0.677105200315E+03 energy without entropy= -0.677105200315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5874003E-03 (-0.7196211E-03) number of electron 559.9999902 magnetization augmentation part 35.1055016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0751 1.0751 free energy = -0.677105787715E+03 energy without entropy= -0.677105787715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.6685268E-04 (-0.1530247E-04) number of electron 559.9999902 magnetization augmentation part 35.1055016 magnetization free energy = -0.677105720862E+03 energy without entropy= -0.677105720862E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4815 2 -35.4815 3 -35.1452 4 -35.1452 5 -35.0222 6 -35.0222 7 -35.0222 8 -35.0222 9 -39.0459 10 -39.1373 11 -38.9948 12 -38.9948 13 -39.0135 14 -39.0135 15 -39.0135 16 -39.0135 17 -95.1041 18 -95.1041 19 -95.1041 20 -95.1041 21 -94.8422 22 -94.8422 23 -94.8422 24 -94.8422 25 -93.8509 26 -93.8509 27 -93.3324 28 -93.3324 29 -93.2156 30 -93.2156 31 -93.2156 32 -93.2156 33 -74.4018 34 -74.4018 35 -74.4018 36 -74.4018 37 -74.5970 38 -74.5970 39 -74.5970 40 -74.5970 41 -74.5948 42 -74.5948 43 -74.5948 44 -74.5948 45 -74.7772 46 -74.7772 47 -74.7772 48 -74.7772 49 -74.5963 50 -74.5962 51 -74.5963 52 -74.5962 53 -74.4887 54 -74.4887 55 -74.4887 56 -74.4887 57 -74.6766 58 -74.6766 59 -74.6766 60 -74.6766 61 -74.1712 62 -74.1712 63 -74.1712 64 -74.1712 65 -75.1325 66 -75.1325 67 -74.7962 68 -74.7962 69 -75.0696 70 -75.0696 71 -75.0696 72 -75.0696 73 -74.8335 74 -74.8335 75 -74.8335 76 -74.8335 77 -75.2155 78 -75.2155 79 -75.2155 80 -75.2155 81 -75.1065 82 -75.1065 83 -75.1065 84 -75.1065 85 -75.0286 86 -75.0286 87 -38.6598 88 -38.6598 89 -39.0254 90 -39.0254 91 -37.9402 92 -37.9402 93 -38.8871 94 -38.8871 95 -38.2353 96 -38.2352 97 -38.2353 98 -38.2352 99 -38.5503 100 -38.5503 101 -38.5503 102 -38.5503 103 -38.2410 104 -38.2411 105 -38.2410 106 -38.2411 107 -38.4789 108 -38.4789 109 -38.4789 110 -38.4789 111 -38.9799 112 -38.9799 113 -38.9799 114 -38.9799 115 -38.6437 116 -38.6437 117 -38.6437 118 -38.6437 119 -38.6073 120 -38.6073 121 -38.6073 122 -38.6073 123 -38.4615 124 -38.4614 125 -38.4615 126 -38.4614 127 -38.5491 128 -38.5491 129 -38.6881 130 -38.6881 E-fermi : -0.2221 XC(G=0): -8.5627 alpha+bet : -7.7587 Fermi energy: -0.2221008748 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1993 2.00000 2 -28.1993 2.00000 3 -27.8787 2.00000 4 -27.8787 2.00000 5 -27.7520 2.00000 6 -27.7520 2.00000 7 -27.7460 2.00000 8 -27.7459 2.00000 9 -23.5409 2.00000 10 -23.5317 2.00000 11 -23.4750 2.00000 12 -23.4718 2.00000 13 -23.2516 2.00000 14 -23.2459 2.00000 15 -23.1908 2.00000 16 -23.1862 2.00000 17 -20.0052 2.00000 18 -19.9824 2.00000 19 -19.9289 2.00000 20 -19.9162 2.00000 21 -19.8972 2.00000 22 -19.8740 2.00000 23 -19.8729 2.00000 24 -19.8672 2.00000 25 -19.7870 2.00000 26 -19.7863 2.00000 27 -19.7705 2.00000 28 -19.7539 2.00000 29 -19.6869 2.00000 30 -19.6842 2.00000 31 -19.6574 2.00000 32 -19.6513 2.00000 33 -19.6457 2.00000 34 -19.6330 2.00000 35 -19.6242 2.00000 36 -19.6204 2.00000 37 -19.3870 2.00000 38 -19.3487 2.00000 39 -19.3150 2.00000 40 -19.3126 2.00000 41 -19.3016 2.00000 42 -19.3016 2.00000 43 -19.2827 2.00000 44 -19.2825 2.00000 45 -19.2657 2.00000 46 -19.2589 2.00000 47 -19.1935 2.00000 48 -19.1929 2.00000 49 -19.1731 2.00000 50 -19.1297 2.00000 51 -19.0958 2.00000 52 -19.0715 2.00000 53 -19.0665 2.00000 54 -19.0604 2.00000 55 -19.0084 2.00000 56 -19.0080 2.00000 57 -19.0047 2.00000 58 -18.9948 2.00000 59 -18.9586 2.00000 60 -18.9356 2.00000 61 -18.9003 2.00000 62 -18.8740 2.00000 63 -13.5072 2.00000 64 -13.5057 2.00000 65 -12.9771 2.00000 66 -12.9714 2.00000 67 -12.9078 2.00000 68 -12.9051 2.00000 69 -12.8378 2.00000 70 -12.8345 2.00000 71 -11.7070 2.00000 72 -11.7070 2.00000 73 -11.6999 2.00000 74 -11.6982 2.00000 75 -11.6729 2.00000 76 -11.6728 2.00000 77 -11.4119 2.00000 78 -11.4096 2.00000 79 -11.3808 2.00000 80 -11.3776 2.00000 81 -11.3688 2.00000 82 -11.3678 2.00000 83 -11.3291 2.00000 84 -11.3212 2.00000 85 -11.2993 2.00000 86 -11.2939 2.00000 87 -11.2693 2.00000 88 -11.2659 2.00000 89 -11.2430 2.00000 90 -11.2391 2.00000 91 -11.2389 2.00000 92 -11.2372 2.00000 93 -11.2264 2.00000 94 -11.2255 2.00000 95 -9.5798 2.00000 96 -9.4078 2.00000 97 -9.3752 2.00000 98 -9.2340 2.00000 99 -9.2022 2.00000 100 -8.9936 2.00000 101 -8.9883 2.00000 102 -8.8335 2.00000 103 -8.0476 2.00000 104 -7.9203 2.00000 105 -7.8366 2.00000 106 -7.8173 2.00000 107 -7.7892 2.00000 108 -7.7853 2.00000 109 -7.7614 2.00000 110 -7.7466 2.00000 111 -7.7111 2.00000 112 -7.6360 2.00000 113 -7.6291 2.00000 114 -7.6177 2.00000 115 -7.5493 2.00000 116 -7.5411 2.00000 117 -7.5288 2.00000 118 -7.5148 2.00000 119 -7.4753 2.00000 120 -7.4626 2.00000 121 -7.3851 2.00000 122 -7.3079 2.00000 123 -7.3066 2.00000 124 -7.1690 2.00000 125 -7.1150 2.00000 126 -7.0802 2.00000 127 -7.0672 2.00000 128 -7.0093 2.00000 129 -6.8995 2.00000 130 -6.8665 2.00000 131 -6.7673 2.00000 132 -6.7546 2.00000 133 -6.7193 2.00000 134 -6.7053 2.00000 135 -6.6609 2.00000 136 -6.6109 2.00000 137 -6.5176 2.00000 138 -6.5002 2.00000 139 -6.4843 2.00000 140 -6.3715 2.00000 141 -6.3635 2.00000 142 -6.3483 2.00000 143 -6.2215 2.00000 144 -6.2147 2.00000 145 -6.0776 2.00000 146 -6.0760 2.00000 147 -5.8860 2.00000 148 -5.8475 2.00000 149 -5.4739 2.00000 150 -5.4341 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2.00000 201 -2.8569 2.00000 202 -2.7805 2.00000 203 -2.7281 2.00000 204 -2.7167 2.00000 205 -2.7034 2.00000 206 -2.6810 2.00000 207 -2.6577 2.00000 208 -2.6365 2.00000 209 -2.5311 2.00000 210 -2.5186 2.00000 211 -2.4107 2.00000 212 -2.3836 2.00000 213 -2.3659 2.00000 214 -2.3538 2.00000 215 -2.2888 2.00000 216 -2.2625 2.00000 217 -2.2487 2.00000 218 -2.2154 2.00000 219 -2.1727 2.00000 220 -2.1224 2.00000 221 -2.0577 2.00000 222 -2.0525 2.00000 223 -2.0284 2.00000 224 -1.9155 2.00000 225 -1.9098 2.00000 226 -1.8953 2.00000 227 -1.8829 2.00000 228 -1.8668 2.00000 229 -1.6766 2.00000 230 -1.6730 2.00000 231 -1.6430 2.00000 232 -1.6396 2.00000 233 -1.6090 2.00000 234 -1.6056 2.00000 235 -1.4970 2.00000 236 -1.4791 2.00000 237 -1.4023 2.00000 238 -1.4009 2.00000 239 -1.3706 2.00000 240 -1.3345 2.00000 241 -1.2980 2.00000 242 -1.2938 2.00000 243 -1.2896 2.00000 244 -1.2875 2.00000 245 -1.2585 2.00000 246 -1.2131 2.00000 247 -1.2112 2.00000 248 -1.1890 2.00000 249 -1.1831 2.00000 250 -1.1450 2.00000 251 -1.1269 2.00000 252 -1.1030 2.00000 253 -1.0939 2.00000 254 -1.0655 2.00000 255 -1.0601 2.00000 256 -1.0504 2.00000 257 -1.0292 2.00000 258 -1.0265 2.00000 259 -1.0149 2.00000 260 -1.0057 2.00000 261 -0.9781 2.00000 262 -0.9662 2.00000 263 -0.9605 2.00000 264 -0.9572 2.00000 265 -0.9480 2.00000 266 -0.9425 2.00000 267 -0.8932 2.00000 268 -0.8750 2.00000 269 -0.8550 2.00000 270 -0.8346 2.00000 271 -0.7943 2.00000 272 -0.7931 2.00000 273 -0.7868 2.00000 274 -0.7641 2.00000 275 -0.7005 2.00000 276 -0.7004 2.00000 277 -0.6847 2.00000 278 -0.6727 2.00000 279 -0.4782 2.00000 280 -0.4690 2.00000 281 4.5084 0.00000 282 5.6536 0.00000 283 5.8226 0.00000 284 6.1588 0.00000 285 6.2626 0.00000 286 6.4189 0.00000 287 6.4970 0.00000 288 6.5258 0.00000 289 6.6648 0.00000 290 6.7784 0.00000 291 6.8586 0.00000 292 6.9583 0.00000 293 7.0091 0.00000 294 7.0509 0.00000 295 7.1614 0.00000 296 7.1863 0.00000 297 7.1873 0.00000 298 7.2954 0.00000 299 7.3778 0.00000 300 7.4834 0.00000 301 7.5234 0.00000 302 7.5453 0.00000 303 7.6146 0.00000 304 7.6154 0.00000 305 7.6192 0.00000 306 7.6346 0.00000 307 7.6671 0.00000 308 7.7587 0.00000 309 7.7694 0.00000 310 7.8342 0.00000 311 7.8467 0.00000 312 7.8639 0.00000 313 7.9073 0.00000 314 7.9755 0.00000 315 7.9869 0.00000 316 8.0039 0.00000 317 8.0159 0.00000 318 8.0209 0.00000 319 8.0587 0.00000 320 8.0820 0.00000 321 8.1151 0.00000 322 8.1251 0.00000 323 8.1759 0.00000 324 8.2488 0.00000 325 8.2831 0.00000 326 8.2916 0.00000 327 8.3162 0.00000 328 8.3536 0.00000 329 8.4112 0.00000 330 8.4649 0.00000 331 8.4841 0.00000 332 8.5116 0.00000 333 8.5470 0.00000 334 8.5476 0.00000 335 8.5607 0.00000 336 8.5861 0.00000 337 8.6436 0.00000 338 8.6452 0.00000 339 8.7216 0.00000 340 8.7408 0.00000 341 8.7752 0.00000 342 8.7792 0.00000 343 8.8140 0.00000 344 8.8179 0.00000 345 8.8305 0.00000 346 8.8834 0.00000 347 8.9137 0.00000 348 8.9484 0.00000 349 8.9752 0.00000 350 9.0538 0.00000 351 9.0795 0.00000 352 9.1051 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1993 2.00000 2 -28.1993 2.00000 3 -27.8787 2.00000 4 -27.8787 2.00000 5 -27.7520 2.00000 6 -27.7520 2.00000 7 -27.7460 2.00000 8 -27.7460 2.00000 9 -23.5402 2.00000 10 -23.5324 2.00000 11 -23.4758 2.00000 12 -23.4710 2.00000 13 -23.2521 2.00000 14 -23.2454 2.00000 15 -23.1904 2.00000 16 -23.1867 2.00000 17 -20.0050 2.00000 18 -19.9817 2.00000 19 -19.9294 2.00000 20 -19.9179 2.00000 21 -19.8916 2.00000 22 -19.8810 2.00000 23 -19.8736 2.00000 24 -19.8632 2.00000 25 -19.7878 2.00000 26 -19.7873 2.00000 27 -19.7692 2.00000 28 -19.7543 2.00000 29 -19.6859 2.00000 30 -19.6851 2.00000 31 -19.6611 2.00000 32 -19.6486 2.00000 33 -19.6422 2.00000 34 -19.6328 2.00000 35 -19.6285 2.00000 36 -19.6183 2.00000 37 -19.3843 2.00000 38 -19.3509 2.00000 39 -19.3176 2.00000 40 -19.3127 2.00000 41 -19.3061 2.00000 42 -19.2974 2.00000 43 -19.2855 2.00000 44 -19.2800 2.00000 45 -19.2656 2.00000 46 -19.2568 2.00000 47 -19.1994 2.00000 48 -19.1894 2.00000 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0.178E-14 -.502E-11 -.124E-10 -.222E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43619 0.00000 3.87873 0.017524 0.000000 -0.001957 5.52823 0.00000 5.46772 -0.017524 0.000000 0.001957 2.91669 0.00000 8.82532 -0.007318 0.000000 0.003952 16.04774 0.00000 0.52113 0.007318 0.000000 -0.003952 22.99951 4.90943 7.77395 0.001321 0.003008 0.010062 15.85881 4.90943 1.34263 -0.001321 0.003008 -0.010062 5.91186 3.07005 1.45757 -0.001321 -0.003008 -0.010062 13.05256 3.07005 7.88888 0.001321 -0.003008 0.010062 9.48221 0.00000 4.67323 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.50873 3.98974 4.73069 0.000000 0.000000 0.000000 14.45569 3.98974 4.61576 0.000000 0.000000 0.000000 19.69684 4.00291 2.13889 0.015221 -0.023361 -0.008698 19.16148 4.00291 6.97770 -0.015221 -0.023361 0.008698 9.21453 3.97657 7.09263 -0.015221 0.023361 0.008698 9.74989 3.97657 2.25382 0.015221 0.023361 -0.008698 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-0.033278 6.75314 0.00000 0.41050 -0.030448 0.000000 0.033278 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5290833561 eV energy without entropy= -689.5290833561 energy(sigma->0) = -689.52908336 d Force = 0.1536985E-02[ 0.113E-02, 0.194E-02] d Energy = 0.1773790E-02-0.237E-03 d Force = 0.6722225E+00[ 0.671E+00, 0.673E+00] d Ewald = 0.3217073E+00 0.351E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001774 1 .order -0.001734 -0.002141 -0.001326 (g-gl).g = 0.905E-02 g.g = 0.134E-01 gl.gl = 0.270E-01 g(Force) = 0.126E-01 g(Stress)= 0.826E-03 ortho =-0.247E-02 gamma = 0.33518 trial = 0.17008 opt step = 0.44694 (harmonic = 0.44694) maximal distance =0.00491684 next E = -689.530123 (d E = -0.00281) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2211849E-04 (-0.7794904E-01) number of electron 559.9999900 magnetization augmentation part 35.1055777 magnetization free energy = -0.677105765596E+03 energy without entropy= -0.677105765596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1470361E-02 (-0.1819449E-02) number of electron 559.9999900 magnetization augmentation part 35.1040259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0963 1.0963 free energy = -0.677107235958E+03 energy without entropy= -0.677107235958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1770816E-03 (-0.4273553E-04) number of electron 559.9999900 magnetization augmentation part 35.1029254 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5197 1.0509 1.9885 free energy = -0.677107058876E+03 energy without entropy= -0.677107058876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.4369419E-04 (-0.2102790E-04) number of electron 559.9999900 magnetization augmentation part 35.1029254 magnetization free energy = -0.677107015182E+03 energy without entropy= -0.677107015182E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4848 2 -35.4848 3 -35.1464 4 -35.1464 5 -35.0222 6 -35.0222 7 -35.0222 8 -35.0222 9 -39.0473 10 -39.1447 11 -38.9976 12 -38.9976 13 -39.0074 14 -39.0074 15 -39.0074 16 -39.0074 17 -95.1065 18 -95.1065 19 -95.1065 20 -95.1065 21 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-0.001031 -0.006633 -0.005994 25.22090 5.96571 6.15132 -0.001031 0.006633 -0.005994 13.63845 5.96571 2.97054 0.001031 0.006633 0.005994 22.67017 3.22014 2.47829 0.017991 -0.023771 0.016418 16.18917 3.22014 6.64357 -0.017991 -0.023771 -0.016418 6.24236 4.76083 6.75688 -0.017991 0.023771 -0.016418 12.72335 4.76083 2.59160 0.017991 0.023771 0.016418 13.18618 0.00000 7.65985 0.028741 -0.000000 0.007807 5.77953 0.00000 1.68864 -0.028741 -0.000000 -0.007807 12.21176 0.00000 8.93566 0.028977 -0.000000 -0.009218 6.75396 0.00000 0.41282 -0.028977 -0.000000 0.009218 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5297461709 eV energy without entropy= -689.5297461709 energy(sigma->0) = -689.52974617 d Force = 0.4344539E-03[-0.969E-03, 0.184E-02] d Energy = 0.6628148E-03-0.228E-03 d Force = 0.1089844E+01[ 0.109E+01, 0.109E+01] d Ewald = 0.5196569E+00 0.570E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.2430672E-03 (-0.6318252E-02) number of electron 559.9999901 magnetization augmentation part 35.1027889 magnetization free energy = -0.677106815809E+03 energy without entropy= -0.677106815809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1226963E-03 (-0.1504137E-03) number of electron 559.9999901 magnetization augmentation part 35.1032852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0375 1.0375 free energy = -0.677106938505E+03 energy without entropy= -0.677106938505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.1645540E-04 (-0.2780220E-05) number of electron 559.9999901 magnetization augmentation part 35.1032852 magnetization free energy = -0.677106922050E+03 energy without entropy= -0.677106922050E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4853 2 -35.4853 3 -35.1461 4 -35.1461 5 -35.0220 6 -35.0220 7 -35.0220 8 -35.0220 9 -39.0476 10 -39.1435 11 -38.9978 12 -38.9978 13 -39.0071 14 -39.0071 15 -39.0071 16 -39.0071 17 -95.1057 18 -95.1057 19 -95.1057 20 -95.1057 21 -94.8388 22 -94.8388 23 -94.8388 24 -94.8388 25 -93.8536 26 -93.8536 27 -93.3352 28 -93.3352 29 -93.2165 30 -93.2165 31 -93.2165 32 -93.2165 33 -74.3943 34 -74.3943 35 -74.3943 36 -74.3943 37 -74.5912 38 -74.5912 39 -74.5912 40 -74.5912 41 -74.5942 42 -74.5942 43 -74.5942 44 -74.5942 45 -74.7774 46 -74.7774 47 -74.7774 48 -74.7774 49 -74.5957 50 -74.5957 51 -74.5957 52 -74.5957 53 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----------------------------------------------------------------------------------------------- -.857E-10 -.899E-10 0.143E-09 -.666E-12 -.994E-13 0.142E-12 0.000E+00 0.622E-14 -.231E-13 0.476E-10 -.667E-11 -.113E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43614 0.00000 3.87902 0.017604 -0.000000 -0.002243 5.52921 0.00000 5.46888 -0.017604 -0.000000 0.002243 2.91791 0.00000 8.82656 -0.006208 -0.000000 0.003667 16.04743 0.00000 0.52135 0.006208 -0.000000 -0.003667 22.99955 4.91069 7.77547 0.000757 0.001909 0.012117 15.85951 4.91069 1.34489 -0.000757 0.001909 -0.012117 5.91265 3.06987 1.45867 -0.000757 -0.001909 -0.012117 13.05269 3.06987 7.88924 0.000757 -0.001909 0.012117 9.48267 0.00000 4.67395 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50925 3.99028 4.73084 0.000000 -0.000000 -0.000000 14.45610 3.99028 4.61707 0.000000 -0.000000 -0.000000 19.69677 4.00343 2.14066 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-0.010005 0.022084 -0.011769 12.72314 4.76073 2.59113 0.010005 0.022084 0.011769 13.18609 0.00000 7.65963 0.022273 -0.000000 0.009735 5.77925 0.00000 1.68827 -0.022273 -0.000000 -0.009735 12.21162 0.00000 8.93574 0.029191 -0.000000 -0.015925 6.75372 0.00000 0.41216 -0.029191 -0.000000 0.015925 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5298328151 eV energy without entropy= -689.5298328151 energy(sigma->0) = -689.52983282 d Force = 0.1490065E-03[ 0.230E-04, 0.275E-03] d Energy = 0.8664420E-04 0.624E-04 d Force =-0.3092436E+00[-0.309E+00,-0.309E+00] d Ewald =-0.1472185E+00-0.162E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2881749E-02 (-0.1469718E-01) number of electron 559.9999900 magnetization augmentation part 35.1069313 magnetization free energy = -0.677109820254E+03 energy without entropy= -0.677109820254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2191536E-03 (-0.3443551E-03) number of electron 559.9999900 magnetization augmentation part 35.1029827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0453 1.0453 free energy = -0.677110039407E+03 energy without entropy= -0.677110039407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.3487898E-04 (-0.8635794E-05) number of electron 559.9999900 magnetization augmentation part 35.1029827 magnetization free energy = -0.677110004528E+03 energy without entropy= -0.677110004528E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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----------------------------------------------------------------------------------- 13.43692 0.00000 3.87915 0.017624 0.000000 -0.002705 5.52981 0.00000 5.46957 -0.017624 0.000000 0.002705 2.91863 0.00000 8.82733 -0.006571 0.000000 0.005663 16.04810 0.00000 0.52138 0.006571 0.000000 -0.005663 23.00066 4.91164 7.77641 0.000690 0.002007 0.011230 15.86064 4.91164 1.34596 -0.000690 0.002007 -0.011230 5.91336 3.06990 1.45914 -0.000690 -0.002007 -0.011230 13.05338 3.06990 7.88958 0.000690 -0.002007 0.011230 9.48337 0.00000 4.67436 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.50973 3.99077 4.73094 0.000000 0.000000 -0.000000 14.45701 3.99077 4.61777 0.000000 0.000000 -0.000000 19.69785 4.00368 2.14148 0.017876 -0.022290 -0.007648 19.16345 4.00368 6.98089 -0.017876 -0.022290 0.007648 9.21617 3.97786 7.09407 -0.017876 0.022290 0.007648 9.75057 3.97786 2.25465 0.017876 0.022290 -0.007648 21.32671 5.24793 4.69899 -0.031240 -0.017169 0.005358 17.53459 5.24793 4.42338 0.031240 -0.017169 -0.005358 7.58730 2.73361 4.53655 0.031240 0.017169 -0.005358 11.37943 2.73361 4.81216 -0.031240 0.017169 0.005358 17.03649 2.74665 9.26715 0.012336 0.025002 0.002751 21.82481 2.74665 -0.14478 -0.012336 0.025002 -0.002751 11.87752 5.23488 -0.03160 -0.012336 -0.025002 -0.002751 7.08921 5.23488 9.38032 0.012336 -0.025002 0.002751 3.94595 0.00000 2.52598 0.005163 0.000000 -0.014929 15.02078 0.00000 6.82274 -0.005163 0.000000 0.014929 2.20547 0.00000 5.70028 0.032900 0.000000 0.029226 16.76126 0.00000 3.64844 -0.032900 0.000000 -0.029226 23.43670 6.18944 1.02772 0.002208 0.002150 -0.007578 15.42460 6.18944 8.09465 -0.002208 0.002150 0.007578 5.47731 1.79210 8.20782 -0.002208 -0.002150 0.007578 13.48942 1.79210 1.14089 0.002208 -0.002150 -0.007578 20.43537 3.86493 8.56573 0.007226 -0.010731 -0.010733 18.42593 3.86493 0.55664 -0.007226 -0.010731 0.010733 8.47865 4.11660 0.66981 -0.007226 0.010731 0.010733 10.48808 4.11660 8.67890 0.007226 0.010731 -0.010733 20.92791 4.14097 3.80276 0.023326 0.006583 0.014579 17.93339 4.14097 5.31962 -0.023326 0.006583 -0.014579 7.98611 3.84057 5.43279 -0.023326 -0.006583 -0.014579 10.98063 3.84057 3.91593 0.023326 -0.006583 0.014579 20.73591 5.06044 6.03858 0.015893 0.022156 0.011580 18.12539 5.06044 3.08380 -0.015893 0.022156 -0.011580 8.17811 2.92110 3.19697 -0.015893 -0.022156 -0.011580 10.78862 2.92110 6.15175 0.015893 -0.022156 0.011580 20.88494 6.56049 4.10715 0.018076 -0.017469 0.022638 17.97636 6.56049 5.01522 -0.018076 -0.017469 -0.022638 8.02907 1.42104 5.12839 -0.018076 0.017469 -0.022638 10.93766 1.42104 4.22032 0.018076 0.017469 0.022638 20.37191 1.45084 8.84561 0.003901 -0.010642 0.015199 18.48938 1.45084 0.27676 -0.003901 -0.010642 -0.015199 8.54210 6.53069 0.38993 -0.003901 0.010642 -0.015199 10.42463 6.53069 8.95879 0.003901 0.010642 0.015199 21.29101 2.94322 1.23296 0.002282 -0.004270 -0.005480 17.57028 2.94322 7.88941 -0.002282 -0.004270 0.005480 7.62300 5.03831 8.00259 -0.002282 0.004270 0.005480 11.34373 5.03831 1.34613 0.002282 0.004270 -0.005480 22.81257 5.32052 4.81542 0.005527 0.007061 -0.006688 16.04873 5.32052 4.30695 -0.005527 0.007061 0.006688 6.10145 2.66101 4.42013 -0.005527 -0.007061 0.006688 12.86529 2.66101 4.92859 0.005527 -0.007061 -0.006688 3.39997 2.68206 0.09478 -0.003715 -0.008773 0.012621 15.56677 2.68206 9.25394 0.003715 -0.008773 -0.012621 25.51405 5.29948 9.14077 0.003715 0.008773 -0.012621 13.34725 5.29948 -0.01839 -0.003715 0.008773 0.012621 0.79901 0.00000 1.90889 0.002157 0.000000 0.011740 18.16772 0.00000 7.43982 -0.002157 0.000000 -0.011740 10.00242 0.00000 6.64012 0.011415 0.000000 -0.034316 8.96431 0.00000 2.70859 -0.011415 0.000000 0.034316 3.63806 2.70511 6.08762 -0.022342 -0.006809 0.014590 15.32867 2.70511 3.26110 0.022342 -0.006809 -0.014590 25.27595 5.27642 3.14793 0.022342 0.006809 -0.014590 13.58534 5.27642 5.97444 -0.022342 0.006809 0.014590 20.43827 5.81937 1.45851 -0.016250 0.004402 0.029563 18.42303 5.81937 7.66386 0.016250 0.004402 -0.029563 8.47575 2.16217 7.77703 0.016250 -0.004402 -0.029563 10.49099 2.16217 1.57168 -0.016250 -0.004402 0.029563 19.80003 2.16103 6.23148 0.005003 0.042812 -0.028488 19.06126 2.16103 2.89090 -0.005003 0.042812 0.028488 9.11398 5.82051 3.00407 -0.005003 -0.042812 0.028488 9.85275 5.82051 6.34465 0.005003 -0.042812 -0.028488 3.61596 2.99768 3.17474 -0.022780 -0.004885 -0.010456 15.35077 2.99768 6.17397 0.022780 -0.004885 0.010456 25.29806 4.98386 6.06080 0.022780 0.004885 0.010456 13.56324 4.98386 3.06157 -0.022780 0.004885 -0.010456 12.24035 0.00000 7.95498 0.011306 0.000000 -0.020257 6.72638 0.00000 1.39373 -0.011306 0.000000 0.020257 1.76983 0.00000 2.07113 -0.036737 0.000000 0.000448 17.19690 0.00000 7.27758 0.036737 0.000000 -0.000448 0.37999 0.00000 2.78505 -0.019985 0.000000 0.030989 18.58674 0.00000 6.56366 0.019985 0.000000 -0.030989 10.91722 0.00000 7.04425 -0.015701 0.000000 0.017050 8.04952 0.00000 2.30446 0.015701 0.000000 -0.017050 9.40811 0.00000 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2.05395 3.60149 -0.003761 0.023212 -0.000008 8.45491 5.92759 3.71466 -0.003761 -0.023212 -0.000008 10.51182 5.92759 5.63406 0.003761 -0.023212 0.000008 20.15594 1.68975 7.02361 -0.003709 -0.034275 0.008715 18.70536 1.68975 2.09877 0.003709 -0.034275 -0.008715 8.75807 6.29179 2.21194 0.003709 0.034275 -0.008715 10.20866 6.29179 7.13678 -0.003709 0.034275 0.008715 3.69177 2.01534 3.08404 0.000665 0.003008 0.006372 15.27496 2.01534 6.26468 -0.000665 0.003008 -0.006372 25.22224 5.96620 6.15151 -0.000665 -0.003008 -0.006372 13.63906 5.96620 2.97086 0.000665 -0.003008 0.006372 22.67142 3.22020 2.47870 0.006180 -0.019806 0.009498 16.18988 3.22020 6.64367 -0.006180 -0.019806 -0.009498 6.24259 4.76133 6.75684 -0.006180 0.019806 -0.009498 12.72414 4.76133 2.59187 0.006180 0.019806 0.009498 13.18705 0.00000 7.66005 0.030611 0.000000 0.005443 5.77968 0.00000 1.68867 -0.030611 0.000000 -0.005443 12.21266 0.00000 8.93551 0.027715 0.000000 -0.007672 6.75407 0.00000 0.41321 -0.027715 0.000000 0.007672 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5311571618 eV energy without entropy= -689.5311571618 energy(sigma->0) = -689.53115716 d Force = 0.1206511E-02[ 0.102E-02, 0.139E-02] d Energy = 0.1324347E-02-0.118E-03 d Force =-0.2601255E+00[-0.260E+00,-0.260E+00] d Ewald =-0.1213275E+01 0.953E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001324 1 .order -0.001321 -0.001490 -0.001152 (g-gl).g = 0.691E-02 g.g = 0.709E-02 gl.gl = 0.134E-01 g(Force) = 0.679E-02 g(Stress)= 0.302E-03 ortho = 0.264E-04 gamma = 0.51483 trial = 0.20973 opt step = 0.83893 (harmonic = 0.92434) maximal distance =0.00561768 next E = -689.533116 (d E = -0.00328) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5398973E-02 (-0.1303088E+00) number of electron 559.9999898 magnetization augmentation part 35.1123205 magnetization free energy = -0.677115438380E+03 energy without entropy= -0.677115438380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1785163E-02 (-0.2939193E-02) number of electron 559.9999898 magnetization augmentation part 35.1007073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0765 1.0765 free energy = -0.677117223544E+03 energy without entropy= -0.677117223544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3028270E-03 (-0.8914982E-04) number of electron 559.9999898 magnetization augmentation part 35.0967953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3720 1.0913 1.6526 free energy = -0.677116920717E+03 energy without entropy= -0.677116920717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.8093692E-04 (-0.2914657E-04) number of electron 559.9999898 magnetization augmentation part 35.0967953 magnetization free energy = -0.677116839780E+03 energy without entropy= -0.677116839780E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4878 2 -35.4878 3 -35.1441 4 -35.1441 5 -35.0210 6 -35.0210 7 -35.0210 8 -35.0210 9 -39.0641 10 -39.1519 11 -38.9960 12 -38.9960 13 -39.0174 14 -39.0174 15 -39.0174 16 -39.0174 17 -95.1085 18 -95.1085 19 -95.1085 20 -95.1085 21 -94.8419 22 -94.8419 23 -94.8419 24 -94.8419 25 -93.8486 26 -93.8486 27 -93.3417 28 -93.3417 29 -93.2198 30 -93.2198 31 -93.2198 32 -93.2198 33 -74.4126 34 -74.4126 35 -74.4126 36 -74.4126 37 -74.6024 38 -74.6024 39 -74.6024 40 -74.6024 41 -74.5901 42 -74.5901 43 -74.5901 44 -74.5901 45 -74.7894 46 -74.7894 47 -74.7894 48 -74.7894 49 -74.5930 50 -74.5930 51 -74.5930 52 -74.5930 53 -74.4939 54 -74.4939 55 -74.4939 56 -74.4939 57 -74.6765 58 -74.6765 59 -74.6765 60 -74.6765 61 -74.1589 62 -74.1589 63 -74.1589 64 -74.1589 65 -75.1432 66 -75.1432 67 -74.8214 68 -74.8214 69 -75.0654 70 -75.0654 71 -75.0654 72 -75.0654 73 -74.8383 74 -74.8383 75 -74.8383 76 -74.8383 77 -75.2316 78 -75.2316 79 -75.2316 80 -75.2316 81 -75.1058 82 -75.1058 83 -75.1058 84 -75.1058 85 -75.0374 86 -75.0374 87 -38.6823 88 -38.6823 89 -39.0195 90 -39.0195 91 -37.9871 92 -37.9871 93 -38.9199 94 -38.9199 95 -38.2178 96 -38.2177 97 -38.2178 98 -38.2177 99 -38.5219 100 -38.5219 101 -38.5219 102 -38.5219 103 -38.2459 104 -38.2459 105 -38.2459 106 -38.2459 107 -38.4857 108 -38.4857 109 -38.4857 110 -38.4857 111 -39.0082 112 -39.0082 113 -39.0082 114 -39.0082 115 -38.6780 116 -38.6780 117 -38.6780 118 -38.6780 119 -38.5950 120 -38.5950 121 -38.5950 122 -38.5950 123 -38.4618 124 -38.4617 125 -38.4618 126 -38.4617 127 -38.5717 128 -38.5717 129 -38.7103 130 -38.7103 E-fermi : -0.2116 XC(G=0): -8.5602 alpha+bet : -7.7542 Fermi energy: -0.2116102011 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2058 2.00000 2 -28.2058 2.00000 3 -27.8780 2.00000 4 -27.8779 2.00000 5 -27.7511 2.00000 6 -27.7510 2.00000 7 -27.7451 2.00000 8 -27.7451 2.00000 9 -23.5348 2.00000 10 -23.5255 2.00000 11 -23.4688 2.00000 12 -23.4655 2.00000 13 -23.2472 2.00000 14 -23.2415 2.00000 15 -23.1866 2.00000 16 -23.1820 2.00000 17 -20.0242 2.00000 18 -20.0013 2.00000 19 -19.9543 2.00000 20 -19.9377 2.00000 21 -19.9116 2.00000 22 -19.8899 2.00000 23 -19.8744 2.00000 24 -19.8690 2.00000 25 -19.7832 2.00000 26 -19.7830 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2.01590 6.26564 -0.001829 0.034677 -0.008672 25.22750 5.96859 6.15427 -0.001829 -0.034677 -0.008672 13.64053 5.96859 2.97414 0.001829 -0.034677 0.008672 22.67569 3.22135 2.48275 -0.004953 -0.013133 0.002397 16.19234 3.22135 6.64566 0.004953 -0.013133 -0.002397 6.24377 4.76313 6.75703 0.004953 0.013133 -0.002397 12.72712 4.76313 2.59412 -0.004953 0.013133 0.002397 13.18993 0.00000 7.66128 0.056935 -0.000000 -0.008748 5.78096 0.00000 1.68986 -0.056935 -0.000000 0.008748 12.21579 0.00000 8.93479 0.023408 -0.000000 0.016855 6.75511 0.00000 0.41636 -0.023408 -0.000000 -0.016855 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5327133535 eV energy without entropy= -689.5327133535 energy(sigma->0) = -689.53271335 d Force = 0.1217180E-02[-0.627E-03, 0.306E-02] d Energy = 0.1556192E-02-0.339E-03 d Force =-0.7800753E+00[-0.779E+00,-0.781E+00] d Ewald =-0.3637173E+01 0.286E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.2436565E-02 (-0.9910337E-02) number of electron 559.9999898 magnetization augmentation part 35.1019874 magnetization free energy = -0.677119357281E+03 energy without entropy= -0.677119357281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1246510E-03 (-0.2189463E-03) number of electron 559.9999898 magnetization augmentation part 35.0987684 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0162 1.0162 free energy = -0.677119481932E+03 energy without entropy= -0.677119481932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.2247202E-04 (-0.4922971E-05) number of electron 559.9999898 magnetization augmentation part 35.0987684 magnetization free energy = -0.677119459460E+03 energy without entropy= -0.677119459460E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4886 2 -35.4886 3 -35.1441 4 -35.1441 5 -35.0212 6 -35.0212 7 -35.0212 8 -35.0212 9 -39.0665 10 -39.1544 11 -38.9965 12 -38.9965 13 -39.0194 14 -39.0194 15 -39.0194 16 -39.0194 17 -95.1096 18 -95.1096 19 -95.1096 20 -95.1096 21 -94.8434 22 -94.8434 23 -94.8434 24 -94.8434 25 -93.8485 26 -93.8485 27 -93.3427 28 -93.3427 29 -93.2207 30 -93.2207 31 -93.2207 32 -93.2207 33 -74.4149 34 -74.4149 35 -74.4149 36 -74.4149 37 -74.6053 38 -74.6054 39 -74.6053 40 -74.6054 41 -74.5927 42 -74.5927 43 -74.5927 44 -74.5927 45 -74.7882 46 -74.7882 47 -74.7882 48 -74.7882 49 -74.5910 50 -74.5910 51 -74.5910 52 -74.5910 53 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alpha+bet : -7.7533 Fermi energy: -0.2124051707 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2063 2.00000 2 -28.2063 2.00000 3 -27.8777 2.00000 4 -27.8777 2.00000 5 -27.7510 2.00000 6 -27.7510 2.00000 7 -27.7451 2.00000 8 -27.7450 2.00000 9 -23.5356 2.00000 10 -23.5263 2.00000 11 -23.4695 2.00000 12 -23.4662 2.00000 13 -23.2479 2.00000 14 -23.2421 2.00000 15 -23.1873 2.00000 16 -23.1828 2.00000 17 -20.0248 2.00000 18 -20.0019 2.00000 19 -19.9545 2.00000 20 -19.9379 2.00000 21 -19.9130 2.00000 22 -19.8913 2.00000 23 -19.8754 2.00000 24 -19.8700 2.00000 25 -19.7847 2.00000 26 -19.7845 2.00000 27 -19.7840 2.00000 28 -19.7669 2.00000 29 -19.6751 2.00000 30 -19.6678 2.00000 31 -19.6632 2.00000 32 -19.6560 2.00000 33 -19.6559 2.00000 34 -19.6282 2.00000 35 -19.6224 2.00000 36 -19.6143 2.00000 37 -19.3946 2.00000 38 -19.3462 2.00000 39 -19.3372 2.00000 40 -19.3278 2.00000 41 -19.3043 2.00000 42 -19.3029 2.00000 43 -19.2803 2.00000 44 -19.2740 2.00000 45 -19.2603 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----------------------------------------------------------------------------------------------- -.114E-09 -.116E-09 -.261E-09 0.764E-13 -.117E-12 -.284E-13 0.160E-13 0.355E-14 -.107E-13 -.462E-11 -.366E-11 0.450E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44009 0.00000 3.87966 0.015731 -0.000000 0.001315 5.53210 0.00000 5.47217 -0.015731 -0.000000 -0.001315 2.92137 0.00000 8.83028 -0.006110 -0.000000 0.005836 16.05082 0.00000 0.52155 0.006110 -0.000000 -0.005836 23.00512 4.91526 7.78008 0.004406 0.000061 0.010960 15.86506 4.91526 1.35001 -0.004406 0.000061 -0.010960 5.91606 3.07006 1.46088 -0.004406 -0.000061 -0.010960 13.05613 3.07006 7.89095 0.004406 -0.000061 0.010960 9.48610 0.00000 4.67592 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.51160 3.99266 4.73135 0.000000 -0.000000 -0.000000 14.46059 3.99266 4.62048 0.000000 -0.000000 -0.000000 19.70221 4.00457 2.14463 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1.79331 1.14308 -0.000351 -0.004618 -0.003740 20.44067 3.86622 8.56909 0.001861 -0.012633 0.004809 18.42951 3.86622 0.56100 -0.001861 -0.012633 -0.004809 8.48051 4.11910 0.67187 -0.001861 0.012633 -0.004809 10.49168 4.11910 8.67996 0.001861 0.012633 0.004809 20.93233 4.14256 3.80700 0.002738 0.007243 0.017923 17.93784 4.14256 5.32308 -0.002738 0.007243 -0.017923 7.98885 3.84276 5.43395 -0.002738 -0.007243 -0.017923 10.98334 3.84276 3.91788 0.002738 -0.007243 0.017923 20.74073 5.06484 6.04414 0.022074 0.011804 -0.037327 18.12945 5.06484 3.08595 -0.022074 0.011804 0.037327 8.18046 2.92048 3.19682 -0.022074 -0.011804 0.037327 10.79173 2.92048 6.15501 0.022074 -0.011804 -0.037327 20.88971 6.56279 4.11161 -0.005870 0.005054 0.005112 17.98047 6.56279 5.01848 0.005870 0.005054 -0.005112 8.03148 1.42253 5.12935 0.005870 -0.005054 -0.005112 10.94071 1.42253 4.22248 -0.005870 -0.005054 0.005112 20.37935 1.45123 8.85169 -0.010839 0.005477 0.003754 18.49083 1.45123 0.27840 0.010839 0.005477 -0.003754 8.54184 6.53409 0.38927 0.010839 -0.005477 -0.003754 10.43035 6.53409 8.96256 -0.010839 -0.005477 0.003754 21.29649 2.94350 1.23942 -0.026044 0.020956 -0.000461 17.57369 2.94350 7.89067 0.026044 0.020956 0.000461 7.62470 5.04182 8.00154 0.026044 -0.020956 0.000461 11.34749 5.04182 1.35029 -0.026044 -0.020956 -0.000461 22.81717 5.32282 4.81764 -0.026536 0.001411 -0.003000 16.05301 5.32282 4.31245 0.026536 0.001411 0.003000 6.10401 2.66250 4.42332 0.026536 -0.001411 0.003000 12.86818 2.66250 4.92851 -0.026536 -0.001411 -0.003000 3.40098 2.68376 0.09656 -0.039836 0.011038 -0.000260 15.57122 2.68376 9.25527 0.039836 0.011038 0.000260 25.52021 5.30156 9.14440 0.039836 -0.011038 0.000260 13.34997 5.30156 -0.01431 -0.039836 -0.011038 -0.000260 0.79620 0.00000 1.91135 -0.085519 -0.000000 0.054391 18.17600 0.00000 7.44048 0.085519 -0.000000 -0.054391 10.00534 0.00000 6.64081 -0.041295 -0.000000 -0.047040 8.96685 0.00000 2.71102 0.041295 -0.000000 0.047040 3.63874 2.70770 6.08882 -0.024752 -0.063389 0.032021 15.33345 2.70770 3.26301 0.024752 -0.063389 -0.032021 25.28245 5.27762 3.15214 0.024752 0.063389 -0.032021 13.58773 5.27762 5.97795 -0.024752 0.063389 0.032021 20.44134 5.82144 1.46267 -0.014297 -0.004066 0.010977 18.42883 5.82144 7.66742 0.014297 -0.004066 -0.010977 8.47984 2.16388 7.77829 0.014297 0.004066 -0.010977 10.49235 2.16388 1.57354 -0.014297 0.004066 0.010977 19.80908 2.16470 6.23417 -0.036799 0.047254 0.007848 19.06110 2.16470 2.89592 0.036799 0.047254 -0.007848 9.11210 5.82062 3.00679 0.036799 -0.047254 -0.007848 9.86009 5.82062 6.34504 -0.036799 -0.047254 0.007848 3.61769 2.99948 3.17530 -0.005115 -0.043238 -0.003264 15.35450 2.99948 6.17653 0.005115 -0.043238 0.003264 25.30349 4.98584 6.06566 0.005115 0.043238 0.003264 13.56669 4.98584 3.06443 -0.005115 0.043238 -0.003264 12.24452 0.00000 7.95471 -0.008297 -0.000000 -0.027143 6.72768 0.00000 1.39712 0.008297 -0.000000 0.027143 1.76572 0.00000 2.07351 0.016024 -0.000000 0.013139 17.20647 0.00000 7.27832 -0.016024 -0.000000 -0.013139 0.37545 0.00000 2.78814 0.013783 -0.000000 -0.027949 18.59674 0.00000 6.56369 -0.013783 -0.000000 0.027949 10.91900 0.00000 7.04364 0.037681 -0.000000 0.035662 8.05319 0.00000 2.30819 -0.037681 -0.000000 -0.035662 9.41160 0.00000 7.40979 -0.006213 -0.000000 0.000133 9.56059 0.00000 1.94204 0.006213 -0.000000 -0.000133 4.24817 2.39765 6.82808 -0.026478 0.035470 -0.018185 14.72402 2.39765 2.52375 0.026478 0.035470 0.018185 24.67302 5.58766 2.41288 0.026478 -0.035470 0.018185 14.19716 5.58766 6.71721 -0.026478 -0.035470 -0.018185 3.09328 1.91473 5.84255 0.041355 0.038475 0.021929 15.87891 1.91473 3.50928 -0.041355 0.038475 -0.021929 25.82790 6.07058 3.39841 -0.041355 -0.038475 -0.021929 13.04227 6.07058 5.73168 0.041355 -0.038475 0.021929 21.32979 5.76770 1.03192 -0.012319 -0.001778 0.001416 17.54038 5.76770 8.09817 0.012319 -0.001778 -0.001416 7.59139 2.21761 8.20904 0.012319 0.001778 -0.001416 11.38080 2.21761 1.14279 -0.012319 0.001778 0.001416 20.63146 6.27158 2.32134 -0.004034 -0.023612 0.020120 18.23872 6.27158 6.80875 0.004034 -0.023612 -0.020120 8.28972 1.71374 6.91962 0.004034 0.023612 -0.020120 10.68247 1.71374 2.43221 -0.004034 0.023612 0.020120 20.46766 2.05991 5.52427 0.037346 0.018383 -0.036119 18.40252 2.05991 3.60582 -0.037346 0.018383 0.036119 8.45353 5.92540 3.71669 -0.037346 -0.018383 0.036119 10.51867 5.92540 5.63514 0.037346 -0.018383 -0.036119 20.16339 1.69030 7.02484 0.002031 -0.033437 0.013234 18.70679 1.69030 2.10525 -0.002031 -0.033437 -0.013234 8.75779 6.29502 2.21612 -0.002031 0.033437 -0.013234 10.21440 6.29502 7.13571 0.002031 0.033437 0.013234 3.69207 2.01620 3.08594 0.002783 0.029963 0.007942 15.28013 2.01620 6.26589 -0.002783 0.029963 -0.007942 25.22912 5.96911 6.15502 -0.002783 -0.029963 -0.007942 13.64106 5.96911 2.97507 0.002783 -0.029963 0.007942 22.67700 3.22162 2.48388 -0.007801 -0.011918 0.000575 16.19318 3.22162 6.64621 0.007801 -0.011918 -0.000575 6.24418 4.76369 6.75708 0.007801 0.011918 -0.000575 12.72801 4.76369 2.59475 -0.007801 0.011918 0.000575 13.19107 0.00000 7.66160 0.054639 -0.000000 -0.011219 5.78112 0.00000 1.69023 -0.054639 -0.000000 0.011219 12.21684 0.00000 8.93470 0.021485 -0.000000 0.016224 6.75535 0.00000 0.41713 -0.021485 -0.000000 -0.016224 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5336977418 eV energy without entropy= -689.5336977418 energy(sigma->0) = -689.53369774 d Force = 0.9135955E-03[ 0.895E-03, 0.932E-03] d Energy = 0.9843883E-03-0.708E-04 d Force =-0.8594548E+00[-0.859E+00,-0.860E+00] d Ewald =-0.1712734E+01 0.853E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000984 1 .order -0.000966 -0.000982 -0.000950 (g-gl).g = 0.133E-01 g.g = 0.126E-01 gl.gl = 0.709E-02 g(Force) = 0.126E-01 g(Stress)= 0.629E-04 ortho =-0.728E-03 gamma = 1.88237 trial = 0.08712 opt step = 0.34846 (harmonic = 2.69471) maximal distance =0.00435495 next E = -689.547894 (d E = -0.01518) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6235980E-02 (-0.8876940E-01) number of electron 559.9999896 magnetization augmentation part 35.1093052 magnetization free energy = -0.677125717912E+03 energy without entropy= -0.677125717912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1087830E-02 (-0.1932816E-02) number of electron 559.9999896 magnetization augmentation part 35.0987245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9941 0.9941 free energy = -0.677126805742E+03 energy without entropy= -0.677126805742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1995250E-03 (-0.4981998E-04) number of electron 559.9999896 magnetization augmentation part 35.0960965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3843 1.0674 1.7012 free energy = -0.677126606217E+03 energy without entropy= -0.677126606217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.5122234E-04 (-0.2388849E-04) number of electron 559.9999896 magnetization augmentation part 35.0960965 magnetization free energy = -0.677126554995E+03 energy without entropy= -0.677126554995E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4883 2 -35.4883 3 -35.1448 4 -35.1448 5 -35.0233 6 -35.0233 7 -35.0233 8 -35.0233 9 -39.0657 10 -39.1622 11 -39.0031 12 -39.0031 13 -39.0230 14 -39.0230 15 -39.0230 16 -39.0230 17 -95.1076 18 -95.1076 19 -95.1076 20 -95.1076 21 -94.8445 22 -94.8445 23 -94.8445 24 -94.8445 25 -93.8473 26 -93.8473 27 -93.3445 28 -93.3445 29 -93.2219 30 -93.2219 31 -93.2219 32 -93.2219 33 -74.4188 34 -74.4188 35 -74.4188 36 -74.4188 37 -74.6062 38 -74.6062 39 -74.6062 40 -74.6062 41 -74.5962 42 -74.5962 43 -74.5962 44 -74.5962 45 -74.7827 46 -74.7827 47 -74.7827 48 -74.7827 49 -74.5914 50 -74.5914 51 -74.5914 52 -74.5914 53 -74.4945 54 -74.4945 55 -74.4945 56 -74.4945 57 -74.6720 58 -74.6720 59 -74.6720 60 -74.6720 61 -74.1650 62 -74.1650 63 -74.1650 64 -74.1650 65 -75.1509 66 -75.1509 67 -74.8298 68 -74.8298 69 -75.0701 70 -75.0701 71 -75.0701 72 -75.0701 73 -74.8432 74 -74.8432 75 -74.8432 76 -74.8432 77 -75.2391 78 -75.2391 79 -75.2391 80 -75.2391 81 -75.1105 82 -75.1105 83 -75.1105 84 -75.1105 85 -75.0397 86 -75.0397 87 -38.6869 88 -38.6869 89 -39.0370 90 -39.0370 91 -37.9932 92 -37.9932 93 -38.9248 94 -38.9248 95 -38.2238 96 -38.2237 97 -38.2238 98 -38.2237 99 -38.5340 100 -38.5341 101 -38.5340 102 -38.5341 103 -38.2480 104 -38.2480 105 -38.2480 106 -38.2480 107 -38.4975 108 -38.4975 109 -38.4975 110 -38.4975 111 -39.0101 112 -39.0101 113 -39.0101 114 -39.0101 115 -38.6771 116 -38.6770 117 -38.6771 118 -38.6770 119 -38.6035 120 -38.6035 121 -38.6035 122 -38.6035 123 -38.4682 124 -38.4682 125 -38.4682 126 -38.4682 127 -38.5698 128 -38.5698 129 -38.7112 130 -38.7112 E-fermi : -0.2141 XC(G=0): -8.5580 alpha+bet : -7.7505 Fermi energy: -0.2140889666 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2062 2.00000 2 -28.2062 2.00000 3 -27.8786 2.00000 4 -27.8786 2.00000 5 -27.7533 2.00000 6 -27.7532 2.00000 7 -27.7474 2.00000 8 -27.7473 2.00000 9 -23.5347 2.00000 10 -23.5255 2.00000 11 -23.4686 2.00000 12 -23.4654 2.00000 13 -23.2487 2.00000 14 -23.2430 2.00000 15 -23.1885 2.00000 16 -23.1839 2.00000 17 -20.0272 2.00000 18 -20.0043 2.00000 19 -19.9560 2.00000 20 -19.9394 2.00000 21 -19.9157 2.00000 22 -19.8940 2.00000 23 -19.8808 2.00000 24 -19.8756 2.00000 25 -19.7903 2.00000 26 -19.7898 2.00000 27 -19.7898 2.00000 28 -19.7721 2.00000 29 -19.6807 2.00000 30 -19.6750 2.00000 31 -19.6683 2.00000 32 -19.6603 2.00000 33 -19.6590 2.00000 34 -19.6325 2.00000 35 -19.6293 2.00000 36 -19.6211 2.00000 37 -19.3945 2.00000 38 -19.3445 2.00000 39 -19.3400 2.00000 40 -19.3306 2.00000 41 -19.3035 2.00000 42 -19.3029 2.00000 43 -19.2848 2.00000 44 -19.2777 2.00000 45 -19.2657 2.00000 46 -19.2602 2.00000 47 -19.2003 2.00000 48 -19.1932 2.00000 49 -19.1739 2.00000 50 -19.1308 2.00000 51 -19.0923 2.00000 52 -19.0746 2.00000 53 -19.0718 2.00000 54 -19.0571 2.00000 55 -19.0201 2.00000 56 -19.0167 2.00000 57 -19.0142 2.00000 58 -18.9980 2.00000 59 -18.9509 2.00000 60 -18.9275 2.00000 61 -18.8928 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2.00000 112 -7.6323 2.00000 113 -7.6215 2.00000 114 -7.6045 2.00000 115 -7.5702 2.00000 116 -7.5450 2.00000 117 -7.5285 2.00000 118 -7.5003 2.00000 119 -7.4597 2.00000 120 -7.4520 2.00000 121 -7.3825 2.00000 122 -7.3064 2.00000 123 -7.3050 2.00000 124 -7.1758 2.00000 125 -7.1196 2.00000 126 -7.0892 2.00000 127 -7.0753 2.00000 128 -7.0088 2.00000 129 -6.8994 2.00000 130 -6.8671 2.00000 131 -6.7669 2.00000 132 -6.7575 2.00000 133 -6.7231 2.00000 134 -6.7059 2.00000 135 -6.6642 2.00000 136 -6.6137 2.00000 137 -6.5176 2.00000 138 -6.5000 2.00000 139 -6.4849 2.00000 140 -6.3736 2.00000 141 -6.3666 2.00000 142 -6.3486 2.00000 143 -6.2259 2.00000 144 -6.2191 2.00000 145 -6.0766 2.00000 146 -6.0747 2.00000 147 -5.8839 2.00000 148 -5.8457 2.00000 149 -5.4827 2.00000 150 -5.4398 2.00000 151 -5.3168 2.00000 152 -5.3017 2.00000 153 -5.0739 2.00000 154 -5.0285 2.00000 155 -5.0146 2.00000 156 -4.9541 2.00000 157 -4.9452 2.00000 158 -4.7915 2.00000 159 -4.6795 2.00000 160 -4.6637 2.00000 161 -4.6594 2.00000 162 -4.5682 2.00000 163 -4.5328 2.00000 164 -4.4866 2.00000 165 -4.4632 2.00000 166 -4.4300 2.00000 167 -4.2817 2.00000 168 -4.2652 2.00000 169 -3.9121 2.00000 170 -3.8384 2.00000 171 -3.8147 2.00000 172 -3.7690 2.00000 173 -3.7408 2.00000 174 -3.7183 2.00000 175 -3.6301 2.00000 176 -3.6061 2.00000 177 -3.5747 2.00000 178 -3.5655 2.00000 179 -3.5262 2.00000 180 -3.4716 2.00000 181 -3.3869 2.00000 182 -3.3850 2.00000 183 -3.3826 2.00000 184 -3.3585 2.00000 185 -3.3140 2.00000 186 -3.3034 2.00000 187 -3.2744 2.00000 188 -3.2429 2.00000 189 -3.2399 2.00000 190 -3.2190 2.00000 191 -3.1623 2.00000 192 -3.1164 2.00000 193 -3.0898 2.00000 194 -3.0662 2.00000 195 -3.0367 2.00000 196 -2.9644 2.00000 197 -2.9638 2.00000 198 -2.9429 2.00000 199 -2.9296 2.00000 200 -2.8743 2.00000 201 -2.8614 2.00000 202 -2.7797 2.00000 203 -2.7269 2.00000 204 -2.7200 2.00000 205 -2.7072 2.00000 206 -2.6837 2.00000 207 -2.6572 2.00000 208 -2.6377 2.00000 209 -2.5353 2.00000 210 -2.5205 2.00000 211 -2.4134 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0.024884 0.021304 -0.025436 18.40275 2.06383 3.60903 -0.024884 0.021304 0.025436 8.45248 5.92399 3.71840 -0.024884 -0.021304 0.025436 10.52360 5.92399 5.63548 0.024884 -0.021304 -0.025436 20.16856 1.69028 7.02592 -0.008099 -0.016169 -0.006836 18.70807 1.69028 2.10922 0.008099 -0.016169 0.006836 8.75779 6.29754 2.21859 0.008099 0.016169 0.006836 10.21828 6.29754 7.13529 -0.008099 0.016169 -0.006836 3.69238 2.01713 3.08723 0.005366 0.015066 0.005857 15.28370 2.01713 6.26665 -0.005366 0.015066 -0.005857 25.23398 5.97069 6.15728 -0.005366 -0.015066 -0.005857 13.64265 5.97069 2.97786 0.005366 -0.015066 0.005857 22.68095 3.22244 2.48728 -0.018280 -0.008275 -0.005337 16.19569 3.22244 6.64786 0.018280 -0.008275 0.005337 6.24541 4.76538 6.75723 0.018280 0.008275 0.005337 12.73067 4.76538 2.59665 -0.018280 0.008275 -0.005337 13.19449 0.00000 7.66256 0.047285 -0.000000 -0.017819 5.78159 0.00000 1.69132 -0.047285 -0.000000 0.017819 12.22002 0.00000 8.93444 0.015343 -0.000000 0.012605 6.75606 0.00000 0.41944 -0.015343 -0.000000 -0.012605 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5358818449 eV energy without entropy= -689.5358818449 energy(sigma->0) = -689.53588184 d Force = 0.1996798E-02[ 0.131E-02, 0.269E-02] d Energy = 0.2184103E-02-0.187E-03 d Force =-0.2576961E+01[-0.258E+01,-0.258E+01] d Ewald =-0.5135013E+01 0.256E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7249331E-02 (-0.3571964E+00) number of electron 559.9999895 magnetization augmentation part 35.1192873 magnetization free energy = -0.677133855549E+03 energy without entropy= -0.677133855549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.4502491E-02 (-0.7849075E-02) number of electron 559.9999895 magnetization augmentation part 35.0977678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9907 0.9907 free energy = -0.677138358039E+03 energy without entropy= -0.677138358039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.8112341E-03 (-0.2012308E-03) number of electron 559.9999895 magnetization augmentation part 35.0921926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3675 1.0725 1.6626 free energy = -0.677137546805E+03 energy without entropy= -0.677137546805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1985992E-03 (-0.9359456E-04) number of electron 559.9999895 magnetization augmentation part 35.0954777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3797 2.0799 1.0296 1.0296 free energy = -0.677137348206E+03 energy without entropy= -0.677137348206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.2089626E-05 (-0.1416085E-04) number of electron 559.9999895 magnetization augmentation part 35.0954777 magnetization free energy = -0.677137346116E+03 energy without entropy= -0.677137346116E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4885 2 -35.4885 3 -35.1479 4 -35.1479 5 -35.0295 6 -35.0295 7 -35.0295 8 -35.0295 9 -39.0618 10 -39.1775 11 -39.0170 12 -39.0170 13 -39.0293 14 -39.0293 15 -39.0293 16 -39.0293 17 -95.1051 18 -95.1051 19 -95.1051 20 -95.1051 21 -94.8489 22 -94.8489 23 -94.8489 24 -94.8489 25 -93.8470 26 -93.8470 27 -93.3498 28 -93.3498 29 -93.2261 30 -93.2261 31 -93.2261 32 -93.2261 33 -74.4263 34 -74.4263 35 -74.4263 36 -74.4263 37 -74.6101 38 -74.6101 39 -74.6101 40 -74.6101 41 -74.6057 42 -74.6057 43 -74.6057 44 -74.6057 45 -74.7679 46 -74.7679 47 -74.7679 48 -74.7679 49 -74.5877 50 -74.5877 51 -74.5877 52 -74.5877 53 -74.4958 54 -74.4958 55 -74.4958 56 -74.4958 57 -74.6639 58 -74.6639 59 -74.6639 60 -74.6639 61 -74.1763 62 -74.1763 63 -74.1763 64 -74.1763 65 -75.1632 66 -75.1632 67 -74.8400 68 -74.8400 69 -75.0786 70 -75.0786 71 -75.0786 72 -75.0786 73 -74.8481 74 -74.8481 75 -74.8481 76 -74.8481 77 -75.2481 78 -75.2481 79 -75.2481 80 -75.2481 81 -75.1186 82 -75.1186 83 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aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2929940 Edisp (eV): -12.39948 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1135.14200 1135.14200 1135.14200 Ewald -5248.87547 -8260.83525 -7136.55590 -0.00000 0.00000 375.44868 Hartree 5969.75241 3959.80177 4410.62772 -0.00010 0.00013 258.89079 E(xc) -2508.76345 -2513.51436 -2509.70156 0.00045 0.00003 1.14581 Local -8984.29383 -4182.49066 -5533.95795 0.00374 -0.00016 -616.35257 n-local -684.95226 -694.62596 -684.10189 0.00383 -0.00243 -2.31655 augment 157.11331 170.78208 155.54064 -0.00055 0.00025 -0.37607 Kinetic 10178.89033 10400.24695 10176.44700 0.06881 -0.00039 -16.83136 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.96303 -14.98424 -13.75478 0.00000 0.00000 0.43248 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5368250851 eV energy without entropy= -689.5368250851 energy(sigma->0) = -689.53682509 d Force = 0.6303845E-03[-0.136E-02, 0.262E-02] d Energy = 0.9432402E-03-0.313E-03 d Force =-0.5146160E+01[-0.514E+01,-0.515E+01] d Ewald =-0.1025487E+02 0.511E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3829091E-02 (-0.4775890E-01) number of electron 559.9999895 magnetization augmentation part 35.0888674 magnetization free energy = -0.677133519115E+03 energy without entropy= -0.677133519115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.5701170E-03 (-0.1056655E-02) number of electron 559.9999895 magnetization augmentation part 35.0972319 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9674 0.9674 free energy = -0.677134089232E+03 energy without entropy= -0.677134089232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1169067E-03 (-0.2631267E-04) number of electron 559.9999895 magnetization augmentation part 35.0989726 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3847 1.0705 1.6990 free energy = -0.677133972326E+03 energy without entropy= -0.677133972326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.2981879E-04 (-0.1391003E-04) number of electron 559.9999895 magnetization augmentation part 35.0989726 magnetization free energy = -0.677133942507E+03 energy without entropy= -0.677133942507E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4877 2 -35.4877 3 -35.1468 4 -35.1468 5 -35.0277 6 -35.0277 7 -35.0277 8 -35.0277 9 -39.0611 10 -39.1730 11 -39.0117 12 -39.0117 13 -39.0261 14 -39.0261 15 -39.0261 16 -39.0261 17 -95.1064 18 -95.1064 19 -95.1064 20 -95.1064 21 -94.8481 22 -94.8481 23 -94.8481 24 -94.8481 25 -93.8482 26 -93.8482 27 -93.3490 28 -93.3490 29 -93.2250 30 -93.2250 31 -93.2250 32 -93.2250 33 -74.4234 34 -74.4234 35 -74.4234 36 -74.4234 37 -74.6092 38 -74.6092 39 -74.6092 40 -74.6092 41 -74.6026 42 -74.6026 43 -74.6026 44 -74.6026 45 -74.7721 46 -74.7721 47 -74.7721 48 -74.7721 49 -74.5878 50 -74.5878 51 -74.5878 52 -74.5878 53 -74.4959 54 -74.4959 55 -74.4959 56 -74.4959 57 -74.6651 58 -74.6651 59 -74.6651 60 -74.6651 61 -74.1724 62 -74.1724 63 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-.150E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44569 0.00000 3.88062 0.005422 0.000000 0.008117 5.53532 0.00000 5.47586 -0.005422 0.000000 -0.008117 2.92538 0.00000 8.83456 -0.003591 0.000000 0.002322 16.05562 0.00000 0.52192 0.003591 0.000000 -0.002322 23.01282 4.92058 7.78583 0.007606 -0.002116 0.010671 15.87201 4.92058 1.35572 -0.007606 -0.002116 -0.010671 5.92010 3.07042 1.46319 -0.007606 0.002116 -0.010671 13.06091 3.07042 7.89330 0.007606 0.002116 0.010671 9.49050 0.00000 4.67824 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51455 3.99550 4.73197 -0.000000 0.000000 -0.000000 14.46646 3.99550 4.62451 -0.000000 0.000000 -0.000000 19.70979 4.00557 2.14939 0.018021 -0.003755 0.007615 19.17503 4.00557 6.99216 -0.018021 -0.003755 -0.007615 9.22312 3.98542 7.09963 -0.018021 0.003755 -0.007615 9.75788 3.98542 2.25686 0.018021 0.003755 0.007615 21.33690 5.25304 4.70948 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6.75697 0.00000 0.42237 -0.007497 0.000000 -0.008564 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5370284762 eV energy without entropy= -689.5370284762 energy(sigma->0) = -689.53702848 d Force = 0.1209431E-03[-0.253E-03, 0.495E-03] d Energy = 0.2033911E-03-0.824E-04 d Force = 0.1878190E+01[ 0.188E+01, 0.188E+01] d Ewald = 0.3747819E+01-0.187E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2900682E-02 (-0.2185047E-01) number of electron 559.9999895 magnetization augmentation part 35.1023969 magnetization free energy = -0.677136873007E+03 energy without entropy= -0.677136873007E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3556349E-03 (-0.5240796E-03) number of electron 559.9999895 magnetization augmentation part 35.0982591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9969 0.9969 free energy = -0.677137228642E+03 energy without entropy= -0.677137228642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5544907E-04 (-0.1203822E-04) number of electron 559.9999895 magnetization augmentation part 35.0982591 magnetization free energy = -0.677137173193E+03 energy without entropy= -0.677137173193E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4904 2 -35.4904 3 -35.1488 4 -35.1488 5 -35.0290 6 -35.0290 7 -35.0290 8 -35.0290 9 -39.0629 10 -39.1772 11 -39.0162 12 -39.0162 13 -39.0262 14 -39.0262 15 -39.0262 16 -39.0262 17 -95.1068 18 -95.1068 19 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15.28984 2.01861 6.26783 -0.010423 -0.015887 -0.002197 25.24239 5.97322 6.16102 -0.010423 0.015887 -0.002197 13.64557 5.97322 2.98260 0.010423 0.015887 0.002197 22.68754 3.22369 2.49291 -0.015135 -0.007480 -0.003287 16.20041 3.22369 6.65072 0.015135 -0.007480 0.003287 6.24786 4.76815 6.75753 0.015135 0.007480 0.003287 12.73499 4.76815 2.59972 -0.015135 0.007480 -0.003287 13.20079 0.00000 7.66382 0.023787 -0.000000 -0.024968 5.78206 0.00000 1.69343 -0.023787 -0.000000 0.024968 12.22559 0.00000 8.93396 0.005448 -0.000000 0.002153 6.75726 0.00000 0.42329 -0.005448 -0.000000 -0.002153 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5386552063 eV energy without entropy= -689.5386552063 energy(sigma->0) = -689.53865521 d Force = 0.1666615E-02[ 0.124E-02, 0.209E-02] d Energy = 0.1626730E-02 0.399E-04 d Force =-0.1980628E+01[-0.198E+01,-0.198E+01] d Ewald =-0.2777365E+01 0.797E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001627 1 .order -0.001673 -0.002066 -0.001281 (g-gl).g = 0.697E-02 g.g = 0.951E-02 gl.gl = 0.126E-01 g(Force) = 0.944E-02 g(Stress)= 0.770E-04 ortho = 0.968E-03 gamma = 0.55142 trial = 0.20568 opt step = 0.54083 (harmonic = 0.54083) maximal distance =0.00455515 next E = -689.539745 (d E = -0.00272) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2751019E-02 (-0.5742379E-01) number of electron 559.9999895 magnetization augmentation part 35.1051761 magnetization free energy = -0.677139979661E+03 energy without entropy= -0.677139979661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.8477086E-03 (-0.1329660E-02) number of electron 559.9999895 magnetization augmentation part 35.0986974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0370 1.0370 free energy = -0.677140827370E+03 energy without entropy= -0.677140827370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1453876E-03 (-0.3765664E-04) number of electron 559.9999895 magnetization augmentation part 35.0980175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 1.0894 1.6705 free energy = -0.677140681982E+03 energy without entropy= -0.677140681982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4820982E-04 (-0.1674561E-04) number of electron 559.9999895 magnetization augmentation part 35.0980175 magnetization free energy = -0.677140633773E+03 energy without entropy= -0.677140633773E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4944 2 -35.4944 3 -35.1494 4 -35.1494 5 -35.0278 6 -35.0278 7 -35.0278 8 -35.0278 9 -39.0654 10 -39.1888 11 -39.0284 12 -39.0284 13 -39.0229 14 -39.0229 15 -39.0229 16 -39.0229 17 -95.1047 18 -95.1047 19 -95.1047 20 -95.1047 21 -94.8462 22 -94.8462 23 -94.8462 24 -94.8462 25 -93.8523 26 -93.8523 27 -93.3537 28 -93.3537 29 -93.2212 30 -93.2212 31 -93.2212 32 -93.2212 33 -74.4127 34 -74.4127 35 -74.4127 36 -74.4127 37 -74.5963 38 -74.5963 39 -74.5963 40 -74.5963 41 -74.5904 42 -74.5904 43 -74.5904 44 -74.5904 45 -74.7767 46 -74.7767 47 -74.7767 48 -74.7767 49 -74.6006 50 -74.6006 51 -74.6006 52 -74.6006 53 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----------------------------------------------------------------------------------------------- -.703E-10 -.982E-10 0.233E-09 -.121E-12 -.138E-13 0.284E-12 0.172E-14 -.888E-15 0.888E-14 -.476E-11 0.238E-10 -.495E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44894 0.00000 3.88119 0.002857 0.000000 0.003350 5.53692 0.00000 5.47730 -0.002857 0.000000 -0.003350 2.92738 0.00000 8.83644 0.001657 0.000000 0.002828 16.05848 0.00000 0.52205 -0.001657 0.000000 -0.002828 23.01739 4.92280 7.78873 0.002636 -0.002887 0.014544 15.87565 4.92280 1.35828 -0.002636 -0.002887 -0.014544 5.92206 3.07041 1.46402 -0.002636 0.002887 -0.014544 13.06380 3.07041 7.89447 0.002636 0.002887 0.014544 9.49293 0.00000 4.67924 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51613 3.99660 4.73211 -0.000000 0.000000 -0.000000 14.46973 3.99660 4.62637 -0.000000 0.000000 -0.000000 19.71451 4.00565 2.15192 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12.73653 4.76916 2.60080 0.012480 0.013843 0.012404 13.20400 0.00000 7.66389 0.001512 0.000000 -0.022190 5.78186 0.00000 1.69460 -0.001512 0.000000 0.022190 12.22812 0.00000 8.93371 0.002207 -0.000000 -0.008702 6.75774 0.00000 0.42478 -0.002207 0.000000 0.008702 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5394951298 eV energy without entropy= -689.5394951298 energy(sigma->0) = -689.53949513 d Force = 0.8451330E-03[-0.334E-03, 0.202E-02] d Energy = 0.8399236E-03 0.521E-05 d Force =-0.3230646E+01[-0.323E+01,-0.323E+01] d Ewald =-0.4527581E+01 0.130E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2146036E-02 (-0.2114608E-01) number of electron 559.9999895 magnetization augmentation part 35.1025954 magnetization free energy = -0.677142828019E+03 energy without entropy= -0.677142828019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3301085E-03 (-0.4779436E-03) number of electron 559.9999895 magnetization augmentation part 35.0993811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9553 0.9553 free energy = -0.677143158127E+03 energy without entropy= -0.677143158127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4138889E-04 (-0.1177298E-04) number of electron 559.9999895 magnetization augmentation part 35.0993811 magnetization free energy = -0.677143116738E+03 energy without entropy= -0.677143116738E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-75.0433 86 -75.0433 87 -38.6925 88 -38.6925 89 -39.0732 90 -39.0732 91 -37.9829 92 -37.9829 93 -38.9448 94 -38.9448 95 -38.2613 96 -38.2612 97 -38.2613 98 -38.2612 99 -38.5605 100 -38.5605 101 -38.5605 102 -38.5605 103 -38.2478 104 -38.2479 105 -38.2478 106 -38.2479 107 -38.4769 108 -38.4770 109 -38.4769 110 -38.4770 111 -39.0144 112 -39.0143 113 -39.0144 114 -39.0143 115 -38.7024 116 -38.7024 117 -38.7024 118 -38.7024 119 -38.6269 120 -38.6269 121 -38.6269 122 -38.6269 123 -38.4648 124 -38.4647 125 -38.4648 126 -38.4647 127 -38.5599 128 -38.5599 129 -38.7074 130 -38.7074 E-fermi : -0.2203 XC(G=0): -8.5538 alpha+bet : -7.7438 Fermi energy: -0.2202629614 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2137 2.00000 2 -28.2137 2.00000 3 -27.8839 2.00000 4 -27.8838 2.00000 5 -27.7577 2.00000 6 -27.7577 2.00000 7 -27.7519 2.00000 8 -27.7519 2.00000 9 -23.5374 2.00000 10 -23.5282 2.00000 11 -23.4720 2.00000 12 -23.4688 2.00000 13 -23.2555 2.00000 14 -23.2498 2.00000 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-0.003790 2.92815 0.00000 8.83692 0.002294 -0.000000 0.002536 16.05952 0.00000 0.52209 -0.002294 -0.000000 -0.002536 23.01911 4.92361 7.78975 0.002648 -0.003333 0.014231 15.87698 4.92361 1.35910 -0.002648 -0.003333 -0.014231 5.92277 3.07043 1.46418 -0.002648 0.003333 -0.014231 13.06490 3.07043 7.89482 0.002648 0.003333 0.014231 9.49383 0.00000 4.67950 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.51673 3.99702 4.73204 0.000000 -0.000000 -0.000000 14.47094 3.99702 4.62696 0.000000 -0.000000 -0.000000 19.71630 4.00576 2.15290 0.001463 0.010171 0.005893 19.17979 4.00576 6.99595 -0.001463 0.010171 -0.005893 9.22558 3.98829 7.10103 -0.001463 -0.010171 -0.005893 9.76209 3.98829 2.25798 0.001463 -0.010171 0.005893 21.34447 5.25618 4.71377 -0.052718 -0.021800 0.004300 17.55162 5.25618 4.43508 0.052718 -0.021800 -0.004300 7.59741 2.73786 4.54016 0.052718 0.021800 -0.004300 11.39026 2.73786 4.81884 -0.052718 0.021800 0.004300 17.05446 2.75070 9.27322 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3.84718 3.92463 -0.004840 -0.021376 0.031273 20.75576 5.07476 6.05565 0.016932 -0.016737 -0.009658 18.14033 5.07476 3.09320 -0.016932 -0.016737 0.009658 8.18612 2.91928 3.19828 -0.016932 0.016737 0.009658 10.80155 2.91928 6.16073 0.016932 0.016737 -0.009658 20.90272 6.56817 4.12269 -0.003719 0.021043 -0.013164 17.99337 6.56817 5.02615 0.003719 0.021043 0.013164 8.03916 1.42587 5.13123 0.003719 -0.021043 0.013164 10.94851 1.42587 4.22777 -0.003719 -0.021043 -0.013164 20.39837 1.45251 8.86563 -0.027166 -0.039212 -0.014402 18.49772 1.45251 0.28321 0.027166 -0.039212 0.014402 8.54351 6.54154 0.38829 0.027166 0.039212 0.014402 10.44416 6.54154 8.97071 -0.027166 0.039212 -0.014402 21.30968 2.94637 1.25465 -0.021945 0.015174 -0.000261 17.58641 2.94637 7.89419 0.021945 0.015174 0.000261 7.63220 5.04768 7.99927 0.021945 -0.015174 0.000261 11.35547 5.04768 1.35973 -0.021945 -0.015174 -0.000261 22.83014 5.32760 4.82377 0.065529 -0.001191 0.021990 16.06595 5.32760 4.32507 -0.065529 -0.001191 -0.021990 6.11174 2.66645 4.43015 -0.065529 0.001191 -0.021990 12.87593 2.66645 4.92885 0.065529 0.001191 0.021990 3.40280 2.68901 0.10038 0.004652 -0.001613 -0.005255 15.58487 2.68901 9.25862 -0.004652 -0.001613 0.005255 25.53908 5.30503 9.15354 -0.004652 0.001613 0.005255 13.35701 5.30503 -0.00470 0.004652 0.001613 -0.005255 0.78504 0.00000 1.91894 0.013753 -0.000000 -0.000790 18.20263 0.00000 7.44007 -0.013753 -0.000000 0.000790 10.01130 0.00000 6.64074 0.066262 -0.000000 0.010048 8.97637 0.00000 2.71826 -0.066262 -0.000000 -0.010048 3.64026 2.71084 6.09369 -0.007824 0.040529 -0.022733 15.34741 2.71084 3.26531 0.007824 0.040529 0.022733 25.30162 5.28320 3.16023 0.007824 -0.040529 0.022733 13.59447 5.28320 5.98861 -0.007824 -0.040529 -0.022733 20.45039 5.82542 1.47295 0.000087 0.022252 0.059175 18.44571 5.82542 7.67589 -0.000087 0.022252 -0.059175 8.49149 2.16862 7.78097 -0.000087 -0.022252 -0.059175 10.49618 2.16862 1.57803 0.000087 -0.022252 0.059175 19.83191 2.17517 6.24170 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0.015923 20.18311 1.69023 7.02735 0.001447 -0.009298 0.000449 18.71298 1.69023 2.12149 -0.001447 -0.009298 -0.000449 8.75877 6.30381 2.22657 -0.001447 0.009298 -0.000449 10.22890 6.30381 7.13243 0.001447 0.009298 0.000449 3.69378 2.01913 3.09076 0.013146 -0.026278 0.000771 15.29389 2.01913 6.26824 -0.013146 -0.026278 -0.000771 25.24810 5.97492 6.16316 -0.013146 0.026278 -0.000771 13.64799 5.97492 2.98568 0.013146 0.026278 0.000771 22.69176 3.22415 2.49642 0.014467 -0.013577 0.013784 16.20433 3.22415 6.65243 -0.014467 -0.013577 -0.013784 6.25012 4.76989 6.75751 -0.014467 0.013577 -0.013784 12.73755 4.76989 2.60150 0.014467 0.013577 0.013784 13.20593 0.00000 7.66357 -0.001701 -0.000000 -0.020849 5.78174 0.00000 1.69544 0.001701 -0.000000 0.020849 12.22967 0.00000 8.93327 0.002859 -0.000000 -0.009762 6.75800 0.00000 0.42574 -0.002859 -0.000000 0.009762 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5409296384 eV energy without entropy= -689.5409296384 energy(sigma->0) = -689.54092964 d Force = 0.1391003E-02[ 0.127E-02, 0.152E-02] d Energy = 0.1434509E-02-0.435E-04 d Force =-0.1979328E+01[-0.198E+01,-0.198E+01] d Ewald =-0.2568400E+01 0.589E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001435 1 .order -0.001441 -0.001557 -0.001325 (g-gl).g = 0.116E-01 g.g = 0.105E-01 gl.gl = 0.951E-02 g(Force) = 0.104E-01 g(Stress)= 0.758E-04 ortho =-0.857E-03 gamma = 1.21513 trial = 0.16521 opt step = 0.66083 (harmonic = 1.11161) maximal distance =0.00758551 next E = -689.544732 (d E = -0.00524) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2939149E-02 (-0.1893518E+00) number of electron 559.9999895 magnetization augmentation part 35.1108995 magnetization free energy = -0.677146097276E+03 energy without entropy= -0.677146097276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2897142E-02 (-0.4192497E-02) number of electron 559.9999895 magnetization augmentation part 35.1012086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9581 0.9581 free energy = -0.677148994418E+03 energy without entropy= -0.677148994418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.3596888E-03 (-0.1210420E-03) number of electron 559.9999895 magnetization augmentation part 35.1002102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4030 1.0468 1.7592 free energy = -0.677148634730E+03 energy without entropy= -0.677148634730E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1169670E-03 (-0.6631610E-04) number of electron 559.9999895 magnetization augmentation part 35.1016695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 2.1942 0.9042 0.9042 free energy = -0.677148517763E+03 energy without entropy= -0.677148517763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.6821610E-05 (-0.9300198E-05) number of electron 559.9999895 magnetization augmentation part 35.1016695 magnetization free energy = -0.677148510941E+03 energy without entropy= -0.677148510941E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4970 2 -35.4970 3 -35.1484 4 -35.1484 5 -35.0250 6 -35.0250 7 -35.0250 8 -35.0250 9 -39.0704 10 -39.1975 11 -39.0320 12 -39.0320 13 -39.0283 14 -39.0283 15 -39.0283 16 -39.0283 17 -95.1049 18 -95.1049 19 -95.1049 20 -95.1049 21 -94.8450 22 -94.8450 23 -94.8450 24 -94.8450 25 -93.8576 26 -93.8576 27 -93.3618 28 -93.3618 29 -93.2177 30 -93.2177 31 -93.2177 32 -93.2177 33 -74.4050 34 -74.4050 35 -74.4050 36 -74.4050 37 -74.5997 38 -74.5997 39 -74.5997 40 -74.5997 41 -74.5873 42 -74.5873 43 -74.5873 44 -74.5873 45 -74.7816 46 -74.7815 47 -74.7816 48 -74.7815 49 -74.6038 50 -74.6037 51 -74.6038 52 -74.6037 53 -74.5014 54 -74.5014 55 -74.5014 56 -74.5014 57 -74.6833 58 -74.6833 59 -74.6833 60 -74.6833 61 -74.1659 62 -74.1659 63 -74.1659 64 -74.1659 65 -75.1909 66 -75.1909 67 -74.8479 68 -74.8479 69 -75.0849 70 -75.0849 71 -75.0849 72 -75.0849 73 -74.8396 74 -74.8396 75 -74.8396 76 -74.8396 77 -75.2674 78 -75.2674 79 -75.2674 80 -75.2674 81 -75.1255 82 -75.1255 83 -75.1255 84 -75.1255 85 -75.0411 86 -75.0411 87 -38.7162 88 -38.7162 89 -39.0711 90 -39.0711 91 -37.9921 92 -37.9921 93 -38.9451 94 -38.9451 95 -38.2682 96 -38.2681 97 -38.2682 98 -38.2681 99 -38.5558 100 -38.5559 101 -38.5558 102 -38.5559 103 -38.2442 104 -38.2443 105 -38.2442 106 -38.2443 107 -38.4735 108 -38.4735 109 -38.4735 110 -38.4735 111 -39.0342 112 -39.0342 113 -39.0342 114 -39.0342 115 -38.7223 116 -38.7223 117 -38.7223 118 -38.7223 119 -38.6216 120 -38.6216 121 -38.6216 122 -38.6216 123 -38.4662 124 -38.4661 125 -38.4662 126 -38.4661 127 -38.5546 128 -38.5546 129 -38.7051 130 -38.7051 E-fermi : -0.2202 XC(G=0): -8.5523 alpha+bet : -7.7418 Fermi energy: -0.2201680372 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2145 2.00000 2 -28.2145 2.00000 3 -27.8823 2.00000 4 -27.8823 2.00000 5 -27.7549 2.00000 6 -27.7548 2.00000 7 -27.7491 2.00000 8 -27.7490 2.00000 9 -23.5396 2.00000 10 -23.5305 2.00000 11 -23.4741 2.00000 12 -23.4710 2.00000 13 -23.2591 2.00000 14 -23.2534 2.00000 15 -23.1995 2.00000 16 -23.1949 2.00000 17 -20.0557 2.00000 18 -20.0320 2.00000 19 -19.9845 2.00000 20 -19.9659 2.00000 21 -19.9191 2.00000 22 -19.8933 2.00000 23 -19.8921 2.00000 24 -19.8917 2.00000 25 -19.8213 2.00000 26 -19.8057 2.00000 27 -19.7994 2.00000 28 -19.7977 2.00000 29 -19.7073 2.00000 30 -19.7042 2.00000 31 -19.6642 2.00000 32 -19.6595 2.00000 33 -19.6569 2.00000 34 -19.6479 2.00000 35 -19.6379 2.00000 36 -19.6251 2.00000 37 -19.3942 2.00000 38 -19.3468 2.00000 39 -19.3467 2.00000 40 -19.3348 2.00000 41 -19.3001 2.00000 42 -19.2991 2.00000 43 -19.2832 2.00000 44 -19.2773 2.00000 45 -19.2593 2.00000 46 -19.2558 2.00000 47 -19.2115 2.00000 48 -19.2027 2.00000 49 -19.1829 2.00000 50 -19.1401 2.00000 51 -19.1056 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0.210E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.45385 0.00000 3.88179 -0.002519 0.000000 0.004973 5.53924 0.00000 5.47876 0.002519 0.000000 -0.004973 2.93045 0.00000 8.83836 0.006204 0.000000 0.000758 16.06264 0.00000 0.52219 -0.006204 0.000000 -0.000758 23.02427 4.92605 7.79279 0.001849 -0.004859 0.013130 15.88096 4.92605 1.36156 -0.001849 -0.004859 -0.013130 5.92489 3.07050 1.46466 -0.001849 0.004859 -0.013130 13.06820 3.07050 7.89589 0.001849 0.004859 0.013130 9.49655 0.00000 4.68028 0.000000 0.000000 0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.51851 3.99828 4.73182 0.000000 0.000000 0.000000 14.47458 3.99828 4.62873 0.000000 0.000000 0.000000 19.72169 4.00606 2.15582 -0.016040 0.015832 0.000076 19.18354 4.00606 6.99854 0.016040 0.015832 -0.000076 9.22747 3.99049 7.10163 0.016040 -0.015832 -0.000076 9.76562 3.99049 2.25892 -0.016040 -0.015832 0.000076 21.34956 5.25836 4.71702 -0.017887 -0.015372 0.019881 17.55567 5.25836 4.43734 0.017887 -0.015372 -0.019881 7.59960 2.73819 4.54043 0.017887 0.015372 -0.019881 11.39349 2.73819 4.82012 -0.017887 0.015372 0.019881 17.05914 2.75031 9.27333 -0.033389 0.028632 0.005718 21.84609 2.75031 -0.11898 0.033389 0.028632 -0.005718 11.89002 5.24624 -0.01588 0.033389 -0.028632 -0.005718 7.10307 5.24624 9.37643 -0.033389 -0.028632 0.005718 3.94867 0.00000 2.53202 -0.021084 0.000000 -0.001050 15.04442 0.00000 6.82853 0.021084 0.000000 0.001050 2.22621 0.00000 5.71905 0.015012 0.000000 0.018521 16.76689 0.00000 3.64150 -0.015012 0.000000 -0.018521 23.45828 6.20049 1.04699 -0.008506 0.009943 0.002491 15.44695 6.20049 8.10737 0.008506 0.009943 -0.002491 5.49088 1.79607 8.21046 0.008506 -0.009943 -0.002491 13.50221 1.79607 1.15009 -0.008506 -0.009943 0.002491 20.46279 3.86543 8.58223 -0.026635 0.014174 -0.038576 18.44244 3.86543 0.57212 0.026635 0.014174 0.038576 8.48637 4.13113 0.67522 0.026635 -0.014174 0.038576 10.50672 4.13113 8.68533 -0.026635 -0.014174 -0.038576 20.94896 4.14881 3.82493 -0.015449 -0.009505 -0.012974 17.95627 4.14881 5.32942 0.015449 -0.009505 0.012974 8.00020 3.84774 5.43252 0.015449 0.009505 0.012974 10.99289 3.84774 3.92803 -0.015449 0.009505 -0.012974 20.76134 5.07703 6.05853 0.008615 -0.013934 0.023974 18.14389 5.07703 3.09582 -0.008615 -0.013934 -0.023974 8.18782 2.91952 3.19892 -0.008615 0.013934 -0.023974 10.80527 2.91952 6.16163 0.008615 0.013934 0.023974 20.90683 6.56990 4.12583 0.010510 0.025046 -0.016807 17.99840 6.56990 5.02853 -0.010510 0.025046 0.016807 8.04233 1.42665 5.13162 -0.010510 -0.025046 0.016807 10.95076 1.42665 4.22893 0.010510 -0.025046 -0.016807 20.40403 1.45232 8.86891 -0.013973 -0.046656 -0.004081 18.50120 1.45232 0.28544 0.013973 -0.046656 0.004081 8.54513 6.54423 0.38854 0.013973 0.046656 0.004081 10.44796 6.54423 8.97201 -0.013973 0.046656 -0.004081 21.31324 2.94833 1.25915 -0.012749 -0.007636 0.028771 17.59199 2.94833 7.89520 0.012749 -0.007636 -0.028771 7.63592 5.04823 7.99830 0.012749 0.007636 -0.028771 11.35717 5.04823 1.36225 -0.012749 0.007636 0.028771 22.83623 5.32850 4.82617 0.025174 0.014499 0.017869 16.06900 5.32850 4.32818 -0.025174 0.014499 -0.017869 6.11293 2.66805 4.43128 -0.025174 -0.014499 -0.017869 12.88016 2.66805 4.92927 0.025174 -0.014499 0.017869 3.40404 2.69118 0.10123 -0.017538 -0.026360 0.005580 15.58905 2.69118 9.25932 0.017538 -0.026360 -0.005580 25.54512 5.30537 9.15622 0.017538 0.026360 -0.005580 13.36011 5.30537 -0.00187 -0.017538 0.026360 0.005580 0.78134 0.00000 1.92067 -0.027013 0.000000 0.056870 18.21175 0.00000 7.43988 0.027013 0.000000 -0.056870 10.01438 0.00000 6.64057 0.045119 0.000000 0.027039 8.97871 0.00000 2.71998 -0.045119 0.000000 -0.027039 3.64101 2.71244 6.09503 -0.026366 0.035469 -0.048244 15.35208 2.71244 3.26552 0.026366 0.035469 0.048244 25.30815 5.28412 3.16242 0.026366 -0.035469 0.048244 13.59708 5.28412 5.99193 -0.026366 -0.035469 -0.048244 20.45359 5.82652 1.47696 0.009838 0.024287 0.062386 18.45164 5.82652 7.67740 -0.009838 0.024287 -0.062386 8.49557 2.17003 7.78049 -0.009838 -0.024287 -0.062386 10.49752 2.17003 1.58006 0.009838 -0.024287 0.062386 19.84063 2.17841 6.24335 -0.035502 0.015221 -0.027234 19.06460 2.17841 2.91100 0.035502 0.015221 0.027234 9.10853 5.81814 3.01410 0.035502 -0.015221 0.027234 9.88456 5.81814 6.34645 -0.035502 -0.015221 -0.027234 3.62388 3.00242 3.17735 -0.038144 -0.014139 -0.013012 15.36921 3.00242 6.18320 0.038144 -0.014139 0.013012 25.32528 4.99413 6.08010 0.038144 0.014139 0.013012 13.57995 4.99413 3.07425 -0.038144 0.014139 -0.013012 12.26198 0.00000 7.95114 0.044831 0.000000 0.006448 6.73112 0.00000 1.40941 -0.044831 0.000000 -0.006448 1.75173 0.00000 2.08266 -0.021969 0.000000 0.006560 17.24136 0.00000 7.27789 0.021969 0.000000 -0.006560 0.36146 0.00000 2.79804 0.013326 0.000000 -0.038286 18.63163 0.00000 6.56251 -0.013326 0.000000 0.038286 10.92995 0.00000 7.04345 -0.011989 0.000000 -0.002966 8.06314 0.00000 2.31710 0.011989 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0.42862 -0.005562 0.000000 0.014272 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5431606978 eV energy without entropy= -689.5431606978 energy(sigma->0) = -689.54316070 d Force = 0.2277656E-02[ 0.757E-03, 0.380E-02] d Energy = 0.2231059E-02 0.466E-04 d Force =-0.5940448E+01[-0.594E+01,-0.594E+01] d Ewald =-0.7705026E+01 0.176E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1391930E-02 (-0.2152958E-01) number of electron 559.9999894 magnetization augmentation part 35.1022037 magnetization free energy = -0.677149909693E+03 energy without entropy= -0.677149909693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4585132E-03 (-0.5550659E-03) number of electron 559.9999894 magnetization augmentation part 35.1016834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0817 1.0817 free energy = -0.677150368206E+03 energy without entropy= -0.677150368206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.6258370E-04 (-0.1422651E-04) number of electron 559.9999894 magnetization augmentation part 35.1016834 magnetization free energy = -0.677150305622E+03 energy without entropy= -0.677150305622E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4966 2 -35.4966 3 -35.1482 4 -35.1482 5 -35.0259 6 -35.0259 7 -35.0259 8 -35.0259 9 -39.0708 10 -39.1945 11 -39.0305 12 -39.0305 13 -39.0281 14 -39.0281 15 -39.0281 16 -39.0281 17 -95.1063 18 -95.1063 19 -95.1063 20 -95.1063 21 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0.002235 0.025858 0.006887 0.78001 0.00000 1.92186 -0.017278 0.000000 0.013075 18.21314 0.00000 7.43929 0.017278 0.000000 -0.013075 10.01504 0.00000 6.64102 0.000882 0.000000 0.023245 8.97811 0.00000 2.72013 -0.000882 0.000000 -0.023245 3.64062 2.71333 6.09488 0.003843 0.013368 -0.006484 15.35254 2.71333 3.26627 -0.003843 0.013368 0.006484 25.30839 5.28398 3.16369 -0.003843 -0.013368 0.006484 13.59646 5.28398 5.99229 0.003843 -0.013368 -0.006484 20.45311 5.82720 1.47882 0.005003 -0.002763 0.009397 18.45174 5.82720 7.67716 -0.005003 -0.002763 -0.009397 8.49589 2.17011 7.77974 -0.005003 0.002763 -0.009397 10.49727 2.17011 1.58141 0.005003 0.002763 0.009397 19.84100 2.17945 6.24357 -0.021215 -0.001473 -0.007597 19.06385 2.17945 2.91241 0.021215 -0.001473 0.007597 9.10800 5.81786 3.01499 0.021215 0.001473 0.007597 9.88516 5.81786 6.34616 -0.021215 0.001473 -0.007597 3.62350 3.00252 3.17737 -0.004393 -0.019636 0.005580 15.36966 3.00252 6.18378 0.004393 -0.019636 -0.005580 25.32550 4.99479 6.08119 0.004393 0.019636 -0.005580 13.57935 4.99479 3.07479 -0.004393 0.019636 0.005580 12.26308 0.00000 7.95104 0.018517 0.000000 0.000991 6.73007 0.00000 1.41011 -0.018517 0.000000 -0.000991 1.75021 0.00000 2.08341 -0.011077 0.000000 0.008394 17.24295 0.00000 7.27774 0.011077 0.000000 -0.008394 0.36068 0.00000 2.79839 -0.006863 0.000000 0.002646 18.63248 0.00000 6.56276 0.006863 0.000000 -0.002646 10.92977 0.00000 7.04345 0.016268 0.000000 0.011186 8.06339 0.00000 2.31770 -0.016268 0.000000 -0.011186 9.42286 0.00000 7.41150 -0.006377 0.000000 -0.008631 9.57029 0.00000 1.94966 0.006377 0.000000 0.008631 4.25406 2.40845 6.83056 0.006667 0.016652 0.027829 14.73909 2.40845 2.53059 -0.006667 0.016652 -0.027829 24.69494 5.58887 2.42801 -0.006667 -0.016652 -0.027829 14.20991 5.58887 6.72797 0.006667 -0.016652 0.027829 3.10482 1.91452 5.85105 0.003110 0.004951 0.003771 15.88834 1.91452 3.51010 -0.003110 0.004951 -0.003771 25.84419 6.08279 3.40752 -0.003110 -0.004951 -0.003771 13.06067 6.08279 5.74846 0.003110 -0.004951 0.003771 21.34582 5.77918 1.05548 -0.017063 -0.006498 -0.005056 17.55903 5.77918 8.10050 0.017063 -0.006498 0.005056 7.60318 2.21813 8.20308 0.017063 0.006498 0.005056 11.38997 2.21813 1.15807 -0.017063 0.006498 -0.005056 20.63506 6.27723 2.33936 -0.003968 -0.020136 0.026890 18.26979 6.27723 6.81662 0.003968 -0.020136 -0.026890 8.31395 1.72008 6.91921 0.003968 0.020136 -0.026890 10.67921 1.72008 2.44195 -0.003968 0.020136 0.026890 20.50124 2.08420 5.53318 0.013932 0.026005 -0.012958 18.40361 2.08420 3.62279 -0.013932 0.026005 0.012958 8.44776 5.91312 3.72538 -0.013932 -0.026005 0.012958 10.54539 5.91312 5.63577 0.013932 -0.026005 -0.012958 20.18998 1.68987 7.02724 0.006330 -0.001002 -0.001442 18.71487 1.68987 2.12874 -0.006330 -0.001002 0.001442 8.75902 6.30744 2.23132 -0.006330 0.001002 0.001442 10.23413 6.30744 7.12983 0.006330 0.001002 -0.001442 3.69502 2.01928 3.09258 0.010602 0.005884 0.001020 15.29813 2.01928 6.26857 -0.010602 0.005884 -0.001020 25.25398 5.97803 6.16599 -0.010602 -0.005884 -0.001020 13.65087 5.97803 2.98999 0.010602 -0.005884 0.001020 22.69662 3.22445 2.50183 -0.007031 -0.006909 0.002561 16.20823 3.22445 6.65415 0.007031 -0.006909 -0.002561 6.25238 4.77287 6.75674 0.007031 0.006909 -0.002561 12.74077 4.77287 2.60441 -0.007031 0.006909 0.002561 13.21217 0.00000 7.66230 0.011294 0.000000 -0.019317 5.78098 0.00000 1.69885 -0.011294 0.000000 0.019317 12.23470 0.00000 8.93161 0.009468 0.000000 -0.006191 6.75846 0.00000 0.42954 -0.009468 0.000000 0.006191 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5449382176 eV energy without entropy= -689.5449382176 energy(sigma->0) = -689.54493822 d Force = 0.1760666E-02[ 0.102E-02, 0.250E-02] d Energy = 0.1777520E-02-0.169E-04 d Force = 0.9449255E+00[ 0.941E+00, 0.949E+00] d Ewald = 0.5919023E+00 0.353E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001778 1 .order -0.001782 -0.002524 -0.001040 (g-gl).g = 0.492E-02 g.g = 0.894E-02 gl.gl = 0.105E-01 g(Force) = 0.874E-02 g(Stress)= 0.209E-03 ortho = 0.129E-02 gamma = 0.47049 trial = 0.26433 opt step = 0.44947 (harmonic = 0.44947) maximal distance =0.00298680 next E = -689.545307 (d E = -0.00215) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1031492E-03 (-0.1028034E-01) number of electron 559.9999893 magnetization augmentation part 35.1008801 magnetization free energy = -0.677150471355E+03 energy without entropy= -0.677150471355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1946134E-03 (-0.2452226E-03) number of electron 559.9999893 magnetization augmentation part 35.1005827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1212 1.1212 free energy = -0.677150665968E+03 energy without entropy= -0.677150665968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3189393E-04 (-0.6407154E-05) number of electron 559.9999893 magnetization augmentation part 35.1005827 magnetization free energy = -0.677150634075E+03 energy without entropy= -0.677150634075E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4953 2 -35.4953 3 -35.1476 4 -35.1476 5 -35.0272 6 -35.0272 7 -35.0272 8 -35.0272 9 -39.0710 10 -39.1897 11 -39.0285 12 -39.0284 13 -39.0278 14 -39.0278 15 -39.0278 16 -39.0278 17 -95.1071 18 -95.1071 19 -95.1071 20 -95.1071 21 -94.8477 22 -94.8477 23 -94.8477 24 -94.8477 25 -93.8562 26 -93.8562 27 -93.3610 28 -93.3610 29 -93.2228 30 -93.2228 31 -93.2228 32 -93.2228 33 -74.4065 34 -74.4065 35 -74.4065 36 -74.4065 37 -74.6024 38 -74.6024 39 -74.6024 40 -74.6024 41 -74.5939 42 -74.5939 43 -74.5939 44 -74.5939 45 -74.7798 46 -74.7798 47 -74.7798 48 -74.7798 49 -74.5941 50 -74.5941 51 -74.5941 52 -74.5941 53 -74.4988 54 -74.4988 55 -74.4988 56 -74.4988 57 -74.6786 58 -74.6786 59 -74.6786 60 -74.6786 61 -74.1811 62 -74.1811 63 -74.1811 64 -74.1811 65 -75.1913 66 -75.1913 67 -74.8527 68 -74.8527 69 -75.0785 70 -75.0785 71 -75.0785 72 -75.0785 73 -74.8429 74 -74.8429 75 -74.8429 76 -74.8429 77 -75.2642 78 -75.2642 79 -75.2642 80 -75.2642 81 -75.1255 82 -75.1255 83 -75.1255 84 -75.1255 85 -75.0395 86 -75.0395 87 -38.7216 88 -38.7216 89 -39.0968 90 -39.0968 91 -38.0132 92 -38.0132 93 -38.9407 94 -38.9407 95 -38.2370 96 -38.2369 97 -38.2370 98 -38.2369 99 -38.5486 100 -38.5486 101 -38.5486 102 -38.5486 103 -38.2423 104 -38.2424 105 -38.2423 106 -38.2424 107 -38.4999 108 -38.4999 109 -38.4999 110 -38.4999 111 -39.0336 112 -39.0335 113 -39.0336 114 -39.0335 115 -38.7046 116 -38.7046 117 -38.7046 118 -38.7046 119 -38.6215 120 -38.6215 121 -38.6215 122 -38.6215 123 -38.4828 124 -38.4827 125 -38.4828 126 -38.4827 127 -38.5665 128 -38.5665 129 -38.7099 130 -38.7099 E-fermi : -0.2222 XC(G=0): -8.5521 alpha+bet : -7.7413 Fermi energy: -0.2221598457 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2127 2.00000 2 -28.2127 2.00000 3 -27.8815 2.00000 4 -27.8814 2.00000 5 -27.7569 2.00000 6 -27.7568 2.00000 7 -27.7512 2.00000 8 -27.7511 2.00000 9 -23.5345 2.00000 10 -23.5254 2.00000 11 -23.4688 2.00000 12 -23.4656 2.00000 13 -23.2545 2.00000 14 -23.2488 2.00000 15 -23.1952 2.00000 16 -23.1907 2.00000 17 -20.0531 2.00000 18 -20.0292 2.00000 19 -19.9766 2.00000 20 -19.9583 2.00000 21 -19.9225 2.00000 22 -19.8991 2.00000 23 -19.8928 2.00000 24 -19.8897 2.00000 25 -19.8261 2.00000 26 -19.8117 2.00000 27 -19.8044 2.00000 28 -19.8019 2.00000 29 -19.6918 2.00000 30 -19.6880 2.00000 31 -19.6705 2.00000 32 -19.6623 2.00000 33 -19.6591 2.00000 34 -19.6426 2.00000 35 -19.6340 2.00000 36 -19.6330 2.00000 37 -19.3953 2.00000 38 -19.3522 2.00000 39 -19.3437 2.00000 40 -19.3379 2.00000 41 -19.2983 2.00000 42 -19.2978 2.00000 43 -19.2875 2.00000 44 -19.2805 2.00000 45 -19.2648 2.00000 46 -19.2582 2.00000 47 -19.2058 2.00000 48 -19.1940 2.00000 49 -19.1749 2.00000 50 -19.1314 2.00000 51 -19.0939 2.00000 52 -19.0728 2.00000 53 -19.0685 2.00000 54 -19.0602 2.00000 55 -19.0140 2.00000 56 -19.0123 2.00000 57 -19.0110 2.00000 58 -18.9997 2.00000 59 -18.9712 2.00000 60 -18.9454 2.00000 61 -18.9127 2.00000 62 -18.8833 2.00000 63 -13.5089 2.00000 64 -13.5074 2.00000 65 -12.9834 2.00000 66 -12.9772 2.00000 67 -12.9369 2.00000 68 -12.9336 2.00000 69 -12.8429 2.00000 70 -12.8399 2.00000 71 -11.7190 2.00000 72 -11.7189 2.00000 73 -11.7122 2.00000 74 -11.7105 2.00000 75 -11.6852 2.00000 76 -11.6851 2.00000 77 -11.4142 2.00000 78 -11.4116 2.00000 79 -11.3840 2.00000 80 -11.3809 2.00000 81 -11.3723 2.00000 82 -11.3714 2.00000 83 -11.3327 2.00000 84 -11.3248 2.00000 85 -11.3039 2.00000 86 -11.2984 2.00000 87 -11.2730 2.00000 88 -11.2698 2.00000 89 -11.2480 2.00000 90 -11.2441 2.00000 91 -11.2439 2.00000 92 -11.2424 2.00000 93 -11.2319 2.00000 94 -11.2309 2.00000 95 -9.5808 2.00000 96 -9.4104 2.00000 97 -9.3764 2.00000 98 -9.2370 2.00000 99 -9.2063 2.00000 100 -8.9981 2.00000 101 -8.9930 2.00000 102 -8.8385 2.00000 103 -8.0982 2.00000 104 -7.9722 2.00000 105 -7.8807 2.00000 106 -7.8473 2.00000 107 -7.8238 2.00000 108 -7.8132 2.00000 109 -7.7620 2.00000 110 -7.7537 2.00000 111 -7.7211 2.00000 112 -7.6435 2.00000 113 -7.6342 2.00000 114 -7.6089 2.00000 115 -7.5934 2.00000 116 -7.5649 2.00000 117 -7.5343 2.00000 118 -7.5085 2.00000 119 -7.4627 2.00000 120 -7.4557 2.00000 121 -7.3856 2.00000 122 -7.3067 2.00000 123 -7.3064 2.00000 124 -7.1795 2.00000 125 -7.1171 2.00000 126 -7.0955 2.00000 127 -7.0773 2.00000 128 -7.0152 2.00000 129 -6.9018 2.00000 130 -6.8647 2.00000 131 -6.7686 2.00000 132 -6.7602 2.00000 133 -6.7212 2.00000 134 -6.7118 2.00000 135 -6.6620 2.00000 136 -6.6152 2.00000 137 -6.5220 2.00000 138 -6.5032 2.00000 139 -6.4894 2.00000 140 -6.3747 2.00000 141 -6.3678 2.00000 142 -6.3525 2.00000 143 -6.2278 2.00000 144 -6.2208 2.00000 145 -6.0781 2.00000 146 -6.0758 2.00000 147 -5.8900 2.00000 148 -5.8519 2.00000 149 -5.4886 2.00000 150 -5.4462 2.00000 151 -5.3257 2.00000 152 -5.3103 2.00000 153 -5.0823 2.00000 154 -5.0507 2.00000 155 -5.0283 2.00000 156 -4.9678 2.00000 157 -4.9660 2.00000 158 -4.8056 2.00000 159 -4.7060 2.00000 160 -4.6851 2.00000 161 -4.6778 2.00000 162 -4.5725 2.00000 163 -4.5607 2.00000 164 -4.5097 2.00000 165 -4.4649 2.00000 166 -4.4389 2.00000 167 -4.2811 2.00000 168 -4.2647 2.00000 169 -3.9195 2.00000 170 -3.8398 2.00000 171 -3.8129 2.00000 172 -3.7701 2.00000 173 -3.7418 2.00000 174 -3.7194 2.00000 175 -3.6327 2.00000 176 -3.6058 2.00000 177 -3.5895 2.00000 178 -3.5653 2.00000 179 -3.5262 2.00000 180 -3.4743 2.00000 181 -3.3914 2.00000 182 -3.3903 2.00000 183 -3.3879 2.00000 184 -3.3600 2.00000 185 -3.3218 2.00000 186 -3.3061 2.00000 187 -3.2741 2.00000 188 -3.2468 2.00000 189 -3.2443 2.00000 190 -3.2210 2.00000 191 -3.1604 2.00000 192 -3.1220 2.00000 193 -3.0943 2.00000 194 -3.0743 2.00000 195 -3.0419 2.00000 196 -2.9720 2.00000 197 -2.9664 2.00000 198 -2.9477 2.00000 199 -2.9334 2.00000 200 -2.8768 2.00000 201 -2.8637 2.00000 202 -2.7845 2.00000 203 -2.7340 2.00000 204 -2.7247 2.00000 205 -2.7139 2.00000 206 -2.6872 2.00000 207 -2.6643 2.00000 208 -2.6428 2.00000 209 -2.5459 2.00000 210 -2.5297 2.00000 211 -2.4249 2.00000 212 -2.3965 2.00000 213 -2.3766 2.00000 214 -2.3756 2.00000 215 -2.2989 2.00000 216 -2.2861 2.00000 217 -2.2711 2.00000 218 -2.2307 2.00000 219 -2.1874 2.00000 220 -2.1356 2.00000 221 -2.0703 2.00000 222 -2.0635 2.00000 223 -2.0444 2.00000 224 -1.9306 2.00000 225 -1.9217 2.00000 226 -1.9048 2.00000 227 -1.8903 2.00000 228 -1.8781 2.00000 229 -1.6910 2.00000 230 -1.6880 2.00000 231 -1.6661 2.00000 232 -1.6498 2.00000 233 -1.6167 2.00000 234 -1.6132 2.00000 235 -1.5368 2.00000 236 -1.5110 2.00000 237 -1.4213 2.00000 238 -1.4094 2.00000 239 -1.4040 2.00000 240 -1.3386 2.00000 241 -1.3041 2.00000 242 -1.3007 2.00000 243 -1.2978 2.00000 244 -1.2893 2.00000 245 -1.2730 2.00000 246 -1.2199 2.00000 247 -1.2143 2.00000 248 -1.1984 2.00000 249 -1.1963 2.00000 250 -1.1545 2.00000 251 -1.1349 2.00000 252 -1.1107 2.00000 253 -1.1006 2.00000 254 -1.0754 2.00000 255 -1.0685 2.00000 256 -1.0613 2.00000 257 -1.0414 2.00000 258 -1.0328 2.00000 259 -1.0247 2.00000 260 -1.0200 2.00000 261 -0.9824 2.00000 262 -0.9755 2.00000 263 -0.9703 2.00000 264 -0.9658 2.00000 265 -0.9602 2.00000 266 -0.9510 2.00000 267 -0.8979 2.00000 268 -0.8845 2.00000 269 -0.8601 2.00000 270 -0.8469 2.00000 271 -0.8097 2.00000 272 -0.8033 2.00000 273 -0.7974 2.00000 274 -0.7877 2.00000 275 -0.7110 2.00000 276 -0.7079 2.00000 277 -0.6978 2.00000 278 -0.6868 2.00000 279 -0.4909 2.00000 280 -0.4807 2.00000 281 4.4803 0.00000 282 5.6141 0.00000 283 5.7954 0.00000 284 6.1315 0.00000 285 6.2355 0.00000 286 6.3945 0.00000 287 6.4536 0.00000 288 6.5029 0.00000 289 6.6383 0.00000 290 6.7350 0.00000 291 6.8411 0.00000 292 6.9399 0.00000 293 6.9908 0.00000 294 7.0305 0.00000 295 7.1553 0.00000 296 7.1615 0.00000 297 7.1742 0.00000 298 7.2763 0.00000 299 7.3676 0.00000 300 7.4799 0.00000 301 7.5016 0.00000 302 7.5165 0.00000 303 7.6038 0.00000 304 7.6042 0.00000 305 7.6063 0.00000 306 7.6083 0.00000 307 7.6463 0.00000 308 7.7457 0.00000 309 7.7478 0.00000 310 7.8081 0.00000 311 7.8339 0.00000 312 7.8550 0.00000 313 7.8887 0.00000 314 7.9582 0.00000 315 7.9612 0.00000 316 7.9845 0.00000 317 8.0078 0.00000 318 8.0104 0.00000 319 8.0518 0.00000 320 8.0712 0.00000 321 8.0945 0.00000 322 8.1029 0.00000 323 8.1637 0.00000 324 8.2259 0.00000 325 8.2717 0.00000 326 8.2794 0.00000 327 8.2956 0.00000 328 8.3376 0.00000 329 8.3908 0.00000 330 8.4429 0.00000 331 8.4690 0.00000 332 8.4909 0.00000 333 8.5225 0.00000 334 8.5283 0.00000 335 8.5447 0.00000 336 8.5722 0.00000 337 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-0.008541 16.20800 3.22442 6.65435 0.027967 -0.002633 0.008541 6.25231 4.77342 6.75658 0.027967 0.002633 0.008541 12.74089 4.77342 2.60499 -0.027967 0.002633 -0.008541 13.21248 0.00000 7.66209 0.027198 0.000000 -0.021178 5.78073 0.00000 1.69948 -0.027198 0.000000 0.021178 12.23498 0.00000 8.93138 0.012409 0.000000 -0.001337 6.75822 0.00000 0.43019 -0.012409 0.000000 0.001337 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5452522433 eV energy without entropy= -689.5452522433 energy(sigma->0) = -689.54525224 d Force = 0.3502411E-03[-0.155E-04, 0.716E-03] d Energy = 0.3140257E-03 0.362E-04 d Force = 0.6575471E+00[ 0.656E+00, 0.659E+00] d Ewald = 0.4102405E+00 0.247E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1333628E-03 (-0.1601142E-01) number of electron 559.9999892 magnetization augmentation part 35.0958176 magnetization free energy = -0.677150532606E+03 energy without entropy= -0.677150532606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2739342E-03 (-0.3760422E-03) number of electron 559.9999892 magnetization augmentation part 35.0985001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9378 0.9378 free energy = -0.677150806540E+03 energy without entropy= -0.677150806540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.3265231E-04 (-0.7632104E-05) number of electron 559.9999892 magnetization augmentation part 35.0985001 magnetization free energy = -0.677150773888E+03 energy without entropy= -0.677150773888E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4935 2 -35.4935 3 -35.1450 4 -35.1450 5 -35.0266 6 -35.0266 7 -35.0266 8 -35.0266 9 -39.0721 10 -39.1864 11 -39.0273 12 -39.0273 13 -39.0255 14 -39.0255 15 -39.0255 16 -39.0255 17 -95.1073 18 -95.1073 19 -95.1073 20 -95.1073 21 -94.8478 22 -94.8478 23 -94.8478 24 -94.8478 25 -93.8539 26 -93.8539 27 -93.3597 28 -93.3597 29 -93.2228 30 -93.2228 31 -93.2228 32 -93.2228 33 -74.4080 34 -74.4080 35 -74.4080 36 -74.4080 37 -74.6010 38 -74.6010 39 -74.6010 40 -74.6010 41 -74.5924 42 -74.5924 43 -74.5924 44 -74.5924 45 -74.7815 46 -74.7815 47 -74.7815 48 -74.7815 49 -74.5943 50 -74.5943 51 -74.5943 52 -74.5943 53 -74.5012 54 -74.5012 55 -74.5012 56 -74.5012 57 -74.6816 58 -74.6816 59 -74.6816 60 -74.6816 61 -74.1768 62 -74.1768 63 -74.1768 64 -74.1768 65 -75.1910 66 -75.1910 67 -74.8528 68 -74.8528 69 -75.0756 70 -75.0756 71 -75.0756 72 -75.0756 73 -74.8432 74 -74.8431 75 -74.8432 76 -74.8431 77 -75.2624 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.96964 -14.98839 -13.72815 -0.00000 0.00000 0.43644 ------------------------------------------------------------------------------------- Total -0.89586 -0.30524 -0.17694 0.00000 0.00000 -0.09778 in kB -0.94319 -0.32137 -0.18628 0.00000 0.00000 -0.10295 external pressure = -0.48 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 650.00 volume of cell : 1521.78 direct lattice vectors reciprocal lattice vectors 19.909381340 0.000000000 -0.203666173 0.050276920 -0.062513051 0.004823426 9.954690670 7.998329871 -0.101833087 0.000000000 0.125026101 0.000000000 -0.917714229 0.000000000 9.565783125 0.001070452 0.000000000 0.104641968 length of vectors 19.910423031 12.770259083 9.609703752 0.080367379 0.125026101 0.104647443 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.00000 0.43098 -0.015279 -0.000000 -0.005712 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5466199430 eV energy without entropy= -689.5466199430 energy(sigma->0) = -689.54661994 d Force = 0.1342497E-02[ 0.109E-02, 0.159E-02] d Energy = 0.1367700E-02-0.252E-04 d Force = 0.1817596E+01[ 0.182E+01, 0.182E+01] d Ewald = 0.2028871E+01-0.211E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001368 1 .order -0.001405 -0.001647 -0.001162 (g-gl).g = 0.671E-02 g.g = 0.556E-02 gl.gl = 0.894E-02 g(Force) = 0.534E-02 g(Stress)= 0.216E-03 ortho =-0.121E-03 gamma = 0.75009 trial = 0.30136 opt step = 1.02393 (harmonic = 1.02393) maximal distance =0.00640572 next E = -689.548050 (d E = -0.00280) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3185141E-02 (-0.9221245E-01) number of electron 559.9999889 magnetization augmentation part 35.0883341 magnetization free energy = -0.677147621399E+03 energy without entropy= -0.677147621399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1577808E-02 (-0.2172716E-02) number of electron 559.9999889 magnetization augmentation part 35.0945604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9367 0.9367 free energy = -0.677149199207E+03 energy without entropy= -0.677149199207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1818317E-03 (-0.5341478E-04) number of electron 559.9999889 magnetization augmentation part 35.0946019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4932 1.0716 1.9149 free energy = -0.677149017375E+03 energy without entropy= -0.677149017375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.4819728E-04 (-0.3348413E-04) number of electron 559.9999889 magnetization augmentation part 35.0946019 magnetization free energy = -0.677148969178E+03 energy without entropy= -0.677148969178E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4917 2 -35.4917 3 -35.1375 4 -35.1375 5 -35.0244 6 -35.0244 7 -35.0244 8 -35.0244 9 -39.0789 10 -39.1817 11 -39.0279 12 -39.0278 13 -39.0179 14 -39.0179 15 -39.0179 16 -39.0179 17 -95.1133 18 -95.1133 19 -95.1133 20 -95.1133 21 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-------------------------------------------------------------------------------------- Alpha Z 1134.84922 1134.84922 1134.84922 Ewald -5240.77857 -8252.60642 -7146.94050 -0.00000 0.00000 369.36889 Hartree 5976.52887 3961.14258 4407.52234 -0.00015 0.00011 257.21027 E(xc) -2508.66779 -2513.38874 -2509.59375 0.00045 0.00003 1.13089 Local -8998.78984 -4190.44620 -5521.56710 0.00381 -0.00013 -610.21642 n-local -684.67516 -694.37505 -684.29949 0.00392 -0.00231 -2.23130 augment 157.05659 170.70164 155.60326 0.00020 0.00013 -0.29483 Kinetic 10177.64856 10398.53060 10177.35984 0.06880 -0.00043 -15.71649 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.95623 -14.97776 -13.71561 -0.00000 0.00000 0.43823 ------------------------------------------------------------------------------------- Total -0.78436 -0.57013 -0.78179 0.00000 0.00000 -0.31075 in kB -0.82592 -0.60034 -0.82321 0.00000 0.00000 -0.32722 external pressure = -0.75 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are 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-0.054387 0.007573 25.24523 5.97964 6.16828 -0.007359 0.054387 0.007573 13.64733 5.97964 2.99337 0.007359 0.054387 -0.007573 22.68873 3.22397 2.50601 -0.018954 -0.010966 -0.004684 16.20384 3.22397 6.65564 0.018954 -0.010966 0.004684 6.25155 4.77552 6.75652 0.018954 0.010966 0.004684 12.73644 4.77552 2.60690 -0.018954 0.010966 -0.004684 13.21130 0.00000 7.66031 0.044136 0.000000 -0.013514 5.77669 0.00000 1.70312 -0.044136 0.000000 0.013514 12.23324 0.00000 8.93055 0.021903 0.000000 0.022095 6.75475 0.00000 0.43287 -0.021903 0.000000 -0.022095 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5477438167 eV energy without entropy= -689.5477438167 energy(sigma->0) = -689.54774382 d Force = 0.9474745E-03[-0.730E-03, 0.262E-02] d Energy = 0.1123874E-02-0.176E-03 d Force = 0.4351330E+01[ 0.435E+01, 0.436E+01] d Ewald = 0.4858989E+01-0.508E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.5312112E-03 (-0.4674853E-02) number of electron 559.9999888 magnetization augmentation part 35.0907159 magnetization free energy = -0.677148486164E+03 energy without entropy= -0.677148486164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6704573E-04 (-0.1119573E-03) number of electron 559.9999888 magnetization augmentation part 35.0936814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0042 1.0042 free energy = -0.677148553210E+03 energy without entropy= -0.677148553210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.7565279E-05 (-0.2605128E-05) number of electron 559.9999888 magnetization augmentation part 35.0936814 magnetization free energy = -0.677148545644E+03 energy without entropy= -0.677148545644E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4900 2 -35.4900 3 -35.1346 4 -35.1346 5 -35.0230 6 -35.0230 7 -35.0230 8 -35.0230 9 -39.0798 10 -39.1804 11 -39.0272 12 -39.0272 13 -39.0166 14 -39.0166 15 -39.0166 16 -39.0166 17 -95.1122 18 -95.1122 19 -95.1122 20 -95.1122 21 -94.8498 22 -94.8498 23 -94.8498 24 -94.8498 25 -93.8486 26 -93.8486 27 -93.3574 28 -93.3574 29 -93.2206 30 -93.2206 31 -93.2206 32 -93.2206 33 -74.4121 34 -74.4121 35 -74.4121 36 -74.4121 37 -74.6012 38 -74.6013 39 -74.6012 40 -74.6013 41 -74.5910 42 -74.5910 43 -74.5910 44 -74.5910 45 -74.7881 46 -74.7880 47 -74.7881 48 -74.7880 49 -74.5955 50 -74.5955 51 -74.5955 52 -74.5955 53 -74.5063 54 -74.5063 55 -74.5063 56 -74.5063 57 -74.6899 58 -74.6899 59 -74.6899 60 -74.6899 61 -74.1668 62 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0.888E-15 0.000E+00 -.772E-11 0.255E-11 -.791E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44882 0.00000 3.88333 -0.000522 0.000000 0.004286 5.53791 0.00000 5.48007 0.000522 0.000000 -0.004286 2.93191 0.00000 8.84138 0.007025 0.000000 0.002834 16.05481 0.00000 0.52202 -0.007025 0.000000 -0.002834 23.01507 4.92855 7.79872 0.004343 -0.004738 0.010924 15.87476 4.92855 1.36319 -0.004343 -0.004738 -0.010924 5.92320 3.07109 1.46393 -0.004343 0.004738 -0.010924 13.06352 3.07109 7.89947 0.004343 0.004738 0.010924 9.49336 0.00000 4.68170 -0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.51758 3.99982 4.73207 -0.000000 0.000000 -0.000000 14.46914 3.99982 4.63133 -0.000000 0.000000 -0.000000 19.71281 4.00808 2.15952 -0.013127 0.002122 0.011899 19.17702 4.00808 7.00239 0.013127 0.002122 -0.011899 9.22547 3.99156 7.10313 0.013127 -0.002122 -0.011899 9.76126 3.99156 2.26027 -0.013127 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8.93023 0.022852 0.000000 0.020627 6.75399 0.00000 0.43317 -0.022852 0.000000 -0.020627 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5485638571 eV energy without entropy= -689.5485638571 energy(sigma->0) = -689.54856386 d Force = 0.7401752E-03[ 0.730E-03, 0.750E-03] d Energy = 0.8200404E-03-0.799E-04 d Force =-0.1334978E+00[-0.133E+00,-0.134E+00] d Ewald = 0.3245372E+00-0.458E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000820 1 .order -0.000803 -0.000813 -0.000793 (g-gl).g = 0.140E-01 g.g = 0.147E-01 gl.gl = 0.556E-02 g(Force) = 0.141E-01 g(Stress)= 0.647E-03 ortho =-0.888E-03 gamma = 2.52102 trial = 0.06516 opt step = 0.26062 (harmonic = 2.66265) maximal distance =0.00449721 next E = -689.564348 (d E = -0.01660) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2255103E-02 (-0.4152237E-01) number of electron 559.9999885 magnetization augmentation part 35.0864541 magnetization free energy = -0.677146298107E+03 energy without entropy= -0.677146298107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.5733434E-03 (-0.9567723E-03) number of electron 559.9999885 magnetization augmentation part 35.0943655 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9687 0.9687 free energy = -0.677146871450E+03 energy without entropy= -0.677146871450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.7923901E-04 (-0.2433886E-04) number of electron 559.9999885 magnetization augmentation part 35.0943655 magnetization free energy = -0.677146792211E+03 energy without entropy= -0.677146792211E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4854 2 -35.4854 3 -35.1293 4 -35.1293 5 -35.0199 6 -35.0199 7 -35.0199 8 -35.0199 9 -39.0786 10 -39.1770 11 -39.0243 12 -39.0243 13 -39.0128 14 -39.0128 15 -39.0128 16 -39.0128 17 -95.1112 18 -95.1112 19 -95.1112 20 -95.1112 21 -94.8474 22 -94.8474 23 -94.8474 24 -94.8474 25 -93.8481 26 -93.8481 27 -93.3547 28 -93.3547 29 -93.2170 30 -93.2170 31 -93.2170 32 -93.2170 33 -74.4118 34 -74.4118 35 -74.4118 36 -74.4118 37 -74.6030 38 -74.6030 39 -74.6030 40 -74.6030 41 -74.5931 42 -74.5931 43 -74.5931 44 -74.5931 45 -74.7876 46 -74.7876 47 -74.7876 48 -74.7876 49 -74.5956 50 -74.5956 51 -74.5956 52 -74.5956 53 -74.5038 54 -74.5038 55 -74.5038 56 -74.5038 57 -74.6871 58 -74.6871 59 -74.6871 60 -74.6871 61 -74.1621 62 -74.1621 63 -74.1621 64 -74.1621 65 -75.1895 66 -75.1895 67 -74.8496 68 -74.8496 69 -75.0683 70 -75.0684 71 -75.0683 72 -75.0684 73 -74.8380 74 -74.8380 75 -74.8380 76 -74.8380 77 -75.2608 78 -75.2608 79 -75.2608 80 -75.2608 81 -75.1222 82 -75.1222 83 -75.1222 84 -75.1222 85 -75.0371 86 -75.0371 87 -38.7218 88 -38.7218 89 -39.0885 90 -39.0885 91 -38.0017 92 -38.0017 93 -38.9513 94 -38.9513 95 -38.2211 96 -38.2210 97 -38.2211 98 -38.2210 99 -38.5300 100 -38.5301 101 -38.5300 102 -38.5301 103 -38.2541 104 -38.2541 105 -38.2541 106 -38.2541 107 -38.4783 108 -38.4783 109 -38.4783 110 -38.4783 111 -39.0185 112 -39.0185 113 -39.0185 114 -39.0185 115 -38.7033 116 -38.7033 117 -38.7033 118 -38.7033 119 -38.6294 120 -38.6294 121 -38.6294 122 -38.6294 123 -38.4728 124 -38.4728 125 -38.4728 126 -38.4728 127 -38.5577 128 -38.5577 129 -38.7126 130 -38.7126 E-fermi : -0.2180 XC(G=0): -8.5548 alpha+bet : -7.7456 Fermi energy: -0.2179736305 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-.160E-13 -.323E-10 -.280E-10 0.806E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44601 0.00000 3.88336 -0.000524 -0.000000 0.003658 5.53691 0.00000 5.47997 0.000524 0.000000 -0.003658 2.93193 0.00000 8.84178 0.007850 0.000000 0.001754 16.05099 0.00000 0.52155 -0.007850 0.000000 -0.001754 23.01020 4.92893 7.79965 0.005501 -0.004506 0.010242 15.87143 4.92893 1.36305 -0.005501 -0.004506 -0.010242 5.92208 3.07118 1.46336 -0.005501 0.004506 -0.010242 13.06084 3.07118 7.89997 0.005501 0.004506 0.010242 9.49146 0.00000 4.68166 0.000000 0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.51678 4.00005 4.73182 0.000000 0.000000 -0.000000 14.46614 4.00005 4.63151 0.000000 0.000000 -0.000000 19.70816 4.00856 2.16010 -0.009566 -0.003398 0.013122 19.17347 4.00856 7.00260 0.009566 -0.003398 -0.013122 9.22412 3.99154 7.10292 0.009566 0.003398 -0.013122 9.75880 3.99154 2.26041 -0.009566 0.003398 0.013122 21.33686 5.26094 4.72338 -0.029542 -0.018242 0.014548 17.54477 5.26094 4.43932 0.029542 -0.018242 -0.014548 7.59541 2.73916 4.53963 0.029542 0.018242 -0.014548 11.38751 2.73916 4.82370 -0.029542 0.018242 0.014548 17.05175 2.75045 9.27482 -0.048966 -0.010339 0.013346 21.82988 2.75045 -0.11213 0.048966 -0.010339 -0.013346 11.88053 5.24965 -0.01181 0.048966 0.010339 -0.013346 7.10240 5.24965 9.37514 -0.048966 0.010339 0.013346 3.94122 0.00000 2.53324 -0.022363 0.000000 0.008620 15.04170 0.00000 6.83009 0.022363 0.000000 -0.008620 2.23416 0.00000 5.72935 0.004860 0.000000 0.009802 16.74876 0.00000 3.63398 -0.004860 0.000000 -0.009802 23.44138 6.20496 1.05287 -0.003194 0.002335 0.004956 15.44025 6.20496 8.10983 0.003194 0.002335 -0.004956 5.49090 1.79515 8.21014 0.003194 -0.002335 -0.004956 13.49203 1.79515 1.15319 -0.003194 -0.002335 0.004956 20.44905 3.86446 8.58298 0.013877 -0.037439 0.042678 18.43258 3.86446 0.57972 -0.013877 -0.037439 -0.042678 8.48323 4.13564 0.68004 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0.024849 0.000000 0.015303 6.75172 0.00000 0.43407 -0.024849 0.000000 -0.015303 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5505342431 eV energy without entropy= -689.5505342431 energy(sigma->0) = -689.55053424 d Force = 0.1822584E-02[ 0.146E-02, 0.219E-02] d Energy = 0.1970386E-02-0.148E-03 d Force =-0.4002992E+00[-0.400E+00,-0.401E+00] d Ewald = 0.9742978E+00-0.137E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7638418E-02 (-0.1656302E+00) number of electron 559.9999879 magnetization augmentation part 35.0804029 magnetization free energy = -0.677139233032E+03 energy without entropy= -0.677139233032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2225741E-02 (-0.3787345E-02) number of electron 559.9999879 magnetization augmentation part 35.0961804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9739 0.9739 free energy = -0.677141458773E+03 energy without entropy= -0.677141458773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.3093843E-03 (-0.1040099E-03) number of electron 559.9999879 magnetization augmentation part 35.1002187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3727 1.0891 1.6564 free energy = -0.677141149389E+03 energy without entropy= -0.677141149389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.7116438E-04 (-0.4307598E-04) number of electron 559.9999879 magnetization augmentation part 35.1002187 magnetization free energy = -0.677141078224E+03 energy without entropy= -0.677141078224E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4776 2 -35.4776 3 -35.1207 4 -35.1207 5 -35.0175 6 -35.0175 7 -35.0175 8 -35.0175 9 -39.0769 10 -39.1706 11 -39.0180 12 -39.0180 13 -39.0041 14 -39.0042 15 -39.0041 16 -39.0042 17 -95.1135 18 -95.1135 19 -95.1135 20 -95.1135 21 -94.8454 22 -94.8454 23 -94.8454 24 -94.8454 25 -93.8499 26 -93.8499 27 -93.3530 28 -93.3530 29 -93.2110 30 -93.2109 31 -93.2110 32 -93.2109 33 -74.4117 34 -74.4117 35 -74.4117 36 -74.4117 37 -74.6086 38 -74.6086 39 -74.6086 40 -74.6086 41 -74.5957 42 -74.5957 43 -74.5957 44 -74.5957 45 -74.7870 46 -74.7870 47 -74.7870 48 -74.7870 49 -74.5936 50 -74.5936 51 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0.024888 -0.024989 -0.049518 18.25934 6.27201 6.80946 -0.024888 -0.024989 0.049518 8.31439 1.72901 6.90892 -0.024888 0.024989 0.049518 10.66093 1.72901 2.45427 0.024888 0.024989 -0.049518 20.48940 2.10405 5.53382 -0.007125 0.017012 0.014494 18.37583 2.10405 3.63044 0.007125 0.017012 -0.014494 8.43088 5.89698 3.72991 0.007125 -0.017012 -0.014494 10.54445 5.89698 5.63328 -0.007125 -0.017012 0.014494 20.17386 1.68980 7.02333 0.015881 -0.001895 -0.008243 18.69136 1.68980 2.14093 -0.015881 -0.001895 0.008243 8.74641 6.31123 2.24040 -0.015881 0.001895 0.008243 10.22891 6.31123 7.12279 0.015881 0.001895 -0.008243 3.69417 2.01864 3.09534 0.001544 -0.020552 -0.005710 15.28115 2.01864 6.26785 -0.001544 -0.020552 0.005710 25.22610 5.98238 6.16839 -0.001544 0.020552 0.005710 13.63912 5.98238 2.99588 0.001544 0.020552 -0.005710 22.67103 3.22246 2.50890 0.010081 -0.021311 0.008391 16.19419 3.22246 6.65536 -0.010081 -0.021311 -0.008391 6.24924 4.77856 6.75483 -0.010081 0.021311 -0.008391 12.72608 4.77856 2.60836 0.010081 0.021311 0.008391 13.20772 0.00000 7.65457 -0.007104 0.000000 0.012080 5.76761 0.00000 1.70862 0.007104 0.000000 -0.012080 12.22815 0.00000 8.92732 0.029497 0.000000 0.003976 6.74717 0.00000 0.43587 -0.029497 0.000000 -0.003976 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5522375646 eV energy without entropy= -689.5522375646 energy(sigma->0) = -689.55223756 d Force = 0.1373687E-02[-0.163E-03, 0.291E-02] d Energy = 0.1703321E-02-0.330E-03 d Force =-0.7995114E+00[-0.799E+00,-0.800E+00] d Ewald = 0.1951835E+01-0.275E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.6854257E-03 (-0.1073930E-01) number of electron 559.9999878 magnetization augmentation part 35.0966400 magnetization free energy = -0.677140463963E+03 energy without entropy= -0.677140463963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1903677E-03 (-0.2706839E-03) number of electron 559.9999878 magnetization augmentation part 35.1000639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1413 1.1413 free energy = -0.677140654331E+03 energy without entropy= -0.677140654331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3196417E-04 (-0.7871198E-05) number of electron 559.9999878 magnetization augmentation part 35.1000639 magnetization free energy = -0.677140622366E+03 energy without entropy= -0.677140622366E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2932026 Edisp (eV): -12.41296 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1135.97268 1135.97268 1135.97268 Ewald -5239.92108 -8251.81430 -7150.13634 0.00000 -0.00000 373.35039 Hartree 5980.99367 3962.68767 4403.47701 -0.00016 0.00010 258.40953 E(xc) -2508.87064 -2513.58762 -2509.79249 0.00044 0.00003 1.13198 Local -9006.16234 -4194.17049 -5514.69275 0.00385 -0.00013 -615.02628 n-local -684.69029 -694.26673 -684.23563 0.00402 -0.00240 -2.16111 augment 157.18475 170.79020 155.59175 0.00044 0.00018 -0.32293 Kinetic 10179.79706 10399.46304 10177.28248 0.06890 -0.00035 -15.89611 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.93976 -14.95931 -13.68943 -0.00000 0.00000 0.44225 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7.02240 0.013913 0.000485 -0.010791 18.68968 1.68980 2.14148 -0.013913 0.000485 0.010791 8.74546 6.31131 2.24086 -0.013913 -0.000485 0.010791 10.22855 6.31131 7.12178 0.013913 -0.000485 -0.010791 3.69408 2.01832 3.09524 0.000355 -0.001094 -0.003535 15.27993 2.01832 6.26740 -0.000355 -0.001094 0.003535 25.22415 5.98278 6.16802 -0.000355 0.001094 0.003535 13.63830 5.98278 2.99586 0.000355 0.001094 -0.003535 22.66935 3.22209 2.50901 -0.000641 -0.017733 0.003031 16.19311 3.22209 6.65487 0.000641 -0.017733 -0.003031 6.24888 4.77902 6.75425 0.000641 0.017733 -0.003031 12.72513 4.77902 2.60839 -0.000641 0.017733 0.003031 13.20726 0.00000 7.65369 -0.005069 0.000000 0.009887 5.76675 0.00000 1.70895 0.005069 0.000000 -0.009887 12.22785 0.00000 8.92657 0.028982 0.000000 -0.010175 6.74616 0.00000 0.43608 -0.028982 -0.000000 0.010175 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5535839649 eV energy without entropy= -689.5535839649 energy(sigma->0) = -689.55358396 d Force = 0.1308580E-02[ 0.983E-03, 0.163E-02] d Energy = 0.1346400E-02-0.378E-04 d Force =-0.2537491E+01[-0.254E+01,-0.254E+01] d Ewald =-0.1704564E+01-0.833E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001346 1 .order -0.001325 -0.001678 -0.000973 (g-gl).g = 0.529E-02 g.g = 0.927E-02 gl.gl = 0.147E-01 g(Force) = 0.911E-02 g(Stress)= 0.163E-03 ortho =-0.216E-03 gamma = 0.35943 trial = 0.18244 opt step = 0.43414 (harmonic = 0.43414) maximal distance =0.00304891 next E = -689.554234 (d E = -0.00200) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2293051E-02 (-0.2012982E-01) number of electron 559.9999876 magnetization augmentation part 35.1000736 magnetization free energy = -0.677138361279E+03 energy without entropy= -0.677138361279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3447816E-03 (-0.4987922E-03) number of electron 559.9999876 magnetization augmentation part 35.1046687 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1517 1.1517 free energy = -0.677138706061E+03 energy without entropy= -0.677138706061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.6732963E-04 (-0.1501128E-04) number of electron 559.9999876 magnetization augmentation part 35.1046687 magnetization free energy = -0.677138638731E+03 energy without entropy= -0.677138638731E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4724 2 -35.4724 3 -35.1163 4 -35.1163 5 -35.0175 6 -35.0176 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interactions contributing to vdW energy: 2932584 Edisp (eV): -12.41545 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1136.18708 1136.18708 1136.18708 Ewald -5236.80617 -8252.02492 -7150.68215 0.00000 0.00000 373.39686 Hartree 5983.11716 3963.39746 4403.47764 -0.00016 0.00011 258.43098 E(xc) -2508.97480 -2513.69781 -2509.90492 0.00044 0.00003 1.13285 Local -9011.50230 -4195.11250 -5514.33476 0.00386 -0.00013 -615.00241 n-local -684.68627 -694.34821 -684.35707 0.00402 -0.00235 -2.19412 augment 157.21471 170.83245 155.62686 0.00040 0.00023 -0.32825 Kinetic 10180.11064 10400.14751 10178.02333 0.06889 -0.00035 -15.91267 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.94388 -14.96023 -13.68956 -0.00000 0.00000 0.44158 ------------------------------------------------------------------------------------- Total 0.71616 0.42082 0.34646 0.00000 0.00000 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-0.003490 0.014014 10.22806 6.31142 7.12039 0.010693 -0.003490 -0.014014 3.69396 2.01788 3.09511 -0.001567 0.025798 -0.000600 15.27824 2.01788 6.26678 0.001567 0.025798 0.000600 25.22146 5.98334 6.16751 0.001567 -0.025798 0.000600 13.63718 5.98334 2.99585 -0.001567 -0.025798 -0.000600 22.66703 3.22158 2.50916 -0.015826 -0.012550 -0.004466 16.19161 3.22158 6.65419 0.015826 -0.012550 0.004466 6.24839 4.77964 6.75346 0.015826 0.012550 0.004466 12.72381 4.77964 2.60843 -0.015826 0.012550 -0.004466 13.20663 0.00000 7.65247 -0.001744 -0.000000 0.006831 5.76557 0.00000 1.70942 0.001744 -0.000000 -0.006831 12.22744 0.00000 8.92553 0.028019 -0.000000 -0.029687 6.74475 0.00000 0.43636 -0.028019 -0.000000 0.029687 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5540847552 eV energy without entropy= -689.5540847552 energy(sigma->0) = -689.55408476 d Force = 0.6316832E-03[-0.923E-04, 0.136E-02] d Energy = 0.5007903E-03 0.131E-03 d Force =-0.3507737E+01[-0.351E+01,-0.350E+01] d Ewald =-0.2358677E+01-0.115E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.5401526E-03 (-0.1147005E-01) number of electron 559.9999875 magnetization augmentation part 35.1068938 magnetization free energy = -0.677139246214E+03 energy without entropy= -0.677139246214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1962726E-03 (-0.2603151E-03) number of electron 559.9999875 magnetization augmentation part 35.1063682 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0153 1.0153 free energy = -0.677139442486E+03 energy without entropy= -0.677139442486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.1594501E-04 (-0.7687871E-05) number of electron 559.9999875 magnetization augmentation part 35.1063682 magnetization free energy = -0.677139426541E+03 energy without entropy= -0.677139426541E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4734 2 -35.4734 3 -35.1173 4 -35.1173 5 -35.0196 6 -35.0196 7 -35.0196 8 -35.0196 9 -39.0752 10 -39.1578 11 -39.0131 12 -39.0131 13 -39.0020 14 -39.0020 15 -39.0020 16 -39.0020 17 -95.1091 18 -95.1091 19 -95.1091 20 -95.1091 21 -94.8375 22 -94.8375 23 -94.8375 24 -94.8375 25 -93.8525 26 -93.8525 27 -93.3445 28 -93.3445 29 -93.2136 30 -93.2136 31 -93.2136 32 -93.2136 33 -74.4046 34 -74.4046 35 -74.4046 36 -74.4046 37 -74.6049 38 -74.6049 39 -74.6049 40 -74.6049 41 -74.5965 42 -74.5965 43 -74.5965 44 -74.5965 45 -74.7862 46 -74.7862 47 -74.7862 48 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----------------------------------------------------------------------------------------------- -.113E-09 -.175E-09 0.117E-09 -.274E-12 -.131E-11 0.114E-12 0.339E-13 0.284E-13 0.213E-13 0.134E-10 0.513E-11 0.254E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.43789 0.00000 3.88277 -0.000987 -0.000000 0.003364 5.53403 0.00000 5.47875 0.000987 -0.000000 -0.003364 2.93236 0.00000 8.84204 0.006720 -0.000000 0.001958 16.03957 0.00000 0.51948 -0.006720 -0.000000 -0.001958 22.99639 4.92999 7.80152 0.005931 -0.003110 0.007484 15.86164 4.92999 1.36159 -0.005931 -0.003110 -0.007484 5.91859 3.07161 1.46080 -0.005931 0.003110 -0.007484 13.05334 3.07161 7.90072 0.005931 0.003110 0.007484 9.48596 0.00000 4.68076 0.000000 -0.000000 -0.000000 -0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.51444 4.00080 4.73036 0.000000 -0.000000 -0.000000 14.45749 4.00080 4.63116 0.000000 -0.000000 -0.000000 19.69459 4.00945 2.16172 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0.010282 8.53358 6.55330 0.38623 0.006825 -0.001144 0.010282 10.43834 6.55330 8.97529 -0.006825 -0.001144 -0.010282 21.28354 2.94971 1.26899 -0.007674 -0.000383 0.012911 17.57449 2.94971 7.89412 0.007674 -0.000383 -0.012911 7.63144 5.05189 7.99333 0.007674 0.000383 -0.012911 11.34048 5.05189 1.36819 -0.007674 0.000383 0.012911 22.81070 5.33402 4.83375 0.011216 -0.007901 -0.003212 16.04733 5.33402 4.32936 -0.011216 -0.007901 0.003212 6.10428 2.66758 4.42857 -0.011216 0.007901 0.003212 12.86765 2.66758 4.93295 0.011216 0.007901 -0.003212 3.39847 2.68951 0.10446 0.060984 0.004736 -0.002096 15.57346 2.68951 9.25706 -0.060984 0.004736 0.002096 25.51651 5.31209 9.15785 -0.060984 -0.004736 0.002096 13.34152 5.31209 0.00525 0.060984 -0.004736 -0.002096 0.76339 0.00000 1.93056 0.032086 -0.000000 -0.024941 18.20853 0.00000 7.43096 -0.032086 -0.000000 0.024941 10.00595 0.00000 6.64213 -0.009386 -0.000000 0.011999 8.96597 0.00000 2.71939 0.009386 -0.000000 -0.011999 3.63752 2.71949 6.09730 0.010099 0.036135 0.008926 15.33441 2.71949 3.26422 -0.010099 0.036135 -0.008926 25.27746 5.28211 3.16501 -0.010099 -0.036135 -0.008926 13.58057 5.28211 5.99809 0.010099 -0.036135 0.008926 20.42301 5.82797 1.49045 0.014186 -0.016565 -0.039338 18.43502 5.82797 7.67265 -0.014186 -0.016565 0.039338 8.49197 2.17363 7.77186 -0.014186 0.016565 0.039338 10.47996 2.17363 1.58966 0.014186 0.016565 -0.039338 19.82189 2.18521 6.24043 -0.018208 0.000185 0.003468 19.03614 2.18521 2.92267 0.018208 0.000185 -0.003468 9.09309 5.81639 3.02188 0.018208 -0.000185 -0.003468 9.87884 5.81639 6.33964 -0.018208 -0.000185 0.003468 3.61817 3.00123 3.18010 0.004039 -0.030216 0.003659 15.35376 3.00123 6.18142 -0.004039 -0.030216 -0.003659 25.29681 5.00037 6.08222 -0.004039 0.030216 -0.003659 13.56122 5.00037 3.08089 0.004039 0.030216 0.003659 12.25816 0.00000 7.94368 0.004999 -0.000000 0.008176 6.71377 0.00000 1.41784 -0.004999 -0.000000 -0.008176 1.73374 0.00000 2.09176 -0.012782 -0.000000 0.003753 17.23818 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0.035853 20.60180 6.27020 2.35562 0.028411 0.013846 0.016886 18.25623 6.27020 6.80749 -0.028411 0.013846 -0.016886 8.31318 1.73140 6.90670 -0.028411 -0.013846 -0.016886 10.65875 1.73140 2.45482 0.028411 -0.013846 0.016886 20.48726 2.10877 5.53274 0.014856 0.013698 -0.015512 18.37078 2.10877 3.63036 -0.014856 0.013698 0.015512 8.42772 5.89283 3.72957 -0.014856 -0.013698 0.015512 10.54420 5.89283 5.63195 0.014856 -0.013698 -0.015512 20.17146 1.68990 7.02012 0.006005 0.007653 -0.018149 18.68657 1.68990 2.14298 -0.006005 0.007653 0.018149 8.74352 6.31170 2.24219 -0.006005 -0.007653 0.018149 10.22840 6.31170 7.11933 0.006005 -0.007653 -0.018149 3.69406 2.01790 3.09508 -0.001271 0.022446 0.000004 15.27787 2.01790 6.26644 0.001271 0.022446 -0.000004 25.22092 5.98370 6.16723 0.001271 -0.022446 -0.000004 13.63711 5.98370 2.99587 -0.001271 -0.022446 0.000004 22.66643 3.22116 2.50924 -0.013251 -0.012147 -0.002052 16.19160 3.22116 6.65387 0.013251 -0.012147 0.002052 6.24855 4.78044 6.75307 0.013251 0.012147 0.002052 12.72338 4.78044 2.60845 -0.013251 0.012147 -0.002052 13.20691 0.00000 7.65178 0.000549 -0.000000 0.002916 5.76502 0.00000 1.70974 -0.000549 -0.000000 -0.002916 12.22817 0.00000 8.92461 0.025314 -0.000000 -0.027558 6.74376 0.00000 0.43691 -0.025314 -0.000000 0.027558 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5552470629 eV energy without entropy= -689.5552470629 energy(sigma->0) = -689.55524706 d Force = 0.1201257E-02[ 0.103E-02, 0.137E-02] d Energy = 0.1162308E-02 0.389E-04 d Force =-0.1639089E+01[-0.164E+01,-0.164E+01] d Ewald =-0.1582155E+01-0.569E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001162 1 .order -0.001191 -0.001362 -0.001020 (g-gl).g = 0.783E-02 g.g = 0.650E-02 gl.gl = 0.927E-02 g(Force) = 0.620E-02 g(Stress)= 0.302E-03 ortho =-0.773E-03 gamma = 0.84434 trial = 0.23278 opt step = 0.92762 (harmonic = 0.92762) maximal distance =0.00605317 next E = -689.556798 (d E = -0.00271) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1432185E-02 (-0.1035108E+00) number of electron 559.9999873 magnetization augmentation part 35.1081847 magnetization free energy = -0.677138010301E+03 energy without entropy= -0.677138010301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1807438E-02 (-0.2388334E-02) number of electron 559.9999873 magnetization augmentation part 35.1089142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9962 0.9962 free energy = -0.677139817738E+03 energy without entropy= -0.677139817738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1685884E-03 (-0.7698224E-04) number of electron 559.9999873 magnetization augmentation part 35.1102550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3827 1.0624 1.7031 free energy = -0.677139649150E+03 energy without entropy= -0.677139649150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3403302E-04 (-0.4072407E-04) number of electron 559.9999873 magnetization augmentation part 35.1102550 magnetization free energy = -0.677139615117E+03 energy without entropy= -0.677139615117E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4763 2 -35.4763 3 -35.1169 4 -35.1169 5 -35.0189 6 -35.0189 7 -35.0189 8 -35.0189 9 -39.0782 10 -39.1562 11 -39.0124 12 -39.0124 13 -39.0026 14 -39.0026 15 -39.0026 16 -39.0026 17 -95.1077 18 -95.1076 19 -95.1077 20 -95.1076 21 -94.8318 22 -94.8318 23 -94.8318 24 -94.8318 25 -93.8519 26 -93.8519 27 -93.3434 28 -93.3434 29 -93.2156 30 -93.2156 31 -93.2156 32 -93.2156 33 -74.4008 34 -74.4008 35 -74.4008 36 -74.4008 37 -74.6023 38 -74.6023 39 -74.6023 40 -74.6023 41 -74.5873 42 -74.5873 43 -74.5873 44 -74.5873 45 -74.7917 46 -74.7917 47 -74.7917 48 -74.7917 49 -74.5790 50 -74.5790 51 -74.5790 52 -74.5790 53 -74.4917 54 -74.4917 55 -74.4917 56 -74.4917 57 -74.6840 58 -74.6840 59 -74.6840 60 -74.6840 61 -74.1573 62 -74.1573 63 -74.1573 64 -74.1573 65 -75.1770 66 -75.1770 67 -74.8361 68 -74.8361 69 -75.0667 70 -75.0667 71 -75.0667 72 -75.0667 73 -74.8318 74 -74.8318 75 -74.8318 76 -74.8318 77 -75.2656 78 -75.2656 79 -75.2656 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0.020812 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5565396264 eV energy without entropy= -689.5565396264 energy(sigma->0) = -689.55653963 d Force = 0.1178393E-02[-0.721E-03, 0.308E-02] d Energy = 0.1292563E-02-0.114E-03 d Force =-0.4892385E+01[-0.489E+01,-0.489E+01] d Ewald =-0.4721495E+01-0.171E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.3618288E-02 (-0.1450431E-01) number of electron 559.9999873 magnetization augmentation part 35.1122542 magnetization free energy = -0.677143267438E+03 energy without entropy= -0.677143267438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2342836E-03 (-0.4055052E-03) number of electron 559.9999873 magnetization augmentation part 35.1063064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1851 1.1851 free energy = -0.677143501721E+03 energy without entropy= -0.677143501721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.4354183E-04 (-0.1514249E-04) number of electron 559.9999873 magnetization augmentation part 35.1063064 magnetization free energy = -0.677143458179E+03 energy without entropy= -0.677143458179E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4790 2 -35.4790 3 -35.1197 4 -35.1197 5 -35.0210 6 -35.0210 7 -35.0210 8 -35.0210 9 -39.0781 10 -39.1590 11 -39.0144 12 -39.0144 13 -39.0041 14 -39.0041 15 -39.0041 16 -39.0041 17 -95.1112 18 -95.1112 19 -95.1112 20 -95.1112 21 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0.00000 5.73924 -0.000364 -0.000000 0.007026 16.72991 0.00000 3.62130 0.000364 0.000000 -0.007026 23.42328 6.20999 1.05481 -0.010253 0.000445 -0.000218 15.43389 6.20999 8.10747 0.010253 0.000445 0.000218 5.49107 1.79394 8.20660 0.010253 -0.000445 0.000218 13.48046 1.79394 1.15394 -0.010253 -0.000445 -0.000218 20.43642 3.86032 8.58340 -0.012486 0.041048 -0.043926 18.42075 3.86032 0.57888 0.012486 0.041048 0.043926 8.47793 4.14361 0.67801 0.012486 -0.041048 0.043926 10.49360 4.14361 8.68253 -0.012486 -0.041048 -0.043926 20.91819 4.15450 3.83621 0.015252 -0.008979 -0.011744 17.93898 4.15450 5.32607 -0.015252 -0.008979 0.011744 7.99616 3.84943 5.42520 -0.015252 0.008979 0.011744 10.97538 3.84943 3.93534 0.015252 0.008979 -0.011744 20.74002 5.08285 6.06839 0.005380 0.003216 0.021433 18.11715 5.08285 3.09389 -0.005380 0.003216 -0.021433 8.17433 2.92108 3.19302 -0.005380 -0.003216 -0.021433 10.79721 2.92108 6.16752 0.005380 -0.003216 0.021433 20.88154 6.57521 4.13286 0.006002 0.023710 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0.007337 0.021672 0.012848 0.76072 0.00000 1.93322 -0.026688 0.000000 -0.004097 18.21081 0.00000 7.42732 0.026688 -0.000000 0.004097 10.00623 0.00000 6.64151 0.005834 0.000000 -0.001934 8.96531 0.00000 2.71903 -0.005834 -0.000000 0.001934 3.63772 2.72282 6.09811 0.008039 0.009035 0.022199 15.33382 2.72282 3.26243 -0.008039 0.009035 -0.022199 25.27663 5.28111 3.16330 -0.008039 -0.009035 -0.022199 13.58053 5.28111 5.99898 0.008039 -0.009035 0.022199 20.42056 5.82880 1.49137 0.007170 0.002854 0.008341 18.43660 5.82880 7.67091 -0.007170 0.002854 -0.008341 8.49379 2.17513 7.77004 -0.007170 -0.002854 -0.008341 10.47775 2.17513 1.59050 0.007170 -0.002854 0.008341 19.82110 2.18676 6.23762 0.022550 -0.013451 -0.014115 19.03607 2.18676 2.92466 -0.022550 -0.013451 0.014115 9.09325 5.81716 3.02379 -0.022550 0.013451 0.014115 9.87828 5.81716 6.33675 0.022550 0.013451 -0.014115 3.61747 3.00092 3.18082 -0.010153 -0.005653 -0.005466 15.35406 3.00092 6.17972 0.010153 -0.005653 0.005466 25.29688 5.00300 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-0.000585 25.21974 5.98565 6.16623 -0.000970 0.000191 -0.000585 13.63743 5.98565 2.99605 0.000970 0.000191 0.000585 22.66494 3.21963 2.50949 -0.003090 -0.010895 0.005692 16.19223 3.21963 6.65280 0.003090 -0.010895 -0.005692 6.24941 4.78430 6.75193 0.003090 0.010895 -0.005692 12.72213 4.78430 2.60862 -0.003090 0.010895 0.005692 13.20863 0.00000 7.64935 0.003841 0.000000 -0.009816 5.76291 0.00000 1.71119 -0.003841 0.000000 0.009816 12.23173 0.00000 8.92124 0.013485 0.000000 -0.003605 6.73981 0.00000 0.43930 -0.013485 0.000000 0.003605 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5579486358 eV energy without entropy= -689.5579486358 energy(sigma->0) = -689.55794864 d Force = 0.1162020E-02[ 0.740E-03, 0.158E-02] d Energy = 0.1409009E-02-0.247E-03 d Force = 0.2267612E+01[ 0.227E+01, 0.227E+01] d Ewald = 0.6717011E+00 0.160E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001409 1 .order -0.001372 -0.001815 -0.000928 (g-gl).g = 0.779E-02 g.g = 0.968E-02 gl.gl = 0.650E-02 g(Force) = 0.857E-02 g(Stress)= 0.111E-02 ortho =-0.107E-02 gamma = 1.19754 trial = 0.21617 opt step = 0.44212 (harmonic = 0.44212) maximal distance =0.00383606 next E = -689.558396 (d E = -0.00186) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2698962E-02 (-0.1558480E-01) number of electron 559.9999872 magnetization augmentation part 35.1064210 magnetization free energy = -0.677146200683E+03 energy without entropy= -0.677146200683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2327224E-03 (-0.4112166E-03) number of electron 559.9999872 magnetization augmentation part 35.1012743 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2512 1.2512 free energy = -0.677146433405E+03 energy without entropy= -0.677146433405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.4683465E-04 (-0.1671008E-04) number of electron 559.9999872 magnetization augmentation part 35.1012743 magnetization free energy = -0.677146386571E+03 energy without entropy= -0.677146386571E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4798 2 -35.4798 3 -35.1220 4 -35.1220 5 -35.0221 6 -35.0221 7 -35.0221 8 -35.0221 9 -39.0759 10 -39.1637 11 -39.0162 12 -39.0162 13 -39.0058 14 -39.0058 15 -39.0058 16 -39.0058 17 -95.1139 18 -95.1139 19 -95.1139 20 -95.1139 21 -94.8390 22 -94.8390 23 -94.8390 24 -94.8390 25 -93.8534 26 -93.8534 27 -93.3472 28 -93.3472 29 -93.2142 30 -93.2142 31 -93.2142 32 -93.2142 33 -74.3877 34 -74.3877 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16.19291 3.21934 6.65270 0.002775 -0.010490 -0.005807 6.24982 4.78584 6.75193 0.002775 0.010490 -0.005807 12.72215 4.78584 2.60873 -0.002775 0.010490 0.005807 13.20954 0.00000 7.64894 -0.000234 0.000000 -0.011322 5.76243 0.00000 1.71172 0.000234 0.000000 0.011322 12.23319 0.00000 8.92056 0.009972 0.000000 0.014556 6.73878 0.00000 0.44010 -0.009972 0.000000 -0.014556 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5583298160 eV energy without entropy= -689.5583298160 energy(sigma->0) = -689.55832982 d Force = 0.2567566E-03[-0.260E-03, 0.773E-03] d Energy = 0.3811802E-03-0.124E-03 d Force = 0.2367000E+01[ 0.237E+01, 0.237E+01] d Ewald = 0.6989795E+00 0.167E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4154405E-02 (-0.1431783E-01) number of electron 559.9999871 magnetization augmentation part 35.1041591 magnetization free energy = -0.677150587810E+03 energy without entropy= -0.677150587810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1158487E-03 (-0.3467478E-03) number of electron 559.9999871 magnetization augmentation part 35.0982202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2459 1.2459 free energy = -0.677150703659E+03 energy without entropy= -0.677150703659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.5129626E-04 (-0.1562129E-04) number of electron 559.9999871 magnetization augmentation part 35.0982202 magnetization free energy = -0.677150652362E+03 energy without entropy= -0.677150652362E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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7.8551 0.00000 313 7.8900 0.00000 314 7.9600 0.00000 315 7.9649 0.00000 316 7.9823 0.00000 317 8.0110 0.00000 318 8.0144 0.00000 319 8.0503 0.00000 320 8.0808 0.00000 321 8.0912 0.00000 322 8.1102 0.00000 323 8.1649 0.00000 324 8.2383 0.00000 325 8.2705 0.00000 326 8.2819 0.00000 327 8.2919 0.00000 328 8.3288 0.00000 329 8.3867 0.00000 330 8.4355 0.00000 331 8.4725 0.00000 332 8.5053 0.00000 333 8.5331 0.00000 334 8.5366 0.00000 335 8.5370 0.00000 336 8.5786 0.00000 337 8.6241 0.00000 338 8.6299 0.00000 339 8.7152 0.00000 340 8.7353 0.00000 341 8.7625 0.00000 342 8.7710 0.00000 343 8.7999 0.00000 344 8.8174 0.00000 345 8.8194 0.00000 346 8.8662 0.00000 347 8.9164 0.00000 348 8.9587 0.00000 349 8.9652 0.00000 350 9.0555 0.00000 351 9.0667 0.00000 352 9.1015 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1982 2.00000 2 -28.1982 2.00000 3 -27.8583 2.00000 4 -27.8583 2.00000 5 -27.7545 2.00000 6 -27.7545 2.00000 7 -27.7485 2.00000 8 -27.7485 2.00000 9 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-0.008394 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5594000937 eV energy without entropy= -689.5594000937 energy(sigma->0) = -689.55940009 d Force = 0.9704668E-03[ 0.669E-03, 0.127E-02] d Energy = 0.1070278E-02-0.998E-04 d Force = 0.1713944E+01[ 0.171E+01, 0.172E+01] d Ewald =-0.1267138E+00 0.184E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001070 1 .order -0.001070 -0.001409 -0.000732 (g-gl).g = 0.563E-02 g.g = 0.577E-02 gl.gl = 0.968E-02 g(Force) = 0.554E-02 g(Stress)= 0.236E-03 ortho =-0.655E-03 gamma = 0.58174 trial = 0.26136 opt step = 0.54355 (harmonic = 0.54355) maximal distance =0.00319052 next E = -689.559795 (d E = -0.00147) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3731963E-02 (-0.1666566E-01) number of electron 559.9999871 magnetization augmentation part 35.1018929 magnetization free energy = -0.677154435621E+03 energy without entropy= -0.677154435621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1157810E-03 (-0.3987308E-03) number of electron 559.9999871 magnetization augmentation part 35.0952330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2498 1.2498 free energy = -0.677154551402E+03 energy without entropy= -0.677154551402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.6144381E-04 (-0.2002930E-04) number of electron 559.9999871 magnetization augmentation part 35.0952330 magnetization free energy = -0.677154489959E+03 energy without entropy= -0.677154489959E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.95418 -14.97292 -13.69013 0.00000 0.00000 0.43892 ------------------------------------------------------------------------------------- Total -0.50371 -0.16329 -0.03900 0.00000 0.00000 -0.23709 in kB -0.53058 -0.17200 -0.04108 0.00000 0.00000 -0.24974 external pressure = -0.25 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 650.00 volume of cell : 1521.02 direct lattice vectors reciprocal lattice vectors 19.886750955 0.000000000 -0.199772036 0.050333120 -0.062438001 0.004816585 9.943375478 8.007943690 -0.099886018 0.000000000 0.124876003 0.000000000 -0.914857183 0.000000000 9.560219875 0.001051770 0.000000000 0.104700753 length of vectors 19.887754333 12.767452966 9.603893363 0.080343802 0.124876003 0.104706036 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.73698 0.00000 0.44052 -0.008971 -0.000000 -0.001442 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5597865122 eV energy without entropy= -689.5597865122 energy(sigma->0) = -689.55978651 d Force = 0.3630238E-03[ 0.417E-05, 0.722E-03] d Energy = 0.3864185E-03-0.234E-04 d Force = 0.1847891E+01[ 0.185E+01, 0.185E+01] d Ewald =-0.1392678E+00 0.199E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3453094E-02 (-0.1657845E-01) number of electron 559.9999872 magnetization augmentation part 35.0993781 magnetization free energy = -0.677158004496E+03 energy without entropy= -0.677158004496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1671993E-03 (-0.4081817E-03) number of electron 559.9999872 magnetization augmentation part 35.0950138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9867 0.9867 free energy = -0.677158171695E+03 energy without entropy= -0.677158171695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.5371690E-04 (-0.1502166E-04) number of electron 559.9999872 magnetization augmentation part 35.0950138 magnetization free energy = -0.677158117979E+03 energy without entropy= -0.677158117979E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4815 2 -35.4815 3 -35.1233 4 -35.1233 5 -35.0292 6 -35.0292 7 -35.0292 8 -35.0292 9 -39.0809 10 -39.1632 11 -39.0232 12 -39.0232 13 -39.0166 14 -39.0166 15 -39.0166 16 -39.0166 17 -95.1185 18 -95.1185 19 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-0.002116 -0.001706 25.21854 5.98988 6.16363 -0.000227 0.002116 -0.001706 13.63776 5.98988 2.99523 0.000227 0.002116 0.001706 22.66352 3.21880 2.50760 -0.010227 -0.007164 0.001087 16.19278 3.21880 6.65125 0.010227 -0.007164 -0.001087 6.24986 4.79024 6.75171 0.010227 0.007164 -0.001087 12.72061 4.79024 2.60807 -0.010227 0.007164 0.001087 13.20985 0.00000 7.64673 0.017721 0.000000 -0.017092 5.76061 0.00000 1.71305 -0.017721 0.000000 0.017092 12.23484 0.00000 8.91929 0.009403 0.000000 -0.001847 6.73562 0.00000 0.44049 -0.009403 0.000000 0.001847 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5609349465 eV energy without entropy= -689.5609349465 energy(sigma->0) = -689.56093495 d Force = 0.1153678E-02[ 0.798E-03, 0.151E-02] d Energy = 0.1148434E-02 0.524E-05 d Force =-0.2156542E+01[-0.216E+01,-0.216E+01] d Ewald =-0.3402455E+01 0.125E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001148 1 .order -0.001185 -0.001536 -0.000834 (g-gl).g = 0.445E-02 g.g = 0.488E-02 gl.gl = 0.577E-02 g(Force) = 0.474E-02 g(Stress)= 0.146E-03 ortho =-0.659E-04 gamma = 0.77173 trial = 0.31780 opt step = 0.69543 (harmonic = 0.69543) maximal distance =0.00346536 next E = -689.561467 (d E = -0.00168) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3087673E-02 (-0.2320212E-01) number of electron 559.9999873 magnetization augmentation part 35.1028665 magnetization free energy = -0.677161259369E+03 energy without entropy= -0.677161259369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2094336E-03 (-0.5616628E-03) number of electron 559.9999873 magnetization augmentation part 35.0969823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0060 1.0060 free energy = -0.677161468802E+03 energy without entropy= -0.677161468802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.7524052E-04 (-0.2316577E-04) number of electron 559.9999873 magnetization augmentation part 35.0969823 magnetization free energy = -0.677161393562E+03 energy without entropy= -0.677161393562E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4837 2 -35.4837 3 -35.1222 4 -35.1222 5 -35.0308 6 -35.0308 7 -35.0308 8 -35.0308 9 -39.0902 10 -39.1642 11 -39.0272 12 -39.0272 13 -39.0197 14 -39.0197 15 -39.0197 16 -39.0197 17 -95.1189 18 -95.1189 19 -95.1189 20 -95.1189 21 -94.8474 22 -94.8474 23 -94.8474 24 -94.8474 25 -93.8528 26 -93.8528 27 -93.3390 28 -93.3390 29 -93.2212 30 -93.2211 31 -93.2212 32 -93.2211 33 -74.4167 34 -74.4167 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16.19201 3.21847 6.65035 0.001592 -0.008157 -0.005550 6.24964 4.79187 6.75150 0.001592 0.008157 -0.005550 12.71914 4.79187 2.60748 -0.001592 0.008157 0.005550 13.20935 0.00000 7.64536 0.020883 0.000000 -0.016775 5.75943 0.00000 1.71362 -0.020883 0.000000 0.016775 12.23477 0.00000 8.91852 0.009890 0.000000 -0.005523 6.73401 0.00000 0.44046 -0.009890 -0.000000 0.005523 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5612631609 eV energy without entropy= -689.5612631609 energy(sigma->0) = -689.56126316 d Force = 0.3767818E-03[-0.195E-03, 0.949E-03] d Energy = 0.3282143E-03 0.486E-04 d Force =-0.2566246E+01[-0.257E+01,-0.256E+01] d Ewald =-0.4046392E+01 0.148E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2927241E-02 (-0.1716046E-01) number of electron 559.9999875 magnetization augmentation part 35.1031729 magnetization free energy = -0.677164396043E+03 energy without entropy= -0.677164396043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2181651E-03 (-0.4436948E-03) number of electron 559.9999875 magnetization augmentation part 35.0979373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0100 1.0100 free energy = -0.677164614208E+03 energy without entropy= -0.677164614208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.5479344E-04 (-0.1425200E-04) number of electron 559.9999875 magnetization augmentation part 35.0979373 magnetization free energy = -0.677164559415E+03 energy without entropy= -0.677164559415E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4844 2 -35.4844 3 -35.1221 4 -35.1221 5 -35.0316 6 -35.0316 7 -35.0316 8 -35.0316 9 -39.0940 10 -39.1695 11 -39.0295 12 -39.0295 13 -39.0224 14 -39.0224 15 -39.0224 16 -39.0224 17 -95.1192 18 -95.1192 19 -95.1192 20 -95.1192 21 -94.8464 22 -94.8464 23 -94.8464 24 -94.8464 25 -93.8531 26 -93.8531 27 -93.3390 28 -93.3390 29 -93.2211 30 -93.2211 31 -93.2211 32 -93.2211 33 -74.4135 34 -74.4135 35 -74.4135 36 -74.4135 37 -74.6130 38 -74.6130 39 -74.6130 40 -74.6130 41 -74.6039 42 -74.6039 43 -74.6039 44 -74.6039 45 -74.7999 46 -74.7999 47 -74.7999 48 -74.7999 49 -74.5862 50 -74.5862 51 -74.5862 52 -74.5862 53 -74.5041 54 -74.5041 55 -74.5041 56 -74.5041 57 -74.6877 58 -74.6877 59 -74.6877 60 -74.6877 61 -74.1649 62 -74.1649 63 -74.1649 64 -74.1649 65 -75.1804 66 -75.1804 67 -74.8429 68 -74.8429 69 -75.0786 70 -75.0787 71 -75.0786 72 -75.0787 73 -74.8366 74 -74.8366 75 -74.8366 76 -74.8366 77 -75.2885 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0.019100 20.91720 4.15867 3.83335 -0.017859 0.006081 0.003622 17.93427 4.15867 5.32136 0.017859 0.006081 -0.003622 7.99228 3.85284 5.42308 0.017859 -0.006081 -0.003622 10.97522 3.85284 3.93507 -0.017859 -0.006081 0.003622 20.73793 5.08890 6.06750 0.001440 -0.005916 -0.017090 18.11354 5.08890 3.08720 -0.001440 -0.005916 0.017090 8.17155 2.92262 3.18893 -0.001440 0.005916 0.017090 10.79594 2.92262 6.16922 0.001440 0.005916 -0.017090 20.87910 6.58098 4.13038 -0.020424 0.021296 -0.008013 17.97238 6.58098 5.02432 0.020424 0.021296 0.008013 8.03039 1.43054 5.12604 0.020424 -0.021296 0.008013 10.93711 1.43054 4.23211 -0.020424 -0.021296 -0.008013 20.37760 1.44978 8.87313 -0.019647 -0.000139 -0.008095 18.47388 1.44978 0.28157 0.019647 -0.000139 0.008095 8.53189 6.56173 0.38329 0.019647 0.000139 0.008095 10.43561 6.56173 8.97486 -0.019647 0.000139 -0.008095 21.28112 2.94969 1.26565 -0.018846 0.015574 0.006626 17.57036 2.94969 7.88905 0.018846 0.015574 -0.006626 7.62837 5.06182 7.99077 0.018846 -0.015574 -0.006626 11.33913 5.06182 1.36738 -0.018846 -0.015574 0.006626 22.80767 5.34107 4.82882 0.028162 0.001814 0.010508 16.04381 5.34107 4.32588 -0.028162 0.001814 -0.010508 6.10182 2.67045 4.42761 -0.028162 -0.001814 -0.010508 12.86568 2.67045 4.93054 0.028162 -0.001814 0.010508 3.39885 2.69053 0.10510 0.021526 0.014151 0.003958 15.56864 2.69053 9.25304 -0.021526 0.014151 -0.003958 25.51063 5.32098 9.15132 -0.021526 -0.014151 -0.003958 13.34084 5.32098 0.00338 0.021526 -0.014151 0.003958 0.75524 0.00000 1.93607 -0.032992 0.000000 -0.006671 18.21225 0.00000 7.42208 0.032992 0.000000 0.006671 10.00417 0.00000 6.64136 0.001850 0.000000 -0.008366 8.96333 0.00000 2.71679 -0.001850 0.000000 0.008366 3.63595 2.72883 6.10292 0.012957 0.026562 0.010938 15.33155 2.72883 3.25522 -0.012957 0.026562 -0.010938 25.27354 5.28269 3.15350 -0.012957 -0.026562 -0.010938 13.57794 5.28269 6.00120 0.012957 -0.026562 0.010938 20.41685 5.83362 1.49000 0.011257 -0.012745 -0.004685 18.43463 5.83362 7.66471 -0.011257 -0.012745 0.004685 8.49264 2.17789 7.76643 -0.011257 0.012745 0.004685 10.47486 2.17789 1.59172 0.011257 0.012745 -0.004685 19.81861 2.18976 6.22961 0.016490 0.005157 -0.007895 19.03287 2.18976 2.92509 -0.016490 0.005157 0.007895 9.09088 5.82175 3.02681 -0.016490 -0.005157 0.007895 9.87662 5.82175 6.33134 0.016490 -0.005157 -0.007895 3.61500 3.00187 3.18184 -0.006408 -0.003666 -0.001000 15.35250 3.00187 6.17631 0.006408 -0.003666 0.001000 25.29449 5.00964 6.07458 0.006408 0.003666 0.001000 13.55699 5.00964 3.08012 -0.006408 0.003666 -0.001000 12.26130 0.00000 7.93720 0.012759 0.000000 -0.001827 6.70620 0.00000 1.42095 -0.012759 0.000000 0.001827 1.72443 0.00000 2.09991 0.020995 0.000000 0.016318 17.24307 0.00000 7.25823 -0.020995 0.000000 -0.016318 0.33362 0.00000 2.81171 -0.007014 0.000000 -0.011458 18.63388 0.00000 6.54644 0.007014 0.000000 0.011458 10.91780 0.00000 7.04751 0.005764 0.000000 -0.008819 8.04970 0.00000 2.31064 -0.005764 0.000000 0.008819 9.40599 0.00000 7.40674 -0.009370 0.000000 0.006393 9.56150 0.00000 1.95141 0.009370 0.000000 -0.006393 4.24824 2.43216 6.84329 0.012047 0.001779 0.002555 14.71926 2.43216 2.51486 -0.012047 0.001779 -0.002555 24.66125 5.57935 2.41314 -0.012047 -0.001779 -0.002555 14.19023 5.57935 6.74156 0.012047 -0.001779 0.002555 3.11034 1.92257 5.86269 -0.011080 -0.009603 -0.000642 15.85715 1.92257 3.49546 0.011080 -0.009603 0.000642 25.79914 6.08894 3.39373 0.011080 0.009603 0.000642 13.05233 6.08894 5.76097 -0.011080 0.009603 -0.000642 21.30802 5.79012 1.06338 -0.006943 -0.003028 -0.002130 17.54345 5.79012 8.09133 0.006943 -0.003028 0.002130 7.60146 2.22139 8.19305 0.006943 0.003028 0.002130 11.36604 2.22139 1.16510 -0.006943 0.003028 -0.002130 20.60055 6.27411 2.35549 -0.003333 0.009259 0.010881 18.25093 6.27411 6.79922 0.003333 0.009259 -0.010881 8.30894 1.73740 6.90094 0.003333 -0.009259 -0.010881 10.65856 1.73740 2.45721 -0.003333 -0.009259 0.010881 20.48934 2.12805 5.52457 -0.010660 0.009488 -0.000256 18.36213 2.12805 3.63014 0.010660 0.009488 0.000256 8.42014 5.88346 3.73186 0.010660 -0.009488 0.000256 10.54735 5.88346 5.62629 -0.010660 -0.009488 -0.000256 20.17203 1.69343 7.00675 0.002645 0.004845 -0.017966 18.67945 1.69343 2.14795 -0.002645 0.004845 0.017966 8.73746 6.31808 2.24967 -0.002645 -0.004845 0.017966 10.23004 6.31808 7.10847 0.002645 -0.004845 -0.017966 3.69440 2.01941 3.09572 0.000850 -0.001001 0.002757 15.27309 2.01941 6.26243 -0.000850 -0.001001 -0.002757 25.21508 5.99210 6.16071 -0.000850 0.001001 -0.002757 13.63639 5.99210 2.99400 0.000850 0.001001 0.002757 22.65999 3.21815 2.50529 0.002337 -0.008475 0.006727 16.19148 3.21815 6.64942 -0.002337 -0.008475 -0.006727 6.24950 4.79337 6.75114 -0.002337 0.008475 -0.006727 12.71800 4.79337 2.60701 0.002337 0.008475 0.006727 13.20926 0.00000 7.64390 0.011756 0.000000 -0.011810 5.75824 0.00000 1.71425 -0.011756 0.000000 0.011810 12.23487 0.00000 8.91767 0.010608 0.000000 0.001438 6.73262 0.00000 0.44048 -0.010608 0.000000 -0.001438 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5620060921 eV energy without entropy= -689.5620060921 energy(sigma->0) = -689.56200609 d Force = 0.7868531E-03[ 0.467E-03, 0.111E-02] d Energy = 0.7429312E-03 0.439E-04 d Force =-0.2584376E+01[-0.259E+01,-0.258E+01] d Ewald =-0.3835975E+01 0.125E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000743 1 .order -0.000800 -0.001129 -0.000471 (g-gl).g = 0.539E-02 g.g = 0.464E-02 gl.gl = 0.488E-02 g(Force) = 0.462E-02 g(Stress)= 0.193E-04 ortho =-0.461E-03 gamma = 1.10377 trial = 0.27330 opt step = 0.46918 (harmonic = 0.46918) maximal distance =0.00280143 next E = -689.562232 (d E = -0.00097) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 18.4 % volume of typ 2: 5.5 % volume of typ 3: 2.3 % volume of typ 4: 2.1 % volume of typ 5: 5.8 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.033 6.015 0.215 8.263 2 2.033 6.015 0.215 8.263 3 2.055 6.058 0.272 8.385 4 2.055 6.058 0.272 8.385 5 2.040 6.038 0.250 8.327 6 2.040 6.038 0.250 8.327 7 2.040 6.038 0.250 8.327 8 2.040 6.038 0.250 8.327 9 0.257 0.400 0.269 0.926 10 0.248 0.382 0.256 0.886 11 0.263 0.406 0.268 0.937 12 0.263 0.406 0.268 0.937 13 0.255 0.386 0.254 0.896 14 0.255 0.386 0.254 0.896 15 0.255 0.386 0.254 0.896 16 0.255 0.386 0.254 0.896 17 1.048 1.903 0.825 3.776 18 1.048 1.903 0.825 3.776 19 1.048 1.903 0.825 3.776 20 1.048 1.903 0.825 3.776 21 1.050 1.901 0.820 3.770 22 1.050 1.901 0.820 3.770 23 1.050 1.901 0.820 3.770 24 1.050 1.901 0.820 3.770 25 1.318 2.856 0.004 4.177 26 1.318 2.856 0.004 4.177 27 1.318 2.847 0.002 4.167 28 1.318 2.847 0.002 4.167 29 1.317 2.859 0.003 4.179 30 1.317 2.859 0.003 4.179 31 1.317 2.859 0.003 4.179 32 1.317 2.859 0.003 4.179 33 1.261 2.929 0.015 4.205 34 1.261 2.929 0.015 4.205 35 1.261 2.929 0.015 4.205 36 1.261 2.929 0.015 4.205 37 1.263 2.924 0.016 4.202 38 1.263 2.924 0.016 4.202 39 1.263 2.924 0.016 4.202 40 1.263 2.924 0.016 4.202 41 1.263 2.924 0.016 4.203 42 1.263 2.924 0.016 4.203 43 1.263 2.924 0.016 4.203 44 1.263 2.924 0.016 4.203 45 1.258 2.925 0.014 4.197 46 1.258 2.925 0.014 4.197 47 1.258 2.925 0.014 4.197 48 1.258 2.925 0.014 4.197 49 1.257 2.922 0.013 4.192 50 1.257 2.922 0.013 4.192 51 1.257 2.922 0.013 4.192 52 1.257 2.922 0.013 4.192 53 1.260 2.921 0.015 4.196 54 1.261 2.921 0.015 4.196 55 1.260 2.921 0.015 4.196 56 1.261 2.921 0.015 4.196 57 1.259 2.925 0.015 4.199 58 1.259 2.925 0.015 4.199 59 1.259 2.925 0.015 4.199 60 1.259 2.925 0.015 4.199 61 1.270 2.900 0.017 4.187 62 1.270 2.900 0.017 4.187 63 1.270 2.900 0.017 4.187 64 1.270 2.900 0.017 4.187 65 1.232 2.992 0.012 4.236 66 1.232 2.992 0.012 4.236 67 1.231 3.000 0.012 4.243 68 1.231 3.000 0.012 4.243 69 1.238 2.975 0.012 4.225 70 1.238 2.975 0.012 4.225 71 1.238 2.975 0.012 4.225 72 1.238 2.975 0.012 4.225 73 1.242 2.968 0.013 4.224 74 1.242 2.968 0.013 4.224 75 1.242 2.968 0.013 4.224 76 1.242 2.968 0.013 4.224 77 1.239 2.975 0.013 4.227 78 1.239 2.975 0.013 4.227 79 1.239 2.975 0.013 4.227 80 1.239 2.975 0.013 4.227 81 1.233 2.991 0.012 4.236 82 1.233 2.991 0.012 4.236 83 1.233 2.991 0.012 4.236 84 1.233 2.991 0.012 4.236 85 1.239 2.966 0.012 4.217 86 1.239 2.966 0.012 4.217 87 0.150 0.006 0.000 0.156 88 0.150 0.006 0.000 0.156 89 0.155 0.006 0.000 0.161 90 0.155 0.006 0.000 0.161 91 0.142 0.006 0.000 0.148 92 0.142 0.006 0.000 0.148 93 0.156 0.006 0.000 0.162 94 0.156 0.006 0.000 0.162 95 0.143 0.006 0.000 0.150 96 0.143 0.006 0.000 0.150 97 0.143 0.006 0.000 0.150 98 0.143 0.006 0.000 0.150 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 0.155 104 0.148 0.006 0.000 0.155 105 0.148 0.006 0.000 0.155 106 0.148 0.006 0.000 0.155 107 0.150 0.006 0.000 0.157 108 0.150 0.006 0.000 0.157 109 0.150 0.006 0.000 0.157 110 0.150 0.006 0.000 0.157 111 0.154 0.006 0.000 0.160 112 0.154 0.006 0.000 0.160 113 0.154 0.006 0.000 0.160 114 0.154 0.006 0.000 0.160 115 0.149 0.006 0.000 0.155 116 0.149 0.006 0.000 0.155 117 0.149 0.006 0.000 0.155 118 0.149 0.006 0.000 0.155 119 0.148 0.006 0.000 0.155 120 0.148 0.006 0.000 0.155 121 0.148 0.006 0.000 0.155 122 0.148 0.006 0.000 0.155 123 0.147 0.006 0.000 0.153 124 0.147 0.006 0.000 0.153 125 0.147 0.006 0.000 0.153 126 0.147 0.006 0.000 0.153 127 0.148 0.006 0.000 0.154 128 0.148 0.006 0.000 0.154 129 0.151 0.006 0.000 0.157 130 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 111.44 248.79 11.42 371.65 total amount of memory used by VASP MPI-rank0 468232. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 330430. kBytes fftplans : 7734. kBytes grid : 38054. kBytes one-center: 1054. kBytes wavefun : 60960. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 290637.219 User time (sec): 290550.035 System time (sec): 87.189 Elapsed time (sec): 291345.545 Maximum memory used (kb): 549744. Average memory used (kb): N/A Minor page faults: 9467528 Major page faults: 0 Voluntary context switches: 35654