vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.03.10 09:31:48 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_400_noD2_0.08_e3 PREC = Normal ENCUT = 400.000 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-03 EDIFFG = -0.080000000000000002 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE K_sv 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE K_sv 06Sep2000 : energy of atom 1 EATOM= -775.0067 kinetic energy error for atom= 0.0031 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0001 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0089 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: kainite_222_400_noD2_0.08_e3 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 = 294912 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 9317 dimension x,y,z NGX = 96 NGY = 64 NGZ = 48 dimension x,y,z NGXF= 192 NGYF= 128 NGZF= 96 support grid NGXF= 192 NGYF= 128 NGZF= 96 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 8.11, 8.35, 8.41 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.22, 16.71, 16.81 a.u. SYSTEM = kainite_222_400_noD2_0.08_e3 POSCAR = kainite_222_400_noD2_0.08_e3 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 = 400.0 eV 29.40 Ry 5.42 a.u. 32.08 20.77 15.48*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-02 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 = -.8E-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-06 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 : 400.00 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: 27355 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 27354 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 27418 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 27342 k-point 5 : 0.5000 0.0000 0.5000 plane waves: 27326 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 27304 maximum and minimum number of plane-waves per node : 27418 27304 maximum number of plane-waves: 27418 maximum index in each direction: IXMAX= 32 IYMAX= 20 IZMAX= 15 IXMIN= -32 IYMIN= -21 IZMIN= -15 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 140 to avoid them WARNING: aliasing errors must be expected set NGY to 84 to avoid them WARNING: aliasing errors must be expected set NGZ to 64 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 243025. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 159717. kBytes fftplans : 3754. kBytes grid : 18493. kBytes one-center: 1054. kBytes wavefun : 30007. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 65 NGY = 41 NGZ = 31 (NGX =192 NGY =128 NGZ = 96) gives a total of 82615 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 392 (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 : 4416 total energy-change (2. order) : 0.3600685E+04 (-0.2501572E+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 = -13033.94705619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90909409 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02754319 eigenvalues EBANDS = -1532.35681128 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3600.68490917 eV energy without entropy = 3600.71245237 energy(sigma->0) = 3600.69868077 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4050091E+04 (-0.3971104E+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 = -13033.94705619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90909409 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5582.47532831 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -449.40606466 eV energy without entropy = -449.40606466 energy(sigma->0) = -449.40606466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.2947866E+03 (-0.2936234E+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 = -13033.94705619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90909409 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5877.26190484 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -744.19264120 eV energy without entropy = -744.19264120 energy(sigma->0) = -744.19264120 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6016 total energy-change (2. order) :-0.6051029E+01 (-0.6037584E+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 = -13033.94705619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90909409 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5883.31293355 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -750.24366990 eV energy without entropy = -750.24366990 energy(sigma->0) = -750.24366990 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6624 total energy-change (2. order) :-0.3221287E+00 (-0.3220388E+00) number of electron 560.0000302 magnetization augmentation part 42.3096521 magnetization Broyden mixing: rms(total) = 0.13252E+02 rms(broyden)= 0.13248E+02 rms(prec ) = 0.13741E+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 = -13033.94705619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90909409 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5883.63506229 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -750.56579865 eV energy without entropy = -750.56579865 energy(sigma->0) = -750.56579865 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7618928E+02 (-0.3088184E+02) number of electron 560.0000246 magnetization augmentation part 35.3201916 magnetization Broyden mixing: rms(total) = 0.75777E+01 rms(broyden)= 0.75769E+01 rms(prec ) = 0.76234E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7465 1.7465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13868.72866841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1844.22629158 PAW double counting = 42250.28148072 -41889.34330526 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5009.56474589 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.37651732 eV energy without entropy = -674.37651732 energy(sigma->0) = -674.37651732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1126632E+00 (-0.2181398E+01) number of electron 560.0000246 magnetization augmentation part 34.8519293 magnetization Broyden mixing: rms(total) = 0.12505E+01 rms(broyden)= 0.12504E+01 rms(prec ) = 0.13041E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4247 1.1489 1.7005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14052.96073587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1857.45015109 PAW double counting = 62596.83853558 -62238.56451561 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4836.00504563 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.48918050 eV energy without entropy = -674.48918050 energy(sigma->0) = -674.48918050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1646522E+00 (-0.1382578E+00) number of electron 560.0000248 magnetization augmentation part 35.1347413 magnetization Broyden mixing: rms(total) = 0.39091E+00 rms(broyden)= 0.39088E+00 rms(prec ) = 0.43554E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5408 1.0803 2.0536 1.4886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14060.17106947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1857.99402976 PAW double counting = 65682.41653756 -65324.78773877 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4828.52871731 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.32452830 eV energy without entropy = -674.32452830 energy(sigma->0) = -674.32452830 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2280559E-02 (-0.2424863E-01) number of electron 560.0000248 magnetization augmentation part 35.0783133 magnetization Broyden mixing: rms(total) = 0.10845E+00 rms(broyden)= 0.10843E+00 rms(prec ) = 0.13166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5556 2.3558 1.6685 1.0991 1.0991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14101.82192873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.88204486 PAW double counting = 67189.08170257 -66832.44059173 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4788.78046576 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.32680885 eV energy without entropy = -674.32680885 energy(sigma->0) = -674.32680885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5920 total energy-change (2. order) :-0.6499192E-02 (-0.5676176E-02) number of electron 560.0000248 magnetization augmentation part 35.0499936 magnetization Broyden mixing: rms(total) = 0.53662E-01 rms(broyden)= 0.53649E-01 rms(prec ) = 0.64474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5324 2.2357 2.1195 1.2038 1.2038 0.8991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14113.36521881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.62282050 PAW double counting = 67505.95769988 -67149.36769002 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4777.93334953 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.33330805 eV energy without entropy = -674.33330805 energy(sigma->0) = -674.33330805 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1943312E-02 (-0.1170510E-02) number of electron 560.0000248 magnetization augmentation part 35.0592338 magnetization Broyden mixing: rms(total) = 0.24978E-01 rms(broyden)= 0.24966E-01 rms(prec ) = 0.33070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5773 2.5773 2.2704 1.4405 1.0532 1.0612 1.0612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14115.67231375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.70148998 PAW double counting = 67451.31741439 -67094.58533101 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4775.84894091 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.33525136 eV energy without entropy = -674.33525136 energy(sigma->0) = -674.33525136 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.8055595E-04 (-0.3996505E-03) number of electron 560.0000248 magnetization augmentation part 35.0592338 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14119.06479059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.85872074 PAW double counting = 67443.05833198 -67086.27632692 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4772.66353595 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.33517080 eV energy without entropy = -674.33517080 energy(sigma->0) = -674.33517080 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2609 2 -35.2609 3 -34.9264 4 -34.9264 5 -34.8695 6 -34.8695 7 -34.8695 8 -34.8695 9 -39.3404 10 -39.2653 11 -38.7677 12 -38.7676 13 -38.6794 14 -38.6794 15 -38.6794 16 -38.6794 17 -94.8079 18 -94.8079 19 -94.8079 20 -94.8079 21 -94.5710 22 -94.5709 23 -94.5710 24 -94.5709 25 -93.9019 26 -93.9019 27 -93.6454 28 -93.6454 29 -93.2144 30 -93.2144 31 -93.2144 32 -93.2144 33 -74.1244 34 -74.1243 35 -74.1244 36 -74.1243 37 -74.2644 38 -74.2645 39 -74.2644 40 -74.2645 41 -74.4219 42 -74.4220 43 -74.4219 44 -74.4220 45 -74.5640 46 -74.5640 47 -74.5640 48 -74.5640 49 -74.3963 50 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0.000000 -0.634673 6.86309 0.00000 0.49838 -0.619041 0.000000 0.634673 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.3351708027 eV energy without entropy= -674.3351708027 energy(sigma->0) = -674.33517080 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1613891E+01 (-0.4284465E+02) number of electron 559.9999812 magnetization augmentation part 34.9806720 magnetization free energy = -0.672721360620E+03 energy without entropy= -0.672721360620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4472442E+00 (-0.1526247E+01) number of electron 559.9999811 magnetization augmentation part 35.4241337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7473 0.7473 free energy = -0.673168604825E+03 energy without entropy= -0.673168604825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2301852E+00 (-0.6060465E-01) number of electron 559.9999812 magnetization augmentation part 35.3590720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4364 1.1627 1.7102 free energy = -0.672938419590E+03 energy without entropy= -0.672938419590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1033702E+00 (-0.3941849E-01) number of electron 559.9999812 magnetization augmentation part 35.2280500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3949 2.2868 0.9960 0.9020 free energy = -0.672835049372E+03 energy without entropy= -0.672835049372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1975030E-02 (-0.1041083E-01) number of electron 559.9999812 magnetization augmentation part 35.2166685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3586 2.7033 0.9746 0.9746 0.7820 free energy = -0.672833074342E+03 energy without entropy= -0.672833074342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.5057863E-03 (-0.1717412E-02) number of electron 559.9999812 magnetization augmentation part 35.2268723 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 2.6504 1.3025 0.9129 1.0605 1.0605 free energy = -0.672832568556E+03 energy without entropy= -0.672832568556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.1065707E-02 (-0.3184169E-03) number of electron 559.9999812 magnetization augmentation part 35.2256082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3538 2.4476 1.7664 1.0497 1.0497 0.9802 0.8292 free energy = -0.672831502849E+03 energy without entropy= -0.672831502849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.8479507E-04 (-0.8693684E-04) number of electron 559.9999812 magnetization augmentation part 35.2256082 magnetization free energy = -0.672831418054E+03 energy without entropy= -0.672831418054E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0352 2 -35.0352 3 -34.7005 4 -34.7005 5 -34.8192 6 -34.8192 7 -34.8192 8 -34.8192 9 -38.7569 10 -38.6541 11 -38.7468 12 -38.7468 13 -38.7191 14 -38.7191 15 -38.7191 16 -38.7191 17 -94.9265 18 -94.9265 19 -94.9265 20 -94.9265 21 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0.405886 -0.080181 22.34714 3.28978 2.82854 -0.921842 0.081192 -0.582141 16.02004 3.28978 6.70007 0.921842 0.081192 0.582141 6.23382 4.78485 6.67349 0.921842 -0.081192 0.582141 12.56092 4.78485 2.80196 -0.921842 -0.081192 -0.582141 12.91640 0.00000 7.61377 -0.140900 -0.000000 0.165379 5.87834 0.00000 1.86168 0.140900 -0.000000 -0.165379 11.99543 0.00000 8.92980 0.142302 -0.000000 0.784307 6.79931 0.00000 0.54565 -0.142302 -0.000000 -0.784307 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.8314180537 eV energy without entropy= -672.8314180537 energy(sigma->0) = -672.83141805 d Force =-0.1782593E+01[-0.663E+01, 0.307E+01] d Energy =-0.1503753E+01-0.279E+00 d Force = 0.1411846E+03[ 0.118E+03, 0.164E+03] d Ewald = 0.2131898E+03-0.720E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 1.503753 1 .order 1.767512 -3.232828 6.767852 (g-gl).g = 0.323E+01 g.g = 0.323E+01 gl.gl = 0.000E+00 g(Force) = 0.308E+01 g(Stress)= 0.155E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.35971 (harmonic = 0.32326) maximal distance =0.02310807 next E = -674.928883 (d E = -0.59371) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2090740E+01 (-0.1758203E+02) number of electron 560.0000022 magnetization augmentation part 35.3117126 magnetization free energy = -0.674922242685E+03 energy without entropy= -0.674922242685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1291554E+00 (-0.5458359E+00) number of electron 560.0000022 magnetization augmentation part 35.0636824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2683 1.2683 free energy = -0.675051398133E+03 energy without entropy= -0.675051398133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1123413E+00 (-0.4304544E-01) number of electron 560.0000022 magnetization augmentation part 35.0586956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4075 1.0658 1.7491 free energy = -0.674939056869E+03 energy without entropy= -0.674939056869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1031462E-01 (-0.1002386E-01) number of electron 560.0000023 magnetization augmentation part 35.1136430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3320 1.8377 1.0792 1.0792 free energy = -0.674928742249E+03 energy without entropy= -0.674928742249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1186963E-02 (-0.9100952E-03) number of electron 560.0000022 magnetization augmentation part 35.1041055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4789 2.4521 1.2955 1.2955 0.8725 free energy = -0.674927555286E+03 energy without entropy= -0.674927555286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.5417038E-03 (-0.2732495E-03) number of electron 560.0000022 magnetization augmentation part 35.1041055 magnetization free energy = -0.674927013582E+03 energy without entropy= -0.674927013582E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1692 2 -35.1692 3 -34.8266 4 -34.8266 5 -34.8422 6 -34.8422 7 -34.8422 8 -34.8422 9 -39.1262 10 -39.0276 11 -38.7639 12 -38.7639 13 -38.7002 14 -38.7002 15 -38.7002 16 -38.7002 17 -94.8535 18 -94.8534 19 -94.8535 20 -94.8534 21 -94.5885 22 -94.5885 23 -94.5885 24 -94.5885 25 -93.8376 26 -93.8376 27 -93.5366 28 -93.5366 29 -93.2134 30 -93.2134 31 -93.2134 32 -93.2134 33 -74.2688 34 -74.2687 35 -74.2688 36 -74.2687 37 -74.4760 38 -74.4761 39 -74.4760 40 -74.4761 41 -74.4265 42 -74.4265 43 -74.4265 44 -74.4265 45 -74.4236 46 -74.4236 47 -74.4236 48 -74.4236 49 -74.2434 50 -74.2435 51 -74.2434 52 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XC(G=0): -8.6217 alpha+bet : -7.8559 Fermi energy: -0.0832517246 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8964 2.00000 2 -27.8964 2.00000 3 -27.5829 2.00000 4 -27.5818 2.00000 5 -27.5749 2.00000 6 -27.5737 2.00000 7 -27.5716 2.00000 8 -27.5714 2.00000 9 -23.3825 2.00000 10 -23.3723 2.00000 11 -23.3179 2.00000 12 -23.3151 2.00000 13 -23.1031 2.00000 14 -23.0957 2.00000 15 -23.0426 2.00000 16 -23.0368 2.00000 17 -21.0539 2.00000 18 -21.0386 2.00000 19 -21.0336 2.00000 20 -21.0183 2.00000 21 -19.9500 2.00000 22 -19.8868 2.00000 23 -19.8831 2.00000 24 -19.8734 2.00000 25 -19.8450 2.00000 26 -19.8166 2.00000 27 -19.8066 2.00000 28 -19.7740 2.00000 29 -19.6548 2.00000 30 -19.6498 2.00000 31 -19.6488 2.00000 32 -19.6470 2.00000 33 -19.6173 2.00000 34 -19.6146 2.00000 35 -19.3738 2.00000 36 -19.3449 2.00000 37 -19.3096 2.00000 38 -19.2915 2.00000 39 -19.2306 2.00000 40 -19.2257 2.00000 41 -19.2013 2.00000 42 -19.1694 2.00000 43 -19.0600 2.00000 44 -19.0556 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7.2923 0.00000 296 7.3390 0.00000 297 7.4205 0.00000 298 7.4459 0.00000 299 7.4850 0.00000 300 7.6689 0.00000 301 7.6696 0.00000 302 7.6970 0.00000 303 7.7114 0.00000 304 7.7599 0.00000 305 7.7775 0.00000 306 7.8031 0.00000 307 7.9149 0.00000 308 7.9202 0.00000 309 7.9283 0.00000 310 7.9491 0.00000 311 8.0349 0.00000 312 8.0401 0.00000 313 8.0602 0.00000 314 8.1210 0.00000 315 8.1948 0.00000 316 8.2348 0.00000 317 8.2537 0.00000 318 8.2595 0.00000 319 8.2973 0.00000 320 8.2991 0.00000 321 8.3606 0.00000 322 8.3661 0.00000 323 8.3702 0.00000 324 8.4516 0.00000 325 8.4646 0.00000 326 8.4771 0.00000 327 8.5090 0.00000 328 8.5472 0.00000 329 8.6066 0.00000 330 8.6368 0.00000 331 8.6620 0.00000 332 8.6775 0.00000 333 8.7614 0.00000 334 8.7977 0.00000 335 8.8162 0.00000 336 8.8601 0.00000 337 8.8654 0.00000 338 8.9435 0.00000 339 8.9671 0.00000 340 8.9691 0.00000 341 8.9705 0.00000 342 9.0175 0.00000 343 9.0851 0.00000 344 9.1153 0.00000 345 9.1291 0.00000 346 9.1831 0.00000 347 9.2101 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-.622E-14 -.451E-11 -.352E-11 0.130E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24457 0.00000 3.97385 0.009822 -0.000000 -0.006657 5.59629 0.00000 5.48978 -0.009822 0.000000 0.006657 3.03736 0.00000 8.87609 0.021663 0.000000 -0.014396 15.80351 0.00000 0.58754 -0.021663 0.000000 0.014396 22.78286 4.95312 8.02931 -0.021097 -0.004130 -0.006648 15.69560 4.95312 1.45344 0.021097 -0.004130 0.006648 5.87680 3.13212 1.44388 0.021097 0.004130 0.006648 12.96406 3.13212 8.01975 -0.021097 0.004130 -0.006648 9.42043 0.00000 4.73182 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.51103 4.04262 4.72704 0.000000 0.000000 0.000000 14.32983 4.04262 4.73660 0.000000 0.000000 0.000000 19.44247 4.01920 2.36270 -0.019079 0.004245 -0.041585 19.03599 4.01920 7.12006 0.019079 0.004245 0.041585 9.21719 4.06604 7.11050 0.019079 -0.004245 0.041585 9.62367 4.06604 2.35314 -0.019079 -0.004245 -0.041585 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-0.000000 -0.154742 6.84025 0.00000 0.51531 -0.441032 0.000000 0.154742 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.9270135820 eV energy without entropy= -674.9270135820 energy(sigma->0) = -674.92701358 d Force = 0.2161104E+01[ 0.474E-01, 0.427E+01] d Energy = 0.2095596E+01 0.655E-01 d Force =-0.8563302E+02[-0.952E+02,-0.761E+02] d Ewald =-0.1316048E+03 0.460E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6922948E+00 (-0.1544545E+02) number of electron 559.9999802 magnetization augmentation part 34.7661275 magnetization free energy = -0.675619850112E+03 energy without entropy= -0.675619850112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1377582E+00 (-0.5289164E+00) number of electron 559.9999800 magnetization augmentation part 35.1381485 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8425 0.8425 free energy = -0.675482091881E+03 energy without entropy= -0.675482091881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.8252116E-01 (-0.1625503E-01) number of electron 559.9999800 magnetization augmentation part 35.1325870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4519 1.0995 1.8043 free energy = -0.675399570717E+03 energy without entropy= -0.675399570717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.1908176E-01 (-0.1496787E-01) number of electron 559.9999800 magnetization augmentation part 35.0290707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3060 2.1120 1.0556 0.7503 free energy = -0.675380488953E+03 energy without entropy= -0.675380488953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4056129E-03 (-0.1926710E-02) number of electron 559.9999800 magnetization augmentation part 35.0401282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3366 2.4680 1.0138 0.9323 0.9323 free energy = -0.675380894566E+03 energy without entropy= -0.675380894566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.5540726E-04 (-0.3629950E-03) number of electron 559.9999800 magnetization augmentation part 35.0401282 magnetization free energy = -0.675380839158E+03 energy without entropy= -0.675380839158E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1284 2 -35.1284 3 -34.7788 4 -34.7788 5 -34.7290 6 -34.7290 7 -34.7290 8 -34.7290 9 -39.1574 10 -39.0265 11 -38.6363 12 -38.6362 13 -38.4309 14 -38.4309 15 -38.4309 16 -38.4309 17 -94.8707 18 -94.8707 19 -94.8707 20 -94.8707 21 -94.5988 22 -94.5988 23 -94.5988 24 -94.5988 25 -93.7319 26 -93.7319 27 -93.4784 28 -93.4784 29 -93.1383 30 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-.875E+02 0.950E-01 0.847E-21 0.804E+01 0.412E-02 -.463E-07 0.395E-02 ----------------------------------------------------------------------------------------------- -.110E-09 -.155E-09 -.228E-09 -.156E-12 -.150E-12 0.128E-12 0.196E-13 -.124E-13 -.124E-13 0.659E-11 0.152E-11 0.566E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18167 0.00000 3.98779 0.116013 -0.000000 -0.014712 5.57648 0.00000 5.48570 -0.116013 -0.000000 0.014712 3.04039 0.00000 8.85571 0.062619 -0.000000 -0.047485 15.71775 0.00000 0.61778 -0.062619 -0.000000 0.047485 22.67456 4.94591 8.05089 -0.026997 -0.010272 -0.005147 15.61555 4.94591 1.48040 0.026997 -0.010272 0.005147 5.84957 3.12851 1.45150 0.026997 0.010272 0.005147 12.90858 3.12851 8.02199 -0.026997 0.010272 -0.005147 9.37907 0.00000 4.73674 -0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.49608 4.03721 4.72229 -0.000000 -0.000000 -0.000000 14.26206 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3.28409 6.70549 0.318620 -0.009652 0.154357 6.23127 4.79033 6.67659 0.318620 0.009652 0.154357 12.52688 4.79033 2.79690 -0.318620 0.009652 -0.154357 12.88752 0.00000 7.62352 0.157687 -0.000000 -0.130708 5.87063 0.00000 1.84996 -0.157687 -0.000000 0.130708 11.98366 0.00000 8.92786 -0.023668 -0.000000 0.043326 6.77448 0.00000 0.54562 0.023668 -0.000000 -0.043326 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.3808391584 eV energy without entropy= -675.3808391584 energy(sigma->0) = -675.38083916 d Force = 0.4015709E+00[-0.387E+00, 0.119E+01] d Energy = 0.4538256E+00-0.523E-01 d Force = 0.1121232E+03[ 0.110E+03, 0.114E+03] d Ewald = 0.1750866E+03-0.630E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.453826 1 .order -0.454332 -1.277346 0.368681 (g-gl).g = 0.144E+01 g.g = 0.146E+01 gl.gl = 0.323E+01 g(Force) = 0.140E+01 g(Stress)= 0.557E-01 ortho = 0.153E-01 gamma = 0.44628 trial = 0.87194 opt step = 0.67664 (harmonic = 0.67664) maximal distance =0.03941707 next E = -675.422635 (d E = -0.49562) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.5231264E-01 (-0.7668472E+00) number of electron 559.9999831 magnetization augmentation part 35.1231894 magnetization free energy = -0.675433207202E+03 energy without entropy= -0.675433207202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.8605497E-02 (-0.2222792E-01) number of electron 559.9999832 magnetization augmentation part 35.0464299 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0337 1.0337 free energy = -0.675424601705E+03 energy without entropy= -0.675424601705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.4518250E-02 (-0.1032240E-02) number of electron 559.9999832 magnetization augmentation part 35.0424350 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 1.1031 1.6553 free energy = -0.675420083455E+03 energy without entropy= -0.675420083455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.5220031E-03 (-0.4717027E-03) number of electron 559.9999832 magnetization augmentation part 35.0424350 magnetization free energy = -0.675419561452E+03 energy without entropy= -0.675419561452E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1344 2 -35.1344 3 -34.7839 4 -34.7839 5 -34.7410 6 -34.7410 7 -34.7410 8 -34.7410 9 -39.1735 10 -39.0436 11 -38.6623 12 -38.6623 13 -38.4897 14 -38.4897 15 -38.4897 16 -38.4897 17 -94.8540 18 -94.8539 19 -94.8540 20 -94.8539 21 -94.5802 22 -94.5802 23 -94.5802 24 -94.5802 25 -93.7527 26 -93.7527 27 -93.4863 28 -93.4863 29 -93.1487 30 -93.1487 31 -93.1487 32 -93.1487 33 -74.1306 34 -74.1306 35 -74.1306 36 -74.1306 37 -74.2914 38 -74.2915 39 -74.2914 40 -74.2915 41 -74.4022 42 -74.4022 43 -74.4022 44 -74.4022 45 -74.5974 46 -74.5974 47 -74.5974 48 -74.5974 49 -74.3626 50 -74.3627 51 -74.3626 52 -74.3627 53 -74.2776 54 -74.2775 55 -74.2776 56 -74.2775 57 -74.4626 58 -74.4625 59 -74.4626 60 -74.4625 61 -73.9682 62 -73.9682 63 -73.9682 64 -73.9682 65 -76.4510 66 -76.4510 67 -76.0287 68 -76.0287 69 -75.0253 70 -75.0254 71 -75.0253 72 -75.0254 73 -74.6700 74 -74.6700 75 -74.6700 76 -74.6700 77 -75.0067 78 -75.0066 79 -75.0067 80 -75.0066 81 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-0.211306 -0.410349 9.06502 6.51572 6.58530 -0.252305 -0.211306 0.410349 3.65590 2.03653 3.08895 -0.032461 -0.133489 -0.000816 15.12078 2.03653 6.38233 0.032461 -0.133489 0.000816 24.89859 6.04031 6.40690 0.032461 0.133489 0.000816 13.43371 6.04031 3.11352 -0.032461 0.133489 -0.000816 22.31888 3.28933 2.81815 -0.278054 -0.064556 -0.143265 16.01341 3.28933 6.70227 0.278054 -0.064556 0.143265 6.23560 4.78751 6.67770 0.278054 0.064556 0.143265 12.54107 4.78751 2.79358 -0.278054 0.064556 -0.143265 12.90166 0.00000 7.61577 0.090295 -0.000000 0.002306 5.87502 0.00000 1.85551 -0.090295 -0.000000 -0.002306 11.98745 0.00000 8.93245 0.082446 -0.000000 0.002527 6.78922 0.00000 0.53883 -0.082446 -0.000000 -0.002527 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.4195614521 eV energy without entropy= -675.4195614521 energy(sigma->0) = -675.41956145 d Force = 0.4624243E-01[ 0.542E-02, 0.871E-01] d Energy = 0.3872229E-01 0.752E-02 d Force =-0.2479635E+02[-0.249E+02,-0.247E+02] d Ewald =-0.3893564E+02 0.141E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3150306E+00 (-0.1230926E+02) number of electron 559.9999848 magnetization augmentation part 34.7490709 magnetization free energy = -0.675735114099E+03 energy without entropy= -0.675735114099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1680586E+00 (-0.3813164E+00) number of electron 559.9999847 magnetization augmentation part 35.0700022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2672 1.2672 free energy = -0.675567055534E+03 energy without entropy= -0.675567055534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.6192337E-01 (-0.2390225E-01) number of electron 559.9999847 magnetization augmentation part 35.1436403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4973 1.0636 1.9310 free energy = -0.675505132159E+03 energy without entropy= -0.675505132159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.9514850E-02 (-0.5688795E-02) number of electron 559.9999847 magnetization augmentation part 35.0610612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4488 2.2327 1.0569 1.0569 free energy = -0.675495617309E+03 energy without entropy= -0.675495617309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.9418114E-04 (-0.7434764E-03) number of electron 559.9999847 magnetization augmentation part 35.0610612 magnetization free energy = -0.675495523128E+03 energy without entropy= -0.675495523128E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9871 2 -34.9871 3 -34.6876 4 -34.6876 5 -34.6574 6 -34.6574 7 -34.6574 8 -34.6574 9 -38.7735 10 -38.8460 11 -38.5163 12 -38.5163 13 -38.4619 14 -38.4619 15 -38.4619 16 -38.4619 17 -94.7235 18 -94.7234 19 -94.7235 20 -94.7234 21 -94.5110 22 -94.5110 23 -94.5110 24 -94.5110 25 -93.7219 26 -93.7219 27 -93.5569 28 -93.5569 29 -93.1402 30 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-.876E+02 0.382E+00 0.339E-20 0.804E+01 -.820E-02 -.377E-07 -.729E-02 ----------------------------------------------------------------------------------------------- -.355E-10 -.186E-10 -.119E-09 -.242E-12 -.138E-12 -.270E-12 -.983E-14 -.888E-15 0.142E-13 -.198E-11 -.450E-11 0.110E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.15879 0.00000 3.98543 0.026676 -0.000000 0.033846 5.56631 0.00000 5.46904 -0.026676 -0.000000 -0.033846 3.04668 0.00000 8.81851 0.002579 -0.000000 -0.032754 15.67842 0.00000 0.63596 -0.002579 -0.000000 0.032754 22.62893 4.94011 8.04263 -0.002630 0.002943 -0.018394 15.58185 4.94011 1.49311 0.002630 0.002943 0.018394 5.83901 3.12575 1.45247 0.002630 -0.002943 0.018394 12.88609 3.12575 8.00199 -0.002630 -0.002943 -0.018394 9.36255 0.00000 4.72723 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.49114 4.03293 4.70692 -0.000000 -0.000000 0.000000 14.23397 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0.119308 0.316380 0.052930 18.05667 1.37098 0.41892 -0.119308 0.316380 -0.052930 8.31383 6.69488 0.37829 -0.119308 -0.316380 -0.052930 10.41127 6.69488 9.07618 0.119308 -0.316380 0.052930 20.86523 2.96980 1.58125 -0.053390 0.008034 0.311182 17.34554 2.96980 7.95449 0.053390 0.008034 -0.311182 7.60271 5.09605 7.91385 0.053390 -0.008034 -0.311182 11.12240 5.09605 1.54062 -0.053390 -0.008034 0.311182 22.46860 5.38620 5.02854 0.054909 -0.040228 -0.033879 15.74218 5.38620 4.50720 -0.054909 -0.040228 0.033879 5.99934 2.67966 4.46657 -0.054909 0.040228 0.033879 12.72576 2.67966 4.98790 0.054909 0.040228 -0.033879 3.38743 2.67839 0.17971 0.030397 0.011217 -0.009375 15.33768 2.67839 9.27476 -0.030397 0.011217 0.009375 25.08051 5.38746 9.31539 -0.030397 -0.011217 0.009375 13.13026 5.38746 0.22034 0.030397 -0.011217 -0.009375 0.60021 0.00000 2.00874 0.628950 -0.000000 0.941424 18.12490 0.00000 7.44573 -0.628950 -0.000000 -0.941424 9.64173 0.00000 6.82882 -0.166915 -0.000000 0.454802 9.08338 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6.70156 -0.224782 -0.063799 -0.125160 6.23546 4.79598 6.66093 -0.224782 0.063799 -0.125160 12.48965 4.79598 2.79354 0.224782 0.063799 0.125160 12.86587 0.00000 7.61917 0.115465 -0.000000 -0.411314 5.85924 0.00000 1.83530 -0.115465 -0.000000 0.411314 11.98229 0.00000 8.89511 -0.293833 -0.000000 0.145059 6.74282 0.00000 0.55936 0.293833 -0.000000 -0.145059 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.4955231277 eV energy without entropy= -675.4955231277 energy(sigma->0) = -675.49552313 d Force = 0.6271990E-01[-0.656E+00, 0.781E+00] d Energy = 0.7596168E-01-0.132E-01 d Force =-0.1559341E+02[-0.170E+02,-0.142E+02] d Ewald = 0.5561288E+02-0.712E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.075962 1 .order -0.071714 -0.844510 0.701082 (g-gl).g = 0.108E+01 g.g = 0.107E+01 gl.gl = 0.146E+01 g(Force) = 0.103E+01 g(Stress)= 0.462E-01 ortho = 0.167E-01 gamma = 0.74283 trial = 0.77771 opt step = 0.42812 (harmonic = 0.42494) maximal distance =0.02341655 next E = -675.652713 (d E = -0.23315) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2045966E+00 (-0.2486636E+01) number of electron 559.9999849 magnetization augmentation part 35.2050576 magnetization free energy = -0.675700213923E+03 energy without entropy= -0.675700213923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3258261E-01 (-0.6982335E-01) number of electron 559.9999849 magnetization augmentation part 35.0645271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1798 1.1798 free energy = -0.675667631310E+03 energy without entropy= -0.675667631310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1316058E-01 (-0.5290531E-02) number of electron 559.9999849 magnetization augmentation part 35.0188825 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5327 1.1801 1.8854 free energy = -0.675654470728E+03 energy without entropy= -0.675654470728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2216500E-02 (-0.1221842E-02) number of electron 559.9999849 magnetization augmentation part 35.0593985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5170 2.4650 1.0430 1.0430 free energy = -0.675652254228E+03 energy without entropy= -0.675652254228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.1495115E-03 (-0.1723489E-03) number of electron 559.9999849 magnetization augmentation part 35.0593985 magnetization free energy = -0.675652104716E+03 energy without entropy= -0.675652104716E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0293 2 -35.0293 3 -34.7211 4 -34.7211 5 -34.6839 6 -34.6839 7 -34.6839 8 -34.6839 9 -38.9281 10 -38.9404 11 -38.5809 12 -38.5808 13 -38.4828 14 -38.4827 15 -38.4828 16 -38.4827 17 -94.7736 18 -94.7736 19 -94.7736 20 -94.7736 21 -94.5437 22 -94.5436 23 -94.5437 24 -94.5436 25 -93.7286 26 -93.7286 27 -93.5214 28 -93.5214 29 -93.1351 30 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5.60413 1.77116 8.14269 0.081978 -0.098096 0.026139 13.14416 1.77116 1.31934 -0.081978 -0.098096 -0.026139 20.21571 3.76310 8.66407 0.108559 -0.114862 0.153778 18.04969 3.76310 0.86478 -0.108559 -0.114862 -0.153778 8.29114 4.30769 0.83137 -0.108559 0.114862 -0.153778 10.45715 4.30769 8.63066 0.108559 0.114862 0.153778 20.59676 4.32580 3.95418 0.044747 -0.011122 0.040222 17.66864 4.32580 5.57467 -0.044747 -0.011122 -0.040222 7.91008 3.74499 5.54125 -0.044747 0.011122 -0.040222 10.83820 3.74499 3.92077 0.044747 0.011122 0.040222 20.47598 5.04396 6.27356 -0.002957 0.037020 0.005571 17.78942 5.04396 3.25529 0.002957 0.037020 -0.005571 8.03086 3.02683 3.22188 0.002957 -0.037020 -0.005571 10.71743 3.02683 6.24015 -0.002957 -0.037020 0.005571 20.58789 6.70820 4.50315 0.097284 -0.318967 0.010984 17.67751 6.70820 5.02570 -0.097284 -0.318967 -0.010984 7.91895 1.36259 4.99229 -0.097284 0.318967 -0.010984 10.82934 1.36259 4.46973 0.097284 0.318967 0.010984 20.17678 1.37230 9.12104 0.124879 0.225570 0.051708 18.08862 1.37230 0.40781 -0.124879 0.225570 -0.051708 8.33006 6.69850 0.37440 -0.124879 -0.225570 -0.051708 10.41822 6.69850 9.08763 0.124879 -0.225570 0.051708 20.89357 2.97433 1.56895 0.091514 -0.095017 -0.001641 17.37183 2.97433 7.95990 -0.091514 -0.095017 0.001641 7.61327 5.09647 7.92649 -0.091514 0.095017 0.001641 11.13502 5.09647 1.53554 0.091514 0.095017 -0.001641 22.50127 5.38406 5.02343 -0.079719 0.064637 -0.029996 15.76413 5.38406 4.50542 0.079719 0.064637 0.029996 6.00558 2.68674 4.47201 0.079719 -0.064637 0.029996 12.74271 2.68674 4.99001 -0.079719 -0.064637 -0.029996 3.39005 2.68230 0.17840 -0.056471 -0.032725 -0.026301 15.35824 2.68230 9.28362 0.056471 -0.032725 0.026301 25.11680 5.38850 9.31704 0.056471 0.032725 0.026301 13.14860 5.38850 0.21181 -0.056471 0.032725 -0.026301 0.60334 0.00000 2.02417 0.220884 0.000000 0.425574 18.14495 0.00000 7.43786 -0.220884 0.000000 -0.425574 9.64430 0.00000 6.83397 -0.126622 0.000000 0.225228 9.10398 0.00000 2.62805 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2.14107 1.37617 0.150483 0.082073 -0.035302 19.49840 6.47381 1.95568 -0.073544 -0.280304 0.335897 18.76700 6.47381 7.57317 0.073544 -0.280304 -0.335897 9.00844 1.59698 7.53975 0.073544 0.280304 -0.335897 9.73985 1.59698 1.92227 -0.073544 0.280304 0.335897 20.28855 1.72978 6.17737 -0.209874 0.071157 -0.015997 17.97685 1.72978 3.35148 0.209874 0.071157 0.015997 8.21830 6.34102 3.31806 0.209874 -0.071157 0.015997 10.52999 6.34102 6.14396 -0.209874 -0.071157 -0.015997 18.80096 1.57513 6.62400 0.136257 0.504212 0.169721 19.46444 1.57513 2.90485 -0.136257 0.504212 -0.169721 9.70588 6.49566 2.87144 -0.136257 -0.504212 -0.169721 9.04241 6.49566 6.59059 0.136257 -0.504212 0.169721 3.64682 2.03499 3.08290 0.046609 -0.067795 0.050174 15.10147 2.03499 6.37912 -0.046609 -0.067795 -0.050174 24.86003 6.03580 6.41253 -0.046609 0.067795 -0.050174 13.40537 6.03580 3.11632 0.046609 0.067795 0.050174 22.27133 3.27862 2.82697 0.003884 -0.068095 0.008744 15.99408 3.27862 6.70188 -0.003884 -0.068095 -0.008744 6.23552 4.79217 6.66847 -0.003884 0.068095 -0.008744 12.51277 4.79217 2.79356 0.003884 0.068095 0.008744 12.88196 0.00000 7.61762 0.104420 0.000000 -0.223041 5.86632 0.00000 1.84441 -0.104420 0.000000 0.223041 11.98459 0.00000 8.91192 -0.121732 0.000000 0.085515 6.76370 0.00000 0.55011 0.121732 0.000000 -0.085515 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.6521047162 eV energy without entropy= -675.6521047162 energy(sigma->0) = -675.65210472 d Force = 0.1495281E+00[ 0.317E-02, 0.296E+00] d Energy = 0.1565816E+00-0.705E-02 d Force = 0.7372064E+01[ 0.707E+01, 0.768E+01] d Ewald =-0.2468438E+02 0.321E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1081999E+00 (-0.2826377E+01) number of electron 559.9999870 magnetization augmentation part 35.0471438 magnetization free energy = -0.675760454092E+03 energy without entropy= -0.675760454092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3388740E-01 (-0.8345447E-01) number of electron 559.9999869 magnetization augmentation part 35.1505621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 1.3635 free energy = -0.675794341494E+03 energy without entropy= -0.675794341494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1250869E-01 (-0.4960387E-02) number of electron 559.9999869 magnetization augmentation part 35.1986487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5547 1.0113 2.0981 free energy = -0.675781832800E+03 energy without entropy= -0.675781832800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1091219E-02 (-0.1233403E-02) number of electron 559.9999869 magnetization augmentation part 35.1676541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4984 2.2675 1.1139 1.1139 free energy = -0.675780741581E+03 energy without entropy= -0.675780741581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.1619321E-03 (-0.1759398E-03) number of electron 559.9999869 magnetization augmentation part 35.1676541 magnetization free energy = -0.675780579649E+03 energy without entropy= -0.675780579649E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0580 2 -35.0580 3 -34.7211 4 -34.7211 5 -34.6765 6 -34.6765 7 -34.6765 8 -34.6765 9 -39.0026 10 -38.9486 11 -38.6001 12 -38.6001 13 -38.4217 14 -38.4217 15 -38.4217 16 -38.4217 17 -94.7220 18 -94.7220 19 -94.7220 20 -94.7220 21 -94.4769 22 -94.4769 23 -94.4769 24 -94.4769 25 -93.7493 26 -93.7493 27 -93.4935 28 -93.4935 29 -93.1600 30 -93.1600 31 -93.1600 32 -93.1600 33 -74.0968 34 -74.0968 35 -74.0968 36 -74.0968 37 -74.2205 38 -74.2206 39 -74.2205 40 -74.2206 41 -74.2741 42 -74.2741 43 -74.2741 44 -74.2741 45 -74.4484 46 -74.4484 47 -74.4484 48 -74.4484 49 -74.2027 50 -74.2028 51 -74.2027 52 -74.2028 53 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alpha+bet : -7.9894 Fermi energy: -0.0483874276 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7877 2.00000 2 -27.7877 2.00000 3 -27.4708 2.00000 4 -27.4706 2.00000 5 -27.4198 2.00000 6 -27.4197 2.00000 7 -27.4112 2.00000 8 -27.4112 2.00000 9 -23.3542 2.00000 10 -23.3426 2.00000 11 -23.2896 2.00000 12 -23.2860 2.00000 13 -23.0881 2.00000 14 -23.0802 2.00000 15 -23.0292 2.00000 16 -23.0229 2.00000 17 -21.1456 2.00000 18 -21.1322 2.00000 19 -20.6318 2.00000 20 -20.6154 2.00000 21 -19.8658 2.00000 22 -19.8631 2.00000 23 -19.7310 2.00000 24 -19.6955 2.00000 25 -19.6883 2.00000 26 -19.6619 2.00000 27 -19.6611 2.00000 28 -19.6155 2.00000 29 -19.5756 2.00000 30 -19.5692 2.00000 31 -19.5197 2.00000 32 -19.5191 2.00000 33 -19.4583 2.00000 34 -19.4524 2.00000 35 -19.4154 2.00000 36 -19.3513 2.00000 37 -19.3197 2.00000 38 -19.2526 2.00000 39 -19.1567 2.00000 40 -19.0914 2.00000 41 -19.0825 2.00000 42 -19.0350 2.00000 43 -19.0273 2.00000 44 -19.0264 2.00000 45 -18.9883 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0.109E-10 0.135E-10 -.701E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.16055 0.00000 3.98241 0.075454 0.000000 0.007547 5.56375 0.00000 5.46768 -0.075454 0.000000 -0.007547 3.04482 0.00000 8.81811 0.014325 0.000000 -0.047992 15.67949 0.00000 0.63198 -0.014325 0.000000 0.047992 22.62885 4.94190 8.03640 -0.023497 -0.003289 -0.011469 15.58343 4.94190 1.48872 0.023497 -0.003289 0.011469 5.83944 3.12674 1.45121 0.023497 0.003289 0.011469 12.88486 3.12674 7.99889 -0.023497 0.003289 -0.011469 9.36215 0.00000 4.72505 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.49016 4.03432 4.70629 -0.000000 0.000000 0.000000 14.23414 4.03432 4.74380 -0.000000 0.000000 0.000000 19.29694 4.00766 2.39957 -0.039907 -0.034050 0.024212 18.91533 4.00766 7.12555 0.039907 -0.034050 -0.024212 9.17135 4.06098 7.08804 0.039907 0.034050 -0.024212 9.55296 4.06098 2.36205 -0.039907 0.034050 0.024212 20.99137 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0.339670 0.071592 -0.021750 18.34883 5.73437 8.07031 -0.339670 0.071592 0.021750 8.60484 2.33427 8.03280 -0.339670 -0.071592 0.021750 10.11946 2.33427 1.41729 0.339670 -0.071592 -0.021750 19.39611 2.20229 6.18294 0.160135 0.125299 0.021316 18.81616 2.20229 3.34218 -0.160135 0.125299 -0.021316 9.07218 5.86635 3.30467 -0.160135 -0.125299 -0.021316 9.65213 5.86635 6.14543 0.160135 -0.125299 0.021316 3.57636 3.01169 3.21570 0.066698 -0.195969 -0.062330 15.14795 3.01169 6.23439 -0.066698 -0.195969 0.062330 24.89193 5.05695 6.27190 -0.066698 0.195969 0.062330 13.32034 5.05695 3.25322 0.066698 0.195969 -0.062330 11.92904 0.00000 7.91725 0.202318 0.000000 0.034029 6.79526 0.00000 1.53284 -0.202318 0.000000 -0.034029 1.57169 0.00000 2.25430 0.155182 0.000000 -0.102843 17.15261 0.00000 7.19580 -0.155182 0.000000 0.102843 0.13825 0.00000 2.87569 -0.143613 0.000000 0.292647 18.58606 0.00000 6.57441 0.143613 0.000000 -0.292647 10.61292 0.00000 7.14985 -0.285464 0.000000 0.250607 8.11139 0.00000 2.30024 0.285464 0.000000 -0.250607 9.09234 0.00000 7.63145 -0.249265 0.000000 0.369391 9.63197 0.00000 1.81865 0.249265 0.000000 -0.369391 4.29401 2.44420 6.83089 -0.187188 -0.001000 -0.115533 14.43030 2.44420 2.61921 0.187188 -0.001000 0.115533 24.17428 5.62443 2.65672 0.187188 0.001000 0.115533 14.03799 5.62443 6.86840 -0.187188 0.001000 -0.115533 3.05312 2.01544 5.92444 0.011851 -0.170084 -0.004748 15.67119 2.01544 3.52565 -0.011851 -0.170084 0.004748 25.41517 6.05320 3.56317 -0.011851 0.170084 0.004748 12.79710 6.05320 5.96195 0.011851 0.170084 -0.004748 20.83860 5.93195 1.41800 0.002781 -0.156404 -0.045888 17.37367 5.93195 8.10712 -0.002781 -0.156404 0.045888 7.62969 2.13669 8.06960 -0.002781 0.156404 0.045888 11.09462 2.13669 1.38049 0.002781 0.156404 -0.045888 19.47595 6.45439 1.97943 -0.198939 -0.071944 0.431724 18.73632 6.45439 7.54569 0.198939 -0.071944 -0.431724 8.99234 1.61424 7.50818 0.198939 0.071944 -0.431724 9.73197 1.61424 1.94192 -0.198939 0.071944 0.431724 20.26075 1.72954 6.17068 -0.130927 -0.000603 0.005742 17.95153 1.72954 3.35444 0.130927 -0.000603 -0.005742 8.20754 6.33910 3.31693 0.130927 0.000603 -0.005742 10.51676 6.33910 6.13317 -0.130927 0.000603 0.005742 18.77402 1.60082 6.63290 0.005859 0.237599 0.275438 19.43826 1.60082 2.89222 -0.005859 0.237599 -0.275438 9.69427 6.46782 2.85471 -0.005859 -0.237599 -0.275438 9.03003 6.46782 6.59538 0.005859 -0.237599 0.275438 3.64152 2.03212 3.07922 0.040294 0.054971 0.063823 15.08278 2.03212 6.37087 -0.040294 0.054971 -0.063823 24.82676 6.03651 6.40838 -0.040294 -0.054971 -0.063823 13.38551 6.03651 3.11673 0.040294 -0.054971 0.063823 22.23578 3.27059 2.82868 -0.218573 0.017293 -0.105588 15.97649 3.27059 6.69644 0.218573 0.017293 0.105588 6.23251 4.79805 6.65893 0.218573 -0.017293 0.105588 12.49180 4.79805 2.79117 -0.218573 -0.017293 -0.105588 12.86880 0.00000 7.60611 0.137421 0.000000 -0.264444 5.85550 0.00000 1.84399 -0.137421 0.000000 0.264444 11.97376 0.00000 8.89728 -0.148919 0.000000 0.205246 6.75055 0.00000 0.55282 0.148919 0.000000 -0.205246 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.7805796491 eV energy without entropy= -675.7805796491 energy(sigma->0) = -675.78057965 d Force = 0.1387672E+00[ 0.496E-02, 0.273E+00] d Energy = 0.1284749E+00 0.103E-01 d Force =-0.3757819E+02[-0.384E+02,-0.367E+02] d Ewald =-0.1036678E+02-0.272E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.128475 1 .order -0.129168 -0.278114 0.019778 (g-gl).g = 0.380E+00 g.g = 0.391E+00 gl.gl = 0.107E+01 g(Force) = 0.389E+00 g(Stress)= 0.214E-02 ortho = 0.599E-02 gamma = 0.35392 trial = 0.70780 opt step = 0.66080 (harmonic = 0.66080) maximal distance =0.02437977 next E = -675.781930 (d E = -0.12982) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.5406896E-03 (-0.1248695E-01) number of electron 559.9999866 magnetization augmentation part 35.1604723 magnetization free energy = -0.675781282271E+03 energy without entropy= -0.675781282271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1293400E-03 (-0.3869452E-03) number of electron 559.9999866 magnetization augmentation part 35.1604723 magnetization free energy = -0.675781411611E+03 energy without entropy= -0.675781411611E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0644 2 -35.0644 3 -34.7248 4 -34.7248 5 -34.6800 6 -34.6800 7 -34.6800 8 -34.6800 9 -39.0073 10 -38.9499 11 -38.6047 12 -38.6047 13 -38.4221 14 -38.4221 15 -38.4221 16 -38.4221 17 -94.7252 18 -94.7252 19 -94.7252 20 -94.7252 21 -94.4786 22 -94.4786 23 -94.4786 24 -94.4786 25 -93.7504 26 -93.7504 27 -93.4959 28 -93.4959 29 -93.1611 30 -93.1611 31 -93.1611 32 -93.1611 33 -74.1066 34 -74.1066 35 -74.1066 36 -74.1066 37 -74.2380 38 -74.2380 39 -74.2380 40 -74.2380 41 -74.2801 42 -74.2801 43 -74.2801 44 -74.2801 45 -74.4437 46 -74.4437 47 -74.4437 48 -74.4437 49 -74.2090 50 -74.2091 51 -74.2090 52 -74.2091 53 -74.2210 54 -74.2209 55 -74.2210 56 -74.2209 57 -74.3896 58 -74.3895 59 -74.3896 60 -74.3895 61 -73.9007 62 -73.9007 63 -73.9007 64 -73.9007 65 -76.3826 66 -76.3826 67 -75.7469 68 -75.7469 69 -74.9547 70 -74.9548 71 -74.9547 72 -74.9548 73 -74.5984 74 -74.5984 75 -74.5984 76 -74.5984 77 -74.9440 78 -74.9439 79 -74.9440 80 -74.9439 81 -74.9366 82 -74.9366 83 -74.9366 84 -74.9366 85 -75.3596 86 -75.3596 87 -39.4551 88 -39.4551 89 -40.4632 90 -40.4632 91 -38.2223 92 -38.2223 93 -40.1916 94 -40.1916 95 -38.0073 96 -38.0074 97 -38.0073 98 -38.0074 99 -38.5507 100 -38.5505 101 -38.5507 102 -38.5505 103 -37.8587 104 -37.8590 105 -37.8587 106 -37.8590 107 -38.6618 108 -38.6617 109 -38.6618 110 -38.6617 111 -38.4950 112 -38.4948 113 -38.4950 114 -38.4948 115 -38.9433 116 -38.9434 117 -38.9433 118 -38.9434 119 -38.3586 120 -38.3587 121 -38.3586 122 -38.3587 123 -38.2090 124 -38.2090 125 -38.2090 126 -38.2090 127 -38.7168 128 -38.7168 129 -38.8510 130 -38.8510 E-fermi : -0.0562 XC(G=0): -8.6975 alpha+bet : -7.9874 Fermi energy: -0.0561573012 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7947 2.00000 2 -27.7947 2.00000 3 -27.4749 2.00000 4 -27.4747 2.00000 5 -27.4238 2.00000 6 -27.4236 2.00000 7 -27.4152 2.00000 8 -27.4152 2.00000 9 -23.3484 2.00000 10 -23.3368 2.00000 11 -23.2835 2.00000 12 -23.2800 2.00000 13 -23.0805 2.00000 14 -23.0725 2.00000 15 -23.0213 2.00000 16 -23.0149 2.00000 17 -21.1479 2.00000 18 -21.1346 2.00000 19 -20.6355 2.00000 20 -20.6190 2.00000 21 -19.8652 2.00000 22 -19.8626 2.00000 23 -19.7258 2.00000 24 -19.6972 2.00000 25 -19.6905 2.00000 26 -19.6580 2.00000 27 -19.6567 2.00000 28 -19.6133 2.00000 29 -19.5785 2.00000 30 -19.5698 2.00000 31 -19.5228 2.00000 32 -19.5217 2.00000 33 -19.4614 2.00000 34 -19.4553 2.00000 35 -19.4157 2.00000 36 -19.3519 2.00000 37 -19.3203 2.00000 38 -19.2537 2.00000 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89 -10.9268 2.00000 90 -10.9251 2.00000 91 -10.9236 2.00000 92 -10.9155 2.00000 93 -10.8969 2.00000 94 -10.8962 2.00000 95 -9.3145 2.00000 96 -9.0888 2.00000 97 -9.0794 2.00000 98 -8.9998 2.00000 99 -8.9885 2.00000 100 -8.8711 2.00000 101 -8.8557 2.00000 102 -8.6503 2.00000 103 -8.6423 2.00000 104 -8.5212 2.00000 105 -8.4907 2.00000 106 -8.4177 2.00000 107 -7.7858 2.00000 108 -7.7702 2.00000 109 -7.7610 2.00000 110 -7.6919 2.00000 111 -7.5535 2.00000 112 -7.5280 2.00000 113 -7.4830 2.00000 114 -7.4380 2.00000 115 -7.4187 2.00000 116 -7.4109 2.00000 117 -7.3857 2.00000 118 -7.3797 2.00000 119 -7.3664 2.00000 120 -7.2783 2.00000 121 -7.2634 2.00000 122 -7.2291 2.00000 123 -7.1947 2.00000 124 -7.0906 2.00000 125 -6.9158 2.00000 126 -6.9071 2.00000 127 -6.8190 2.00000 128 -6.8179 2.00000 129 -6.6621 2.00000 130 -6.6445 2.00000 131 -6.5338 2.00000 132 -6.5246 2.00000 133 -6.4806 2.00000 134 -6.4749 2.00000 135 -6.4527 2.00000 136 -6.2950 2.00000 137 -6.2343 2.00000 138 -6.2050 2.00000 139 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-1.2941 2.00000 240 -1.2731 2.00000 241 -1.2547 2.00000 242 -1.2300 2.00000 243 -1.2282 2.00000 244 -1.2047 2.00000 245 -1.1047 2.00000 246 -1.0805 2.00000 247 -1.0588 2.00000 248 -1.0465 2.00000 249 -0.9798 2.00000 250 -0.9616 2.00000 251 -0.9392 2.00000 252 -0.9075 2.00000 253 -0.9018 2.00000 254 -0.8779 2.00000 255 -0.8653 2.00000 256 -0.8495 2.00000 257 -0.8373 2.00000 258 -0.8158 2.00000 259 -0.7981 2.00000 260 -0.7626 2.00000 261 -0.7399 2.00000 262 -0.7250 2.00000 263 -0.6850 2.00000 264 -0.6723 2.00000 265 -0.6534 2.00000 266 -0.6010 2.00000 267 -0.5975 2.00000 268 -0.5713 2.00000 269 -0.5578 2.00000 270 -0.5530 2.00000 271 -0.5469 2.00000 272 -0.5230 2.00000 273 -0.4856 2.00000 274 -0.4682 2.00000 275 -0.4192 2.00000 276 -0.4130 2.00000 277 -0.4040 2.00000 278 -0.3590 2.00000 279 -0.3369 2.00000 280 -0.3114 2.00000 281 4.4786 0.00000 282 5.1321 0.00000 283 5.7472 0.00000 284 6.1156 0.00000 285 6.1199 0.00000 286 6.3933 0.00000 287 6.6525 0.00000 288 6.6888 0.00000 289 6.7052 0.00000 290 6.7709 0.00000 291 7.1512 0.00000 292 7.2776 0.00000 293 7.2934 0.00000 294 7.3877 0.00000 295 7.4004 0.00000 296 7.5630 0.00000 297 7.5662 0.00000 298 7.5720 0.00000 299 7.5918 0.00000 300 7.8182 0.00000 301 7.8478 0.00000 302 7.8485 0.00000 303 7.8721 0.00000 304 7.9296 0.00000 305 7.9406 0.00000 306 8.0072 0.00000 307 8.0440 0.00000 308 8.0777 0.00000 309 8.1088 0.00000 310 8.1092 0.00000 311 8.2154 0.00000 312 8.2177 0.00000 313 8.2329 0.00000 314 8.2679 0.00000 315 8.3627 0.00000 316 8.4099 0.00000 317 8.4116 0.00000 318 8.4262 0.00000 319 8.4604 0.00000 320 8.4891 0.00000 321 8.4954 0.00000 322 8.5211 0.00000 323 8.5370 0.00000 324 8.6113 0.00000 325 8.6261 0.00000 326 8.6515 0.00000 327 8.6941 0.00000 328 8.6984 0.00000 329 8.7102 0.00000 330 8.7950 0.00000 331 8.8554 0.00000 332 8.8734 0.00000 333 8.9594 0.00000 334 8.9977 0.00000 335 9.0173 0.00000 336 9.0485 0.00000 337 9.0642 0.00000 338 9.0935 0.00000 339 9.1087 0.00000 340 9.1728 0.00000 341 9.1856 0.00000 342 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1037636E+00 (-0.8348623E+00) number of electron 559.9999863 magnetization augmentation part 35.1453421 magnetization free energy = -0.675885045876E+03 energy without entropy= -0.675885045876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1548647E-01 (-0.1963827E-01) number of electron 559.9999863 magnetization augmentation part 35.1474374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9215 0.9215 free energy = -0.675900532350E+03 energy without entropy= -0.675900532350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1688317E-02 (-0.4257568E-03) number of electron 559.9999863 magnetization augmentation part 35.1479948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3693 0.9655 1.7731 free energy = -0.675898844033E+03 energy without entropy= -0.675898844033E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.2532917E-03 (-0.4026788E-03) number of electron 559.9999863 magnetization augmentation part 35.1479948 magnetization free energy = -0.675898590741E+03 energy without entropy= -0.675898590741E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0576 2 -35.0576 3 -34.7213 4 -34.7213 5 -34.6685 6 -34.6685 7 -34.6685 8 -34.6685 9 -38.9930 10 -38.9873 11 -38.6120 12 -38.6120 13 -38.4407 14 -38.4407 15 -38.4407 16 -38.4407 17 -94.7280 18 -94.7280 19 -94.7280 20 -94.7280 21 -94.4854 22 -94.4854 23 -94.4854 24 -94.4854 25 -93.7466 26 -93.7466 27 -93.4951 28 -93.4951 29 -93.1540 30 -93.1540 31 -93.1540 32 -93.1540 33 -74.1036 34 -74.1035 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0.356E-03 ----------------------------------------------------------------------------------------------- -.297E-10 -.920E-10 -.178E-09 -.398E-12 0.191E-12 -.185E-12 0.151E-13 -.888E-14 0.338E-13 0.796E-11 0.120E-10 0.209E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.16294 0.00000 3.98120 0.066684 0.000000 0.009412 5.56207 0.00000 5.46508 -0.066684 0.000000 -0.009412 3.04630 0.00000 8.81257 0.020880 0.000000 -0.047458 15.67871 0.00000 0.63371 -0.020880 0.000000 0.047458 22.62886 4.94526 8.03319 -0.020481 -0.000256 -0.005329 15.58435 4.94526 1.48909 0.020481 -0.000256 0.005329 5.84025 3.12907 1.45109 0.020481 0.000256 0.005329 12.88476 3.12907 7.99519 -0.020481 0.000256 -0.005329 9.36251 0.00000 4.72314 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.49046 4.03716 4.70414 0.000000 0.000000 -0.000000 14.23456 4.03716 4.74214 0.000000 0.000000 -0.000000 19.29585 4.00892 2.39990 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2.78865 -0.172043 0.002944 -0.085593 12.87187 0.00000 7.59986 0.117642 0.000000 -0.232415 5.85314 0.00000 1.84642 -0.117642 0.000000 0.232415 11.97415 0.00000 8.89502 -0.121749 0.000000 0.165786 6.75086 0.00000 0.55127 0.121749 0.000000 -0.165786 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.8985907414 eV energy without entropy= -675.8985907414 energy(sigma->0) = -675.89859074 d Force = 0.1119181E+00[ 0.994E-01, 0.124E+00] d Energy = 0.1171791E+00-0.526E-02 d Force = 0.1068279E+02[ 0.107E+02, 0.107E+02] d Ewald = 0.1107177E+02-0.389E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.117179 1 .order -0.115521 -0.127894 -0.103148 (g-gl).g = 0.606E+00 g.g = 0.607E+00 gl.gl = 0.391E+00 g(Force) = 0.538E+00 g(Stress)= 0.697E-01 ortho =-0.418E-02 gamma = 1.55099 trial = 0.21285 opt step = 0.85140 (harmonic = 1.10007) maximal distance =0.05923107 next E = -676.111909 (d E = -0.33050) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1015479E+00 (-0.7521420E+01) number of electron 559.9999916 magnetization augmentation part 35.1367050 magnetization free energy = -0.676000391978E+03 energy without entropy= -0.676000391978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1389956E+00 (-0.1777941E+00) number of electron 559.9999915 magnetization augmentation part 35.1454637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9220 0.9220 free energy = -0.676139387555E+03 energy without entropy= -0.676139387555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1544696E-01 (-0.3928714E-02) number of electron 559.9999916 magnetization augmentation part 35.1396070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 0.9701 1.7914 free energy = -0.676123940599E+03 energy without entropy= -0.676123940599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2179947E-02 (-0.3845201E-02) number of electron 559.9999916 magnetization augmentation part 35.1385681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3406 2.0128 1.0045 1.0045 free energy = -0.676121760652E+03 energy without entropy= -0.676121760652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4837462E-03 (-0.6520319E-03) number of electron 559.9999916 magnetization augmentation part 35.1385681 magnetization free energy = -0.676121276906E+03 energy without entropy= -0.676121276906E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0423 2 -35.0423 3 -34.7241 4 -34.7241 5 -34.6391 6 -34.6392 7 -34.6391 8 -34.6392 9 -38.9570 10 -39.1282 11 -38.6370 12 -38.6370 13 -38.5085 14 -38.5085 15 -38.5085 16 -38.5085 17 -94.7341 18 -94.7341 19 -94.7341 20 -94.7341 21 -94.5076 22 -94.5076 23 -94.5076 24 -94.5076 25 -93.7388 26 -93.7388 27 -93.5025 28 -93.5025 29 -93.1352 30 -93.1351 31 -93.1352 32 -93.1351 33 -74.0704 34 -74.0704 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----------------------------------------------------------------------------------------------- -.125E-09 -.163E-09 -.862E-10 0.262E-12 0.472E-12 0.185E-12 -.266E-13 -.293E-13 -.338E-13 -.194E-11 0.740E-11 0.429E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.16714 0.00000 3.97704 0.044202 -0.000000 0.013524 5.55522 0.00000 5.45543 -0.044202 -0.000000 -0.013524 3.05100 0.00000 8.79214 0.040238 -0.000000 -0.050128 15.67136 0.00000 0.64034 -0.040238 -0.000000 0.050128 22.62262 4.95505 8.02202 -0.013872 0.007890 0.013108 15.58281 4.95505 1.49102 0.013872 0.007890 -0.013108 5.84128 3.13593 1.45074 0.013872 -0.007890 -0.013108 12.88108 3.13593 7.98174 -0.013872 -0.007890 0.013108 9.36118 0.00000 4.71624 0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.49041 4.04549 4.69610 0.000000 -0.000000 -0.000000 14.23195 4.04549 4.73638 0.000000 -0.000000 -0.000000 19.28655 4.01188 2.40167 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19.47435 6.43677 2.03288 0.020427 -0.219839 0.149748 18.73108 6.43677 7.48017 -0.020427 -0.219839 -0.149748 8.98955 1.65421 7.43988 -0.020427 0.219839 -0.149748 9.73281 1.65421 1.99260 0.020427 0.219839 0.149748 20.25162 1.73495 6.15749 0.242204 -0.251317 0.040673 17.95381 1.73495 3.35555 -0.242204 -0.251317 -0.040673 8.21227 6.35602 3.31527 -0.242204 0.251317 -0.040673 10.51009 6.35602 6.11721 0.242204 0.251317 0.040673 18.76882 1.66287 6.65990 -0.003829 -0.045553 0.272273 19.43662 1.66287 2.85314 0.003829 -0.045553 -0.272273 9.69508 6.42810 2.81286 0.003829 0.045553 -0.272273 9.02728 6.42810 6.61962 -0.003829 0.045553 0.272273 3.64107 2.03558 3.07761 0.023193 0.014574 0.022890 15.08129 2.03558 6.35487 -0.023193 0.014574 -0.022890 24.82283 6.05539 6.39515 -0.023193 -0.014574 -0.022890 13.38261 6.05539 3.11789 0.023193 -0.014574 0.022890 22.21637 3.26720 2.82092 -0.070448 -0.045311 -0.048785 15.98906 3.26720 6.69212 0.070448 -0.045311 0.048785 6.24753 4.82377 6.65184 0.070448 0.045311 0.048785 12.47483 4.82377 2.78064 -0.070448 0.045311 -0.048785 12.87845 0.00000 7.57885 0.061420 -0.000000 -0.144648 5.84391 0.00000 1.85363 -0.061420 -0.000000 0.144648 11.97320 0.00000 8.88531 -0.041268 -0.000000 0.074892 6.74916 0.00000 0.54717 0.041268 -0.000000 -0.074892 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1212769060 eV energy without entropy= -676.1212769060 energy(sigma->0) = -676.12127691 d Force = 0.2083924E+00[ 0.119E+00, 0.298E+00] d Energy = 0.2226862E+00-0.143E-01 d Force = 0.3182720E+02[ 0.317E+02, 0.320E+02] d Ewald = 0.3301397E+02-0.119E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6618088E+00 (-0.3006562E+02) number of electron 560.0000182 magnetization augmentation part 35.1108053 magnetization free energy = -0.675459951831E+03 energy without entropy= -0.675459951831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5773496E+00 (-0.7289420E+00) number of electron 560.0000182 magnetization augmentation part 35.1409746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9049 0.9049 free energy = -0.676037301396E+03 energy without entropy= -0.676037301396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6193632E-01 (-0.1571887E-01) number of electron 560.0000182 magnetization augmentation part 35.1142931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3513 1.0123 1.6902 free energy = -0.675975365078E+03 energy without entropy= -0.675975365078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1030291E-01 (-0.1438834E-01) number of electron 560.0000182 magnetization augmentation part 35.1034800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3465 1.8996 1.0699 1.0699 free energy = -0.675965062167E+03 energy without entropy= -0.675965062167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1430067E-02 (-0.2682322E-02) number of electron 560.0000182 magnetization augmentation part 35.1118751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3488 2.3432 1.0847 1.0847 0.8826 free energy = -0.675963632101E+03 energy without entropy= -0.675963632101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3020250E-03 (-0.5378424E-03) number of electron 560.0000182 magnetization augmentation part 35.1118751 magnetization free energy = -0.675963934126E+03 energy without entropy= -0.675963934126E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0067 2 -35.0067 3 -34.7303 4 -34.7303 5 -34.5755 6 -34.5755 7 -34.5755 8 -34.5755 9 -38.8863 10 -39.4316 11 -38.6884 12 -38.6884 13 -38.6636 14 -38.6636 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-0.028661 15.07719 2.04047 6.33007 0.001008 -0.008626 0.028661 24.81361 6.08379 6.37492 0.001008 0.008626 0.028661 13.37628 6.08379 3.11964 -0.001008 0.008626 -0.028661 22.18372 3.26123 2.80950 0.147786 -0.123963 0.029900 16.00617 3.26123 6.68506 -0.147786 -0.123963 -0.029900 6.26975 4.86303 6.64021 -0.147786 0.123963 -0.029900 12.44730 4.86303 2.76465 0.147786 0.123963 0.029900 12.89158 -0.00000 7.53691 -0.057028 -0.000000 0.028422 5.82547 -0.00000 1.86795 0.057028 -0.000000 -0.028422 11.97129 -0.00000 8.86586 0.126887 -0.000000 -0.106236 6.74577 -0.00000 0.53900 -0.126887 -0.000000 0.106236 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9639341255 eV energy without entropy= -675.9639341255 energy(sigma->0) = -675.96393413 d Force =-0.1849285E+00[-0.607E+00, 0.237E+00] d Energy =-0.1573428E+00-0.276E-01 d Force = 0.6240538E+02[ 0.616E+02, 0.632E+02] d Ewald = 0.6483582E+02-0.243E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3880272E-01 (-0.1426242E+02) number of electron 559.9999975 magnetization augmentation part 35.1615220 magnetization free energy = -0.675924829379E+03 energy without entropy= -0.675924829379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2700661E+00 (-0.3426516E+00) number of electron 559.9999976 magnetization augmentation part 35.1639242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9355 0.9355 free energy = -0.676194895511E+03 energy without entropy= -0.676194895511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2997087E-01 (-0.7618132E-02) number of electron 559.9999976 magnetization augmentation part 35.1418754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2935 0.9956 1.5915 free energy = -0.676164924645E+03 energy without entropy= -0.676164924645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4734921E-02 (-0.6318159E-02) number of electron 559.9999976 magnetization augmentation part 35.1308133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3457 1.9899 1.0236 1.0236 free energy = -0.676160189724E+03 energy without entropy= -0.676160189724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4034949E-03 (-0.9980960E-03) number of electron 559.9999976 magnetization augmentation part 35.1308133 magnetization free energy = -0.676159786229E+03 energy without entropy= -0.676159786229E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0215 2 -35.0215 3 -34.7268 4 -34.7268 5 -34.6083 6 -34.6083 7 -34.6083 8 -34.6083 9 -38.9249 10 -39.2668 11 -38.6573 12 -38.6572 13 -38.5769 14 -38.5769 15 -38.5769 16 -38.5769 17 -94.7404 18 -94.7404 19 -94.7404 20 -94.7404 21 -94.5361 22 -94.5361 23 -94.5361 24 -94.5361 25 -93.7324 26 -93.7324 27 -93.5188 28 -93.5188 29 -93.1136 30 -93.1135 31 -93.1136 32 -93.1135 33 -74.0746 34 -74.0746 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----------------------------------------------------------------------------------------------- -.137E-10 0.159E-10 -.126E-09 -.185E-12 0.508E-12 -.185E-12 0.142E-13 -.142E-13 0.231E-13 0.389E-11 -.247E-10 -.259E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.16975 -0.00000 3.97446 0.031588 -0.000000 0.015230 5.55096 -0.00000 5.44942 -0.031588 -0.000000 -0.015230 3.05391 -0.00000 8.77945 0.057299 -0.000000 -0.053279 15.66679 -0.00000 0.64443 -0.057299 -0.000000 0.053279 22.61874 4.96114 8.01507 -0.013299 0.014548 0.023705 15.58185 4.96114 1.49222 0.013299 0.014548 -0.023705 5.84191 3.14020 1.45052 0.013299 -0.014548 -0.023705 12.87880 3.14020 7.97336 -0.013299 -0.014548 0.023705 9.36035 -0.00000 4.71194 0.000000 -0.000000 0.000000 0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.49038 4.05067 4.69109 0.000000 -0.000000 0.000000 14.23032 4.05067 4.73279 0.000000 -0.000000 0.000000 19.28076 4.01369 2.40277 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0.000788 0.069565 0.023690 12.46626 4.83603 2.77568 -0.000788 0.069565 -0.023690 12.88253 -0.00000 7.56583 0.015180 -0.000000 -0.086300 5.83818 -0.00000 1.85805 -0.015180 -0.000000 0.086300 11.97260 -0.00000 8.87924 0.008030 -0.000000 0.014818 6.74810 -0.00000 0.54464 -0.008030 -0.000000 -0.014818 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1597862290 eV energy without entropy= -676.1597862290 energy(sigma->0) = -676.15978623 d Force = 0.2216618E+00[ 0.246E-01, 0.419E+00] d Energy = 0.1958521E+00 0.258E-01 d Force =-0.4327128E+02[-0.437E+02,-0.429E+02] d Ewald =-0.4468672E+02 0.142E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9128982E-01 (-0.1213578E+01) number of electron 559.9999998 magnetization augmentation part 35.1145684 magnetization free energy = -0.676251479543E+03 energy without entropy= -0.676251479543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2321942E-01 (-0.3186150E-01) number of electron 559.9999998 magnetization augmentation part 35.1064814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9720 0.9720 free energy = -0.676274698962E+03 energy without entropy= -0.676274698962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3025352E-02 (-0.8572559E-03) number of electron 559.9999998 magnetization augmentation part 35.0960366 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4821 1.0986 1.8656 free energy = -0.676271673610E+03 energy without entropy= -0.676271673610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8248209E-03 (-0.5632661E-03) number of electron 559.9999998 magnetization augmentation part 35.0960366 magnetization free energy = -0.676270848789E+03 energy without entropy= -0.676270848789E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0353 2 -35.0353 3 -34.7284 4 -34.7284 5 -34.6230 6 -34.6230 7 -34.6230 8 -34.6230 9 -38.9317 10 -39.2089 11 -38.6808 12 -38.6807 13 -38.5712 14 -38.5712 15 -38.5712 16 -38.5712 17 -94.7565 18 -94.7565 19 -94.7565 20 -94.7565 21 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22.19904 3.26516 2.81507 0.023196 -0.083321 -0.011735 15.99648 3.26516 6.68954 -0.023196 -0.083321 0.011735 6.25798 4.84576 6.64724 -0.023196 0.083321 0.011735 12.46054 4.84576 2.77277 0.023196 0.083321 -0.011735 12.88415 -0.00000 7.55857 0.029577 0.000000 -0.049561 5.83437 -0.00000 1.86144 -0.029577 0.000000 0.049561 11.97146 -0.00000 8.87703 0.053449 0.000000 0.010846 6.74706 -0.00000 0.54298 -0.053449 0.000000 -0.010846 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2708487895 eV energy without entropy= -676.2708487895 energy(sigma->0) = -676.27084879 d Force = 0.1020884E+00[ 0.725E-01, 0.132E+00] d Energy = 0.1110626E+00-0.897E-02 d Force = 0.3165809E+02[ 0.315E+02, 0.318E+02] d Ewald = 0.2751059E+02 0.415E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.111063 1 .order -0.108639 -0.139364 -0.077915 (g-gl).g = 0.942E+00 g.g = 0.953E+00 gl.gl = 0.607E+00 g(Force) = 0.926E+00 g(Stress)= 0.267E-01 ortho =-0.118E-01 gamma = 1.55085 trial = 0.14916 opt step = 0.33828 (harmonic = 0.33828) maximal distance =0.03379532 next E = -676.317823 (d E = -0.15804) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2088781E-01 (-0.1943465E+01) number of electron 560.0000064 magnetization augmentation part 35.0731013 magnetization free energy = -0.676292561418E+03 energy without entropy= -0.676292561418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3856146E-01 (-0.5187113E-01) number of electron 560.0000065 magnetization augmentation part 35.0631614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9714 0.9714 free energy = -0.676331122882E+03 energy without entropy= -0.676331122882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.4560254E-02 (-0.1326717E-02) number of electron 560.0000065 magnetization augmentation part 35.0502157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 1.0833 1.8486 free energy = -0.676326562628E+03 energy without entropy= -0.676326562628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1122108E-02 (-0.8533388E-03) number of electron 560.0000065 magnetization augmentation part 35.0492760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5016 2.4690 1.0178 1.0178 free energy = -0.676325440520E+03 energy without entropy= -0.676325440520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.1374687E-03 (-0.1329757E-03) number of electron 560.0000065 magnetization augmentation part 35.0492760 magnetization free energy = -0.676325303051E+03 energy without entropy= -0.676325303051E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0561 2 -35.0561 3 -34.7317 4 -34.7317 5 -34.6425 6 -34.6425 7 -34.6425 8 -34.6425 9 -38.9419 10 -39.1458 11 -38.7250 12 -38.7250 13 -38.5766 14 -38.5766 15 -38.5766 16 -38.5766 17 -94.7763 18 -94.7763 19 -94.7763 20 -94.7763 21 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6.37513 1.36110 0.039899 0.032785 0.023695 15.36038 6.37513 8.14010 -0.039899 0.032785 -0.023695 5.62371 1.74793 8.09705 -0.039899 -0.032785 -0.023695 13.09205 1.74793 1.31805 0.039899 -0.032785 0.023695 20.21438 3.77064 8.65037 0.001206 0.101782 -0.043591 17.97471 3.77064 0.85083 -0.001206 0.101782 0.043591 8.23804 4.35242 0.80778 -0.001206 -0.101782 0.043591 10.47771 4.35242 8.60732 0.001206 -0.101782 -0.043591 20.58301 4.36756 3.96768 0.002546 -0.012937 -0.045981 17.60608 4.36756 5.53351 -0.002546 -0.012937 0.045981 7.86941 3.75550 5.49046 -0.002546 0.012937 0.045981 10.84634 3.75550 3.92464 0.002546 0.012937 -0.045981 20.44374 5.10490 6.26860 0.171976 0.141422 0.011032 17.74536 5.10490 3.23259 -0.171976 0.141422 -0.011032 8.00869 3.01816 3.18954 -0.171976 -0.141422 -0.011032 10.70707 3.01816 6.22555 0.171976 -0.141422 0.011032 20.55299 6.74925 4.48207 0.055585 0.003760 -0.036962 17.63610 6.74925 5.01912 -0.055585 0.003760 0.036962 7.89943 1.37381 4.97607 -0.055585 -0.003760 0.036962 10.81632 1.37381 4.43902 0.055585 -0.003760 -0.036962 20.16613 1.38603 9.08267 0.107162 0.027840 0.056517 18.02297 1.38603 0.41852 -0.107162 0.027840 -0.056517 8.28630 6.73703 0.37547 -0.107162 -0.027840 -0.056517 10.42946 6.73703 9.03962 0.107162 -0.027840 0.056517 20.87957 2.96293 1.60406 0.083018 -0.011999 0.087978 17.30953 2.96293 7.89714 -0.083018 -0.011999 -0.087978 7.57286 5.16012 7.85409 -0.083018 0.011999 -0.087978 11.14290 5.16012 1.56101 0.083018 0.011999 0.087978 22.48546 5.45706 5.00999 -0.079363 0.002773 0.128009 15.70364 5.45706 4.49120 0.079363 0.002773 -0.128009 5.96697 2.66600 4.44815 0.079363 -0.002773 -0.128009 12.74879 2.66600 4.96695 -0.079363 -0.002773 0.128009 3.43002 2.68057 0.17601 0.050954 -0.031687 0.078803 15.28574 2.68057 9.23909 -0.050954 -0.031687 -0.078803 25.02241 5.44249 9.28214 -0.050954 0.031687 -0.078803 13.16669 5.44249 0.21905 0.050954 0.031687 0.078803 0.65506 -0.00000 2.07619 0.029958 0.000000 0.108398 18.06070 -0.00000 7.33890 -0.029958 0.000000 -0.108398 9.68013 -0.00000 6.82645 -0.100696 0.000000 0.195964 9.03562 -0.00000 2.58864 0.100696 0.000000 -0.195964 3.62102 2.80229 6.14191 -0.045030 -0.004536 -0.105599 15.09474 2.80229 3.27318 0.045030 -0.004536 0.105599 24.83141 5.32076 3.31623 0.045030 0.004536 0.105599 13.35769 5.32076 6.18496 -0.045030 0.004536 -0.105599 19.87059 5.76771 1.47576 -0.119742 0.073930 0.231291 18.31851 5.76771 8.02543 0.119742 0.073930 -0.231291 8.58184 2.35534 7.98239 0.119742 -0.073930 -0.231291 10.13392 2.35534 1.43271 -0.119742 -0.073930 0.231291 19.41061 2.26089 6.19320 -0.050117 0.023687 -0.042582 18.77849 2.26089 3.30800 0.050117 0.023687 0.042582 9.04182 5.86217 3.26495 0.050117 -0.023687 0.042582 9.67394 5.86217 6.15015 -0.050117 -0.023687 -0.042582 3.56884 3.02428 3.17208 0.007856 0.031724 0.123181 15.14692 3.02428 6.24302 -0.007856 0.031724 -0.123181 24.88359 5.09877 6.28606 -0.007856 -0.031724 -0.123181 13.30551 5.09877 3.21513 0.007856 -0.031724 0.123181 11.95355 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0.047361 17.34520 5.97260 8.07228 0.036477 -0.076997 -0.047361 7.60853 2.15046 8.02923 0.036477 0.076997 -0.047361 11.10722 2.15046 1.38587 -0.036477 0.076997 0.047361 19.47072 6.41773 2.09176 0.086944 -0.036020 0.085037 18.71838 6.41773 7.40944 -0.086944 -0.036020 -0.085037 8.98171 1.70533 7.36639 -0.086944 0.036020 -0.085037 9.73405 1.70533 2.04871 0.086944 0.036020 0.085037 20.24363 1.73638 6.14486 -0.160814 -0.023614 0.094048 17.94547 1.73638 3.35633 0.160814 -0.023614 -0.094048 8.20880 6.38668 3.31329 0.160814 0.023614 -0.094048 10.50696 6.38668 6.10181 -0.160814 0.023614 0.094048 18.75876 1.73135 6.69527 0.120140 -0.174367 0.146129 19.43033 1.73135 2.80593 -0.120140 -0.174367 -0.146129 9.69366 6.39170 2.76288 -0.120140 0.174367 -0.146129 9.02209 6.39170 6.65222 0.120140 0.174367 0.146129 3.63988 2.04115 3.07662 -0.000937 0.058396 -0.001841 15.07588 2.04115 6.33847 0.000937 0.058396 0.001841 24.81255 6.08191 6.38152 0.000937 -0.058396 0.001841 13.37655 6.08191 3.11967 -0.000937 -0.058396 -0.001841 22.18996 3.26496 2.81213 0.050086 -0.101545 0.000655 15.99913 3.26496 6.68907 -0.050086 -0.101545 -0.000655 6.26246 4.85809 6.64602 -0.050086 0.101545 -0.000655 12.45329 4.85809 2.76908 0.050086 0.101545 0.000655 12.88621 -0.00000 7.54936 0.044548 0.000000 -0.001220 5.82955 -0.00000 1.86574 -0.044548 0.000000 0.001220 11.97002 -0.00000 8.87423 0.110715 0.000000 0.003288 6.74574 -0.00000 0.54087 -0.110715 0.000000 -0.003288 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3253030512 eV energy without entropy= -676.3253030512 energy(sigma->0) = -676.32530305 d Force = 0.4888006E-01[ 0.578E-02, 0.920E-01] d Energy = 0.5445426E-01-0.557E-02 d Force = 0.3971956E+02[ 0.395E+02, 0.400E+02] d Ewald = 0.3444137E+02 0.528E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.3313035E-01 (-0.1403343E+00) number of electron 560.0000070 magnetization augmentation part 35.0368521 magnetization free energy = -0.676358570868E+03 energy without entropy= -0.676358570868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1096706E-02 (-0.3759205E-02) number of electron 560.0000070 magnetization augmentation part 35.0576979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1052 1.1052 free energy = -0.676359667574E+03 energy without entropy= -0.676359667574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.5320446E-03 (-0.1721517E-03) number of electron 560.0000070 magnetization augmentation part 35.0576979 magnetization free energy = -0.676359135529E+03 energy without entropy= -0.676359135529E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0525 2 -35.0525 3 -34.7262 4 -34.7262 5 -34.6338 6 -34.6338 7 -34.6338 8 -34.6338 9 -38.9430 10 -39.1552 11 -38.7210 12 -38.7210 13 -38.5686 14 -38.5686 15 -38.5686 16 -38.5686 17 -94.7697 18 -94.7697 19 -94.7697 20 -94.7697 21 -94.5649 22 -94.5649 23 -94.5649 24 -94.5649 25 -93.7432 26 -93.7432 27 -93.5345 28 -93.5345 29 -93.1399 30 -93.1398 31 -93.1399 32 -93.1398 33 -74.1499 34 -74.1499 35 -74.1499 36 -74.1499 37 -74.2764 38 -74.2764 39 -74.2764 40 -74.2764 41 -74.3545 42 -74.3545 43 -74.3545 44 -74.3545 45 -74.4181 46 -74.4181 47 -74.4181 48 -74.4181 49 -74.2596 50 -74.2596 51 -74.2596 52 -74.2596 53 -74.3342 54 -74.3342 55 -74.3342 56 -74.3342 57 -74.4283 58 -74.4283 59 -74.4283 60 -74.4283 61 -73.9892 62 -73.9892 63 -73.9892 64 -73.9892 65 -76.1064 66 -76.1064 67 -75.3725 68 -75.3725 69 -75.0234 70 -75.0235 71 -75.0234 72 -75.0235 73 -74.4934 74 -74.4935 75 -74.4934 76 -74.4935 77 -75.0056 78 -75.0056 79 -75.0056 80 -75.0056 81 -74.8578 82 -74.8578 83 -74.8578 84 -74.8578 85 -75.3019 86 -75.3019 87 -39.1790 88 -39.1790 89 -40.0584 90 -40.0584 91 -37.8586 92 -37.8586 93 -39.6249 94 -39.6249 95 -38.0983 96 -38.0983 97 -38.0983 98 -38.0983 99 -38.5657 100 -38.5657 101 -38.5657 102 -38.5657 103 -37.7432 104 -37.7432 105 -37.7432 106 -37.7432 107 -38.4237 108 -38.4234 109 -38.4237 110 -38.4234 111 -38.5407 112 -38.5408 113 -38.5407 114 -38.5408 115 -38.8591 116 -38.8592 117 -38.8591 118 -38.8592 119 -38.3221 120 -38.3222 121 -38.3221 122 -38.3222 123 -38.0450 124 -38.0446 125 -38.0450 126 -38.0446 127 -38.6650 128 -38.6650 129 -38.7570 130 -38.7570 E-fermi : -0.0880 XC(G=0): -8.7057 alpha+bet : -7.9855 Fermi energy: -0.0880337567 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -18.8260 2.00000 53 -18.8172 2.00000 54 -18.8105 2.00000 55 -18.7719 2.00000 56 -18.7707 2.00000 57 -18.7644 2.00000 58 -18.7488 2.00000 59 -18.7357 2.00000 60 -18.7048 2.00000 61 -18.6960 2.00000 62 -18.6672 2.00000 63 -13.3861 2.00000 64 -13.3850 2.00000 65 -13.1134 2.00000 66 -13.1130 2.00000 67 -12.9265 2.00000 68 -12.9238 2.00000 69 -12.7696 2.00000 70 -12.7691 2.00000 71 -11.3264 2.00000 72 -11.3259 2.00000 73 -11.2949 2.00000 74 -11.2917 2.00000 75 -11.2704 2.00000 76 -11.2704 2.00000 77 -11.0242 2.00000 78 -11.0212 2.00000 79 -11.0130 2.00000 80 -11.0083 2.00000 81 -11.0001 2.00000 82 -10.9972 2.00000 83 -10.9877 2.00000 84 -10.9831 2.00000 85 -10.9403 2.00000 86 -10.9398 2.00000 87 -10.9065 2.00000 88 -10.9036 2.00000 89 -10.8935 2.00000 90 -10.8934 2.00000 91 -10.8906 2.00000 92 -10.8840 2.00000 93 -10.8711 2.00000 94 -10.8710 2.00000 95 -9.3555 2.00000 96 -9.1550 2.00000 97 -9.1259 2.00000 98 -8.9493 2.00000 99 -8.9329 2.00000 100 -8.7600 2.00000 101 -8.6921 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2.00000 202 -2.5631 2.00000 203 -2.5171 2.00000 204 -2.4997 2.00000 205 -2.4475 2.00000 206 -2.4443 2.00000 207 -2.4273 2.00000 208 -2.3849 2.00000 209 -2.3629 2.00000 210 -2.3367 2.00000 211 -2.3256 2.00000 212 -2.2648 2.00000 213 -2.2302 2.00000 214 -2.2254 2.00000 215 -2.1936 2.00000 216 -2.1746 2.00000 217 -2.1611 2.00000 218 -2.0819 2.00000 219 -2.0793 2.00000 220 -2.0470 2.00000 221 -1.9694 2.00000 222 -1.9383 2.00000 223 -1.9382 2.00000 224 -1.7687 2.00000 225 -1.7331 2.00000 226 -1.7154 2.00000 227 -1.6667 2.00000 228 -1.6252 2.00000 229 -1.6099 2.00000 230 -1.5644 2.00000 231 -1.5349 2.00000 232 -1.5311 2.00000 233 -1.5295 2.00000 234 -1.4495 2.00000 235 -1.4301 2.00000 236 -1.3748 2.00000 237 -1.3702 2.00000 238 -1.3514 2.00000 239 -1.3449 2.00000 240 -1.3438 2.00000 241 -1.2758 2.00000 242 -1.2568 2.00000 243 -1.2273 2.00000 244 -1.2113 2.00000 245 -1.1351 2.00000 246 -1.0775 2.00000 247 -1.0704 2.00000 248 -1.0565 2.00000 249 -0.9899 2.00000 250 -0.9582 2.00000 251 -0.9301 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-0.003842 0.084598 17.93786 1.73593 3.35468 0.159457 -0.003842 -0.084598 8.20595 6.38845 3.31167 0.159457 0.003842 -0.084598 10.50063 6.38845 6.10083 -0.159457 0.003842 0.084598 18.75052 1.73309 6.69725 0.133135 -0.143483 0.121087 19.41987 1.73309 2.80127 -0.133135 -0.143483 -0.121087 9.68796 6.39129 2.75826 -0.133135 0.143483 -0.121087 9.01861 6.39129 6.65423 0.133135 0.143483 0.121087 3.63808 2.04188 3.07604 0.005538 0.052273 0.000660 15.06850 2.04188 6.33645 -0.005538 0.052273 -0.000660 24.80041 6.08250 6.37947 -0.005538 -0.052273 -0.000660 13.36998 6.08250 3.11905 0.005538 -0.052273 0.000660 22.17873 3.26376 2.81086 0.038737 -0.091215 -0.008245 15.99166 3.26376 6.68766 -0.038737 -0.091215 0.008245 6.25975 4.86062 6.64465 -0.038737 0.091215 0.008245 12.44682 4.86062 2.76785 0.038737 0.091215 -0.008245 12.88091 -0.00000 7.54645 0.067174 0.000000 0.005749 5.82567 -0.00000 1.86605 -0.067174 0.000000 -0.005749 11.96515 -0.00000 8.87219 0.123980 0.000000 0.045390 6.74142 -0.00000 0.54031 -0.123980 0.000000 -0.045390 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3591355291 eV energy without entropy= -676.3591355291 energy(sigma->0) = -676.35913553 d Force = 0.3027656E-01[ 0.243E-01, 0.363E-01] d Energy = 0.3383248E-01-0.356E-02 d Force = 0.5117958E+01[ 0.510E+01, 0.513E+01] d Ewald = 0.8586372E+01-0.347E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.033832 1 .order -0.034054 -0.039974 -0.028134 (g-gl).g = 0.155E+00 g.g = 0.208E+00 gl.gl = 0.953E+00 g(Force) = 0.189E+00 g(Stress)= 0.187E-01 ortho = 0.366E-01 gamma = 0.16228 trial = 0.18698 opt step = 0.63130 (harmonic = 0.63130) maximal distance =0.01296688 next E = -676.392785 (d E = -0.06748) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2720084E-01 (-0.7861970E+00) number of electron 560.0000075 magnetization augmentation part 35.0229689 magnetization free energy = -0.676386868415E+03 energy without entropy= -0.676386868415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.4750862E-02 (-0.2050349E-01) number of electron 560.0000076 magnetization augmentation part 35.0695760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1157 1.1157 free energy = -0.676391619276E+03 energy without entropy= -0.676391619276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3235114E-02 (-0.1081634E-02) number of electron 560.0000076 magnetization augmentation part 35.0763322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3649 1.2299 1.5000 free energy = -0.676388384163E+03 energy without entropy= -0.676388384163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.7277468E-03 (-0.2641216E-03) number of electron 560.0000076 magnetization augmentation part 35.0763322 magnetization free energy = -0.676387656416E+03 energy without entropy= -0.676387656416E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0466 2 -35.0466 3 -34.7242 4 -34.7242 5 -34.6063 6 -34.6063 7 -34.6063 8 -34.6063 9 -38.9603 10 -39.2229 11 -38.7008 12 -38.7008 13 -38.5518 14 -38.5518 15 -38.5518 16 -38.5518 17 -94.7656 18 -94.7656 19 -94.7656 20 -94.7656 21 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2.00000 227 -1.6496 2.00000 228 -1.6082 2.00000 229 -1.5971 2.00000 230 -1.5530 2.00000 231 -1.5235 2.00000 232 -1.5183 2.00000 233 -1.5182 2.00000 234 -1.4366 2.00000 235 -1.4245 2.00000 236 -1.3600 2.00000 237 -1.3562 2.00000 238 -1.3383 2.00000 239 -1.3366 2.00000 240 -1.3355 2.00000 241 -1.2747 2.00000 242 -1.2482 2.00000 243 -1.2258 2.00000 244 -1.2233 2.00000 245 -1.1297 2.00000 246 -1.0704 2.00000 247 -1.0648 2.00000 248 -1.0499 2.00000 249 -0.9868 2.00000 250 -0.9484 2.00000 251 -0.9277 2.00000 252 -0.9129 2.00000 253 -0.9070 2.00000 254 -0.8737 2.00000 255 -0.8663 2.00000 256 -0.8431 2.00000 257 -0.8381 2.00000 258 -0.8233 2.00000 259 -0.7988 2.00000 260 -0.7748 2.00000 261 -0.7723 2.00000 262 -0.7635 2.00000 263 -0.7346 2.00000 264 -0.7170 2.00000 265 -0.7065 2.00000 266 -0.6453 2.00000 267 -0.6397 2.00000 268 -0.6250 2.00000 269 -0.6120 2.00000 270 -0.5922 2.00000 271 -0.5864 2.00000 272 -0.5837 2.00000 273 -0.5354 2.00000 274 -0.5351 2.00000 275 -0.4815 2.00000 276 -0.4531 2.00000 277 -0.4376 2.00000 278 -0.4290 2.00000 279 -0.3544 2.00000 280 -0.3364 2.00000 281 4.5792 0.00000 282 5.3828 0.00000 283 5.9004 0.00000 284 6.1893 0.00000 285 6.2576 0.00000 286 6.6709 0.00000 287 6.6733 0.00000 288 6.6951 0.00000 289 6.7612 0.00000 290 6.7713 0.00000 291 7.1967 0.00000 292 7.2134 0.00000 293 7.2533 0.00000 294 7.3136 0.00000 295 7.4065 0.00000 296 7.5070 0.00000 297 7.5817 0.00000 298 7.5852 0.00000 299 7.7203 0.00000 300 7.7239 0.00000 301 7.7880 0.00000 302 7.8477 0.00000 303 7.8699 0.00000 304 7.9371 0.00000 305 7.9585 0.00000 306 7.9622 0.00000 307 8.0313 0.00000 308 8.0638 0.00000 309 8.0956 0.00000 310 8.1060 0.00000 311 8.1585 0.00000 312 8.1729 0.00000 313 8.1887 0.00000 314 8.2366 0.00000 315 8.3333 0.00000 316 8.3601 0.00000 317 8.4072 0.00000 318 8.4237 0.00000 319 8.4241 0.00000 320 8.4270 0.00000 321 8.4312 0.00000 322 8.4376 0.00000 323 8.5261 0.00000 324 8.5838 0.00000 325 8.6098 0.00000 326 8.6215 0.00000 327 8.6659 0.00000 328 8.6835 0.00000 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0.120E+02, 0.121E+02] d Ewald = 0.2031970E+02-0.828E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.2327960E-01 (-0.9055329E-01) number of electron 560.0000073 magnetization augmentation part 35.0483611 magnetization free energy = -0.676411663766E+03 energy without entropy= -0.676411663766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2204953E-03 (-0.2297925E-02) number of electron 560.0000073 magnetization augmentation part 35.0684069 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0997 1.0997 free energy = -0.676411443270E+03 energy without entropy= -0.676411443270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3948972E-03 (-0.1193820E-03) number of electron 560.0000073 magnetization augmentation part 35.0684069 magnetization free energy = -0.676411048373E+03 energy without entropy= -0.676411048373E+03 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6.14031 -0.122819 0.040601 0.049677 17.91099 1.73483 3.34873 0.122819 0.040601 -0.049677 8.19603 6.39421 3.30601 0.122819 -0.040601 -0.049677 10.47772 6.39421 6.09759 -0.122819 -0.040601 0.049677 18.72149 1.73837 6.70318 0.140913 -0.067314 0.061890 19.38217 1.73837 2.78586 -0.140913 -0.067314 -0.061890 9.66722 6.39067 2.74313 -0.140913 0.067314 -0.061890 9.00654 6.39067 6.66046 0.140913 0.067314 0.061890 3.63173 2.04453 3.07407 0.029192 0.035356 0.012725 15.04203 2.04453 6.32952 -0.029192 0.035356 -0.012725 24.75698 6.08451 6.37225 -0.029192 -0.035356 -0.012725 13.34668 6.08451 3.11679 0.029192 -0.035356 0.012725 22.13894 3.25984 2.80625 0.014112 -0.057168 -0.025593 15.96473 3.25984 6.68279 -0.014112 -0.057168 0.025593 6.24977 4.86921 6.64006 -0.014112 0.057168 0.025593 12.42398 4.86921 2.76353 0.014112 0.057168 -0.025593 12.86209 -0.00000 7.53686 0.129426 -0.000000 0.026830 5.81166 -0.00000 1.86674 -0.129426 -0.000000 -0.026830 11.94804 -0.00000 8.86590 0.161702 -0.000000 0.144509 6.72571 -0.00000 0.53769 -0.161702 -0.000000 -0.144509 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4110483730 eV energy without entropy= -676.4110483730 energy(sigma->0) = -676.41104837 d Force = 0.2067694E-01[ 0.190E-01, 0.223E-01] d Energy = 0.2339196E-01-0.272E-02 d Force = 0.3294835E+01[ 0.329E+01, 0.330E+01] d Ewald = 0.6929802E+01-0.363E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023392 1 .order -0.023840 -0.025925 -0.021755 (g-gl).g = 0.304E+00 g.g = 0.281E+00 gl.gl = 0.208E+00 g(Force) = 0.269E+00 g(Stress)= 0.116E-01 ortho =-0.159E-01 gamma = 1.46030 trial = 0.10062 opt step = 0.40247 (harmonic = 0.62550) maximal distance =0.01836374 next E = -676.468239 (d E = -0.08058) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4790213E-01 (-0.8152692E+00) number of electron 560.0000069 magnetization augmentation part 35.0137486 magnetization free energy = -0.676459345397E+03 energy without entropy= -0.676459345397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.2011431E-02 (-0.2044971E-01) number of electron 560.0000069 magnetization augmentation part 35.0748101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0976 1.0976 free energy = -0.676457333966E+03 energy without entropy= -0.676457333966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3676111E-02 (-0.1221373E-02) number of electron 560.0000069 magnetization augmentation part 35.0885669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3004 1.2014 1.3994 free energy = -0.676453657855E+03 energy without entropy= -0.676453657855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.6905432E-03 (-0.2748656E-03) number of electron 560.0000069 magnetization augmentation part 35.0885669 magnetization free energy = -0.676452967312E+03 energy without entropy= -0.676452967312E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0229 2 -35.0229 3 -34.7061 4 -34.7061 5 -34.5807 6 -34.5807 7 -34.5807 8 -34.5807 9 -38.9380 10 -39.1999 11 -38.6616 12 -38.6616 13 -38.5330 14 -38.5330 15 -38.5330 16 -38.5330 17 -94.7515 18 -94.7514 19 -94.7515 20 -94.7514 21 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-0.012805 0.028375 22.09963 3.25659 2.80144 0.002699 -0.027554 -0.026055 15.93722 3.25659 6.67823 -0.002699 -0.027554 0.026055 6.23916 4.87698 6.63610 -0.002699 0.027554 0.026055 12.40157 4.87698 2.75930 0.002699 0.027554 -0.026055 12.84344 -0.00000 7.52879 0.154935 -0.000000 0.038048 5.79729 -0.00000 1.86661 -0.154935 -0.000000 -0.038048 11.93140 -0.00000 8.86158 0.180441 -0.000000 0.130459 6.70934 -0.00000 0.53382 -0.180441 -0.000000 -0.130459 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4529673123 eV energy without entropy= -676.4529673123 energy(sigma->0) = -676.45296731 d Force = 0.4050721E-01[ 0.239E-01, 0.571E-01] d Energy = 0.4191894E-01-0.141E-02 d Force = 0.9861257E+01[ 0.984E+01, 0.988E+01] d Ewald = 0.2078264E+02-0.109E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.5872430E-02 (-0.1987109E+00) number of electron 560.0000072 magnetization augmentation part 35.0479947 magnetization free energy = -0.676459530286E+03 energy without entropy= -0.676459530286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.5346779E-03 (-0.4957018E-02) number of electron 560.0000072 magnetization augmentation part 35.0770741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1237 1.1237 free energy = -0.676458995608E+03 energy without entropy= -0.676458995608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.8699754E-03 (-0.3006821E-03) number of electron 560.0000072 magnetization augmentation part 35.0770741 magnetization free energy = -0.676458125632E+03 energy without entropy= -0.676458125632E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0109 2 -35.0109 3 -34.6954 4 -34.6954 5 -34.5707 6 -34.5707 7 -34.5707 8 -34.5707 9 -38.9296 10 -39.1839 11 -38.6478 12 -38.6478 13 -38.5267 14 -38.5267 15 -38.5267 16 -38.5267 17 -94.7427 18 -94.7427 19 -94.7427 20 -94.7427 21 -94.5801 22 -94.5801 23 -94.5801 24 -94.5801 25 -93.6959 26 -93.6959 27 -93.4747 28 -93.4747 29 -93.1109 30 -93.1109 31 -93.1109 32 -93.1109 33 -74.1785 34 -74.1785 35 -74.1785 36 -74.1785 37 -74.2937 38 -74.2937 39 -74.2937 40 -74.2937 41 -74.3276 42 -74.3277 43 -74.3276 44 -74.3277 45 -74.4186 46 -74.4186 47 -74.4186 48 -74.4186 49 -74.3429 50 -74.3429 51 -74.3429 52 -74.3429 53 -74.3257 54 -74.3257 55 -74.3257 56 -74.3257 57 -74.3511 58 -74.3511 59 -74.3511 60 -74.3511 61 -73.9415 62 -73.9415 63 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----------------------------------------------------------------------------------- 13.11437 -0.00000 3.96362 0.036174 -0.000000 0.034374 5.51005 -0.00000 5.42773 -0.036174 -0.000000 -0.034374 3.04770 -0.00000 8.73695 0.049857 -0.000000 -0.040731 15.57672 -0.00000 0.65440 -0.049857 -0.000000 0.040731 22.49792 4.98571 7.98873 0.009838 0.045396 0.022370 15.50592 4.98571 1.48631 -0.009838 0.045396 -0.022370 5.81621 3.15010 1.44446 -0.009838 -0.045396 -0.022370 12.80821 3.15010 7.94689 0.009838 -0.045396 0.022370 9.31221 -0.00000 4.69567 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.46736 4.06790 4.67475 -0.000000 -0.000000 -0.000000 14.15706 4.06790 4.71660 -0.000000 -0.000000 -0.000000 19.18056 4.05339 2.38212 -0.012139 -0.008998 0.018177 18.82327 4.05339 7.09292 0.012139 -0.008998 -0.018177 9.13357 4.08242 7.05107 0.012139 0.008998 -0.018177 9.49085 4.08242 2.34028 -0.012139 0.008998 0.018177 20.89095 5.41391 4.90562 0.138565 0.061223 0.058548 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6.70125 -0.00000 0.53191 -0.189695 -0.000000 -0.123270 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4581256322 eV energy without entropy= -676.4581256322 energy(sigma->0) = -676.45812563 d Force = 0.7989948E-02[ 0.415E-02, 0.118E-01] d Energy = 0.5158320E-02 0.283E-02 d Force = 0.4856083E+01[ 0.485E+01, 0.486E+01] d Ewald = 0.1026318E+02-0.541E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.2205918E-01 (-0.1106448E+00) number of electron 560.0000086 magnetization augmentation part 35.0706286 magnetization free energy = -0.676481054788E+03 energy without entropy= -0.676481054788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1903565E-02 (-0.2831073E-02) number of electron 560.0000086 magnetization augmentation part 35.0693593 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1247 1.1247 free energy = -0.676482958352E+03 energy without entropy= -0.676482958352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.3723290E-03 (-0.1038675E-03) number of electron 560.0000086 magnetization augmentation part 35.0693593 magnetization free energy = -0.676482586023E+03 energy without entropy= -0.676482586023E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0156 2 -35.0156 3 -34.6992 4 -34.6992 5 -34.5790 6 -34.5790 7 -34.5790 8 -34.5790 9 -38.9256 10 -39.1676 11 -38.6438 12 -38.6437 13 -38.5293 14 -38.5293 15 -38.5293 16 -38.5293 17 -94.7482 18 -94.7482 19 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-0.038305 2.15000 -0.00000 5.75535 -0.043959 -0.000000 -0.048454 16.47326 -0.00000 3.63436 0.043959 -0.000000 0.048454 22.71738 6.39602 1.35645 0.020950 0.016715 0.028125 15.28447 6.39602 8.11614 -0.020950 0.016715 -0.028125 5.59518 1.74079 8.07470 -0.020950 -0.016715 -0.028125 13.02808 1.74079 1.31501 0.020950 -0.016715 0.028125 20.11816 3.77944 8.62875 -0.062347 -0.142267 0.094709 17.88369 3.77944 0.84385 0.062347 -0.142267 -0.094709 8.19439 4.35737 0.80241 0.062347 0.142267 -0.094709 10.42887 4.35737 8.58731 -0.062347 0.142267 0.094709 20.48454 4.37492 3.95131 -0.048221 0.098976 0.045085 17.51731 4.37492 5.52129 0.048221 0.098976 -0.045085 7.82801 3.76189 5.47984 0.048221 -0.098976 -0.045085 10.79525 3.76189 3.90987 -0.048221 -0.098976 0.045085 20.35728 5.13324 6.25648 -0.138837 0.045981 0.017634 17.64457 5.13324 3.21611 0.138837 0.045981 -0.017634 7.95527 3.00357 3.17467 0.138837 -0.045981 -0.017634 10.66798 3.00357 6.21504 -0.138837 -0.045981 0.017634 20.45505 6.76603 4.45805 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5.46067 0.22213 0.050135 0.041709 -0.019396 0.66167 -0.00000 2.09739 -0.006664 -0.000000 0.083408 17.96158 -0.00000 7.29233 0.006664 -0.000000 -0.083408 9.63428 -0.00000 6.81309 -0.289984 -0.000000 -0.092030 8.98898 -0.00000 2.57662 0.289984 -0.000000 0.092030 3.60193 2.81467 6.12385 -0.006886 -0.009205 0.007928 15.02132 2.81467 3.26587 0.006886 -0.009205 -0.007928 24.71062 5.32214 3.30731 0.006886 0.009205 -0.007928 13.29123 5.32214 6.16529 -0.006886 0.009205 0.007928 19.76945 5.77859 1.49032 -0.088542 0.093547 0.058295 18.23240 5.77859 7.98227 0.088542 0.093547 -0.058295 8.54310 2.35822 7.94083 0.088542 -0.093547 -0.058295 10.08015 2.35822 1.44888 -0.088542 -0.093547 0.058295 19.30904 2.27535 6.18111 -0.082605 -0.067712 0.077062 18.69281 2.27535 3.29148 0.082605 -0.067712 -0.077062 9.00351 5.86146 3.25004 0.082605 0.067712 -0.077062 9.61974 5.86146 6.13967 -0.082605 0.067712 0.077062 3.55084 3.03037 3.17153 -0.033423 -0.016822 0.053771 15.07241 3.03037 6.21819 0.033423 -0.016822 -0.053771 24.76171 5.10643 6.25963 0.033423 0.016822 -0.053771 13.24014 5.10643 3.21297 -0.033423 0.016822 0.053771 11.90931 -0.00000 7.87755 -0.031744 -0.000000 0.005703 6.71394 -0.00000 1.51216 0.031744 -0.000000 -0.005703 1.63724 -0.00000 2.28958 -0.034887 -0.000000 0.035695 16.98601 -0.00000 7.10013 0.034887 -0.000000 -0.035695 0.19534 -0.00000 2.95439 0.160996 -0.000000 0.117097 18.42791 -0.00000 6.43533 -0.160996 -0.000000 -0.117097 10.57083 -0.00000 7.21726 0.160663 -0.000000 -0.031711 8.05243 -0.00000 2.17246 -0.160663 -0.000000 0.031711 9.02204 -0.00000 7.56860 -0.068040 -0.000000 0.041580 9.60121 -0.00000 1.82111 0.068040 -0.000000 -0.041580 4.26357 2.46731 6.79317 0.054944 0.040372 0.066313 14.35968 2.46731 2.59654 -0.054944 0.040372 -0.066313 24.04898 5.66950 2.63798 -0.054944 -0.040372 -0.066313 13.95287 5.66950 6.83461 0.054944 -0.040372 0.066313 3.06851 2.02440 5.87513 -0.089557 -0.021495 -0.051340 15.55475 2.02440 3.51459 0.089557 -0.021495 0.051340 25.24405 6.11240 3.55603 0.089557 0.021495 0.051340 12.75780 6.11240 5.91657 -0.089557 0.021495 -0.051340 20.74308 5.97453 1.42906 0.014507 -0.026312 0.047923 17.25877 5.97453 8.04354 -0.014507 -0.026312 -0.047923 7.56947 2.16228 8.00210 -0.014507 0.026312 -0.047923 11.05378 2.16228 1.38762 0.014507 0.026312 0.047923 19.38335 6.41541 2.12538 0.068917 0.089148 0.117392 18.61850 6.41541 7.34721 -0.068917 0.089148 -0.117392 8.92920 1.72140 7.30577 -0.068917 -0.089148 -0.117392 9.69405 1.72140 2.08394 0.068917 -0.089148 0.117392 20.13032 1.73493 6.13449 -0.000889 0.047215 0.002262 17.87153 1.73493 3.33811 0.000889 0.047215 -0.002262 8.18223 6.40188 3.29667 0.000889 -0.047215 -0.002262 10.44103 6.40188 6.09305 -0.000889 -0.047215 0.002262 18.67934 1.74352 6.70995 0.005079 -0.094864 0.115738 19.32251 1.74352 2.76265 -0.005079 -0.094864 -0.115738 9.63321 6.39328 2.72120 -0.005079 0.094864 -0.115738 8.99004 6.39328 6.66851 0.005079 0.094864 0.115738 3.62280 2.04914 3.07141 0.065401 -0.006540 0.039338 15.00045 2.04914 6.31830 -0.065401 -0.006540 -0.039338 24.68975 6.08767 6.35974 -0.065401 0.006540 -0.039338 13.31210 6.08767 3.11285 0.065401 0.006540 0.039338 22.07904 3.25434 2.79739 0.016546 -0.015320 -0.008979 15.92281 3.25434 6.67520 -0.016546 -0.015320 0.008979 6.23352 4.88246 6.63376 -0.016546 0.015320 0.008979 12.38974 4.88246 2.75595 0.016546 0.015320 -0.008979 12.83569 -0.00000 7.52368 0.090964 -0.000000 0.056147 5.78757 -0.00000 1.86603 -0.090964 -0.000000 -0.056147 11.92490 -0.00000 8.85983 0.172858 -0.000000 0.064138 6.69835 -0.00000 0.52989 -0.172858 -0.000000 -0.064138 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4825860234 eV energy without entropy= -676.4825860234 energy(sigma->0) = -676.48258602 d Force = 0.2494332E-01[ 0.196E-01, 0.302E-01] d Energy = 0.2446039E-01 0.483E-03 d Force = 0.2507613E+01[ 0.248E+01, 0.253E+01] d Ewald = 0.2487229E+01 0.204E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024460 1 .order -0.024745 -0.030101 -0.019390 (g-gl).g = 0.811E-01 g.g = 0.156E+00 gl.gl = 0.281E+00 g(Force) = 0.150E+00 g(Stress)= 0.595E-02 ortho = 0.450E-02 gamma = 0.28879 trial = 0.19082 opt step = 0.53625 (harmonic = 0.53625) maximal distance =0.01090385 next E = -676.500421 (d E = -0.04230) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1139860E-01 (-0.3600922E+00) number of electron 560.0000118 magnetization augmentation part 35.0530491 magnetization free energy = -0.676494356957E+03 energy without entropy= -0.676494356957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.6100238E-02 (-0.9042014E-02) number of electron 560.0000117 magnetization augmentation part 35.0540649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1248 1.1248 free energy = -0.676500457194E+03 energy without entropy= -0.676500457194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1149998E-02 (-0.3472374E-03) number of electron 560.0000118 magnetization augmentation part 35.0557519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4575 1.0836 1.8313 free energy = -0.676499307197E+03 energy without entropy= -0.676499307197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2924867E-03 (-0.1279137E-03) number of electron 560.0000118 magnetization augmentation part 35.0557519 magnetization free energy = -0.676499014710E+03 energy without entropy= -0.676499014710E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0219 2 -35.0219 3 -34.6971 4 -34.6971 5 -34.5931 6 -34.5930 7 -34.5931 8 -34.5930 9 -38.9072 10 -39.1132 11 -38.6411 12 -38.6411 13 -38.5294 14 -38.5294 15 -38.5294 16 -38.5294 17 -94.7534 18 -94.7534 19 -94.7534 20 -94.7534 21 -94.5697 22 -94.5698 23 -94.5697 24 -94.5698 25 -93.7094 26 -93.7094 27 -93.4755 28 -93.4755 29 -93.1381 30 -93.1381 31 -93.1381 32 -93.1381 33 -74.1907 34 -74.1907 35 -74.1907 36 -74.1907 37 -74.2783 38 -74.2783 39 -74.2783 40 -74.2783 41 -74.3302 42 -74.3302 43 -74.3302 44 -74.3302 45 -74.4050 46 -74.4050 47 -74.4050 48 -74.4050 49 -74.2406 50 -74.2406 51 -74.2406 52 -74.2406 53 -74.3472 54 -74.3472 55 -74.3472 56 -74.3472 57 -74.3850 58 -74.3850 59 -74.3850 60 -74.3850 61 -73.9739 62 -73.9739 63 -73.9739 64 -73.9739 65 -75.9412 66 -75.9412 67 -75.3645 68 -75.3645 69 -75.0030 70 -75.0031 71 -75.0030 72 -75.0031 73 -74.5447 74 -74.5448 75 -74.5447 76 -74.5448 77 -74.8803 78 -74.8803 79 -74.8803 80 -74.8803 81 -74.8105 82 -74.8105 83 -74.8105 84 -74.8105 85 -75.2161 86 -75.2161 87 -38.9852 88 -38.9852 89 -39.8746 90 -39.8746 91 -37.8285 92 -37.8285 93 -39.5638 94 -39.5638 95 -38.1003 96 -38.1002 97 -38.1003 98 -38.1002 99 -38.5188 100 -38.5190 101 -38.5188 102 -38.5190 103 -37.7693 104 -37.7695 105 -37.7693 106 -37.7695 107 -38.4174 108 -38.4173 109 -38.4174 110 -38.4173 111 -38.4330 112 -38.4335 113 -38.4330 114 -38.4335 115 -38.7344 116 -38.7346 117 -38.7344 118 -38.7346 119 -38.3061 120 -38.3062 121 -38.3061 122 -38.3062 123 -37.9889 124 -37.9884 125 -37.9889 126 -37.9884 127 -38.5498 128 -38.5498 129 -38.6657 130 -38.6657 E-fermi : -0.0713 XC(G=0): -8.7293 alpha+bet : -8.0255 Fermi energy: -0.0712699674 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7558 2.00000 2 -27.7558 2.00000 3 -27.4504 2.00000 4 -27.4503 2.00000 5 -27.3432 2.00000 6 -27.3431 2.00000 7 -27.3343 2.00000 8 -27.3343 2.00000 9 -23.2645 2.00000 10 -23.2533 2.00000 11 -23.2006 2.00000 12 -23.1974 2.00000 13 -23.0597 2.00000 14 -23.0532 2.00000 15 -23.0074 2.00000 16 -23.0011 2.00000 17 -20.6120 2.00000 18 -20.5998 2.00000 19 -20.2400 2.00000 20 -20.2247 2.00000 21 -19.6726 2.00000 22 -19.6680 2.00000 23 -19.6651 2.00000 24 -19.6227 2.00000 25 -19.6191 2.00000 26 -19.6175 2.00000 27 -19.5936 2.00000 28 -19.5871 2.00000 29 -19.5758 2.00000 30 -19.5546 2.00000 31 -19.4775 2.00000 32 -19.4688 2.00000 33 -19.4340 2.00000 34 -19.4240 2.00000 35 -19.3046 2.00000 36 -19.2746 2.00000 37 -19.2026 2.00000 38 -19.1653 2.00000 39 -19.0656 2.00000 40 -19.0332 2.00000 41 -19.0127 2.00000 42 -19.0038 2.00000 43 -18.9947 2.00000 44 -18.9605 2.00000 45 -18.9548 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2.00000 146 -5.8370 2.00000 147 -5.6810 2.00000 148 -5.6132 2.00000 149 -5.5447 2.00000 150 -5.5354 2.00000 151 -5.3067 2.00000 152 -5.2425 2.00000 153 -5.1747 2.00000 154 -5.1565 2.00000 155 -4.8493 2.00000 156 -4.8060 2.00000 157 -4.7817 2.00000 158 -4.5598 2.00000 159 -4.5457 2.00000 160 -4.4858 2.00000 161 -4.4816 2.00000 162 -4.3368 2.00000 163 -4.3309 2.00000 164 -4.2637 2.00000 165 -4.1331 2.00000 166 -4.0954 2.00000 167 -4.0107 2.00000 168 -3.8692 2.00000 169 -3.7828 2.00000 170 -3.6446 2.00000 171 -3.5363 2.00000 172 -3.5091 2.00000 173 -3.3895 2.00000 174 -3.3815 2.00000 175 -3.3793 2.00000 176 -3.3280 2.00000 177 -3.3220 2.00000 178 -3.2563 2.00000 179 -3.2339 2.00000 180 -3.1905 2.00000 181 -3.1728 2.00000 182 -3.1492 2.00000 183 -3.1224 2.00000 184 -3.1131 2.00000 185 -3.0960 2.00000 186 -3.0637 2.00000 187 -3.0429 2.00000 188 -2.9991 2.00000 189 -2.9963 2.00000 190 -2.9319 2.00000 191 -2.8666 2.00000 192 -2.8651 2.00000 193 -2.8643 2.00000 194 -2.8579 2.00000 195 -2.7787 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0.000000 -0.037101 6.69310 -0.00000 0.52623 -0.139735 0.000000 0.037101 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.4990147100 eV energy without entropy= -676.4990147100 energy(sigma->0) = -676.49901471 d Force = 0.1736680E-01[-0.814E-03, 0.355E-01] d Energy = 0.1642869E-01 0.938E-03 d Force = 0.4409021E+01[ 0.433E+01, 0.449E+01] d Ewald = 0.4370639E+01 0.384E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) :-0.1982512E-01 (-0.1387079E+00) number of electron 560.0000156 magnetization augmentation part 35.0551623 magnetization free energy = -0.676519132320E+03 energy without entropy= -0.676519132320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2601302E-02 (-0.3449228E-02) number of electron 560.0000156 magnetization augmentation part 35.0527933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1026 1.1026 free energy = -0.676521733622E+03 energy without entropy= -0.676521733622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.3363285E-03 (-0.1013585E-03) number of electron 560.0000156 magnetization augmentation part 35.0527933 magnetization free energy = -0.676521397293E+03 energy without entropy= -0.676521397293E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0252 2 -35.0252 3 -34.7016 4 -34.7016 5 -34.5980 6 -34.5979 7 -34.5980 8 -34.5979 9 -38.9085 10 -39.1253 11 -38.6409 12 -38.6409 13 -38.5277 14 -38.5277 15 -38.5277 16 -38.5277 17 -94.7525 18 -94.7525 19 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0.00000 328 8.6984 0.00000 329 8.7547 0.00000 330 8.8031 0.00000 331 8.8135 0.00000 332 8.8242 0.00000 333 8.9173 0.00000 334 8.9451 0.00000 335 8.9680 0.00000 336 9.0415 0.00000 337 9.0783 0.00000 338 9.0972 0.00000 339 9.1067 0.00000 340 9.1096 0.00000 341 9.1173 0.00000 342 9.1733 0.00000 343 9.1856 0.00000 344 9.2012 0.00000 345 9.2684 0.00000 346 9.2799 0.00000 347 9.3006 0.00000 348 9.3693 0.00000 349 9.3906 0.00000 350 9.4130 0.00000 351 9.4246 0.00000 352 9.4531 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.7592 2.00000 2 -27.7592 2.00000 3 -27.4546 2.00000 4 -27.4546 2.00000 5 -27.3478 2.00000 6 -27.3478 2.00000 7 -27.3390 2.00000 8 -27.3390 2.00000 9 -23.2613 2.00000 10 -23.2523 2.00000 11 -23.1993 2.00000 12 -23.1939 2.00000 13 -23.0664 2.00000 14 -23.0581 2.00000 15 -23.0118 2.00000 16 -23.0071 2.00000 17 -20.6125 2.00000 18 -20.6006 2.00000 19 -20.2302 2.00000 20 -20.2152 2.00000 21 -19.6736 2.00000 22 -19.6687 2.00000 23 -19.6530 2.00000 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14.99747 2.05013 6.31220 -0.065788 -0.023105 -0.043819 24.68722 6.08820 6.35157 -0.065788 0.023105 -0.043819 13.31442 6.08820 3.11109 0.065788 0.023105 0.043819 22.07957 3.25194 2.79097 0.029458 -0.014496 0.012602 15.92206 3.25194 6.67168 -0.029458 -0.014496 -0.012602 6.23231 4.88639 6.63232 -0.029458 0.014496 -0.012602 12.38982 4.88639 2.75161 0.029458 0.014496 0.012602 12.84056 -0.00000 7.52046 -0.081060 -0.000000 0.076138 5.78157 -0.00000 1.86347 0.081060 -0.000000 -0.076138 11.93189 -0.00000 8.85984 0.120852 -0.000000 -0.056369 6.69024 -0.00000 0.52408 -0.120852 -0.000000 0.056369 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5213972932 eV energy without entropy= -676.5213972932 energy(sigma->0) = -676.52139729 d Force = 0.2179821E-01[ 0.189E-01, 0.247E-01] d Energy = 0.2238258E-01-0.584E-03 d Force = 0.7409778E+00[ 0.712E+00, 0.770E+00] d Ewald = 0.5129159E+00 0.228E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022383 1 .order -0.022457 -0.025475 -0.019439 (g-gl).g = 0.144E+00 g.g = 0.140E+00 gl.gl = 0.156E+00 g(Force) = 0.134E+00 g(Stress)= 0.549E-02 ortho =-0.399E-02 gamma = 0.92256 trial = 0.18751 opt step = 0.75002 (harmonic = 0.79144) maximal distance =0.01710927 next E = -676.552777 (d E = -0.05376) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5634843E-02 (-0.1240767E+01) number of electron 560.0000268 magnetization augmentation part 35.0568412 magnetization free energy = -0.676527368465E+03 energy without entropy= -0.676527368465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2240995E-01 (-0.3014511E-01) number of electron 560.0000268 magnetization augmentation part 35.0510120 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1220 1.1220 free energy = -0.676549778413E+03 energy without entropy= -0.676549778413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3090494E-02 (-0.1065131E-02) number of electron 560.0000268 magnetization augmentation part 35.0542014 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 1.0815 1.6956 free energy = -0.676546687919E+03 energy without entropy= -0.676546687919E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5096267E-03 (-0.4361847E-03) number of electron 560.0000268 magnetization augmentation part 35.0542014 magnetization free energy = -0.676546178293E+03 energy without entropy= -0.676546178293E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0268 2 -35.0268 3 -34.7224 4 -34.7224 5 -34.6016 6 -34.6016 7 -34.6016 8 -34.6016 9 -38.9201 10 -39.2288 11 -38.6308 12 -38.6307 13 -38.5244 14 -38.5244 15 -38.5244 16 -38.5244 17 -94.7528 18 -94.7528 19 -94.7528 20 -94.7528 21 -94.5704 22 -94.5704 23 -94.5704 24 -94.5704 25 -93.7229 26 -93.7229 27 -93.4584 28 -93.4584 29 -93.1466 30 -93.1465 31 -93.1466 32 -93.1465 33 -74.1555 34 -74.1555 35 -74.1555 36 -74.1555 37 -74.2712 38 -74.2712 39 -74.2712 40 -74.2712 41 -74.3253 42 -74.3253 43 -74.3253 44 -74.3253 45 -74.4119 46 -74.4119 47 -74.4119 48 -74.4119 49 -74.3455 50 -74.3455 51 -74.3455 52 -74.3455 53 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0.308E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.12248 -0.00000 3.95757 0.027217 0.000000 0.026393 5.50262 -0.00000 5.41788 -0.027217 0.000000 -0.026393 3.04849 -0.00000 8.72483 0.001196 0.000000 -0.041163 15.57661 -0.00000 0.65062 -0.001196 0.000000 0.041163 22.50089 4.99238 7.97362 -0.011177 0.016312 0.021615 15.51084 4.99238 1.47246 0.011177 0.016312 -0.021615 5.81753 3.14509 1.43714 0.011177 -0.016312 -0.021615 12.80757 3.14509 7.93830 -0.011177 -0.016312 0.021615 9.31255 -0.00000 4.68772 0.000000 0.000000 -0.000000 0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.46589 4.06874 4.67006 0.000000 0.000000 -0.000000 14.15921 4.06874 4.70538 0.000000 0.000000 -0.000000 19.18569 4.06103 2.36597 -0.029780 -0.090633 0.039357 18.82604 4.06103 7.08010 0.029780 -0.090633 -0.039357 9.13272 4.07644 7.04478 0.029780 0.090633 -0.039357 9.49238 4.07644 2.33066 -0.029780 0.090633 0.039357 20.90096 5.42101 4.89175 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-0.108805 6.68164 -0.00000 0.51765 -0.063296 0.000000 0.108805 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5461782925 eV energy without entropy= -676.5461782925 energy(sigma->0) = -676.54617829 d Force = 0.2346275E-01[-0.968E-02, 0.566E-01] d Energy = 0.2478100E-01-0.132E-02 d Force = 0.1882321E+01[ 0.162E+01, 0.214E+01] d Ewald = 0.1188030E+01 0.694E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.1622050E-01 (-0.1049326E+00) number of electron 560.0000286 magnetization augmentation part 35.0596895 magnetization free energy = -0.676562908417E+03 energy without entropy= -0.676562908417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1687910E-02 (-0.2327249E-02) number of electron 560.0000286 magnetization augmentation part 35.0574180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9601 0.9601 free energy = -0.676564596327E+03 energy without entropy= -0.676564596327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1619307E-03 (-0.5450557E-04) number of electron 560.0000286 magnetization augmentation part 35.0574180 magnetization free energy = -0.676564434396E+03 energy without entropy= -0.676564434396E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0267 2 -35.0267 3 -34.7286 4 -34.7286 5 -34.6060 6 -34.6060 7 -34.6060 8 -34.6060 9 -38.9232 10 -39.2411 11 -38.6313 12 -38.6312 13 -38.5242 14 -38.5242 15 -38.5242 16 -38.5242 17 -94.7518 18 -94.7518 19 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2.05016 6.29977 -0.052563 -0.019739 -0.042722 24.68752 6.08788 6.33364 -0.052563 0.019739 -0.042722 13.32235 6.08788 3.10670 0.052563 0.019739 0.042722 22.08698 3.24750 2.77713 -0.041771 -0.000502 -0.013499 15.92289 3.24750 6.66321 0.041771 -0.000502 0.013499 6.22970 4.89054 6.62933 0.041771 0.000502 0.013499 12.39379 4.89054 2.74325 -0.041771 0.000502 -0.013499 12.84650 -0.00000 7.51596 -0.158286 0.000000 0.061563 5.77699 -0.00000 1.85663 0.158286 0.000000 -0.061563 11.94548 -0.00000 8.85643 0.055496 0.000000 -0.091431 6.67800 -0.00000 0.51616 -0.055496 0.000000 0.091431 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5644343961 eV energy without entropy= -676.5644343961 energy(sigma->0) = -676.56443440 d Force = 0.1766749E-01[ 0.168E-01, 0.185E-01] d Energy = 0.1825610E-01-0.589E-03 d Force = 0.5319503E+00[ 0.525E+00, 0.539E+00] d Ewald = 0.5855644E-01 0.473E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018256 1 .order -0.018075 -0.018931 -0.017219 (g-gl).g = 0.216E+00 g.g = 0.208E+00 gl.gl = 0.140E+00 g(Force) = 0.202E+00 g(Stress)= 0.626E-02 ortho =-0.187E-01 gamma = 1.55031 trial = 0.10554 opt step = 0.42216 (harmonic = 1.16712) maximal distance =0.01701932 next E = -676.650852 (d E = -0.10467) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2468293E-01 (-0.9331916E+00) number of electron 560.0000326 magnetization augmentation part 35.0737351 magnetization free energy = -0.676589279255E+03 energy without entropy= -0.676589279255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1407029E-01 (-0.1943647E-01) number of electron 560.0000326 magnetization augmentation part 35.0681607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9553 0.9553 free energy = -0.676603349548E+03 energy without entropy= -0.676603349548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1442377E-02 (-0.5204018E-03) number of electron 560.0000326 magnetization augmentation part 35.0698213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4231 1.0014 1.8448 free energy = -0.676601907171E+03 energy without entropy= -0.676601907171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.4184274E-03 (-0.3546512E-03) number of electron 560.0000326 magnetization augmentation part 35.0698213 magnetization free energy = -0.676601488743E+03 energy without entropy= -0.676601488743E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0241 2 -35.0241 3 -34.7380 4 -34.7380 5 -34.6291 6 -34.6291 7 -34.6291 8 -34.6291 9 -38.9405 10 -39.2361 11 -38.6425 12 -38.6424 13 -38.5300 14 -38.5300 15 -38.5300 16 -38.5300 17 -94.7504 18 -94.7504 19 -94.7504 20 -94.7504 21 -94.5857 22 -94.5857 23 -94.5857 24 -94.5857 25 -93.7198 26 -93.7198 27 -93.4367 28 -93.4367 29 -93.1401 30 -93.1401 31 -93.1401 32 -93.1401 33 -74.1524 34 -74.1524 35 -74.1524 36 -74.1524 37 -74.2506 38 -74.2506 39 -74.2506 40 -74.2506 41 -74.3499 42 -74.3499 43 -74.3499 44 -74.3499 45 -74.3960 46 -74.3960 47 -74.3960 48 -74.3960 49 -74.3279 50 -74.3280 51 -74.3279 52 -74.3280 53 -74.3241 54 -74.3241 55 -74.3241 56 -74.3241 57 -74.4076 58 -74.4075 59 -74.4076 60 -74.4075 61 -74.0060 62 -74.0060 63 -74.0060 64 -74.0060 65 -75.9524 66 -75.9524 67 -75.3819 68 -75.3819 69 -74.9904 70 -74.9905 71 -74.9904 72 -74.9905 73 -74.5471 74 -74.5471 75 -74.5471 76 -74.5471 77 -74.8525 78 -74.8525 79 -74.8525 80 -74.8525 81 -74.8297 82 -74.8297 83 -74.8297 84 -74.8297 85 -75.2183 86 -75.2183 87 -39.0177 88 -39.0177 89 -39.8086 90 -39.8086 91 -37.8388 92 -37.8388 93 -39.5598 94 -39.5598 95 -38.0677 96 -38.0676 97 -38.0677 98 -38.0676 99 -38.5846 100 -38.5848 101 -38.5846 102 -38.5848 103 -37.8143 104 -37.8147 105 -37.8143 106 -37.8147 107 -38.4106 108 -38.4105 109 -38.4106 110 -38.4105 111 -38.4255 112 -38.4261 113 -38.4255 114 -38.4261 115 -38.6283 116 -38.6286 117 -38.6283 118 -38.6286 119 -38.3177 120 -38.3178 121 -38.3177 122 -38.3178 123 -38.0384 124 -38.0380 125 -38.0384 126 -38.0380 127 -38.5631 128 -38.5631 129 -38.6557 130 -38.6557 E-fermi : -0.0774 XC(G=0): -8.7271 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0.583E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.12337 -0.00000 3.95268 0.026984 0.000000 0.020968 5.49527 -0.00000 5.41134 -0.026984 0.000000 -0.020968 3.04594 -0.00000 8.71790 -0.020163 0.000000 -0.046111 15.57269 -0.00000 0.64612 0.020163 0.000000 0.046111 22.49486 4.99740 7.96212 -0.025061 0.016833 0.016272 15.50943 4.99740 1.46102 0.025061 0.016833 -0.016272 5.81660 3.14232 1.43146 0.025061 -0.016833 -0.016272 12.80203 3.14232 7.93256 -0.025061 -0.016833 0.016272 9.30932 -0.00000 4.68201 0.000000 0.000000 0.000000 0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.46290 4.06986 4.66724 0.000000 0.000000 0.000000 14.15573 4.06986 4.69679 -0.000000 0.000000 0.000000 19.18215 4.06268 2.35471 -0.012006 -0.078128 0.042138 18.82215 4.06268 7.06843 0.012006 -0.078128 -0.042138 9.12932 4.07704 7.03888 0.012006 0.078128 -0.042138 9.48932 4.07704 2.32515 -0.012006 0.078128 0.042138 20.89933 5.42520 4.88189 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0.000000 -0.042090 6.66710 -0.00000 0.51168 -0.030690 0.000000 0.042090 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6014887434 eV energy without entropy= -676.6014887434 energy(sigma->0) = -676.60148874 d Force = 0.3540327E-01[ 0.204E-01, 0.505E-01] d Energy = 0.3705435E-01-0.165E-02 d Force = 0.1514325E+01[ 0.145E+01, 0.157E+01] d Ewald = 0.9434325E-01 0.142E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5778942E-01 (-0.3757807E+01) number of electron 560.0000342 magnetization augmentation part 35.1002543 magnetization free energy = -0.676544117747E+03 energy without entropy= -0.676544117747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5842163E-01 (-0.7896638E-01) number of electron 560.0000343 magnetization augmentation part 35.0911595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9459 0.9459 free energy = -0.676602539372E+03 energy without entropy= -0.676602539372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.6037567E-02 (-0.1995576E-02) number of electron 560.0000343 magnetization augmentation part 35.0920827 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4139 0.9992 1.8286 free energy = -0.676596501805E+03 energy without entropy= -0.676596501805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1789854E-02 (-0.1484639E-02) number of electron 560.0000343 magnetization augmentation part 35.0968594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 2.2556 0.9257 0.9257 free energy = -0.676594711951E+03 energy without entropy= -0.676594711951E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.6447800E-04 (-0.2338420E-03) number of electron 560.0000343 magnetization augmentation part 35.0968594 magnetization free energy = -0.676594647473E+03 energy without entropy= -0.676594647473E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential 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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ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.5946474731 eV energy without entropy= -676.5946474731 energy(sigma->0) = -676.59464747 d Force =-0.1005335E-01[-0.608E-01, 0.407E-01] d Energy =-0.6841270E-02-0.321E-02 d Force = 0.2664801E+01[ 0.243E+01, 0.290E+01] d Ewald =-0.1766568E+00 0.284E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5988914E-03 (-0.1333034E+01) number of electron 560.0000341 magnetization augmentation part 35.0807767 magnetization free energy = -0.676594113060E+03 energy without entropy= -0.676594113060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2056020E-01 (-0.2848391E-01) number of electron 560.0000341 magnetization augmentation part 35.0890123 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9059 0.9059 free energy = -0.676614673258E+03 energy without entropy= -0.676614673258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2235505E-02 (-0.7488107E-03) number of electron 560.0000341 magnetization augmentation part 35.0842160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3901 1.0049 1.7753 free energy = -0.676612437753E+03 energy without entropy= -0.676612437753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.6570886E-03 (-0.5513654E-03) number of electron 560.0000341 magnetization augmentation part 35.0842160 magnetization free energy = -0.676611780665E+03 energy without entropy= -0.676611780665E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0213 2 -35.0213 3 -34.7469 4 -34.7469 5 -34.6618 6 -34.6618 7 -34.6618 8 -34.6618 9 -38.9578 10 -39.2201 11 -38.6587 12 -38.6586 13 -38.5345 14 -38.5345 15 -38.5345 16 -38.5345 17 -94.7582 18 -94.7582 19 -94.7582 20 -94.7582 21 -94.5913 22 -94.5913 23 -94.5913 24 -94.5913 25 -93.7165 26 -93.7165 27 -93.4179 28 -93.4179 29 -93.1442 30 -93.1441 31 -93.1442 32 -93.1441 33 -74.1329 34 -74.1329 35 -74.1329 36 -74.1329 37 -74.2208 38 -74.2208 39 -74.2208 40 -74.2208 41 -74.3730 42 -74.3730 43 -74.3730 44 -74.3730 45 -74.3995 46 -74.3995 47 -74.3995 48 -74.3995 49 -74.3178 50 -74.3178 51 -74.3178 52 -74.3178 53 -74.3212 54 -74.3211 55 -74.3212 56 -74.3211 57 -74.4378 58 -74.4377 59 -74.4378 60 -74.4377 61 -74.0604 62 -74.0604 63 -74.0604 64 -74.0604 65 -75.9190 66 -75.9190 67 -75.4156 68 -75.4156 69 -74.9909 70 -74.9910 71 -74.9909 72 -74.9910 73 -74.5395 74 -74.5395 75 -74.5395 76 -74.5395 77 -74.8186 78 -74.8185 79 -74.8186 80 -74.8185 81 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9.62365 6.41302 2.65997 -0.077918 0.013619 -0.051160 8.99108 6.41302 6.69715 0.077918 0.013619 0.051160 3.63371 2.05051 3.07482 0.022570 0.003772 0.043651 14.98101 2.05051 6.28230 -0.022570 0.003772 -0.043651 24.67355 6.09057 6.30837 -0.022570 -0.003772 -0.043651 13.32624 6.09057 3.10088 0.022570 -0.003772 0.043651 22.08410 3.24338 2.75765 -0.141519 0.005038 -0.044229 15.91569 3.24338 6.65160 0.141519 0.005038 0.044229 6.22316 4.89770 6.62554 0.141519 -0.005038 0.044229 12.39156 4.89770 2.73158 -0.141519 -0.005038 -0.044229 12.84228 -0.00000 7.51104 0.054254 -0.000000 -0.029559 5.77244 -0.00000 1.84608 -0.054254 -0.000000 0.029559 11.95642 -0.00000 8.84903 0.015069 -0.000000 0.001672 6.65830 -0.00000 0.50809 -0.015069 -0.000000 -0.001672 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6117806647 eV energy without entropy= -676.6117806647 energy(sigma->0) = -676.61178066 d Force = 0.1462673E-01[-0.700E-02, 0.363E-01] d Energy = 0.1713319E-01-0.251E-02 d Force =-0.1544836E+01[-0.163E+01,-0.146E+01] d Ewald = 0.1574941E+00-0.170E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2570477E-01 (-0.2774560E+00) number of electron 560.0000319 magnetization augmentation part 35.0793776 magnetization free energy = -0.676638142520E+03 energy without entropy= -0.676638142520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.4795424E-02 (-0.6739984E-02) number of electron 560.0000319 magnetization augmentation part 35.0726609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0972 1.0972 free energy = -0.676642937944E+03 energy without entropy= -0.676642937944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.8358145E-03 (-0.1951387E-03) number of electron 560.0000319 magnetization augmentation part 35.0726609 magnetization free energy = -0.676642102129E+03 energy without entropy= -0.676642102129E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0248 2 -35.0248 3 -34.7442 4 -34.7442 5 -34.6593 6 -34.6593 7 -34.6593 8 -34.6593 9 -38.9665 10 -39.2101 11 -38.6573 12 -38.6572 13 -38.5441 14 -38.5441 15 -38.5441 16 -38.5441 17 -94.7594 18 -94.7593 19 -94.7594 20 -94.7593 21 -94.5986 22 -94.5986 23 -94.5986 24 -94.5986 25 -93.7145 26 -93.7145 27 -93.4237 28 -93.4237 29 -93.1431 30 -93.1430 31 -93.1431 32 -93.1430 33 -74.1717 34 -74.1717 35 -74.1717 36 -74.1717 37 -74.2498 38 -74.2499 39 -74.2498 40 -74.2499 41 -74.3618 42 -74.3618 43 -74.3618 44 -74.3618 45 -74.4055 46 -74.4055 47 -74.4055 48 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129 -38.6566 130 -38.6566 E-fermi : -0.0733 XC(G=0): -8.7256 alpha+bet : -8.0190 Fermi energy: -0.0732619546 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7587 2.00000 2 -27.7587 2.00000 3 -27.4961 2.00000 4 -27.4960 2.00000 5 -27.4070 2.00000 6 -27.4069 2.00000 7 -27.3981 2.00000 8 -27.3981 2.00000 9 -23.2882 2.00000 10 -23.2770 2.00000 11 -23.2234 2.00000 12 -23.2203 2.00000 13 -23.0868 2.00000 14 -23.0795 2.00000 15 -23.0317 2.00000 16 -23.0251 2.00000 17 -20.5957 2.00000 18 -20.5847 2.00000 19 -20.2881 2.00000 20 -20.2729 2.00000 21 -19.6751 2.00000 22 -19.6676 2.00000 23 -19.6474 2.00000 24 -19.6457 2.00000 25 -19.6077 2.00000 26 -19.5736 2.00000 27 -19.5712 2.00000 28 -19.5621 2.00000 29 -19.5359 2.00000 30 -19.5280 2.00000 31 -19.5004 2.00000 32 -19.4569 2.00000 33 -19.4473 2.00000 34 -19.4303 2.00000 35 -19.3293 2.00000 36 -19.3095 2.00000 37 -19.2191 2.00000 38 -19.1983 2.00000 39 -19.0695 2.00000 40 -19.0361 2.00000 41 -19.0135 2.00000 42 -19.0084 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0.228E-12 0.171E-12 0.633E-14 -.258E-13 0.178E-13 0.463E-11 -.519E-11 -.326E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.12361 -0.00000 3.94945 0.029720 0.000000 0.018055 5.48818 -0.00000 5.40587 -0.029720 0.000000 -0.018055 3.04355 -0.00000 8.71178 -0.043290 0.000000 -0.041932 15.56824 -0.00000 0.64354 0.043290 0.000000 0.041932 22.48768 5.00323 7.95363 -0.028906 0.014241 0.012839 15.50728 5.00323 1.45151 0.028906 0.014241 -0.012839 5.81570 3.14036 1.42660 0.028906 -0.014241 -0.012839 12.79609 3.14036 7.92872 -0.028906 -0.014241 0.012839 9.30589 -0.00000 4.67766 -0.000000 0.000000 -0.000000 0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.46010 4.07180 4.66521 -0.000000 0.000000 -0.000000 14.15169 4.07180 4.69011 -0.000000 0.000000 -0.000000 19.17747 4.06426 2.34624 -0.006538 -0.055403 0.052494 18.81749 4.06426 7.05890 0.006538 -0.055403 -0.052494 9.12591 4.07934 7.03399 0.006538 0.055403 -0.052494 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1.56996 0.162804 -0.015679 0.042507 17.21790 2.95409 7.83518 -0.162804 -0.015679 -0.042507 7.52631 5.18951 7.81027 -0.162804 0.015679 -0.042507 11.08547 5.18951 1.54505 0.162804 0.015679 0.042507 22.38388 5.48190 4.96699 -0.146537 0.036167 0.076598 15.61108 5.48190 4.43815 0.146537 0.036167 -0.076598 5.91950 2.66169 4.41324 0.146537 -0.036167 -0.076598 12.69229 2.66169 4.94208 -0.146537 -0.036167 0.076598 3.42285 2.66410 0.17710 -0.142215 0.008523 0.062304 15.18894 2.66410 9.17822 0.142215 0.008523 -0.062304 24.88053 5.47949 9.20313 0.142215 -0.008523 -0.062304 13.11443 5.47949 0.20201 -0.142215 -0.008523 0.062304 0.66265 -0.00000 2.12838 0.020140 0.000000 0.090915 17.94914 -0.00000 7.22694 -0.020140 0.000000 -0.090915 9.60600 -0.00000 6.79760 -0.053585 0.000000 -0.081884 9.00579 -0.00000 2.55772 0.053585 0.000000 0.081884 3.59086 2.81257 6.11887 -0.005723 0.121150 -0.025918 15.02093 2.81257 3.23645 0.005723 0.121150 0.025918 24.71252 5.33102 3.26136 0.005723 -0.121150 0.025918 13.28244 5.33102 6.14378 -0.005723 -0.121150 -0.025918 19.75995 5.80864 1.48085 -0.110916 -0.020936 0.009528 18.23501 5.80864 7.92429 0.110916 -0.020936 -0.009528 8.54342 2.33495 7.89938 0.110916 0.020936 -0.009528 10.06837 2.33495 1.45594 -0.110916 0.020936 0.009528 19.28086 2.26702 6.16839 -0.044229 -0.041707 0.059143 18.71410 2.26702 3.23675 0.044229 -0.041707 -0.059143 9.02251 5.87657 3.21184 0.044229 0.041707 -0.059143 9.58927 5.87657 6.14348 -0.044229 0.041707 0.059143 3.53854 3.02968 3.18054 0.023051 -0.028944 -0.009912 15.07325 3.02968 6.17478 -0.023051 -0.028944 0.009912 24.76483 5.11391 6.19969 -0.023051 0.028944 0.009912 13.23013 5.11391 3.20545 0.023051 0.028944 -0.009912 11.91608 -0.00000 7.86573 -0.000835 0.000000 0.016132 6.69571 -0.00000 1.48959 0.000835 0.000000 -0.016132 1.64156 -0.00000 2.29996 0.032497 0.000000 -0.022043 16.97023 -0.00000 7.05536 -0.032497 0.000000 0.022043 0.23861 -0.00000 3.00810 0.094920 0.000000 0.090755 18.37317 -0.00000 6.34722 -0.094920 0.000000 -0.090755 10.55130 -0.00000 7.18327 -0.047114 0.000000 0.066677 8.06048 -0.00000 2.17205 0.047114 0.000000 -0.066677 8.99443 -0.00000 7.55756 0.106525 0.000000 -0.013331 9.61735 -0.00000 1.79776 -0.106525 0.000000 0.013331 4.25383 2.47719 6.79475 -0.017014 -0.044762 0.009540 14.35796 2.47719 2.56057 0.017014 -0.044762 -0.009540 24.04955 5.66640 2.58548 0.017014 0.044762 -0.009540 13.94541 5.66640 6.81966 -0.017014 0.044762 0.009540 3.05174 2.02794 5.86301 -0.024866 -0.037388 0.009547 15.56004 2.02794 3.49231 0.024866 -0.037388 -0.009547 25.25163 6.11565 3.51722 0.024866 0.037388 -0.009547 12.74333 6.11565 5.88792 -0.024866 0.037388 0.009547 20.73758 5.96703 1.41036 0.054413 0.044368 0.033796 17.25738 5.96703 7.99477 -0.054413 0.044368 -0.033796 7.56579 2.17656 7.96987 -0.054413 -0.044368 -0.033796 11.04599 2.17656 1.38545 0.054413 -0.044368 0.033796 19.40797 6.43495 2.14681 0.101112 0.044416 0.097360 18.58699 6.43495 7.25832 -0.101112 0.044416 -0.097360 8.89541 1.70864 7.23341 -0.101112 -0.044416 -0.097360 9.71638 1.70864 2.12191 0.101112 -0.044416 0.097360 20.11371 1.74642 6.10346 -0.031745 0.041372 -0.020522 17.88125 1.74642 3.30167 0.031745 0.041372 0.020522 8.18966 6.39718 3.27677 0.031745 -0.041372 0.020522 10.42212 6.39718 6.07855 -0.031745 -0.041372 -0.020522 18.68263 1.72652 6.72658 0.036110 -0.059535 0.091812 19.31233 1.72652 2.67856 -0.036110 -0.059535 -0.091812 9.62075 6.41708 2.65365 -0.036110 0.059535 -0.091812 8.99104 6.41708 6.70167 0.036110 0.059535 0.091812 3.63488 2.05109 3.07614 0.019706 -0.011825 0.037992 14.97691 2.05109 6.27918 -0.019706 -0.011825 -0.037992 24.66849 6.09250 6.30409 -0.019706 0.011825 -0.037992 13.32647 6.09250 3.10105 0.019706 0.011825 0.037992 22.08029 3.24322 2.75431 -0.051695 -0.021049 0.002801 15.91467 3.24322 6.65083 0.051695 -0.021049 -0.002801 6.22308 4.90037 6.62592 0.051695 0.021049 -0.002801 12.38871 4.90037 2.72940 -0.051695 0.021049 0.002801 12.84131 -0.00000 7.51086 0.091211 0.000000 -0.041499 5.77047 -0.00000 1.84446 -0.091211 0.000000 0.041499 11.95865 -0.00000 8.84863 0.009755 0.000000 0.031249 6.65313 -0.00000 0.50669 -0.009755 0.000000 -0.031249 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6421021293 eV energy without entropy= -676.6421021293 energy(sigma->0) = -676.64210213 d Force = 0.3092720E-01[ 0.223E-01, 0.396E-01] d Energy = 0.3032146E-01 0.606E-03 d Force = 0.4746567E+01[ 0.471E+01, 0.478E+01] d Ewald = 0.2391295E+01 0.236E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.030321 1 .order -0.031698 -0.040378 -0.023018 (g-gl).g = 0.124E+00 g.g = 0.173E+00 gl.gl = 0.208E+00 g(Force) = 0.169E+00 g(Stress)= 0.380E-02 ortho = 0.181E-01 gamma = 0.59305 trial = 0.21995 opt step = 0.51157 (harmonic = 0.51157) maximal distance =0.01420009 next E = -676.658738 (d E = -0.04696) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6930141E-02 (-0.4808114E+00) number of electron 560.0000290 magnetization augmentation part 35.0714527 magnetization free energy = -0.676649868085E+03 energy without entropy= -0.676649868085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.7498288E-02 (-0.1114371E-01) number of electron 560.0000290 magnetization augmentation part 35.0618147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1465 1.1465 free energy = -0.676657366373E+03 energy without entropy= -0.676657366373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1295277E-02 (-0.3807162E-03) number of electron 560.0000290 magnetization augmentation part 35.0604065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4393 1.0639 1.8147 free energy = -0.676656071095E+03 energy without entropy= -0.676656071095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4096 total energy-change (2. order) : 0.2360612E-03 (-0.1797356E-03) number of electron 560.0000290 magnetization augmentation part 35.0604065 magnetization free energy = -0.676655835034E+03 energy without entropy= -0.676655835034E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0238 2 -35.0238 3 -34.7310 4 -34.7310 5 -34.6534 6 -34.6534 7 -34.6534 8 -34.6534 9 -38.9888 10 -39.1771 11 -38.6561 12 -38.6560 13 -38.5682 14 -38.5682 15 -38.5682 16 -38.5682 17 -94.7649 18 -94.7649 19 -94.7649 20 -94.7649 21 -94.6119 22 -94.6119 23 -94.6119 24 -94.6119 25 -93.6992 26 -93.6992 27 -93.4301 28 -93.4301 29 -93.1409 30 -93.1409 31 -93.1409 32 -93.1409 33 -74.2121 34 -74.2121 35 -74.2121 36 -74.2121 37 -74.2752 38 -74.2752 39 -74.2752 40 -74.2752 41 -74.3572 42 -74.3572 43 -74.3572 44 -74.3572 45 -74.4133 46 -74.4133 47 -74.4133 48 -74.4133 49 -74.2758 50 -74.2758 51 -74.2758 52 -74.2758 53 -74.3916 54 -74.3916 55 -74.3916 56 -74.3916 57 -74.4278 58 -74.4277 59 -74.4278 60 -74.4277 61 -74.0133 62 -74.0133 63 -74.0133 64 -74.0133 65 -75.9007 66 -75.9007 67 -75.4582 68 -75.4582 69 -74.9807 70 -74.9808 71 -74.9807 72 -74.9808 73 -74.5623 74 -74.5623 75 -74.5623 76 -74.5623 77 -74.8426 78 -74.8425 79 -74.8426 80 -74.8425 81 -74.8359 82 -74.8358 83 -74.8359 84 -74.8358 85 -75.1480 86 -75.1480 87 -38.9246 88 -38.9246 89 -39.7840 90 -39.7840 91 -38.1052 92 -38.1052 93 -39.5980 94 -39.5980 95 -38.0831 96 -38.0830 97 -38.0831 98 -38.0830 99 -38.4961 100 -38.4962 101 -38.4961 102 -38.4962 103 -37.8177 104 -37.8182 105 -37.8177 106 -37.8182 107 -38.4312 108 -38.4312 109 -38.4312 110 -38.4312 111 -38.3882 112 -38.3889 113 -38.3882 114 -38.3889 115 -38.6383 116 -38.6387 117 -38.6383 118 -38.6387 119 -38.3277 120 -38.3278 121 -38.3277 122 -38.3278 123 -38.0041 124 -38.0036 125 -38.0041 126 -38.0036 127 -38.5800 128 -38.5800 129 -38.6422 130 -38.6422 E-fermi : -0.0801 XC(G=0): -8.7243 alpha+bet : -8.0163 Fermi energy: -0.0800582629 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7580 2.00000 2 -27.7580 2.00000 3 -27.4831 2.00000 4 -27.4829 2.00000 5 -27.4010 2.00000 6 -27.4009 2.00000 7 -27.3922 2.00000 8 -27.3922 2.00000 9 -23.2951 2.00000 10 -23.2839 2.00000 11 -23.2302 2.00000 12 -23.2270 2.00000 13 -23.0831 2.00000 14 -23.0760 2.00000 15 -23.0271 2.00000 16 -23.0206 2.00000 17 -20.5848 2.00000 18 -20.5739 2.00000 19 -20.3230 2.00000 20 -20.3078 2.00000 21 -19.6570 2.00000 22 -19.6483 2.00000 23 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-11.2704 2.00000 74 -11.2670 2.00000 75 -11.2411 2.00000 76 -11.2409 2.00000 77 -11.0315 2.00000 78 -11.0276 2.00000 79 -11.0223 2.00000 80 -11.0219 2.00000 81 -11.0036 2.00000 82 -11.0023 2.00000 83 -10.9961 2.00000 84 -10.9897 2.00000 85 -10.9554 2.00000 86 -10.9538 2.00000 87 -10.9237 2.00000 88 -10.9213 2.00000 89 -10.9090 2.00000 90 -10.9088 2.00000 91 -10.9053 2.00000 92 -10.8963 2.00000 93 -10.8895 2.00000 94 -10.8870 2.00000 95 -9.3498 2.00000 96 -9.1499 2.00000 97 -9.1183 2.00000 98 -8.9783 2.00000 99 -8.9352 2.00000 100 -8.7212 2.00000 101 -8.6604 2.00000 102 -8.5569 2.00000 103 -8.4093 2.00000 104 -8.3843 2.00000 105 -8.3402 2.00000 106 -8.3033 2.00000 107 -7.7223 2.00000 108 -7.7126 2.00000 109 -7.6920 2.00000 110 -7.5976 2.00000 111 -7.5083 2.00000 112 -7.4939 2.00000 113 -7.4659 2.00000 114 -7.4209 2.00000 115 -7.4113 2.00000 116 -7.3721 2.00000 117 -7.3516 2.00000 118 -7.3459 2.00000 119 -7.3365 2.00000 120 -7.2369 2.00000 121 -7.2326 2.00000 122 -7.2088 2.00000 123 -7.1932 2.00000 124 -7.1313 2.00000 125 -6.9027 2.00000 126 -6.8486 2.00000 127 -6.7872 2.00000 128 -6.7734 2.00000 129 -6.6358 2.00000 130 -6.6135 2.00000 131 -6.4865 2.00000 132 -6.4839 2.00000 133 -6.4749 2.00000 134 -6.4635 2.00000 135 -6.4509 2.00000 136 -6.2967 2.00000 137 -6.2524 2.00000 138 -6.2520 2.00000 139 -6.1376 2.00000 140 -6.1153 2.00000 141 -6.0867 2.00000 142 -6.0735 2.00000 143 -6.0247 2.00000 144 -6.0151 2.00000 145 -5.8998 2.00000 146 -5.8877 2.00000 147 -5.7341 2.00000 148 -5.6686 2.00000 149 -5.4913 2.00000 150 -5.4861 2.00000 151 -5.3241 2.00000 152 -5.2542 2.00000 153 -5.1597 2.00000 154 -5.1480 2.00000 155 -4.8389 2.00000 156 -4.7622 2.00000 157 -4.7392 2.00000 158 -4.5372 2.00000 159 -4.5335 2.00000 160 -4.4621 2.00000 161 -4.4478 2.00000 162 -4.3125 2.00000 163 -4.2986 2.00000 164 -4.2373 2.00000 165 -4.1011 2.00000 166 -4.0839 2.00000 167 -4.0108 2.00000 168 -3.9112 2.00000 169 -3.8301 2.00000 170 -3.6471 2.00000 171 -3.5558 2.00000 172 -3.5276 2.00000 173 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-1.9386 2.00000 224 -1.7515 2.00000 225 -1.6956 2.00000 226 -1.6795 2.00000 227 -1.6471 2.00000 228 -1.5915 2.00000 229 -1.5749 2.00000 230 -1.5245 2.00000 231 -1.5015 2.00000 232 -1.5003 2.00000 233 -1.4765 2.00000 234 -1.4383 2.00000 235 -1.3996 2.00000 236 -1.3304 2.00000 237 -1.3201 2.00000 238 -1.3038 2.00000 239 -1.3008 2.00000 240 -1.2938 2.00000 241 -1.2762 2.00000 242 -1.2480 2.00000 243 -1.2117 2.00000 244 -1.1748 2.00000 245 -1.1337 2.00000 246 -1.0625 2.00000 247 -1.0511 2.00000 248 -1.0496 2.00000 249 -0.9922 2.00000 250 -0.9603 2.00000 251 -0.9438 2.00000 252 -0.9187 2.00000 253 -0.9100 2.00000 254 -0.8828 2.00000 255 -0.8794 2.00000 256 -0.8553 2.00000 257 -0.8206 2.00000 258 -0.8130 2.00000 259 -0.7857 2.00000 260 -0.7852 2.00000 261 -0.7820 2.00000 262 -0.7640 2.00000 263 -0.7358 2.00000 264 -0.7228 2.00000 265 -0.7047 2.00000 266 -0.6782 2.00000 267 -0.6579 2.00000 268 -0.6338 2.00000 269 -0.6226 2.00000 270 -0.6157 2.00000 271 -0.6150 2.00000 272 -0.6024 2.00000 273 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3.51457 -0.106588 -0.142211 -0.072329 12.73822 6.11971 5.88510 0.106588 -0.142211 0.072329 20.73443 5.96857 1.40992 -0.029409 0.032860 0.028266 17.25412 5.96857 7.98976 0.029409 0.032860 -0.028266 7.56379 2.17836 7.96639 0.029409 -0.032860 -0.028266 11.04410 2.17836 1.38655 -0.029409 -0.032860 0.028266 19.40989 6.44011 2.15166 0.077273 0.046146 0.115793 18.57866 6.44011 7.24801 -0.077273 0.046146 -0.115793 8.88834 1.70682 7.22464 -0.077273 -0.046146 -0.115793 9.71956 1.70682 2.12829 0.077273 -0.046146 0.115793 20.10908 1.74882 6.10087 -0.090951 0.067104 -0.016197 17.87947 1.74882 3.29880 0.090951 0.067104 0.016197 8.18914 6.39811 3.27543 0.090951 -0.067104 0.016197 10.41875 6.39811 6.07750 -0.090951 -0.067104 -0.016197 18.68132 1.72447 6.73103 -0.026815 -0.131088 0.154744 19.30723 1.72447 2.66864 0.026815 -0.131088 -0.154744 9.61691 6.42245 2.64527 0.026815 0.131088 -0.154744 8.99099 6.42245 6.70766 -0.026815 0.131088 0.154744 3.63644 2.05186 3.07790 0.015752 -0.037114 0.031482 14.97146 2.05186 6.27503 -0.015752 -0.037114 -0.031482 24.66179 6.09506 6.29840 -0.015752 0.037114 -0.031482 13.32677 6.09506 3.10127 0.015752 0.037114 0.031482 22.07525 3.24301 2.74988 0.067745 -0.057971 0.067759 15.91330 3.24301 6.64979 -0.067745 -0.057971 -0.067759 6.22297 4.90391 6.62642 -0.067745 0.057971 -0.067759 12.38492 4.90391 2.72651 0.067745 0.057971 0.067759 12.84003 -0.00000 7.51061 0.144024 -0.000000 -0.056993 5.76786 -0.00000 1.84232 -0.144024 -0.000000 0.056993 11.96161 -0.00000 8.84811 0.005813 -0.000000 0.071137 6.64628 -0.00000 0.50483 -0.005813 -0.000000 -0.071137 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6558350342 eV energy without entropy= -676.6558350342 energy(sigma->0) = -676.65583503 d Force = 0.1361295E-01[-0.229E-02, 0.295E-01] d Energy = 0.1373290E-01-0.120E-03 d Force = 0.6178419E+01[ 0.611E+01, 0.624E+01] d Ewald = 0.3060937E+01 0.312E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2473434E-01 (-0.2934943E+00) number of electron 560.0000270 magnetization augmentation part 35.0578987 magnetization free energy = -0.676680805439E+03 energy without entropy= -0.676680805439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4134877E-02 (-0.6792384E-02) number of electron 560.0000270 magnetization augmentation part 35.0531296 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0549 1.0549 free energy = -0.676684940316E+03 energy without entropy= -0.676684940316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.6277482E-03 (-0.2978159E-03) number of electron 560.0000270 magnetization augmentation part 35.0531296 magnetization free energy = -0.676684312568E+03 energy without entropy= -0.676684312568E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0252 2 -35.0252 3 -34.7350 4 -34.7350 5 -34.6536 6 -34.6536 7 -34.6536 8 -34.6536 9 -38.9963 10 -39.1912 11 -38.6588 12 -38.6587 13 -38.5707 14 -38.5707 15 -38.5707 16 -38.5707 17 -94.7706 18 -94.7706 19 -94.7706 20 -94.7706 21 -94.6163 22 -94.6163 23 -94.6163 24 -94.6163 25 -93.7013 26 -93.7013 27 -93.4281 28 -93.4281 29 -93.1434 30 -93.1434 31 -93.1434 32 -93.1434 33 -74.2095 34 -74.2095 35 -74.2095 36 -74.2095 37 -74.2834 38 -74.2834 39 -74.2834 40 -74.2834 41 -74.3511 42 -74.3512 43 -74.3511 44 -74.3512 45 -74.4390 46 -74.4390 47 -74.4390 48 -74.4390 49 -74.3152 50 -74.3152 51 -74.3152 52 -74.3152 53 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7.5250 0.00000 297 7.6085 0.00000 298 7.6204 0.00000 299 7.7376 0.00000 300 7.7486 0.00000 301 7.8272 0.00000 302 7.8688 0.00000 303 7.8876 0.00000 304 7.9362 0.00000 305 7.9539 0.00000 306 7.9712 0.00000 307 8.0747 0.00000 308 8.0860 0.00000 309 8.1020 0.00000 310 8.1388 0.00000 311 8.1747 0.00000 312 8.2179 0.00000 313 8.2194 0.00000 314 8.2613 0.00000 315 8.3187 0.00000 316 8.3689 0.00000 317 8.4012 0.00000 318 8.4072 0.00000 319 8.4266 0.00000 320 8.4343 0.00000 321 8.4574 0.00000 322 8.4631 0.00000 323 8.5572 0.00000 324 8.5995 0.00000 325 8.6028 0.00000 326 8.6578 0.00000 327 8.6587 0.00000 328 8.6864 0.00000 329 8.6983 0.00000 330 8.8179 0.00000 331 8.8337 0.00000 332 8.8471 0.00000 333 8.8807 0.00000 334 8.9156 0.00000 335 8.9783 0.00000 336 9.0214 0.00000 337 9.0269 0.00000 338 9.0766 0.00000 339 9.0767 0.00000 340 9.1019 0.00000 341 9.1126 0.00000 342 9.1153 0.00000 343 9.1590 0.00000 344 9.2039 0.00000 345 9.2361 0.00000 346 9.2550 0.00000 347 9.2688 0.00000 348 9.3366 0.00000 349 9.3776 0.00000 350 9.3950 0.00000 351 9.4188 0.00000 352 9.4199 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.7594 2.00000 2 -27.7594 2.00000 3 -27.4866 2.00000 4 -27.4866 2.00000 5 -27.4007 2.00000 6 -27.4007 2.00000 7 -27.3920 2.00000 8 -27.3920 2.00000 9 -23.2930 2.00000 10 -23.2837 2.00000 11 -23.2301 2.00000 12 -23.2245 2.00000 13 -23.0849 2.00000 14 -23.0759 2.00000 15 -23.0270 2.00000 16 -23.0219 2.00000 17 -20.5901 2.00000 18 -20.5795 2.00000 19 -20.3331 2.00000 20 -20.3182 2.00000 21 -19.6458 2.00000 22 -19.6438 2.00000 23 -19.6294 2.00000 24 -19.6277 2.00000 25 -19.6123 2.00000 26 -19.5887 2.00000 27 -19.5515 2.00000 28 -19.5397 2.00000 29 -19.5254 2.00000 30 -19.5215 2.00000 31 -19.4824 2.00000 32 -19.4723 2.00000 33 -19.4160 2.00000 34 -19.4119 2.00000 35 -19.3185 2.00000 36 -19.3001 2.00000 37 -19.2170 2.00000 38 -19.2000 2.00000 39 -19.0929 2.00000 40 -19.0621 2.00000 41 -19.0377 2.00000 42 -19.0260 2.00000 43 -19.0098 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0.101E-10 0.157E-10 0.195E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.12071 -0.00000 3.94908 0.033875 -0.000000 0.014417 5.48043 -0.00000 5.40269 -0.033875 0.000000 -0.014417 3.04008 -0.00000 8.70811 -0.049749 0.000000 -0.028013 15.56106 -0.00000 0.64366 0.049749 0.000000 0.028013 22.47472 5.00976 7.95047 -0.023884 0.010141 0.009442 15.50159 5.00976 1.44496 0.023884 0.010141 -0.009442 5.81401 3.13949 1.42313 0.023884 -0.010141 -0.009442 12.78713 3.13949 7.92864 -0.023884 -0.010141 0.009442 9.30057 -0.00000 4.67589 -0.000000 0.000000 -0.000000 0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.45678 4.07463 4.66497 0.000000 0.000000 -0.000000 14.14436 4.07463 4.68680 -0.000000 0.000000 -0.000000 19.16777 4.06525 2.34266 -0.013867 -0.005516 0.056763 18.80854 4.06525 7.05277 0.013867 -0.005516 -0.056763 9.12096 4.08401 7.03094 0.013867 0.005516 -0.056763 9.48018 4.08401 2.32083 -0.013867 0.005516 0.056763 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11.96132 -0.00000 8.84929 -0.001864 0.000000 0.063434 6.63982 -0.00000 0.50248 0.001864 0.000000 -0.063434 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.6843125682 eV energy without entropy= -676.6843125682 energy(sigma->0) = -676.68431257 d Force = 0.2761515E-01[ 0.226E-01, 0.326E-01] d Energy = 0.2847753E-01-0.862E-03 d Force = 0.4685315E+01[ 0.467E+01, 0.470E+01] d Ewald = 0.2284926E+01 0.240E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028478 1 .order -0.028383 -0.033686 -0.023080 (g-gl).g = 0.172E+00 g.g = 0.159E+00 gl.gl = 0.173E+00 g(Force) = 0.156E+00 g(Stress)= 0.332E-02 ortho =-0.631E-02 gamma = 0.99530 trial = 0.22015 opt step = 0.69926 (harmonic = 0.69926) maximal distance =0.02381963 next E = -676.709333 (d E = -0.05350) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5868314E-02 (-0.1379807E+01) number of electron 560.0000220 magnetization augmentation part 35.0442643 magnetization free energy = -0.676690808630E+03 energy without entropy= -0.676690808630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1761102E-01 (-0.3074673E-01) number of electron 560.0000221 magnetization augmentation part 35.0336728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0741 1.0741 free energy = -0.676708419646E+03 energy without entropy= -0.676708419646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.3021863E-02 (-0.1524133E-02) number of electron 560.0000221 magnetization augmentation part 35.0321907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2875 1.1116 1.4634 free energy = -0.676705397783E+03 energy without entropy= -0.676705397783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4928923E-03 (-0.5198910E-03) number of electron 560.0000221 magnetization augmentation part 35.0321907 magnetization free energy = -0.676704904891E+03 energy without entropy= -0.676704904891E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0264 2 -35.0264 3 -34.7557 4 -34.7557 5 -34.6536 6 -34.6536 7 -34.6536 8 -34.6536 9 -39.0086 10 -39.2518 11 -38.6664 12 -38.6664 13 -38.5639 14 -38.5639 15 -38.5639 16 -38.5639 17 -94.7764 18 -94.7763 19 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2.05230 6.26510 0.016535 0.011118 -0.020929 24.62992 6.10203 6.28358 0.016535 -0.011118 -0.020929 13.31975 6.10203 3.10262 -0.016535 -0.011118 0.020929 22.05213 3.24033 2.74007 0.044605 -0.073169 0.041755 15.89754 3.24033 6.64613 -0.044605 -0.073169 -0.041755 6.21592 4.91401 6.62765 -0.044605 0.073169 -0.041755 12.37052 4.91401 2.72159 0.044605 0.073169 0.041755 12.83330 -0.00000 7.50998 0.053129 0.000000 -0.030125 5.75314 -0.00000 1.83925 -0.053129 0.000000 0.030125 11.96068 -0.00000 8.85186 -0.021582 0.000000 0.038456 6.62576 -0.00000 0.49738 0.021582 0.000000 -0.038456 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7049048912 eV energy without entropy= -676.7049048912 energy(sigma->0) = -676.70490489 d Force = 0.2130155E-01[-0.662E-02, 0.492E-01] d Energy = 0.2059232E-01 0.709E-03 d Force = 0.1012393E+02[ 0.101E+02, 0.102E+02] d Ewald = 0.4912790E+01 0.521E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1391199E-01 (-0.4309795E+00) number of electron 560.0000201 magnetization augmentation part 35.0290168 magnetization free energy = -0.676719309775E+03 energy without entropy= -0.676719309775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.7063070E-02 (-0.9756846E-02) number of electron 560.0000201 magnetization augmentation part 35.0414307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1136 1.1136 free energy = -0.676726372845E+03 energy without entropy= -0.676726372845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1063437E-02 (-0.3120801E-03) number of electron 560.0000201 magnetization augmentation part 35.0493870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4933 1.0096 1.9769 free energy = -0.676725309408E+03 energy without entropy= -0.676725309408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.1059013E-03 (-0.1665942E-03) number of electron 560.0000201 magnetization augmentation part 35.0493870 magnetization free energy = -0.676725203507E+03 energy without entropy= -0.676725203507E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0137 2 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1.43248 0.014191 0.010860 -0.005843 5.81083 3.13613 1.41685 0.014191 -0.010860 -0.005843 12.76936 3.13613 7.92654 -0.014191 -0.010860 0.005843 9.29009 -0.00000 4.67169 0.000000 -0.000000 0.000000 0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.45020 4.07627 4.66387 0.000000 -0.000000 0.000000 14.12998 4.07627 4.67951 -0.000000 -0.000000 0.000000 19.14893 4.06449 2.33584 0.003201 0.050033 0.020600 18.79082 4.06449 7.03881 -0.003201 0.050033 -0.020600 9.11104 4.08805 7.02318 -0.003201 -0.050033 -0.020600 9.46915 4.08805 2.32021 0.003201 -0.050033 0.020600 20.85706 5.44396 4.84788 0.124158 0.035965 0.053965 17.08269 5.44396 4.52677 -0.124158 0.035965 -0.053965 7.40291 2.70859 4.51114 -0.124158 -0.035965 -0.053965 11.17728 2.70859 4.83225 0.124158 -0.035965 0.053965 16.64360 2.69469 9.19698 -0.053662 0.082808 -0.117835 21.29615 2.69469 0.17767 0.053662 0.082808 0.117835 11.61637 5.45786 0.16204 0.053662 -0.082808 0.117835 6.96382 5.45786 9.18135 -0.053662 -0.082808 -0.117835 3.83403 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0.000950 10.63394 2.96303 6.18687 -0.127646 0.052580 -0.000950 20.42886 6.78998 4.37276 -0.035095 -0.099441 0.004486 17.51089 6.78998 5.00189 0.035095 -0.099441 -0.004486 7.83111 1.36257 4.98626 0.035095 0.099441 -0.004486 10.74908 1.36257 4.35713 -0.035095 0.099441 0.004486 20.01821 1.37090 9.00923 -0.066038 0.067073 -0.001096 17.92154 1.37090 0.36542 0.066038 0.067073 0.001096 8.24176 6.78165 0.34979 0.066038 -0.067073 0.001096 10.33843 6.78165 8.99359 -0.066038 -0.067073 -0.001096 20.75756 2.95260 1.55589 -0.069149 0.020123 -0.098184 17.18219 2.95260 7.81877 0.069149 0.020123 0.098184 7.50241 5.19995 7.80313 0.069149 -0.020123 0.098184 11.07778 5.19995 1.54025 -0.069149 -0.020123 -0.098184 22.34292 5.49400 4.95557 0.061403 -0.024121 -0.056958 15.59683 5.49400 4.41908 -0.061403 -0.024121 0.056958 5.91705 2.65854 4.40345 -0.061403 0.024121 0.056958 12.66314 2.65854 4.93994 0.061403 0.024121 -0.056958 3.40442 2.66044 0.18132 0.116154 0.005276 -0.038933 15.17577 2.66044 9.16206 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6.73442 0.062912 0.031611 0.047325 3.63846 2.05155 3.08531 -0.020093 -0.002921 0.015114 14.94173 2.05155 6.25807 0.020093 -0.002921 -0.015114 24.62151 6.10100 6.27371 0.020093 0.002921 -0.015114 13.31824 6.10100 3.10095 -0.020093 0.002921 0.015114 22.04722 3.23664 2.73401 -0.018674 -0.060127 0.000382 15.89253 3.23664 6.64064 0.018674 -0.060127 -0.000382 6.21275 4.91591 6.62501 0.018674 0.060127 -0.000382 12.36744 4.91591 2.71837 -0.018674 0.060127 0.000382 12.83234 -0.00000 7.50586 0.001895 -0.000000 -0.017691 5.74785 -0.00000 1.83752 -0.001895 -0.000000 0.017691 11.96024 -0.00000 8.85001 -0.030776 -0.000000 -0.000244 6.61995 -0.00000 0.49337 0.030776 -0.000000 0.000244 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7252035070 eV energy without entropy= -676.7252035070 energy(sigma->0) = -676.72520351 d Force = 0.1784447E-01[ 0.522E-02, 0.305E-01] d Energy = 0.2029862E-01-0.245E-02 d Force =-0.5929816E+01[-0.600E+01,-0.586E+01] d Ewald =-0.3003812E+01-0.293E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020299 1 .order -0.019009 -0.031998 -0.006020 (g-gl).g = 0.117E+00 g.g = 0.117E+00 gl.gl = 0.159E+00 g(Force) = 0.107E+00 g(Stress)= 0.101E-01 ortho =-0.211E-01 gamma = 0.73417 trial = 0.31597 opt step = 0.38920 (harmonic = 0.38920) maximal distance =0.01084526 next E = -676.724611 (d E = -0.01971) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.5452451E-03 (-0.2343144E-01) number of electron 560.0000196 magnetization augmentation part 35.0474266 magnetization free energy = -0.676725854653E+03 energy without entropy= -0.676725854653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3990462E-03 (-0.5522733E-03) number of electron 560.0000196 magnetization augmentation part 35.0474266 magnetization free energy = -0.676726253700E+03 energy without entropy= -0.676726253700E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0092 2 -35.0092 3 -34.7557 4 -34.7557 5 -34.6570 6 -34.6570 7 -34.6570 8 -34.6570 9 -38.9689 10 -39.2523 11 -38.6607 12 -38.6607 13 -38.5756 14 -38.5756 15 -38.5756 16 -38.5756 17 -94.7720 18 -94.7720 19 -94.7720 20 -94.7720 21 -94.6280 22 -94.6280 23 -94.6280 24 -94.6280 25 -93.6981 26 -93.6981 27 -93.4076 28 -93.4076 29 -93.1393 30 -93.1392 31 -93.1393 32 -93.1392 33 -74.2406 34 -74.2406 35 -74.2406 36 -74.2406 37 -74.3187 38 -74.3187 39 -74.3187 40 -74.3187 41 -74.3599 42 -74.3599 43 -74.3599 44 -74.3599 45 -74.4469 46 -74.4469 47 -74.4469 48 -74.4469 49 -74.3800 50 -74.3800 51 -74.3800 52 -74.3800 53 -74.3590 54 -74.3589 55 -74.3590 56 -74.3589 57 -74.3770 58 -74.3769 59 -74.3770 60 -74.3769 61 -73.9978 62 -73.9979 63 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0.032714 0.000000 0.007626 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7262536996 eV energy without entropy= -676.7262536996 energy(sigma->0) = -676.72625370 d Force = 0.6884029E-03[ 0.167E-03, 0.121E-02] d Energy = 0.1050193E-02-0.362E-03 d Force =-0.1393681E+01[-0.140E+01,-0.139E+01] d Ewald =-0.7158612E+00-0.678E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1657745E-01 (-0.1228552E+00) number of electron 560.0000192 magnetization augmentation part 35.0442534 magnetization free energy = -0.676742432099E+03 energy without entropy= -0.676742432099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.5940202E-03 (-0.2767155E-02) number of electron 560.0000192 magnetization augmentation part 35.0565465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1416 1.1416 free energy = -0.676743026120E+03 energy without entropy= -0.676743026120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.4901234E-03 (-0.1884853E-03) number of electron 560.0000192 magnetization augmentation part 35.0565465 magnetization free energy = -0.676742535996E+03 energy without entropy= -0.676742535996E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0066 2 -35.0066 3 -34.7503 4 -34.7503 5 -34.6551 6 -34.6551 7 -34.6551 8 -34.6551 9 -38.9604 10 -39.2403 11 -38.6588 12 -38.6588 13 -38.5720 14 -38.5720 15 -38.5720 16 -38.5720 17 -94.7694 18 -94.7694 19 -94.7694 20 -94.7694 21 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6.41460 1.30343 -0.011379 -0.032947 0.006982 15.24475 6.41460 8.05909 0.011379 -0.032947 -0.006982 5.56272 1.73303 8.04619 0.011379 0.032947 -0.006982 13.01917 1.73303 1.29053 -0.011379 0.032947 0.006982 20.06551 3.77126 8.58274 -0.041938 0.005537 -0.028819 17.88044 3.77126 0.77977 0.041938 0.005537 0.028819 8.19841 4.37637 0.76687 0.041938 -0.005537 0.028819 10.38347 4.37637 8.56985 -0.041938 -0.005537 -0.028819 20.44981 4.39094 3.90348 -0.019213 0.035293 0.032978 17.49613 4.39094 5.45904 0.019213 0.035293 -0.032978 7.81410 3.75670 5.44614 0.019213 -0.035293 -0.032978 10.76778 3.75670 3.89058 -0.019213 -0.035293 0.032978 20.31456 5.18763 6.19517 -0.078709 -0.039189 0.004842 17.63138 5.18763 3.16735 0.078709 -0.039189 -0.004842 7.94935 2.96001 3.15445 0.078709 0.039189 -0.004842 10.63253 2.96001 6.18227 -0.078709 0.039189 0.004842 20.43214 6.78588 4.36562 -0.022123 -0.053367 -0.001609 17.51380 6.78588 4.99690 0.022123 -0.053367 0.001609 7.83177 1.36176 4.98400 0.022123 0.053367 0.001609 10.75011 1.36176 4.35272 -0.022123 0.053367 -0.001609 20.01877 1.37048 9.00270 -0.039605 0.074766 0.012749 17.92717 1.37048 0.35982 0.039605 0.074766 -0.012749 8.24514 6.77715 0.34692 0.039605 -0.074766 -0.012749 10.33674 6.77715 8.98980 -0.039605 -0.074766 0.012749 20.76142 2.95072 1.54827 -0.074822 0.050275 0.004512 17.18452 2.95072 7.81424 0.074822 0.050275 -0.004512 7.50249 5.19692 7.80134 0.074822 -0.050275 -0.004512 11.07939 5.19692 1.53538 -0.074822 -0.050275 0.004512 22.34728 5.49096 4.94805 0.064157 -0.016256 -0.032958 15.59866 5.49096 4.41447 -0.064157 -0.016256 0.032958 5.91663 2.65667 4.40157 -0.064157 0.016256 0.032958 12.66525 2.65667 4.93515 0.064157 0.016256 -0.032958 3.40524 2.65823 0.18041 0.095589 0.014582 -0.021291 15.17664 2.65823 9.15631 -0.095589 0.014582 0.021291 24.85867 5.48940 9.16921 -0.095589 -0.014582 0.021291 13.08727 5.48940 0.19331 0.095589 -0.014582 -0.021291 0.66450 -0.00000 2.15800 0.078458 0.000000 0.046193 17.91738 -0.00000 7.17872 -0.078458 0.000000 -0.046193 9.57736 -0.00000 6.78085 0.124868 0.000000 0.097455 9.00452 -0.00000 2.55587 -0.124868 0.000000 -0.097455 3.57600 2.81762 6.11764 -0.005076 0.084607 -0.009923 15.00588 2.81762 3.21908 0.005076 0.084607 0.009923 24.68791 5.33001 3.23198 0.005076 -0.084607 0.009923 13.25803 5.33001 6.13054 -0.005076 -0.084607 -0.009923 19.72854 5.82812 1.47614 0.004578 -0.053569 0.025713 18.21740 5.82812 7.88638 -0.004578 -0.053569 -0.025713 8.53537 2.31951 7.87348 -0.004578 0.053569 -0.025713 10.04651 2.31951 1.46324 0.004578 0.053569 0.025713 19.23488 2.25746 6.16845 0.019852 -0.029755 0.018896 18.71107 2.25746 3.19406 -0.019852 -0.029755 -0.018896 9.02903 5.89017 3.18117 -0.019852 0.029755 -0.018896 9.55285 5.89017 6.15555 0.019852 0.029755 0.018896 3.52797 3.02682 3.18448 0.025445 0.024571 -0.006957 15.05391 3.02682 6.15224 -0.025445 0.024571 0.006957 24.73594 5.12081 6.16514 -0.025445 -0.024571 0.006957 13.21000 5.12081 3.19738 0.025445 -0.024571 -0.006957 11.90973 -0.00000 7.86296 0.031696 0.000000 -0.009206 6.67215 -0.00000 1.47376 -0.031696 0.000000 0.009206 1.64883 -0.00000 2.30306 0.035298 0.000000 -0.039828 16.93305 -0.00000 7.03366 -0.035298 0.000000 0.039828 0.27693 -0.00000 3.05514 0.075495 0.000000 0.080979 18.30495 -0.00000 6.28158 -0.075495 0.000000 -0.080979 10.51970 -0.00000 7.17248 -0.032143 0.000000 -0.017096 8.06218 -0.00000 2.16424 0.032143 0.000000 0.017096 8.97974 -0.00000 7.55322 0.070295 0.000000 -0.061444 9.60214 -0.00000 1.78350 -0.070295 0.000000 0.061444 4.23593 2.47935 6.79632 -0.013839 -0.022153 -0.004662 14.34595 2.47935 2.54040 0.013839 -0.022153 0.004662 24.02798 5.66828 2.55330 0.013839 0.022153 0.004662 13.91796 5.66828 6.80921 -0.013839 0.022153 -0.004662 3.03741 2.03237 5.86182 -0.025281 -0.019507 -0.005474 15.54447 2.03237 3.47490 0.025281 -0.019507 0.005474 25.22650 6.11526 3.48779 0.025281 0.019507 0.005474 12.71944 6.11526 5.87472 -0.025281 0.019507 -0.005474 20.70920 5.96758 1.39911 0.043282 0.021761 -0.025689 17.23674 5.96758 7.96340 -0.043282 0.021761 0.025689 7.55471 2.18006 7.95051 -0.043282 -0.021761 0.025689 11.02717 2.18006 1.38621 0.043282 -0.021761 -0.025689 19.41523 6.44916 2.16645 0.035121 -0.002839 0.087176 18.53071 6.44916 7.19606 -0.035121 -0.002839 -0.087176 8.84868 1.69847 7.18316 -0.035121 0.002839 -0.087176 9.73320 1.69847 2.15356 0.035121 0.002839 0.087176 20.07782 1.75790 6.08004 -0.039892 0.012411 -0.035989 17.86813 1.75790 3.28248 0.039892 0.012411 0.035989 8.18609 6.38973 3.26958 0.039892 -0.012411 0.035989 10.39579 6.38973 6.06714 -0.039892 -0.012411 -0.035989 18.66699 1.70638 6.74925 0.047608 -0.052153 0.064373 19.27896 1.70638 2.61327 -0.047608 -0.052153 -0.064373 9.59692 6.44125 2.60037 -0.047608 0.052153 -0.064373 8.98496 6.44125 6.73635 0.047608 0.052153 0.064373 3.63922 2.05002 3.08542 -0.011276 -0.032914 0.013197 14.94266 2.05002 6.25130 0.011276 -0.032914 -0.013197 24.62469 6.09761 6.26420 0.011276 0.032914 -0.013197 13.32125 6.09761 3.09832 -0.011276 0.032914 0.013197 22.05108 3.23203 2.72753 -0.003528 -0.052703 0.012133 15.89486 3.23203 6.63499 0.003528 -0.052703 -0.012133 6.21283 4.91560 6.62209 0.003528 0.052703 -0.012133 12.36905 4.91560 2.71463 -0.003528 0.052703 0.012133 12.83522 -0.00000 7.50084 -0.015008 0.000000 -0.007676 5.74666 -0.00000 1.83588 0.015008 0.000000 0.007676 11.96259 -0.00000 8.84637 -0.028161 0.000000 -0.016748 6.61929 -0.00000 0.49035 0.028161 0.000000 0.016748 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7425359961 eV energy without entropy= -676.7425359961 energy(sigma->0) = -676.74253600 d Force = 0.1357462E-01[ 0.994E-02, 0.172E-01] d Energy = 0.1628230E-01-0.271E-02 d Force =-0.3358020E+01[-0.336E+01,-0.336E+01] d Ewald = 0.5214373E+00-0.388E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016282 1 .order -0.016681 -0.020649 -0.012713 (g-gl).g = 0.393E-01 g.g = 0.607E-01 gl.gl = 0.117E+00 g(Force) = 0.513E-01 g(Stress)= 0.946E-02 ortho = 0.512E-02 gamma = 0.33712 trial = 0.33062 opt step = 0.86025 (harmonic = 0.86025) maximal distance =0.01046661 next E = -676.753118 (d E = -0.02686) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7705913E-02 (-0.3136964E+00) number of electron 560.0000186 magnetization augmentation part 35.0488782 magnetization free energy = -0.676750732032E+03 energy without entropy= -0.676750732032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1089752E-02 (-0.6930515E-02) number of electron 560.0000186 magnetization augmentation part 35.0679814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1717 1.1717 free energy = -0.676751821785E+03 energy without entropy= -0.676751821785E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1281217E-02 (-0.5823492E-03) number of electron 560.0000186 magnetization augmentation part 35.0751697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3428 1.1936 1.4920 free energy = -0.676750540567E+03 energy without entropy= -0.676750540567E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2971349E-03 (-0.1158528E-03) number of electron 560.0000186 magnetization augmentation part 35.0751697 magnetization free energy = -0.676750243432E+03 energy without entropy= -0.676750243432E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0136 2 -35.0136 3 -34.7432 4 -34.7432 5 -34.6530 6 -34.6530 7 -34.6530 8 -34.6530 9 -38.9581 10 -39.2121 11 -38.6625 12 -38.6625 13 -38.5615 14 -38.5615 15 -38.5615 16 -38.5615 17 -94.7688 18 -94.7688 19 -94.7688 20 -94.7688 21 -94.6088 22 -94.6089 23 -94.6088 24 -94.6089 25 -93.7047 26 -93.7047 27 -93.4139 28 -93.4139 29 -93.1220 30 -93.1219 31 -93.1220 32 -93.1219 33 -74.2152 34 -74.2152 35 -74.2152 36 -74.2152 37 -74.2808 38 -74.2808 39 -74.2808 40 -74.2808 41 -74.3359 42 -74.3359 43 -74.3359 44 -74.3359 45 -74.4504 46 -74.4504 47 -74.4504 48 -74.4504 49 -74.3182 50 -74.3183 51 -74.3182 52 -74.3183 53 -74.3931 54 -74.3931 55 -74.3931 56 -74.3931 57 -74.4194 58 -74.4193 59 -74.4194 60 -74.4193 61 -73.9846 62 -73.9846 63 -73.9846 64 -73.9846 65 -75.8666 66 -75.8666 67 -75.4321 68 -75.4321 69 -74.9867 70 -74.9867 71 -74.9867 72 -74.9867 73 -74.5514 74 -74.5514 75 -74.5514 76 -74.5514 77 -74.8357 78 -74.8355 79 -74.8357 80 -74.8355 81 -74.8226 82 -74.8225 83 -74.8226 84 -74.8225 85 -75.0985 86 -75.0985 87 -38.8715 88 -38.8715 89 -39.7073 90 -39.7073 91 -37.9879 92 -37.9879 93 -39.5253 94 -39.5253 95 -38.1070 96 -38.1069 97 -38.1070 98 -38.1069 99 -38.5413 100 -38.5413 101 -38.5413 102 -38.5413 103 -37.8403 104 -37.8408 105 -37.8403 106 -37.8408 107 -38.4239 108 -38.4238 109 -38.4239 110 -38.4238 111 -38.3802 112 -38.3806 113 -38.3802 114 -38.3806 115 -38.5798 116 -38.5799 117 -38.5798 118 -38.5799 119 -38.3326 120 -38.3327 121 -38.3326 122 -38.3327 123 -37.9920 124 -37.9916 125 -37.9920 126 -37.9916 127 -38.4859 128 -38.4859 129 -38.5707 130 -38.5707 E-fermi : -0.0574 XC(G=0): -8.7286 alpha+bet : -8.0244 Fermi energy: -0.0573890530 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -18.8898 2.00000 53 -18.8885 2.00000 54 -18.8774 2.00000 55 -18.8585 2.00000 56 -18.8439 2.00000 57 -18.8416 2.00000 58 -18.8236 2.00000 59 -18.7641 2.00000 60 -18.7346 2.00000 61 -18.7109 2.00000 62 -18.6854 2.00000 63 -13.3603 2.00000 64 -13.3592 2.00000 65 -12.9812 2.00000 66 -12.9803 2.00000 67 -12.9234 2.00000 68 -12.9219 2.00000 69 -12.7582 2.00000 70 -12.7581 2.00000 71 -11.2921 2.00000 72 -11.2918 2.00000 73 -11.2635 2.00000 74 -11.2600 2.00000 75 -11.2306 2.00000 76 -11.2304 2.00000 77 -11.0416 2.00000 78 -11.0389 2.00000 79 -11.0262 2.00000 80 -11.0217 2.00000 81 -11.0129 2.00000 82 -11.0123 2.00000 83 -10.9997 2.00000 84 -10.9980 2.00000 85 -10.9540 2.00000 86 -10.9534 2.00000 87 -10.9220 2.00000 88 -10.9195 2.00000 89 -10.9058 2.00000 90 -10.9053 2.00000 91 -10.9015 2.00000 92 -10.8932 2.00000 93 -10.8871 2.00000 94 -10.8848 2.00000 95 -9.3517 2.00000 96 -9.1421 2.00000 97 -9.1220 2.00000 98 -8.9900 2.00000 99 -8.9252 2.00000 100 -8.7200 2.00000 101 -8.6551 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2.00000 152 -5.2299 2.00000 153 -5.1640 2.00000 154 -5.1525 2.00000 155 -4.8362 2.00000 156 -4.7706 2.00000 157 -4.7405 2.00000 158 -4.5455 2.00000 159 -4.5382 2.00000 160 -4.4784 2.00000 161 -4.4408 2.00000 162 -4.3219 2.00000 163 -4.3026 2.00000 164 -4.2305 2.00000 165 -4.1049 2.00000 166 -4.0942 2.00000 167 -4.0128 2.00000 168 -3.9232 2.00000 169 -3.8212 2.00000 170 -3.6396 2.00000 171 -3.5640 2.00000 172 -3.5324 2.00000 173 -3.4162 2.00000 174 -3.4143 2.00000 175 -3.3882 2.00000 176 -3.3868 2.00000 177 -3.3718 2.00000 178 -3.3060 2.00000 179 -3.2844 2.00000 180 -3.2371 2.00000 181 -3.2165 2.00000 182 -3.1618 2.00000 183 -3.1591 2.00000 184 -3.1532 2.00000 185 -3.1390 2.00000 186 -3.0937 2.00000 187 -3.0623 2.00000 188 -3.0411 2.00000 189 -3.0152 2.00000 190 -2.9539 2.00000 191 -2.9133 2.00000 192 -2.9099 2.00000 193 -2.8994 2.00000 194 -2.8885 2.00000 195 -2.8239 2.00000 196 -2.8206 2.00000 197 -2.7814 2.00000 198 -2.7378 2.00000 199 -2.7069 2.00000 200 -2.6942 2.00000 201 -2.6636 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-0.029022 6.62039 -0.00000 0.48701 0.020113 -0.000000 0.029022 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7502434323 eV energy without entropy= -676.7502434323 energy(sigma->0) = -676.75024343 d Force = 0.5783968E-02[-0.436E-02, 0.159E-01] d Energy = 0.7707436E-02-0.192E-02 d Force =-0.5388999E+01[-0.540E+01,-0.538E+01] d Ewald = 0.8376529E+00-0.623E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.8424263E-02 (-0.4573438E-01) number of electron 560.0000184 magnetization augmentation part 35.0671429 magnetization free energy = -0.676758964830E+03 energy without entropy= -0.676758964830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1435737E-03 (-0.9838336E-03) number of electron 560.0000184 magnetization augmentation part 35.0671429 magnetization free energy = -0.676759108404E+03 energy without entropy= -0.676759108404E+03 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-0.00000 0.48574 0.014930 -0.000000 0.032144 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7591084037 eV energy without entropy= -676.7591084037 energy(sigma->0) = -676.75910840 d Force = 0.8220806E-02[ 0.731E-02, 0.913E-02] d Energy = 0.8864971E-02-0.644E-03 d Force = 0.2036231E+00[ 0.206E+00, 0.201E+00] d Ewald = 0.1765042E+01-0.156E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008865 1 .order -0.009129 -0.009968 -0.008289 (g-gl).g = 0.107E+00 g.g = 0.967E-01 gl.gl = 0.607E-01 g(Force) = 0.940E-01 g(Stress)= 0.271E-02 ortho =-0.566E-02 gamma = 1.76958 trial = 0.11503 opt step = 0.46013 (harmonic = 0.68288) maximal distance =0.01258817 next E = -676.779831 (d E = -0.02959) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1329080E-01 (-0.4101599E+00) number of electron 560.0000177 magnetization augmentation part 35.0571820 magnetization free energy = -0.676772255627E+03 energy without entropy= -0.676772255627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9457568E-03 (-0.8474844E-02) number of electron 560.0000176 magnetization augmentation part 35.0698376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0811 1.0811 free energy = -0.676773201384E+03 energy without entropy= -0.676773201384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1918554E-02 (-0.6318756E-03) number of electron 560.0000176 magnetization augmentation part 35.0727038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 1.2683 1.5262 free energy = -0.676771282830E+03 energy without entropy= -0.676771282830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.5045194E-03 (-0.1701665E-03) number of electron 560.0000176 magnetization augmentation part 35.0727038 magnetization free energy = -0.676770778311E+03 energy without entropy= -0.676770778311E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0169 2 -35.0169 3 -34.7546 4 -34.7546 5 -34.6527 6 -34.6527 7 -34.6527 8 -34.6527 9 -38.9536 10 -39.2365 11 -38.6502 12 -38.6502 13 -38.5381 14 -38.5381 15 -38.5381 16 -38.5381 17 -94.7678 18 -94.7678 19 -94.7678 20 -94.7678 21 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329 8.7275 0.00000 330 8.8344 0.00000 331 8.8718 0.00000 332 8.8780 0.00000 333 8.8987 0.00000 334 8.9315 0.00000 335 9.0145 0.00000 336 9.0160 0.00000 337 9.0506 0.00000 338 9.0804 0.00000 339 9.0989 0.00000 340 9.1233 0.00000 341 9.1278 0.00000 342 9.1286 0.00000 343 9.1732 0.00000 344 9.2176 0.00000 345 9.2598 0.00000 346 9.2892 0.00000 347 9.2957 0.00000 348 9.3488 0.00000 349 9.3831 0.00000 350 9.4094 0.00000 351 9.4395 0.00000 352 9.4572 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.7514 2.00000 2 -27.7514 2.00000 3 -27.5052 2.00000 4 -27.5052 2.00000 5 -27.3989 2.00000 6 -27.3989 2.00000 7 -27.3902 2.00000 8 -27.3902 2.00000 9 -23.2981 2.00000 10 -23.2881 2.00000 11 -23.2344 2.00000 12 -23.2283 2.00000 13 -23.1070 2.00000 14 -23.0976 2.00000 15 -23.0487 2.00000 16 -23.0432 2.00000 17 -20.5357 2.00000 18 -20.5255 2.00000 19 -20.2832 2.00000 20 -20.2673 2.00000 21 -19.6686 2.00000 22 -19.6679 2.00000 23 -19.5917 2.00000 24 -19.5848 2.00000 25 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6.08596 3.08886 0.013345 0.019972 0.021379 22.07889 3.21550 2.70624 -0.000192 -0.007062 0.023510 15.91211 3.21550 6.61625 0.000192 -0.007062 -0.023510 6.21624 4.91308 6.61289 0.000192 0.007062 -0.023510 12.38302 4.91308 2.70288 -0.000192 0.007062 0.023510 12.85032 -0.00000 7.48517 -0.018584 -0.000000 0.024068 5.74894 -0.00000 1.83061 0.018584 -0.000000 -0.024068 11.97476 -0.00000 8.83386 0.000211 -0.000000 -0.047677 6.62451 -0.00000 0.48191 -0.000211 -0.000000 0.047677 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7707783108 eV energy without entropy= -676.7707783108 energy(sigma->0) = -676.77077831 d Force = 0.1297818E-01[ 0.404E-02, 0.219E-01] d Energy = 0.1166991E-01 0.131E-02 d Force = 0.6423318E+00[ 0.662E+00, 0.623E+00] d Ewald = 0.5337788E+01-0.470E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.6551311E-02 (-0.2616269E-01) number of electron 560.0000166 magnetization augmentation part 35.0724023 magnetization free energy = -0.676777834141E+03 energy without entropy= -0.676777834141E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.4042565E-03 (-0.7136478E-03) number of electron 560.0000166 magnetization augmentation part 35.0724023 magnetization free energy = -0.676778238398E+03 energy without entropy= -0.676778238398E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0207 2 -35.0207 3 -34.7618 4 -34.7618 5 -34.6577 6 -34.6577 7 -34.6577 8 -34.6577 9 -38.9529 10 -39.2417 11 -38.6507 12 -38.6507 13 -38.5393 14 -38.5393 15 -38.5393 16 -38.5393 17 -94.7699 18 -94.7699 19 -94.7699 20 -94.7699 21 -94.6066 22 -94.6066 23 -94.6066 24 -94.6066 25 -93.7159 26 -93.7159 27 -93.4134 28 -93.4134 29 -93.1263 30 -93.1263 31 -93.1263 32 -93.1263 33 -74.1888 34 -74.1887 35 -74.1888 36 -74.1887 37 -74.2713 38 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----------------------------------------------------------------------------------------------- -.120E-09 -.123E-09 -.161E-09 -.333E-12 -.121E-12 0.171E-12 -.125E-13 0.888E-14 0.622E-14 0.934E-11 0.209E-11 0.934E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.14061 -0.00000 3.93256 0.007368 -0.000000 -0.001261 5.45994 -0.00000 5.38361 -0.007368 -0.000000 0.001261 3.01876 -0.00000 8.68648 -0.038887 -0.000000 -0.017552 15.58179 -0.00000 0.62970 0.038887 -0.000000 0.017552 22.47439 5.00594 7.91321 -0.015536 0.004648 -0.001827 15.51946 5.00594 1.40923 0.015536 0.004648 0.001827 5.82281 3.12266 1.40610 0.015536 -0.004648 0.001827 12.77774 3.12266 7.91007 -0.015536 -0.004648 -0.001827 9.30028 -0.00000 4.65809 0.000000 -0.000000 0.000000 0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.45195 4.06430 4.65652 0.000000 -0.000000 0.000000 14.14860 4.06430 4.65965 0.000000 -0.000000 0.000000 19.17860 4.05674 2.31613 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6.61305 0.016910 0.005348 -0.010348 12.38394 4.91359 2.70313 -0.016910 0.005348 0.010348 12.85119 -0.00000 7.48572 -0.012188 -0.000000 0.022142 5.74936 -0.00000 1.83046 0.012188 -0.000000 -0.022142 11.97568 -0.00000 8.83402 0.001622 -0.000000 -0.038412 6.62487 -0.00000 0.48216 -0.001622 -0.000000 0.038412 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7782383977 eV energy without entropy= -676.7782383977 energy(sigma->0) = -676.77823840 d Force = 0.7351199E-02[ 0.598E-02, 0.872E-02] d Energy = 0.7460087E-02-0.109E-03 d Force = 0.1874821E+01[ 0.187E+01, 0.188E+01] d Ewald = 0.6795779E+00 0.120E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007460 1 .order -0.007480 -0.008842 -0.006119 (g-gl).g = 0.182E-01 g.g = 0.470E-01 gl.gl = 0.967E-01 g(Force) = 0.452E-01 g(Stress)= 0.179E-02 ortho = 0.559E-02 gamma = 0.18831 trial = 0.18405 opt step = 0.59773 (harmonic = 0.59773) maximal distance =0.00712823 next E = -676.785136 (d E = -0.01436) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.5131296E-02 (-0.1316983E+00) number of electron 560.0000141 magnetization augmentation part 35.0703744 magnetization free energy = -0.676782965437E+03 energy without entropy= -0.676782965437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1707236E-02 (-0.3545630E-02) number of electron 560.0000141 magnetization augmentation part 35.0585279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2112 1.2112 free energy = -0.676784672673E+03 energy without entropy= -0.676784672673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.5871523E-03 (-0.1537973E-03) number of electron 560.0000141 magnetization augmentation part 35.0585279 magnetization free energy = -0.676784085521E+03 energy without entropy= -0.676784085521E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0172 2 -35.0172 3 -34.7645 4 -34.7645 5 -34.6612 6 -34.6612 7 -34.6612 8 -34.6612 9 -38.9464 10 -39.2461 11 -38.6508 12 -38.6508 13 -38.5510 14 -38.5510 15 -38.5510 16 -38.5510 17 -94.7743 18 -94.7743 19 -94.7743 20 -94.7743 21 -94.6167 22 -94.6167 23 -94.6167 24 -94.6167 25 -93.7103 26 -93.7103 27 -93.4051 28 -93.4051 29 -93.1370 30 -93.1369 31 -93.1370 32 -93.1369 33 -74.2234 34 -74.2234 35 -74.2234 36 -74.2234 37 -74.2937 38 -74.2937 39 -74.2937 40 -74.2937 41 -74.3795 42 -74.3795 43 -74.3795 44 -74.3795 45 -74.4221 46 -74.4221 47 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0.182E-09 -.343E-12 -.159E-12 -.284E-12 0.152E-13 0.600E-14 0.355E-14 -.250E-10 -.432E-10 -.532E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.14369 -0.00000 3.93293 0.006737 -0.000000 0.006072 5.45974 -0.00000 5.38415 -0.006737 -0.000000 -0.006072 3.01747 -0.00000 8.68706 -0.040182 -0.000000 -0.017171 15.58597 -0.00000 0.63001 0.040182 -0.000000 0.017171 22.47735 5.00638 7.91384 -0.007129 0.008962 -0.005983 15.52292 5.00638 1.40847 0.007129 0.008962 0.005983 5.82451 3.12225 1.40585 0.007129 -0.008962 0.005983 12.77893 3.12225 7.91122 -0.007129 -0.008962 -0.005983 9.30172 -0.00000 4.65854 0.000000 -0.000000 0.000000 0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.45251 4.06431 4.65723 0.000000 -0.000000 0.000000 14.15093 4.06431 4.65984 0.000000 -0.000000 0.000000 19.18228 4.05687 2.31607 0.026560 -0.024006 -0.003205 18.81799 4.05687 7.00624 -0.026560 -0.024006 0.003205 9.11958 4.07175 7.00362 -0.026560 0.024006 0.003205 9.48386 4.07175 2.31345 0.026560 0.024006 -0.003205 20.89394 5.42844 4.82388 0.065609 0.129744 -0.091423 17.10633 5.42844 4.49843 -0.065609 0.129744 0.091423 7.40792 2.70018 4.49581 -0.065609 -0.129744 0.091423 11.19552 2.70018 4.82126 0.065609 -0.129744 -0.091423 16.66065 2.69074 9.17101 0.026721 -0.051937 -0.154881 21.33962 2.69074 0.15130 -0.026721 -0.051937 0.154881 11.64120 5.43788 0.14868 -0.026721 0.051937 0.154881 6.96224 5.43788 9.16839 0.026721 0.051937 -0.154881 3.83854 -0.00000 2.57484 0.018337 -0.000000 -0.023098 14.76489 -0.00000 6.74223 -0.018337 -0.000000 0.023098 2.09294 -0.00000 5.70383 0.020990 -0.000000 -0.011161 16.51050 -0.00000 3.61325 -0.020990 -0.000000 0.011161 22.73654 6.39509 1.28221 0.006311 -0.025734 0.014895 15.26373 6.39509 8.04010 -0.006311 -0.025734 -0.014895 5.56531 1.73353 8.03748 -0.006311 0.025734 -0.014895 13.03813 1.73353 1.27959 0.006311 0.025734 0.014895 20.08854 3.76192 8.56023 0.007568 0.103410 -0.068146 17.91173 3.76192 0.76208 -0.007568 0.103410 0.068146 8.21332 4.36670 0.75946 -0.007568 -0.103410 0.068146 10.39012 4.36670 8.55761 0.007568 -0.103410 -0.068146 20.47840 4.38138 3.88681 -0.003104 -0.089548 -0.021417 17.52187 4.38138 5.43550 0.003104 -0.089548 0.021417 7.82345 3.74724 5.43288 0.003104 0.089548 0.021417 10.77999 3.74724 3.88419 -0.003104 0.089548 -0.021417 20.33683 5.17754 6.17170 0.032157 -0.027198 0.077937 17.66344 5.17754 3.15060 -0.032157 -0.027198 -0.077937 7.96502 2.95108 3.14799 -0.032157 0.027198 -0.077937 10.63842 2.95108 6.16909 0.032157 0.027198 0.077937 20.46123 6.77111 4.34182 0.034381 -0.059188 0.033441 17.53904 6.77111 4.98048 -0.034381 -0.059188 -0.033441 7.84063 1.35751 4.97787 -0.034381 0.059188 -0.033441 10.76281 1.35751 4.33921 0.034381 0.059188 0.033441 20.03739 1.36950 8.98384 0.036225 0.012637 0.007990 17.96288 1.36950 0.33846 -0.036225 0.012637 -0.007990 8.26446 6.75912 0.33584 -0.036225 -0.012637 -0.007990 10.33898 6.75912 8.98123 0.036225 -0.012637 0.007990 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-0.000000 0.015602 5.75030 -0.00000 1.83013 -0.010048 -0.000000 -0.015602 11.97775 -0.00000 8.83436 0.004713 -0.000000 -0.015442 6.62569 -0.00000 0.48271 -0.004713 -0.000000 0.015442 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7840855208 eV energy without entropy= -676.7840855208 energy(sigma->0) = -676.78408552 d Force = 0.6267957E-02[-0.902E-03, 0.134E-01] d Energy = 0.5847123E-02 0.421E-03 d Force = 0.4180600E+01[ 0.416E+01, 0.420E+01] d Ewald = 0.1493856E+01 0.269E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.4806911E-02 (-0.2390509E-01) number of electron 560.0000127 magnetization augmentation part 35.0593797 magnetization free energy = -0.676789479584E+03 energy without entropy= -0.676789479584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2022886E-03 (-0.5294639E-03) number of electron 560.0000127 magnetization augmentation part 35.0593797 magnetization free energy = -0.676789681873E+03 energy without entropy= -0.676789681873E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0164 2 -35.0164 3 -34.7671 4 -34.7671 5 -34.6634 6 -34.6634 7 -34.6634 8 -34.6634 9 -38.9454 10 -39.2503 11 -38.6499 12 -38.6499 13 -38.5569 14 -38.5569 15 -38.5569 16 -38.5569 17 -94.7765 18 -94.7765 19 -94.7765 20 -94.7765 21 -94.6210 22 -94.6210 23 -94.6210 24 -94.6210 25 -93.7072 26 -93.7072 27 -93.4060 28 -93.4060 29 -93.1403 30 -93.1403 31 -93.1403 32 -93.1403 33 -74.2266 34 -74.2265 35 -74.2266 36 -74.2265 37 -74.2977 38 -74.2977 39 -74.2977 40 -74.2977 41 -74.3763 42 -74.3764 43 -74.3763 44 -74.3764 45 -74.4309 46 -74.4309 47 -74.4309 48 -74.4309 49 -74.3514 50 -74.3515 51 -74.3514 52 -74.3515 53 -74.3443 54 -74.3443 55 -74.3443 56 -74.3443 57 -74.4102 58 -74.4101 59 -74.4102 60 -74.4101 61 -74.0158 62 -74.0159 63 -74.0158 64 -74.0159 65 -75.8566 66 -75.8566 67 -75.4410 68 -75.4410 69 -74.9803 70 -74.9804 71 -74.9803 72 -74.9804 73 -74.5501 74 -74.5501 75 -74.5501 76 -74.5501 77 -74.8344 78 -74.8343 79 -74.8344 80 -74.8343 81 -74.8066 82 -74.8066 83 -74.8066 84 -74.8066 85 -75.0881 86 -75.0881 87 -38.9039 88 -38.9039 89 -39.6637 90 -39.6637 91 -38.0808 92 -38.0808 93 -39.5598 94 -39.5598 95 -38.0117 96 -38.0117 97 -38.0117 98 -38.0117 99 -38.5661 100 -38.5662 101 -38.5661 102 -38.5662 103 -37.8070 104 -37.8075 105 -37.8070 106 -37.8075 107 -38.3781 108 -38.3780 109 -38.3781 110 -38.3780 111 -38.4243 112 -38.4246 113 -38.4243 114 -38.4246 115 -38.5470 116 -38.5469 117 -38.5470 118 -38.5469 119 -38.3043 120 -38.3043 121 -38.3043 122 -38.3043 123 -37.9973 124 -37.9970 125 -37.9973 126 -37.9970 127 -38.4959 128 -38.4959 129 -38.5755 130 -38.5755 E-fermi : -0.0657 XC(G=0): -8.7284 alpha+bet : -8.0226 Fermi energy: -0.0656739392 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7506 2.00000 2 -27.7506 2.00000 3 -27.5174 2.00000 4 -27.5173 2.00000 5 -27.4093 2.00000 6 -27.4093 2.00000 7 -27.4006 2.00000 8 -27.4006 2.00000 9 -23.2980 2.00000 10 -23.2861 2.00000 11 -23.2321 2.00000 12 -23.2282 2.00000 13 -23.0962 2.00000 14 -23.0882 2.00000 15 -23.0395 2.00000 16 -23.0325 2.00000 17 -20.5459 2.00000 18 -20.5356 2.00000 19 -20.2988 2.00000 20 -20.2831 2.00000 21 -19.6531 2.00000 22 -19.6484 2.00000 23 -19.6052 2.00000 24 -19.5808 2.00000 25 -19.5778 2.00000 26 -19.5774 2.00000 27 -19.5546 2.00000 28 -19.5463 2.00000 29 -19.5222 2.00000 30 -19.5132 2.00000 31 -19.4775 2.00000 32 -19.4412 2.00000 33 -19.4254 2.00000 34 -19.4106 2.00000 35 -19.3159 2.00000 36 -19.3113 2.00000 37 -19.2132 2.00000 38 -19.2029 2.00000 39 -19.0956 2.00000 40 -19.0624 2.00000 41 -19.0442 2.00000 42 -19.0348 2.00000 43 -19.0234 2.00000 44 -19.0059 2.00000 45 -18.9898 2.00000 46 -18.9870 2.00000 47 -18.9803 2.00000 48 -18.9540 2.00000 49 -18.9419 2.00000 50 -18.9300 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17.10748 5.42884 4.49930 -0.066038 0.108053 0.068264 7.40859 2.70010 4.49674 -0.066038 -0.108053 0.068264 11.19571 2.70010 4.82122 0.066038 -0.108053 -0.068264 16.66190 2.69100 9.17181 0.015220 -0.044750 -0.138930 21.34018 2.69100 0.15127 -0.015220 -0.044750 0.138930 11.64129 5.43793 0.14871 -0.015220 0.044750 0.138930 6.96301 5.43793 9.16925 0.015220 0.044750 -0.138930 3.83896 -0.00000 2.57476 0.017839 -0.000000 -0.022288 14.76534 -0.00000 6.74320 -0.017839 -0.000000 0.022288 2.09322 -0.00000 5.70407 0.018213 -0.000000 -0.010198 16.51108 -0.00000 3.61389 -0.018213 0.000000 0.010198 22.73758 6.39488 1.28242 0.008041 -0.023429 0.013685 15.26451 6.39488 8.04065 -0.008041 -0.023429 -0.013685 5.56561 1.73405 8.03809 -0.008041 0.023429 -0.013685 13.03868 1.73405 1.27987 0.008041 0.023429 0.013685 20.08985 3.76311 8.56055 0.004010 0.075458 -0.050759 17.91223 3.76311 0.76253 -0.004010 0.075458 0.050759 8.21334 4.36582 0.75997 -0.004010 -0.075458 0.050759 10.39096 4.36582 8.55799 0.004010 -0.075458 -0.050759 20.47958 4.38049 3.88699 -0.006389 -0.066336 -0.008243 17.52251 4.38049 5.43609 0.006389 -0.066336 0.008243 7.82361 3.74844 5.43353 0.006389 0.066336 0.008243 10.78068 3.74844 3.88443 -0.006389 0.066336 -0.008243 20.33867 5.17773 6.17267 0.016240 -0.028042 0.056506 17.66342 5.17773 3.15040 -0.016240 -0.028042 -0.056506 7.96452 2.95121 3.14784 -0.016240 0.028042 -0.056506 10.63977 2.95121 6.17012 0.016240 0.028042 0.056506 20.46261 6.77168 4.34234 0.019571 -0.062791 0.024413 17.53948 6.77168 4.98073 -0.019571 -0.062791 -0.024413 7.84059 1.35725 4.97818 -0.019571 0.062791 -0.024413 10.76371 1.35725 4.33978 0.019571 0.062791 0.024413 20.03849 1.36904 8.98483 0.031807 0.037891 0.012304 17.96359 1.36904 0.33824 -0.031807 0.037891 -0.012304 8.26470 6.75989 0.33569 -0.031807 -0.037891 -0.012304 10.33960 6.75989 8.98227 0.031807 -0.037891 0.012304 20.79310 2.94906 1.52640 0.070631 0.024644 -0.106191 17.20898 2.94906 7.79668 -0.070631 0.024644 0.106191 7.51009 5.17987 7.79412 -0.070631 -0.024644 0.106191 11.09421 5.17987 1.52384 0.070631 -0.024644 -0.106191 22.38289 5.47914 4.92413 -0.093411 -0.009310 0.025178 15.61919 5.47914 4.39894 0.093411 -0.009310 -0.025178 5.92030 2.64979 4.39639 0.093411 0.009310 -0.025178 12.68400 2.64979 4.92157 -0.093411 0.009310 0.025178 3.41341 2.65213 0.17714 -0.087458 0.015237 -0.009858 15.19089 2.65213 9.14082 0.087458 0.015237 0.009858 24.88978 5.47680 9.14338 0.087458 -0.015237 0.009858 13.11230 5.47680 0.17970 -0.087458 -0.015237 -0.009858 0.67368 -0.00000 2.17419 -0.014093 -0.000000 -0.008983 17.93062 -0.00000 7.14377 0.014093 -0.000000 0.008983 9.59591 -0.00000 6.77254 -0.022090 -0.000000 -0.069199 9.00839 -0.00000 2.54542 0.022090 -0.000000 0.069199 3.57054 2.81763 6.11240 0.129656 0.005828 0.129629 15.03376 2.81763 3.20556 -0.129656 0.005828 -0.129629 24.73265 5.31130 3.20812 -0.129656 -0.005828 -0.129629 13.26944 5.31130 6.11495 0.129656 -0.005828 0.129629 19.76297 5.81663 1.46677 0.060514 0.052551 0.044672 18.23911 5.81663 7.85631 -0.060514 0.052551 -0.044672 8.54022 2.31230 7.85375 -0.060514 -0.052551 -0.044672 10.06408 2.31230 1.46421 0.060514 -0.052551 0.044672 19.25505 2.24551 6.15822 -0.027979 0.011303 0.009171 18.74704 2.24551 3.16485 0.027979 0.011303 -0.009171 9.04815 5.88342 3.16229 0.027979 -0.011303 -0.009171 9.55615 5.88342 6.15567 -0.027979 -0.011303 0.009171 3.53218 3.01922 3.17999 0.045672 -0.031839 0.008769 15.07212 3.01922 6.13797 -0.045672 -0.031839 -0.008769 24.77101 5.10971 6.14053 -0.045672 0.031839 -0.008769 13.23107 5.10971 3.18255 0.045672 0.031839 0.008769 11.92989 -0.00000 7.85160 -0.015351 -0.000000 -0.015619 6.67441 -0.00000 1.46635 0.015351 0.000000 0.015619 1.65953 -0.00000 2.29770 0.071863 -0.000000 0.001929 16.94477 -0.00000 7.02026 -0.071863 -0.000000 -0.001929 0.30175 -0.00000 3.07893 0.129479 -0.000000 0.057460 18.30255 -0.00000 6.23903 -0.129479 -0.000000 -0.057460 10.53101 -0.00000 7.16356 0.138966 -0.000000 0.031696 8.07329 -0.00000 2.15440 -0.138966 -0.000000 -0.031696 8.99701 -0.00000 7.54135 0.024498 -0.000000 0.021423 9.60728 -0.00000 1.77661 -0.024498 -0.000000 -0.021423 4.23217 2.47195 6.79244 -0.083598 0.065704 -0.091020 14.37213 2.47195 2.52552 0.083598 0.065704 0.091020 24.07102 5.65699 2.52808 0.083598 -0.065704 0.091020 13.93106 5.65699 6.79499 -0.083598 -0.065704 -0.091020 3.03406 2.03130 5.85945 -0.076782 -0.048039 -0.043592 15.57024 2.03130 3.45851 0.076782 -0.048039 0.043592 25.26913 6.09763 3.46107 0.076782 0.048039 0.043592 12.73295 6.09763 5.86201 -0.076782 0.048039 -0.043592 20.74448 5.95550 1.37751 -0.022215 -0.006632 -0.014142 17.25761 5.95550 7.94557 0.022215 -0.006632 0.014142 7.55871 2.17344 7.94301 0.022215 0.006632 0.014142 11.04558 2.17344 1.37495 -0.022215 0.006632 -0.014142 19.46277 6.43381 2.16892 0.056922 -0.044336 0.018095 18.53931 6.43381 7.15415 -0.056922 -0.044336 -0.018095 8.84042 1.69512 7.15160 -0.056922 0.044336 -0.018095 9.76388 1.69512 2.16636 0.056922 0.044336 0.018095 20.10033 1.75726 6.05291 0.020118 -0.027479 -0.043492 17.90176 1.75726 3.27017 -0.020118 -0.027479 0.043492 8.20286 6.37168 3.26761 -0.020118 0.027479 0.043492 10.40144 6.37168 6.05035 0.020118 0.027479 -0.043492 18.70495 1.68909 6.75171 0.053070 -0.040937 0.048201 19.29714 1.68909 2.57137 -0.053070 -0.040937 -0.048201 9.59824 6.43985 2.56881 -0.053070 0.040937 -0.048201 9.00606 6.43985 6.74915 0.053070 0.040937 0.048201 3.64455 2.04126 3.08817 0.003487 -0.013779 0.012176 14.95975 2.04126 6.22979 -0.003487 -0.013779 -0.012176 24.65864 6.08767 6.23235 -0.003487 0.013779 -0.012176 13.34344 6.08767 3.09072 0.003487 0.013779 0.012176 22.08513 3.21360 2.70656 -0.047150 -0.005845 -0.017715 15.91695 3.21360 6.61651 0.047150 -0.005845 0.017715 6.21806 4.91534 6.61395 0.047150 0.005845 0.017715 12.38624 4.91534 2.70400 -0.047150 0.005845 -0.017715 12.85379 -0.00000 7.48790 0.015493 -0.000000 0.011787 5.75051 -0.00000 1.83006 -0.015493 -0.000000 -0.011787 11.97844 -0.00000 8.83486 0.003980 -0.000000 -0.010399 6.62586 -0.00000 0.48310 -0.003980 -0.000000 0.010399 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7896818726 eV energy without entropy= -676.7896818726 energy(sigma->0) = -676.78968187 d Force = 0.5611907E-02[ 0.515E-02, 0.608E-02] d Energy = 0.5596352E-02 0.156E-04 d Force = 0.6294807E+00[ 0.629E+00, 0.630E+00] d Ewald =-0.8129247E+00 0.144E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005596 1 .order -0.005710 -0.006170 -0.005251 (g-gl).g = 0.563E-01 g.g = 0.527E-01 gl.gl = 0.470E-01 g(Force) = 0.521E-01 g(Stress)= 0.567E-03 ortho =-0.201E-02 gamma = 1.19742 trial = 0.12269 opt step = 0.49076 (harmonic = 0.82375) maximal distance =0.01026888 next E = -676.804797 (d E = -0.02071) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.9090938E-02 (-0.2174254E+00) number of electron 560.0000089 magnetization augmentation part 35.0643977 magnetization free energy = -0.676798570522E+03 energy without entropy= -0.676798570522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2120224E-02 (-0.4878646E-02) number of electron 560.0000089 magnetization augmentation part 35.0465290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0729 1.0729 free energy = -0.676800690745E+03 energy without entropy= -0.676800690745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.5763074E-03 (-0.2038524E-03) number of electron 560.0000089 magnetization augmentation part 35.0465290 magnetization free energy = -0.676800114438E+03 energy without entropy= -0.676800114438E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0230 2 -35.0230 3 -34.7726 4 -34.7726 5 -34.6631 6 -34.6631 7 -34.6631 8 -34.6631 9 -38.9596 10 -39.2633 11 -38.6620 12 -38.6620 13 -38.5631 14 -38.5631 15 -38.5631 16 -38.5631 17 -94.7815 18 -94.7814 19 -94.7815 20 -94.7814 21 -94.6283 22 -94.6283 23 -94.6283 24 -94.6283 25 -93.7093 26 -93.7093 27 -93.4139 28 -93.4139 29 -93.1416 30 -93.1415 31 -93.1416 32 -93.1415 33 -74.2250 34 -74.2250 35 -74.2250 36 -74.2250 37 -74.3064 38 -74.3064 39 -74.3064 40 -74.3064 41 -74.3629 42 -74.3629 43 -74.3629 44 -74.3629 45 -74.4543 46 -74.4544 47 -74.4543 48 -74.4544 49 -74.3656 50 -74.3657 51 -74.3656 52 -74.3657 53 -74.3609 54 -74.3609 55 -74.3609 56 -74.3609 57 -74.4076 58 -74.4075 59 -74.4076 60 -74.4075 61 -74.0095 62 -74.0095 63 -74.0095 64 -74.0095 65 -75.8602 66 -75.8602 67 -75.4308 68 -75.4308 69 -74.9814 70 -74.9815 71 -74.9814 72 -74.9815 73 -74.5520 74 -74.5520 75 -74.5520 76 -74.5520 77 -74.8405 78 -74.8404 79 -74.8405 80 -74.8404 81 -74.8049 82 -74.8049 83 -74.8049 84 -74.8049 85 -75.0905 86 -75.0905 87 -38.9064 88 -38.9064 89 -39.6719 90 -39.6719 91 -38.0808 92 -38.0808 93 -39.5512 94 -39.5512 95 -38.0119 96 -38.0119 97 -38.0119 98 -38.0119 99 -38.5509 100 -38.5510 101 -38.5509 102 -38.5510 103 -37.8071 104 -37.8077 105 -37.8071 106 -37.8077 107 -38.3861 108 -38.3860 109 -38.3861 110 -38.3860 111 -38.4247 112 -38.4250 113 -38.4247 114 -38.4250 115 -38.5596 116 -38.5595 117 -38.5596 118 -38.5595 119 -38.3103 120 -38.3103 121 -38.3103 122 -38.3103 123 -37.9882 124 -37.9879 125 -37.9882 126 -37.9879 127 -38.5037 128 -38.5037 129 -38.5859 130 -38.5859 E-fermi : -0.0779 XC(G=0): -8.7260 alpha+bet : -8.0179 Fermi energy: -0.0779051728 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7571 2.00000 2 -27.7571 2.00000 3 -27.5228 2.00000 4 -27.5227 2.00000 5 -27.4091 2.00000 6 -27.4090 2.00000 7 -27.4005 2.00000 8 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0.032553 19.25642 2.24461 6.16118 0.003657 0.005751 -0.000112 18.75111 2.24461 3.16420 -0.003657 0.005751 0.000112 9.05079 5.88526 3.16182 -0.003657 -0.005751 0.000112 9.55609 5.88526 6.15880 0.003657 -0.005751 -0.000112 3.53302 3.01817 3.17998 0.028486 0.004900 0.014890 15.07385 3.01817 6.14063 -0.028486 0.004900 -0.014890 24.77418 5.11170 6.14301 -0.028486 -0.004900 -0.014890 13.23335 5.11170 3.18236 0.028486 -0.004900 0.014890 11.93199 -0.00000 7.85359 -0.021195 -0.000000 -0.018645 6.67489 -0.00000 1.46703 0.021195 -0.000000 0.018645 1.66171 -0.00000 2.29813 0.075981 -0.000000 -0.010686 16.94516 -0.00000 7.02249 -0.075981 -0.000000 0.010686 0.30944 -0.00000 3.08352 0.106542 -0.000000 0.083990 18.29744 -0.00000 6.23710 -0.106542 -0.000000 -0.083990 10.53510 -0.00000 7.16555 0.147719 -0.000000 0.043823 8.07178 -0.00000 2.15507 -0.147719 -0.000000 -0.043823 9.00018 -0.00000 7.54302 0.034386 -0.000000 0.024431 9.60670 -0.00000 1.77760 -0.034386 -0.000000 -0.024431 4.23241 2.47289 6.79446 -0.088340 0.059695 -0.092730 14.37447 2.47289 2.52615 0.088340 0.059695 0.092730 24.07480 5.65697 2.52854 0.088340 -0.059695 0.092730 13.93273 5.65697 6.79684 -0.088340 -0.059695 -0.092730 3.03248 2.03182 5.86029 -0.035395 -0.000679 -0.020954 15.57440 2.03182 3.46033 0.035395 -0.000679 0.020954 25.27473 6.09804 3.46271 0.035395 0.000679 0.020954 12.73280 6.09804 5.86267 -0.035395 0.000679 -0.020954 20.74854 5.95642 1.37676 -0.028926 -0.005282 -0.008822 17.25899 5.95642 7.94862 0.028926 -0.005282 0.008822 7.55866 2.17345 7.94624 0.028926 0.005282 0.008822 11.04821 2.17345 1.37438 -0.028926 0.005282 -0.008822 19.46874 6.43352 2.17309 0.054499 -0.030298 0.023503 18.53879 6.43352 7.15229 -0.054499 -0.030298 -0.023503 8.83847 1.69635 7.14991 -0.054499 0.030298 -0.023503 9.76841 1.69635 2.17071 0.054499 0.030298 0.023503 20.10235 1.75724 6.05256 0.006264 -0.012676 -0.045371 17.90518 1.75724 3.27282 -0.006264 -0.012676 0.045371 8.20485 6.37263 3.27044 -0.006264 0.012676 0.045371 10.40203 6.37263 6.05018 0.006264 0.012676 -0.045371 18.71126 1.68679 6.75704 0.034150 -0.052576 0.059179 19.29627 1.68679 2.56834 -0.034150 -0.052576 -0.059179 9.59594 6.44308 2.56596 -0.034150 0.052576 -0.059179 9.01094 6.44308 6.75466 0.034150 0.052576 0.059179 3.64556 2.04053 3.09033 0.000793 -0.031362 0.004372 14.96131 2.04053 6.23029 -0.000793 -0.031362 -0.004372 24.66164 6.08933 6.23267 -0.000793 0.031362 -0.004372 13.34589 6.08933 3.09271 0.000793 0.031362 0.004372 22.08726 3.21273 2.70736 -0.012574 -0.018039 -0.005001 15.92027 3.21273 6.61802 0.012574 -0.018039 0.005001 6.21994 4.91713 6.61564 0.012574 0.018039 0.005001 12.38694 4.91713 2.70498 -0.012574 0.018039 -0.005001 12.85575 -0.00000 7.49078 0.032654 -0.000000 0.001186 5.75113 -0.00000 1.82984 -0.032654 -0.000000 -0.001186 11.98052 -0.00000 8.83634 0.000727 -0.000000 0.011826 6.62636 -0.00000 0.48428 -0.000727 -0.000000 -0.011826 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8001144378 eV energy without entropy= -676.8001144378 energy(sigma->0) = -676.80011444 d Force = 0.1082201E-01[ 0.620E-02, 0.154E-01] d Energy = 0.1043257E-01 0.389E-03 d Force = 0.1881267E+01[ 0.188E+01, 0.189E+01] d Ewald =-0.2444767E+01 0.433E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1567786E-01 (-0.8685215E+00) number of electron 560.0000031 magnetization augmentation part 35.0664918 magnetization free energy = -0.676785012887E+03 energy without entropy= -0.676785012887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.8746913E-02 (-0.1949466E-01) number of electron 560.0000032 magnetization augmentation part 35.0309934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0757 1.0757 free energy = -0.676793759801E+03 energy without entropy= -0.676793759801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1960939E-02 (-0.9270776E-03) number of electron 560.0000032 magnetization augmentation part 35.0228709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3572 1.1440 1.5704 free energy = -0.676791798862E+03 energy without entropy= -0.676791798862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.3234738E-03 (-0.3128172E-03) number of electron 560.0000032 magnetization augmentation part 35.0228709 magnetization free energy = -0.676791475388E+03 energy without entropy= -0.676791475388E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0365 2 -35.0365 3 -34.7793 4 -34.7793 5 -34.6521 6 -34.6521 7 -34.6521 8 -34.6521 9 -38.9946 10 -39.2918 11 -38.6919 12 -38.6919 13 -38.5719 14 -38.5719 15 -38.5719 16 -38.5719 17 -94.7882 18 -94.7881 19 -94.7882 20 -94.7881 21 -94.6394 22 -94.6394 23 -94.6394 24 -94.6394 25 -93.7085 26 -93.7085 27 -93.4295 28 -93.4295 29 -93.1422 30 -93.1422 31 -93.1422 32 -93.1422 33 -74.2138 34 -74.2138 35 -74.2138 36 -74.2138 37 -74.3147 38 -74.3147 39 -74.3147 40 -74.3147 41 -74.3385 42 -74.3386 43 -74.3385 44 -74.3386 45 -74.4953 46 -74.4953 47 -74.4953 48 -74.4953 49 -74.3911 50 -74.3911 51 -74.3911 52 -74.3911 53 -74.3923 54 -74.3923 55 -74.3923 56 -74.3923 57 -74.4209 58 -74.4209 59 -74.4209 60 -74.4209 61 -74.0092 62 -74.0093 63 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2.00000 152 -5.2468 2.00000 153 -5.1512 2.00000 154 -5.1418 2.00000 155 -4.8257 2.00000 156 -4.7744 2.00000 157 -4.7283 2.00000 158 -4.5396 2.00000 159 -4.5306 2.00000 160 -4.4972 2.00000 161 -4.4588 2.00000 162 -4.3230 2.00000 163 -4.3015 2.00000 164 -4.2210 2.00000 165 -4.1318 2.00000 166 -4.0958 2.00000 167 -4.0116 2.00000 168 -3.9373 2.00000 169 -3.8220 2.00000 170 -3.6463 2.00000 171 -3.5632 2.00000 172 -3.5391 2.00000 173 -3.4147 2.00000 174 -3.4089 2.00000 175 -3.3949 2.00000 176 -3.3849 2.00000 177 -3.3831 2.00000 178 -3.3100 2.00000 179 -3.3057 2.00000 180 -3.2532 2.00000 181 -3.2186 2.00000 182 -3.1712 2.00000 183 -3.1626 2.00000 184 -3.1602 2.00000 185 -3.1521 2.00000 186 -3.1109 2.00000 187 -3.0694 2.00000 188 -3.0543 2.00000 189 -3.0229 2.00000 190 -2.9601 2.00000 191 -2.9208 2.00000 192 -2.9135 2.00000 193 -2.9118 2.00000 194 -2.9083 2.00000 195 -2.8389 2.00000 196 -2.8188 2.00000 197 -2.8013 2.00000 198 -2.7520 2.00000 199 -2.7153 2.00000 200 -2.6901 2.00000 201 -2.6576 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2.00000 252 -0.9240 2.00000 253 -0.9147 2.00000 254 -0.8977 2.00000 255 -0.8946 2.00000 256 -0.8838 2.00000 257 -0.8342 2.00000 258 -0.8267 2.00000 259 -0.8190 2.00000 260 -0.8183 2.00000 261 -0.8110 2.00000 262 -0.7903 2.00000 263 -0.7606 2.00000 264 -0.7527 2.00000 265 -0.7088 2.00000 266 -0.7028 2.00000 267 -0.6924 2.00000 268 -0.6652 2.00000 269 -0.6409 2.00000 270 -0.6390 2.00000 271 -0.6340 2.00000 272 -0.6241 2.00000 273 -0.5853 2.00000 274 -0.5730 2.00000 275 -0.5258 2.00000 276 -0.4884 2.00000 277 -0.4859 2.00000 278 -0.4791 2.00000 279 -0.3682 2.00000 280 -0.3550 2.00000 281 4.6822 0.00000 282 5.5631 0.00000 283 5.9963 0.00000 284 6.3652 0.00000 285 6.3852 0.00000 286 6.6767 0.00000 287 6.7403 0.00000 288 6.8111 0.00000 289 6.8239 0.00000 290 6.8503 0.00000 291 7.1907 0.00000 292 7.1994 0.00000 293 7.2209 0.00000 294 7.3202 0.00000 295 7.4206 0.00000 296 7.4672 0.00000 297 7.5929 0.00000 298 7.6069 0.00000 299 7.6771 0.00000 300 7.7294 0.00000 301 7.8008 0.00000 302 7.8610 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-0.048227 17.91203 1.75720 3.27814 0.025372 0.019700 0.048227 8.20883 6.37452 3.27611 0.025372 -0.019700 0.048227 10.40321 6.37452 6.04982 -0.025372 -0.019700 -0.048227 18.72390 1.68219 6.76771 -0.002202 -0.074585 0.080164 19.29453 1.68219 2.56228 0.002202 -0.074585 -0.080164 9.59134 6.44954 2.56025 0.002202 0.074585 -0.080164 9.02070 6.44954 6.76568 -0.002202 0.074585 0.080164 3.64760 2.03908 3.09466 -0.003588 -0.068441 -0.011596 14.96444 2.03908 6.23127 0.003588 -0.068441 0.011596 24.66763 6.09265 6.23330 0.003588 0.068441 0.011596 13.35080 6.09265 3.09669 -0.003588 0.068441 -0.011596 22.09152 3.21100 2.70895 0.056982 -0.041671 0.020142 15.92691 3.21100 6.62104 -0.056982 -0.041671 -0.020142 6.22371 4.92073 6.61901 -0.056982 0.041671 -0.020142 12.38833 4.92073 2.70692 0.056982 0.041671 0.020142 12.85966 -0.00000 7.49653 0.065474 0.000000 -0.019672 5.75238 -0.00000 1.82941 -0.065474 0.000000 0.019672 11.98468 -0.00000 8.83931 -0.005789 0.000000 0.053894 6.62736 -0.00000 0.48662 0.005789 0.000000 -0.053894 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7914753885 eV energy without entropy= -676.7914753885 energy(sigma->0) = -676.79147539 d Force =-0.8143646E-02[-0.287E-01, 0.124E-01] d Energy =-0.8639049E-02 0.495E-03 d Force = 0.3730151E+01[ 0.371E+01, 0.375E+01] d Ewald =-0.4916572E+01 0.865E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5802211E-02 (-0.4518205E+00) number of electron 560.0000070 magnetization augmentation part 35.0148379 magnetization free energy = -0.676797601073E+03 energy without entropy= -0.676797601073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.5270338E-02 (-0.1056531E-01) number of electron 560.0000070 magnetization augmentation part 35.0433871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0302 1.0302 free energy = -0.676802871410E+03 energy without entropy= -0.676802871410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1102864E-02 (-0.4105452E-03) number of electron 560.0000070 magnetization augmentation part 35.0486559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3456 1.1923 1.4989 free energy = -0.676801768547E+03 energy without entropy= -0.676801768547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.2314448E-03 (-0.1396676E-03) number of electron 560.0000070 magnetization augmentation part 35.0486559 magnetization free energy = -0.676801537102E+03 energy without entropy= -0.676801537102E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0273 2 -35.0273 3 -34.7724 4 -34.7724 5 -34.6499 6 -34.6499 7 -34.6499 8 -34.6499 9 -38.9757 10 -39.2764 11 -38.6729 12 -38.6729 13 -38.5649 14 -38.5649 15 -38.5649 16 -38.5649 17 -94.7835 18 -94.7835 19 -94.7835 20 -94.7835 21 -94.6303 22 -94.6303 23 -94.6303 24 -94.6303 25 -93.7074 26 -93.7074 27 -93.4213 28 -93.4213 29 -93.1396 30 -93.1396 31 -93.1396 32 -93.1396 33 -74.2258 34 -74.2258 35 -74.2258 36 -74.2258 37 -74.3142 38 -74.3143 39 -74.3142 40 -74.3143 41 -74.3544 42 -74.3545 43 -74.3544 44 -74.3545 45 -74.4695 46 -74.4695 47 -74.4695 48 -74.4695 49 -74.3761 50 -74.3761 51 -74.3761 52 -74.3761 53 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7.4932 0.00000 297 7.6123 0.00000 298 7.6136 0.00000 299 7.7066 0.00000 300 7.7420 0.00000 301 7.8158 0.00000 302 7.8732 0.00000 303 7.8984 0.00000 304 7.9316 0.00000 305 7.9374 0.00000 306 7.9655 0.00000 307 8.0835 0.00000 308 8.0857 0.00000 309 8.1010 0.00000 310 8.1341 0.00000 311 8.1730 0.00000 312 8.2414 0.00000 313 8.2435 0.00000 314 8.2451 0.00000 315 8.3278 0.00000 316 8.3609 0.00000 317 8.3900 0.00000 318 8.3975 0.00000 319 8.4105 0.00000 320 8.4186 0.00000 321 8.4352 0.00000 322 8.4454 0.00000 323 8.5658 0.00000 324 8.6080 0.00000 325 8.6154 0.00000 326 8.6564 0.00000 327 8.6602 0.00000 328 8.6611 0.00000 329 8.7203 0.00000 330 8.8054 0.00000 331 8.8557 0.00000 332 8.8596 0.00000 333 8.8743 0.00000 334 8.9214 0.00000 335 8.9284 0.00000 336 9.0126 0.00000 337 9.0365 0.00000 338 9.0689 0.00000 339 9.0714 0.00000 340 9.1082 0.00000 341 9.1135 0.00000 342 9.1335 0.00000 343 9.1726 0.00000 344 9.1755 0.00000 345 9.2455 0.00000 346 9.2465 0.00000 347 9.2573 0.00000 348 9.3201 0.00000 349 9.3710 0.00000 350 9.3712 0.00000 351 9.3830 0.00000 352 9.4283 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.7612 2.00000 2 -27.7612 2.00000 3 -27.5225 2.00000 4 -27.5225 2.00000 5 -27.3958 2.00000 6 -27.3958 2.00000 7 -27.3872 2.00000 8 -27.3872 2.00000 9 -23.2978 2.00000 10 -23.2876 2.00000 11 -23.2346 2.00000 12 -23.2283 2.00000 13 -23.0918 2.00000 14 -23.0822 2.00000 15 -23.0337 2.00000 16 -23.0281 2.00000 17 -20.5586 2.00000 18 -20.5487 2.00000 19 -20.2851 2.00000 20 -20.2698 2.00000 21 -19.6427 2.00000 22 -19.6405 2.00000 23 -19.6131 2.00000 24 -19.5978 2.00000 25 -19.5815 2.00000 26 -19.5770 2.00000 27 -19.5480 2.00000 28 -19.5419 2.00000 29 -19.5232 2.00000 30 -19.5205 2.00000 31 -19.4690 2.00000 32 -19.4600 2.00000 33 -19.4100 2.00000 34 -19.4054 2.00000 35 -19.3146 2.00000 36 -19.3057 2.00000 37 -19.2136 2.00000 38 -19.1975 2.00000 39 -19.1148 2.00000 40 -19.0844 2.00000 41 -19.0687 2.00000 42 -19.0384 2.00000 43 -19.0097 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0.320E-11 0.447E-11 -.343E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.14930 -0.00000 3.93561 0.006006 -0.000000 0.000185 5.45903 -0.00000 5.38650 -0.006006 -0.000000 -0.000185 3.01388 -0.00000 8.68963 -0.013790 -0.000000 -0.010410 15.59444 -0.00000 0.63248 0.013790 -0.000000 0.010410 22.48169 5.00862 7.91814 0.007306 0.004319 -0.005372 15.52890 5.00862 1.40853 -0.007306 0.004319 0.005372 5.82777 3.12177 1.40625 -0.007306 -0.004319 0.005372 12.78056 3.12177 7.91586 0.007306 -0.004319 -0.005372 9.30416 -0.00000 4.66106 0.000000 -0.000000 -0.000000 0.00000 -0.00000 0.00000 0.000000 -0.000000 -0.000000 4.45360 4.06519 4.65992 0.000000 -0.000000 -0.000000 14.15473 4.06519 4.66220 0.000000 -0.000000 -0.000000 19.18910 4.05716 2.31769 -0.000065 -0.004116 -0.005812 18.82149 4.05716 7.00898 0.000065 -0.004116 0.005812 9.12036 4.07322 7.00670 0.000065 0.004116 0.005812 9.48797 4.07322 2.31541 -0.000065 0.004116 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0.004214 11.98169 -0.00000 8.83718 -0.000749 -0.000000 0.023151 6.62664 -0.00000 0.48493 0.000749 -0.000000 -0.023151 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8015371021 eV energy without entropy= -676.8015371021 energy(sigma->0) = -676.80153710 d Force = 0.9289846E-02[-0.204E-02, 0.206E-01] d Energy = 0.1006171E-01-0.772E-03 d Force =-0.2677519E+01[-0.269E+01,-0.267E+01] d Ewald = 0.3539887E+01-0.622E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.6544019E-02 (-0.3910969E-01) number of electron 560.0000059 magnetization augmentation part 35.0488937 magnetization free energy = -0.676808312566E+03 energy without entropy= -0.676808312566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.7705939E-03 (-0.1024014E-02) number of electron 560.0000059 magnetization augmentation part 35.0487090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1231 1.1231 free energy = -0.676809083160E+03 energy without entropy= -0.676809083160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1185322E-03 (-0.3751480E-04) number of electron 560.0000059 magnetization augmentation part 35.0487090 magnetization free energy = -0.676808964628E+03 energy without entropy= -0.676808964628E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0257 2 -35.0257 3 -34.7724 4 -34.7724 5 -34.6514 6 -34.6514 7 -34.6514 8 -34.6514 9 -38.9679 10 -39.2798 11 -38.6739 12 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14.96301 2.03899 6.22925 0.000544 -0.025288 0.000059 24.66500 6.09022 6.23106 0.000544 0.025288 0.000059 13.34850 6.09022 3.09353 -0.000544 0.025288 -0.000059 22.08999 3.21105 2.70679 0.018294 -0.024842 0.006784 15.92351 3.21105 6.61779 -0.018294 -0.024842 -0.006784 6.22152 4.91816 6.61599 -0.018294 0.024842 -0.006784 12.38800 4.91816 2.70499 0.018294 0.024842 0.006784 12.85817 -0.00000 7.49178 0.023797 -0.000000 -0.003635 5.75135 -0.00000 1.82919 -0.023797 -0.000000 0.003635 11.98247 -0.00000 8.83623 -0.006282 -0.000000 0.018820 6.62705 -0.00000 0.48474 0.006282 -0.000000 -0.018820 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8089646279 eV energy without entropy= -676.8089646279 energy(sigma->0) = -676.80896463 d Force = 0.7131754E-02[ 0.517E-02, 0.909E-02] d Energy = 0.7427526E-02-0.296E-03 d Force =-0.4891595E+01[-0.490E+01,-0.488E+01] d Ewald =-0.4052541E+01-0.839E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007428 1 .order -0.007554 -0.009518 -0.005591 (g-gl).g = 0.289E-01 g.g = 0.389E-01 gl.gl = 0.527E-01 g(Force) = 0.361E-01 g(Stress)= 0.280E-02 ortho = 0.203E-02 gamma = 0.54927 trial = 0.23765 opt step = 0.57595 (harmonic = 0.57595) maximal distance =0.00929384 next E = -676.813071 (d E = -0.01153) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2585945E-02 (-0.7838694E-01) number of electron 560.0000043 magnetization augmentation part 35.0559377 magnetization free energy = -0.676811669105E+03 energy without entropy= -0.676811669105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1461505E-02 (-0.1968497E-02) number of electron 560.0000043 magnetization augmentation part 35.0555514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2064 1.2064 free energy = -0.676813130610E+03 energy without entropy= -0.676813130610E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2254309E-03 (-0.7339736E-04) number of electron 560.0000043 magnetization augmentation part 35.0555514 magnetization free energy = -0.676812905179E+03 energy without entropy= -0.676812905179E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0233 2 -35.0233 3 -34.7723 4 -34.7723 5 -34.6509 6 -34.6509 7 -34.6509 8 -34.6509 9 -38.9544 10 -39.2877 11 -38.6780 12 -38.6780 13 -38.5701 14 -38.5701 15 -38.5701 16 -38.5701 17 -94.7762 18 -94.7762 19 -94.7762 20 -94.7762 21 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0.000997 22.09218 3.20935 2.70536 0.033017 -0.024501 0.013345 15.92546 3.20935 6.61626 -0.033017 -0.024501 -0.013345 6.22225 4.91818 6.61513 -0.033017 0.024501 -0.013345 12.38896 4.91818 2.70422 0.033017 0.024501 0.013345 12.86005 -0.00000 7.49091 -0.002478 0.000000 -0.002300 5.75117 -0.00000 1.82844 0.002478 0.000000 0.002300 11.98359 -0.00000 8.83489 -0.013900 0.000000 0.013245 6.62762 -0.00000 0.48446 0.013900 0.000000 -0.013245 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8129051790 eV energy without entropy= -676.8129051790 energy(sigma->0) = -676.81290518 d Force = 0.3502736E-02[-0.360E-03, 0.737E-02] d Energy = 0.3940551E-02-0.438E-03 d Force =-0.6996807E+01[-0.702E+01,-0.698E+01] d Ewald =-0.5801105E+01-0.120E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.6985971E-02 (-0.4701394E-01) number of electron 560.0000041 magnetization augmentation part 35.0608841 magnetization free energy = -0.676820116581E+03 energy without entropy= -0.676820116581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.6345168E-03 (-0.1132820E-02) number of electron 560.0000041 magnetization augmentation part 35.0597842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1010 1.1010 free energy = -0.676820751098E+03 energy without entropy= -0.676820751098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1626142E-03 (-0.4849755E-04) number of electron 560.0000041 magnetization augmentation part 35.0597842 magnetization free energy = -0.676820588484E+03 energy without entropy= -0.676820588484E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0236 2 -35.0236 3 -34.7734 4 -34.7734 5 -34.6511 6 -34.6511 7 -34.6511 8 -34.6511 9 -38.9494 10 -39.2973 11 -38.6778 12 -38.6778 13 -38.5708 14 -38.5708 15 -38.5708 16 -38.5708 17 -94.7748 18 -94.7747 19 -94.7748 20 -94.7747 21 -94.6188 22 -94.6188 23 -94.6188 24 -94.6188 25 -93.7256 26 -93.7256 27 -93.4295 28 -93.4295 29 -93.1219 30 -93.1218 31 -93.1219 32 -93.1218 33 -74.2158 34 -74.2158 35 -74.2158 36 -74.2158 37 -74.3017 38 -74.3017 39 -74.3017 40 -74.3017 41 -74.3607 42 -74.3607 43 -74.3607 44 -74.3607 45 -74.4479 46 -74.4479 47 -74.4479 48 -74.4479 49 -74.3667 50 -74.3668 51 -74.3667 52 -74.3668 53 -74.3678 54 -74.3678 55 -74.3678 56 -74.3678 57 -74.4102 58 -74.4101 59 -74.4102 60 -74.4101 61 -74.0019 62 -74.0019 63 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----------------------------------------------------------------------------------- 13.15616 -0.00000 3.93316 -0.001041 0.000000 -0.003757 5.45898 -0.00000 5.38461 0.001041 0.000000 0.003757 3.01032 -0.00000 8.68621 -0.010438 0.000000 -0.013045 15.60481 -0.00000 0.63156 0.010438 -0.000000 0.013045 22.48987 5.00650 7.91309 0.008360 0.006140 -0.000539 15.53654 5.00650 1.40543 -0.008360 0.006140 0.000539 5.83090 3.11889 1.40505 -0.008360 -0.006140 0.000539 12.78423 3.11889 7.91272 0.008360 -0.006140 -0.000539 9.30757 -0.00000 4.65889 0.000000 0.000000 -0.000000 0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.45475 4.06269 4.65870 0.000000 0.000000 -0.000000 14.16039 4.06269 4.65907 0.000000 0.000000 -0.000000 19.19849 4.05416 2.31392 0.002050 0.001621 -0.010905 18.82792 4.05416 7.00460 -0.002050 0.001621 0.010905 9.12228 4.07122 7.00422 -0.002050 -0.001621 0.010905 9.49285 4.07122 2.31355 0.002050 -0.001621 -0.010905 20.90711 5.42602 4.82070 0.043790 0.009592 0.015831 17.11930 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-0.030426 20.49421 4.37268 3.88619 -0.018128 0.008111 0.017980 17.53220 4.37268 5.43234 0.018128 0.008111 -0.017980 7.82656 3.75270 5.43196 0.018128 -0.008111 -0.017980 10.78858 3.75270 3.88581 -0.018128 -0.008111 0.017980 20.35632 5.17414 6.17227 -0.065189 -0.032977 0.029110 17.67009 5.17414 3.14625 0.065189 -0.032977 -0.029110 7.96445 2.95124 3.14587 0.065189 0.032977 -0.029110 10.65068 2.95124 6.17190 -0.065189 0.032977 0.029110 20.47698 6.76844 4.34007 -0.031875 -0.045956 -0.012728 17.54943 6.76844 4.97845 0.031875 -0.045956 0.012728 7.84379 1.35695 4.97808 0.031875 0.045956 0.012728 10.77134 1.35695 4.33969 -0.031875 0.045956 -0.012728 20.05151 1.36984 8.98684 -0.054124 0.005519 -0.003786 17.97490 1.36984 0.33169 0.054124 0.005519 0.003786 8.26926 6.75554 0.33131 0.054124 -0.005519 0.003786 10.34587 6.75554 8.98646 -0.054124 -0.005519 -0.003786 20.81277 2.95450 1.51926 -0.065600 0.038011 0.043411 17.21364 2.95450 7.79926 0.065600 0.038011 -0.043411 7.50800 5.17088 7.79888 0.065600 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0.000824 -0.046526 17.91579 1.75570 3.27515 0.001114 0.000824 0.046526 8.21016 6.36968 3.27478 0.001114 -0.000824 0.046526 10.40498 6.36968 6.04300 -0.001114 -0.000824 -0.046526 18.72806 1.67896 6.76279 0.055723 -0.020012 0.021076 19.29835 1.67896 2.55573 -0.055723 -0.020012 -0.021076 9.59271 6.44642 2.55536 -0.055723 0.020012 -0.021076 9.02243 6.44642 6.76241 0.055723 0.020012 0.021076 3.64788 2.03607 3.09204 -0.000362 0.009399 0.001199 14.96726 2.03607 6.22574 0.000362 0.009399 -0.001199 24.67290 6.08931 6.22611 0.000362 -0.009399 -0.001199 13.35351 6.08931 3.09241 -0.000362 -0.009399 0.001199 22.09760 3.20755 2.70387 0.027942 -0.020037 0.009441 15.92881 3.20755 6.61465 -0.027942 -0.020037 -0.009441 6.22317 4.91783 6.61428 -0.027942 0.020037 -0.009441 12.39197 4.91783 2.70349 0.027942 0.020037 0.009441 12.86315 -0.00000 7.48996 -0.014191 0.000000 0.000066 5.75199 -0.00000 1.82781 0.014191 -0.000000 -0.000066 11.98588 -0.00000 8.83387 -0.016061 -0.000000 -0.003918 6.62926 -0.00000 0.48391 0.016061 0.000000 0.003918 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8205884838 eV energy without entropy= -676.8205884838 energy(sigma->0) = -676.82058848 d Force = 0.7088061E-02[ 0.630E-02, 0.788E-02] d Energy = 0.7683305E-02-0.595E-03 d Force =-0.2040047E+01[-0.204E+01,-0.204E+01] d Ewald =-0.1254182E+01-0.786E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007683 1 .order -0.007847 -0.008802 -0.006891 (g-gl).g = 0.354E-01 g.g = 0.362E-01 gl.gl = 0.389E-01 g(Force) = 0.339E-01 g(Stress)= 0.226E-02 ortho = 0.688E-03 gamma = 0.91004 trial = 0.23930 opt step = 0.95722 (harmonic = 1.10212) maximal distance =0.01915457 next E = -676.833175 (d E = -0.02027) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5920715E-02 (-0.4232134E+00) number of electron 560.0000036 magnetization augmentation part 35.0641818 magnetization free energy = -0.676826671813E+03 energy without entropy= -0.676826671813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.5630552E-02 (-0.1007014E-01) number of electron 560.0000036 magnetization augmentation part 35.0638630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1029 1.1029 free energy = -0.676832302365E+03 energy without entropy= -0.676832302365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1471377E-02 (-0.5093624E-03) number of electron 560.0000036 magnetization augmentation part 35.0671919 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 1.1392 1.7012 free energy = -0.676830830988E+03 energy without entropy= -0.676830830988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.2992593E-03 (-0.1661107E-03) number of electron 560.0000036 magnetization augmentation part 35.0671919 magnetization free energy = -0.676830531729E+03 energy without entropy= -0.676830531729E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0275 2 -35.0275 3 -34.7768 4 -34.7768 5 -34.6519 6 -34.6518 7 -34.6519 8 -34.6518 9 -38.9540 10 -39.3300 11 -38.6661 12 -38.6661 13 -38.5718 14 -38.5718 15 -38.5718 16 -38.5718 17 -94.7733 18 -94.7732 19 -94.7733 20 -94.7732 21 -94.6113 22 -94.6114 23 -94.6113 24 -94.6114 25 -93.7338 26 -93.7338 27 -93.4249 28 -93.4249 29 -93.1264 30 -93.1263 31 -93.1264 32 -93.1263 33 -74.2293 34 -74.2293 35 -74.2293 36 -74.2293 37 -74.2985 38 -74.2986 39 -74.2985 40 -74.2986 41 -74.3577 42 -74.3578 43 -74.3577 44 -74.3578 45 -74.4585 46 -74.4585 47 -74.4585 48 -74.4585 49 -74.3765 50 -74.3765 51 -74.3765 52 -74.3765 53 -74.3488 54 -74.3488 55 -74.3488 56 -74.3488 57 -74.3969 58 -74.3968 59 -74.3969 60 -74.3968 61 -73.9874 62 -73.9874 63 -73.9874 64 -73.9874 65 -75.8697 66 -75.8697 67 -75.3553 68 -75.3553 69 -74.9937 70 -74.9937 71 -74.9937 72 -74.9937 73 -74.5513 74 -74.5514 75 -74.5513 76 -74.5514 77 -74.8562 78 -74.8560 79 -74.8562 80 -74.8560 81 -74.7996 82 -74.7995 83 -74.7996 84 -74.7995 85 -75.1173 86 -75.1173 87 -38.8794 88 -38.8794 89 -39.6453 90 -39.6453 91 -37.9118 92 -37.9118 93 -39.4555 94 -39.4555 95 -38.0817 96 -38.0816 97 -38.0817 98 -38.0816 99 -38.6096 100 -38.6097 101 -38.6096 102 -38.6097 103 -37.8078 104 -37.8083 105 -37.8078 106 -37.8083 107 -38.3748 108 -38.3749 109 -38.3748 110 -38.3749 111 -38.4278 112 -38.4279 113 -38.4278 114 -38.4279 115 -38.5489 116 -38.5489 117 -38.5489 118 -38.5489 119 -38.2894 120 -38.2894 121 -38.2894 122 -38.2894 123 -37.9737 124 -37.9734 125 -37.9737 126 -37.9734 127 -38.4953 128 -38.4953 129 -38.5792 130 -38.5792 E-fermi : -0.0434 XC(G=0): -8.7249 alpha+bet : -8.0177 Fermi energy: -0.0434284542 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7611 2.00000 2 -27.7611 2.00000 3 -27.5267 2.00000 4 -27.5266 2.00000 5 -27.3979 2.00000 6 -27.3979 2.00000 7 -27.3894 2.00000 8 -27.3893 2.00000 9 -23.3043 2.00000 10 -23.2923 2.00000 11 -23.2391 2.00000 12 -23.2349 2.00000 13 -23.1419 2.00000 14 -23.1340 2.00000 15 -23.0860 2.00000 16 -23.0791 2.00000 17 -20.5474 2.00000 18 -20.5373 2.00000 19 -20.2013 2.00000 20 -20.1854 2.00000 21 -19.6752 2.00000 22 -19.6700 2.00000 23 -19.6180 2.00000 24 -19.5977 2.00000 25 -19.5888 2.00000 26 -19.5827 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0.013921 0.001179 0.005911 17.27451 5.94944 7.94445 -0.013921 0.001179 -0.005911 7.56160 2.16950 7.94635 -0.013921 -0.001179 -0.005911 11.06530 2.16950 1.36668 0.013921 -0.001179 0.005911 19.50733 6.42180 2.17991 0.065566 -0.003897 0.014647 18.54539 6.42180 7.12931 -0.065566 -0.003897 -0.014647 8.83248 1.69715 7.13122 -0.065566 0.003897 -0.014647 9.79442 1.69715 2.18182 0.065566 0.003897 0.014647 20.12357 1.75388 6.03342 -0.022219 0.012280 -0.042874 17.92915 1.75388 3.27580 0.022219 0.012280 0.042874 8.21624 6.36506 3.27771 0.022219 -0.012280 0.042874 10.41065 6.36506 6.03532 -0.022219 -0.012280 -0.042874 18.74677 1.67263 6.76439 0.052898 -0.021591 0.017184 19.30595 1.67263 2.54484 -0.052898 -0.021591 -0.017184 9.59304 6.44632 2.54674 -0.052898 0.021591 -0.017184 9.03386 6.44632 6.76629 0.052898 0.021591 0.017184 3.65038 2.03217 3.09226 0.002977 0.032779 0.002345 14.97652 2.03217 6.22078 -0.002977 0.032779 -0.002345 24.68943 6.08677 6.21887 -0.002977 -0.032779 -0.002345 13.36329 6.08677 3.09035 0.002977 -0.032779 0.002345 22.11388 3.20216 2.69940 0.013332 -0.007830 -0.000598 15.93884 3.20216 6.60982 -0.013332 -0.007830 0.000598 6.22593 4.91678 6.61173 -0.013332 0.007830 0.000598 12.40097 4.91678 2.70131 0.013332 0.007830 -0.000598 12.87245 -0.00000 7.48711 -0.045760 -0.000000 0.005257 5.75445 -0.00000 1.82592 0.045760 -0.000000 -0.005257 11.99274 -0.00000 8.83079 -0.022279 -0.000000 -0.058199 6.63416 -0.00000 0.48225 0.022279 -0.000000 0.058199 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8305317286 eV energy without entropy= -676.8305317286 energy(sigma->0) = -676.83053173 d Force = 0.1061721E-01[ 0.234E-02, 0.189E-01] d Energy = 0.9943245E-02 0.674E-03 d Force =-0.6127708E+01[-0.614E+01,-0.612E+01] d Ewald =-0.3768250E+01-0.236E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.4954177E-02 (-0.2664806E-01) number of electron 560.0000031 magnetization augmentation part 35.0671233 magnetization free energy = -0.676835785165E+03 energy without entropy= -0.676835785165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3503612E-03 (-0.6235880E-03) number of electron 560.0000031 magnetization augmentation part 35.0671233 magnetization free energy = -0.676836135526E+03 energy without entropy= -0.676836135526E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0294 2 -35.0294 3 -34.7785 4 -34.7785 5 -34.6529 6 -34.6529 7 -34.6529 8 -34.6529 9 -38.9542 10 -39.3326 11 -38.6653 12 -38.6653 13 -38.5708 14 -38.5708 15 -38.5708 16 -38.5708 17 -94.7728 18 -94.7728 19 -94.7728 20 -94.7728 21 -94.6117 22 -94.6118 23 -94.6117 24 -94.6118 25 -93.7353 26 -93.7353 27 -93.4268 28 -93.4268 29 -93.1273 30 -93.1273 31 -93.1273 32 -93.1273 33 -74.2282 34 -74.2281 35 -74.2282 36 -74.2281 37 -74.2882 38 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120 -38.2926 121 -38.2926 122 -38.2926 123 -37.9734 124 -37.9732 125 -37.9734 126 -37.9732 127 -38.5002 128 -38.5002 129 -38.5831 130 -38.5831 E-fermi : -0.0467 XC(G=0): -8.7249 alpha+bet : -8.0175 Fermi energy: -0.0467474378 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7630 2.00000 2 -27.7630 2.00000 3 -27.5284 2.00000 4 -27.5283 2.00000 5 -27.3989 2.00000 6 -27.3989 2.00000 7 -27.3904 2.00000 8 -27.3904 2.00000 9 -23.3019 2.00000 10 -23.2899 2.00000 11 -23.2369 2.00000 12 -23.2327 2.00000 13 -23.1373 2.00000 14 -23.1295 2.00000 15 -23.0815 2.00000 16 -23.0747 2.00000 17 -20.5494 2.00000 18 -20.5393 2.00000 19 -20.2038 2.00000 20 -20.1881 2.00000 21 -19.6716 2.00000 22 -19.6662 2.00000 23 -19.6164 2.00000 24 -19.5937 2.00000 25 -19.5880 2.00000 26 -19.5835 2.00000 27 -19.5805 2.00000 28 -19.5780 2.00000 29 -19.5209 2.00000 30 -19.5205 2.00000 31 -19.4647 2.00000 32 -19.4387 2.00000 33 -19.4273 2.00000 34 -19.4124 2.00000 35 -19.3109 2.00000 36 -19.3074 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13.05968 1.73854 1.27744 0.016946 0.000075 -0.004945 20.11934 3.76288 8.55240 -0.062048 0.154772 -0.138880 17.93821 3.76288 0.75537 0.062048 0.154772 0.138880 8.22397 4.35510 0.75768 0.062048 -0.154772 0.138880 10.40509 4.35510 8.55472 -0.062048 -0.154772 -0.138880 20.51105 4.36865 3.88409 -0.013787 -0.079290 -0.043221 17.54651 4.36865 5.42368 0.013787 -0.079290 0.043221 7.83226 3.74933 5.42600 0.013787 0.079290 0.043221 10.79680 3.74933 3.88640 -0.013787 0.079290 -0.043221 20.37081 5.16694 6.16684 0.006653 -0.003925 0.041106 17.68675 5.16694 3.14094 -0.006653 -0.003925 -0.041106 7.97250 2.95103 3.14325 -0.006653 0.003925 -0.041106 10.65656 2.95103 6.16915 0.006653 0.003925 0.041106 20.49188 6.75853 4.33344 -0.000325 0.040432 -0.002489 17.56567 6.75853 4.97433 0.000325 0.040432 0.002489 7.85143 1.35944 4.97664 0.000325 -0.040432 0.002489 10.77764 1.35944 4.33576 -0.000325 -0.040432 -0.002489 20.06544 1.37345 8.98316 -0.076026 -0.133052 -0.038290 17.99211 1.37345 0.32462 0.076026 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6.11414 0.064447 0.180215 -0.010186 15.05858 2.81354 3.19826 -0.064447 0.180215 0.010186 24.77283 5.30443 3.19595 -0.064447 -0.180215 0.010186 13.28472 5.30443 6.11183 0.064447 -0.180215 -0.010186 19.80164 5.81270 1.46688 -0.000801 0.026126 0.023149 18.25591 5.81270 7.84089 0.000801 0.026126 -0.023149 8.54167 2.30527 7.84321 0.000801 -0.026126 -0.023149 10.08739 2.30527 1.46919 -0.000801 -0.026126 0.023149 19.27833 2.23545 6.15787 0.014311 -0.046327 0.024162 18.77923 2.23545 3.14990 -0.014311 -0.046327 -0.024162 9.06498 5.88252 3.15222 -0.014311 0.046327 -0.024162 9.56408 5.88252 6.16019 0.014311 0.046327 0.024162 3.53847 3.01098 3.17748 -0.003215 -0.045410 0.007322 15.09059 3.01098 6.13492 0.003215 -0.045410 -0.007322 24.80483 5.10699 6.13261 0.003215 0.045410 -0.007322 13.25272 5.10699 3.17517 -0.003215 0.045410 0.007322 11.94634 -0.00000 7.84554 0.072332 -0.000000 0.057854 6.68272 -0.00000 1.46686 -0.072332 -0.000000 -0.057854 1.67595 -0.00000 2.29248 0.002780 -0.000000 -0.063847 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0.003314 0.001937 0.008148 19.51162 6.42084 2.18076 0.067386 -0.007029 0.009672 18.54593 6.42084 7.12701 -0.067386 -0.007029 -0.009672 8.83168 1.69713 7.12933 -0.067386 0.007029 -0.009672 9.79738 1.69713 2.18308 0.067386 0.007029 0.009672 20.12582 1.75362 6.03135 -0.020085 0.009827 -0.041603 17.93173 1.75362 3.27643 0.020085 0.009827 0.041603 8.21748 6.36435 3.27874 0.020085 -0.009827 0.041603 10.41158 6.36435 6.03366 -0.020085 -0.009827 -0.041603 18.75071 1.67118 6.76522 0.050409 -0.025777 0.018967 19.30684 1.67118 2.54255 -0.050409 -0.025777 -0.018967 9.59260 6.44679 2.54487 -0.050409 0.025777 -0.018967 9.03647 6.44679 6.76753 0.050409 0.025777 0.018967 3.65087 2.03153 3.09244 0.004242 0.027562 0.001867 14.97819 2.03153 6.21996 -0.004242 0.027562 -0.001867 24.69243 6.08644 6.21764 -0.004242 -0.027562 -0.001867 13.36512 6.08644 3.09013 0.004242 -0.027562 0.001867 22.11694 3.20109 2.69870 0.009157 -0.004706 -0.002062 15.94061 3.20109 6.60907 -0.009157 -0.004706 0.002062 6.22637 4.91688 6.61138 -0.009157 0.004706 0.002062 12.40269 4.91688 2.70102 0.009157 0.004706 -0.002062 12.87405 -0.00000 7.48682 -0.040208 -0.000000 0.005101 5.75502 -0.00000 1.82558 0.040208 -0.000000 -0.005101 11.99391 -0.00000 8.83021 -0.019493 -0.000000 -0.053129 6.63515 -0.00000 0.48220 0.019493 -0.000000 0.053129 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8361355263 eV energy without entropy= -676.8361355263 energy(sigma->0) = -676.83613553 d Force = 0.5986785E-02[ 0.562E-02, 0.635E-02] d Energy = 0.5603798E-02 0.383E-03 d Force = 0.1243295E+01[ 0.125E+01, 0.124E+01] d Ewald = 0.1293842E+01-0.505E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005604 1 .order -0.005573 -0.005929 -0.005217 (g-gl).g = 0.717E-01 g.g = 0.720E-01 gl.gl = 0.362E-01 g(Force) = 0.696E-01 g(Stress)= 0.236E-02 ortho =-0.480E-03 gamma = 1.98226 trial = 0.08348 opt step = 0.33392 (harmonic = 0.69520) maximal distance =0.01483902 next E = -676.855220 (d E = -0.02469) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9293807E-02 (-0.2394745E+00) number of electron 560.0000016 magnetization augmentation part 35.0641705 magnetization free energy = -0.676845078972E+03 energy without entropy= -0.676845078972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3141264E-02 (-0.5138449E-02) number of electron 560.0000016 magnetization augmentation part 35.0622902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0045 1.0045 free energy = -0.676848220236E+03 energy without entropy= -0.676848220236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.4806771E-03 (-0.1926238E-03) number of electron 560.0000016 magnetization augmentation part 35.0622902 magnetization free energy = -0.676847739559E+03 energy without entropy= -0.676847739559E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0350 2 -35.0350 3 -34.7833 4 -34.7833 5 -34.6550 6 -34.6550 7 -34.6550 8 -34.6550 9 -38.9538 10 -39.3373 11 -38.6658 12 -38.6658 13 -38.5638 14 -38.5638 15 -38.5638 16 -38.5638 17 -94.7733 18 -94.7733 19 -94.7733 20 -94.7733 21 -94.6179 22 -94.6179 23 -94.6179 24 -94.6179 25 -93.7403 26 -93.7403 27 -93.4311 28 -93.4311 29 -93.1323 30 -93.1323 31 -93.1323 32 -93.1323 33 -74.2098 34 -74.2098 35 -74.2098 36 -74.2098 37 -74.2701 38 -74.2701 39 -74.2701 40 -74.2701 41 -74.3557 42 -74.3557 43 -74.3557 44 -74.3557 45 -74.4443 46 -74.4443 47 -74.4443 48 -74.4443 49 -74.3561 50 -74.3562 51 -74.3561 52 -74.3562 53 -74.3565 54 -74.3565 55 -74.3565 56 -74.3565 57 -74.4348 58 -74.4347 59 -74.4348 60 -74.4347 61 -74.0264 62 -74.0264 63 -74.0264 64 -74.0264 65 -75.8642 66 -75.8642 67 -75.3443 68 -75.3443 69 -74.9932 70 -74.9933 71 -74.9932 72 -74.9933 73 -74.5445 74 -74.5445 75 -74.5445 76 -74.5445 77 -74.8502 78 -74.8501 79 -74.8502 80 -74.8501 81 -74.8019 82 -74.8019 83 -74.8019 84 -74.8019 85 -75.1219 86 -75.1219 87 -38.8998 88 -38.8998 89 -39.6493 90 -39.6493 91 -37.9377 92 -37.9377 93 -39.4532 94 -39.4532 95 -38.0479 96 -38.0479 97 -38.0479 98 -38.0479 99 -38.5846 100 -38.5846 101 -38.5846 102 -38.5846 103 -37.7915 104 -37.7919 105 -37.7915 106 -37.7919 107 -38.3672 108 -38.3672 109 -38.3672 110 -38.3672 111 -38.4300 112 -38.4300 113 -38.4300 114 -38.4300 115 -38.5563 116 -38.5564 117 -38.5563 118 -38.5564 119 -38.3020 120 -38.3020 121 -38.3020 122 -38.3020 123 -37.9783 124 -37.9780 125 -37.9783 126 -37.9780 127 -38.5071 128 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5.75672 -0.00000 1.82456 0.019523 0.000000 -0.004369 11.99744 -0.00000 8.82847 -0.012211 0.000000 -0.035946 6.63813 -0.00000 0.48203 0.012211 0.000000 0.035946 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8477395593 eV energy without entropy= -676.8477395593 energy(sigma->0) = -676.84773956 d Force = 0.1327685E-01[ 0.968E-02, 0.169E-01] d Energy = 0.1160403E-01 0.167E-02 d Force = 0.3759496E+01[ 0.378E+01, 0.374E+01] d Ewald = 0.3918919E+01-0.159E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1125747E-01 (-0.9534036E+00) number of electron 559.9999990 magnetization augmentation part 35.0577440 magnetization free energy = -0.676836962765E+03 energy without entropy= -0.676836962765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1269068E-01 (-0.2053879E-01) number of electron 559.9999990 magnetization augmentation part 35.0549404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 0.9570 free energy = -0.676849653449E+03 energy without entropy= -0.676849653449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1466538E-02 (-0.8635454E-03) number of electron 559.9999990 magnetization augmentation part 35.0504738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3014 1.0705 1.5324 free energy = -0.676848186911E+03 energy without entropy= -0.676848186911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.4462139E-03 (-0.3112140E-03) number of electron 559.9999990 magnetization augmentation part 35.0504738 magnetization free energy = -0.676847740697E+03 energy without entropy= -0.676847740697E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0505 2 -35.0505 3 -34.7976 4 -34.7976 5 -34.6616 6 -34.6615 7 -34.6616 8 -34.6615 9 -38.9484 10 -39.3462 11 -38.6705 12 -38.6705 13 -38.5448 14 -38.5448 15 -38.5448 16 -38.5448 17 -94.7716 18 -94.7716 19 -94.7716 20 -94.7716 21 -94.6295 22 -94.6295 23 -94.6295 24 -94.6295 25 -93.7484 26 -93.7484 27 -93.4403 28 -93.4403 29 -93.1465 30 -93.1464 31 -93.1465 32 -93.1464 33 -74.1754 34 -74.1753 35 -74.1754 36 -74.1753 37 -74.2409 38 -74.2409 39 -74.2409 40 -74.2409 41 -74.3392 42 -74.3392 43 -74.3392 44 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6.60827 0.029477 -0.021856 0.010127 12.41821 4.91777 2.69842 -0.029477 -0.021856 -0.010127 12.88842 -0.00000 7.48419 0.021095 -0.000000 0.004036 5.76014 -0.00000 1.82250 -0.021095 -0.000000 -0.004036 12.00449 -0.00000 8.82498 0.003061 -0.000000 -0.003131 6.64407 -0.00000 0.48171 -0.003061 -0.000000 0.003131 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8477406972 eV energy without entropy= -676.8477406972 energy(sigma->0) = -676.84774070 d Force = 0.2880553E-02[-0.136E-01, 0.194E-01] d Energy = 0.1137836E-05 0.288E-02 d Force = 0.7651246E+01[ 0.774E+01, 0.756E+01] d Ewald = 0.8005349E+01-0.354E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4641420E-03 (-0.2332917E+00) number of electron 560.0000003 magnetization augmentation part 35.0529008 magnetization free energy = -0.676848651053E+03 energy without entropy= -0.676848651053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3405322E-02 (-0.5105188E-02) number of electron 560.0000003 magnetization augmentation part 35.0550193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9446 0.9446 free energy = -0.676852056375E+03 energy without entropy= -0.676852056375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3872 total energy-change (2. order) : 0.4447457E-03 (-0.1823494E-03) number of electron 560.0000003 magnetization augmentation part 35.0550193 magnetization free energy = -0.676851611629E+03 energy without entropy= -0.676851611629E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0497 2 -35.0497 3 -34.7987 4 -34.7987 5 -34.6619 6 -34.6619 7 -34.6619 8 -34.6619 9 -38.9448 10 -39.3429 11 -38.6723 12 -38.6722 13 -38.5461 14 -38.5461 15 -38.5461 16 -38.5461 17 -94.7694 18 -94.7694 19 -94.7694 20 -94.7694 21 -94.6256 22 -94.6257 23 -94.6256 24 -94.6257 25 -93.7448 26 -93.7448 27 -93.4371 28 -93.4371 29 -93.1442 30 -93.1441 31 -93.1442 32 -93.1441 33 -74.1935 34 -74.1935 35 -74.1935 36 -74.1935 37 -74.2519 38 -74.2520 39 -74.2519 40 -74.2520 41 -74.3442 42 -74.3442 43 -74.3442 44 -74.3442 45 -74.4368 46 -74.4368 47 -74.4368 48 -74.4368 49 -74.3535 50 -74.3535 51 -74.3535 52 -74.3535 53 -74.3609 54 -74.3609 55 -74.3609 56 -74.3609 57 -74.4509 58 -74.4508 59 -74.4509 60 -74.4508 61 -74.0497 62 -74.0497 63 -74.0497 64 -74.0497 65 -75.8532 66 -75.8532 67 -75.3318 68 -75.3318 69 -74.9926 70 -74.9926 71 -74.9926 72 -74.9926 73 -74.5347 74 -74.5348 75 -74.5347 76 -74.5348 77 -74.8434 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8.2331 0.00000 313 8.2576 0.00000 314 8.2594 0.00000 315 8.3124 0.00000 316 8.3653 0.00000 317 8.3892 0.00000 318 8.3919 0.00000 319 8.3975 0.00000 320 8.4439 0.00000 321 8.4686 0.00000 322 8.4802 0.00000 323 8.5488 0.00000 324 8.6102 0.00000 325 8.6270 0.00000 326 8.6437 0.00000 327 8.6802 0.00000 328 8.6897 0.00000 329 8.7085 0.00000 330 8.8173 0.00000 331 8.8430 0.00000 332 8.8831 0.00000 333 8.8877 0.00000 334 8.9103 0.00000 335 8.9844 0.00000 336 9.0022 0.00000 337 9.0240 0.00000 338 9.0526 0.00000 339 9.0667 0.00000 340 9.0977 0.00000 341 9.1119 0.00000 342 9.1149 0.00000 343 9.1696 0.00000 344 9.1750 0.00000 345 9.2417 0.00000 346 9.2659 0.00000 347 9.2711 0.00000 348 9.3160 0.00000 349 9.3548 0.00000 350 9.3648 0.00000 351 9.4151 0.00000 352 9.4535 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.7829 2.00000 2 -27.7829 2.00000 3 -27.5483 2.00000 4 -27.5483 2.00000 5 -27.4082 2.00000 6 -27.4082 2.00000 7 -27.3996 2.00000 8 -27.3996 2.00000 9 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drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8516116294 eV energy without entropy= -676.8516116294 energy(sigma->0) = -676.85161163 d Force = 0.2719005E-02[-0.124E-02, 0.668E-02] d Energy = 0.3870932E-02-0.115E-02 d Force =-0.3781132E+01[-0.376E+01,-0.380E+01] d Ewald =-0.3961837E+01 0.181E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6740029E-02 (-0.9770945E-01) number of electron 559.9999988 magnetization augmentation part 35.0548636 magnetization free energy = -0.676858796404E+03 energy without entropy= -0.676858796404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2088606E-02 (-0.2430932E-02) number of electron 559.9999988 magnetization augmentation part 35.0558979 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9595 0.9595 free energy = -0.676860885010E+03 energy without entropy= -0.676860885010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1644310E-03 (-0.4261436E-04) number of electron 559.9999988 magnetization augmentation part 35.0558979 magnetization free energy = -0.676860720579E+03 energy without entropy= -0.676860720579E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0467 2 -35.0467 3 -34.7955 4 -34.7955 5 -34.6590 6 -34.6590 7 -34.6590 8 -34.6590 9 -38.9438 10 -39.3442 11 -38.6688 12 -38.6688 13 -38.5505 14 -38.5505 15 -38.5505 16 -38.5505 17 -94.7689 18 -94.7689 19 -94.7689 20 -94.7689 21 -94.6252 22 -94.6253 23 -94.6252 24 -94.6253 25 -93.7478 26 -93.7478 27 -93.4408 28 -93.4408 29 -93.1378 30 -93.1377 31 -93.1378 32 -93.1377 33 -74.2000 34 -74.2000 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-.205E-02 ----------------------------------------------------------------------------------------------- -.136E-09 -.116E-09 0.999E-11 -.114E-12 0.153E-12 0.512E-12 0.447E-14 0.422E-14 0.711E-14 0.190E-10 -.270E-11 -.258E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18028 -0.00000 3.92626 -0.021684 -0.000000 -0.005259 5.46173 -0.00000 5.38121 0.021684 -0.000000 0.005259 3.00091 -0.00000 8.67805 -0.002519 -0.000000 -0.014749 15.64111 -0.00000 0.62942 0.002519 -0.000000 0.014749 22.52350 5.00096 7.90002 0.006372 0.004641 -0.007665 15.56363 5.00096 1.39658 -0.006372 0.004641 0.007665 5.84107 3.11042 1.40201 -0.006372 -0.004641 0.007665 12.80094 3.11042 7.90546 0.006372 -0.004641 -0.007665 9.32101 -0.00000 4.65373 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.45973 4.05569 4.65645 -0.000000 -0.000000 -0.000000 14.18229 4.05569 4.65102 -0.000000 -0.000000 -0.000000 19.23344 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4.91818 6.60870 0.016407 -0.014768 0.007929 12.41334 4.91818 2.69877 -0.016407 -0.014768 -0.007929 12.88378 -0.00000 7.48460 0.027751 -0.000000 0.002260 5.75823 -0.00000 1.82287 -0.027751 -0.000000 -0.002260 12.00051 -0.00000 8.82547 0.004380 -0.000000 0.016410 6.64150 -0.00000 0.48200 -0.004380 -0.000000 -0.016410 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8607205791 eV energy without entropy= -676.8607205791 energy(sigma->0) = -676.86072058 d Force = 0.9508385E-02[ 0.814E-02, 0.109E-01] d Energy = 0.9108950E-02 0.399E-03 d Force = 0.1641780E+01[ 0.165E+01, 0.164E+01] d Ewald = 0.2015215E+01-0.373E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009109 1 .order -0.009316 -0.010607 -0.008026 (g-gl).g = 0.589E-01 g.g = 0.601E-01 gl.gl = 0.720E-01 g(Force) = 0.548E-01 g(Stress)= 0.528E-02 ortho =-0.317E-02 gamma = 0.81827 trial = 0.18450 opt step = 0.73802 (harmonic = 0.75810) maximal distance =0.02955358 next E = -676.873403 (d E = -0.02179) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4147577E-02 (-0.8546359E+00) number of electron 559.9999952 magnetization augmentation part 35.0511306 magnetization free energy = -0.676856737433E+03 energy without entropy= -0.676856737433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1620784E-01 (-0.1953679E-01) number of electron 559.9999952 magnetization augmentation part 35.0554770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0124 1.0124 free energy = -0.676872945270E+03 energy without entropy= -0.676872945270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1145437E-02 (-0.4365228E-03) number of electron 559.9999952 magnetization augmentation part 35.0544858 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4536 1.1242 1.7829 free energy = -0.676871799833E+03 energy without entropy= -0.676871799833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.1577277E-03 (-0.2687654E-03) number of electron 559.9999952 magnetization augmentation part 35.0544858 magnetization free energy = -0.676871642105E+03 energy without entropy= -0.676871642105E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0386 2 -35.0386 3 -34.7901 4 -34.7901 5 -34.6437 6 -34.6437 7 -34.6437 8 -34.6437 9 -38.9350 10 -39.3618 11 -38.6520 12 -38.6519 13 -38.5679 14 -38.5679 15 -38.5679 16 -38.5679 17 -94.7687 18 -94.7686 19 -94.7687 20 -94.7686 21 -94.6470 22 -94.6471 23 -94.6470 24 -94.6471 25 -93.7418 26 -93.7418 27 -93.4563 28 -93.4563 29 -93.1193 30 -93.1193 31 -93.1193 32 -93.1193 33 -74.2189 34 -74.2189 35 -74.2189 36 -74.2189 37 -74.2773 38 -74.2773 39 -74.2773 40 -74.2773 41 -74.3600 42 -74.3600 43 -74.3600 44 -74.3600 45 -74.4225 46 -74.4225 47 -74.4225 48 -74.4225 49 -74.3752 50 -74.3753 51 -74.3752 52 -74.3753 53 -74.3952 54 -74.3952 55 -74.3952 56 -74.3952 57 -74.4270 58 -74.4269 59 -74.4270 60 -74.4269 61 -74.0222 62 -74.0222 63 -74.0222 64 -74.0222 65 -75.8492 66 -75.8492 67 -75.3124 68 -75.3124 69 -74.9797 70 -74.9798 71 -74.9797 72 -74.9798 73 -74.5590 74 -74.5591 75 -74.5590 76 -74.5591 77 -74.8614 78 -74.8613 79 -74.8614 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----------------------------------------------------------------------------------- 13.18140 -0.00000 3.92391 -0.030258 0.000000 -0.004318 5.46014 -0.00000 5.38029 0.030258 0.000000 0.004318 2.99533 -0.00000 8.67451 0.012408 0.000000 -0.009607 15.64621 -0.00000 0.62968 -0.012408 0.000000 0.009607 22.52343 5.00101 7.89553 0.016090 0.007684 -0.004983 15.56470 5.00101 1.39386 -0.016090 0.007684 0.004983 5.84140 3.10825 1.40126 -0.016090 -0.007684 0.004983 12.80014 3.10825 7.90293 0.016090 -0.007684 -0.004983 9.32077 -0.00000 4.65210 0.000000 0.000000 -0.000000 0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.45913 4.05463 4.65579 0.000000 0.000000 -0.000000 14.18242 4.05463 4.64840 0.000000 0.000000 -0.000000 19.23608 4.04408 2.29897 0.007527 0.002782 0.042967 18.85205 4.04408 6.99043 -0.007527 0.002782 -0.042967 9.12876 4.06518 6.99783 -0.007527 -0.002782 -0.042967 9.51279 4.06518 2.30636 0.007527 -0.002782 0.042967 20.94545 5.40781 4.81210 -0.025121 0.132438 -0.085355 17.14268 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0.48241 -0.031067 0.000000 -0.126969 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8716421050 eV energy without entropy= -676.8716421050 energy(sigma->0) = -676.87164211 d Force = 0.1037870E-01[-0.367E-02, 0.244E-01] d Energy = 0.1092153E-01-0.543E-03 d Force = 0.4977266E+01[ 0.502E+01, 0.494E+01] d Ewald = 0.6102920E+01-0.113E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.7174219E-02 (-0.5861771E-01) number of electron 559.9999940 magnetization augmentation part 35.0532194 magnetization free energy = -0.676878974052E+03 energy without entropy= -0.676878974052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1076275E-02 (-0.1294072E-02) number of electron 559.9999940 magnetization augmentation part 35.0548315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9889 0.9889 free energy = -0.676880050327E+03 energy without entropy= -0.676880050327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.6810093E-04 (-0.2529252E-04) number of electron 559.9999940 magnetization augmentation part 35.0548315 magnetization free energy = -0.676879982226E+03 energy without entropy= -0.676879982226E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0353 2 -35.0353 3 -34.7893 4 -34.7893 5 -34.6391 6 -34.6391 7 -34.6391 8 -34.6391 9 -38.9346 10 -39.3696 11 -38.6491 12 -38.6490 13 -38.5705 14 -38.5705 15 -38.5705 16 -38.5705 17 -94.7685 18 -94.7685 19 -94.7685 20 -94.7685 21 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-37.8326 105 -37.8322 106 -37.8326 107 -38.4011 108 -38.4011 109 -38.4011 110 -38.4011 111 -38.4637 112 -38.4637 113 -38.4637 114 -38.4637 115 -38.5454 116 -38.5455 117 -38.5454 118 -38.5455 119 -38.3055 120 -38.3054 121 -38.3055 122 -38.3054 123 -37.9860 124 -37.9859 125 -37.9860 126 -37.9859 127 -38.5298 128 -38.5298 129 -38.6234 130 -38.6234 E-fermi : -0.0799 XC(G=0): -8.7257 alpha+bet : -8.0179 Fermi energy: -0.0798536738 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7683 2.00000 2 -27.7683 2.00000 3 -27.5388 2.00000 4 -27.5387 2.00000 5 -27.3859 2.00000 6 -27.3859 2.00000 7 -27.3775 2.00000 8 -27.3774 2.00000 9 -23.2891 2.00000 10 -23.2775 2.00000 11 -23.2248 2.00000 12 -23.2210 2.00000 13 -23.0983 2.00000 14 -23.0905 2.00000 15 -23.0415 2.00000 16 -23.0347 2.00000 17 -20.5377 2.00000 18 -20.5280 2.00000 19 -20.2136 2.00000 20 -20.1987 2.00000 21 -19.6437 2.00000 22 -19.6391 2.00000 23 -19.6184 2.00000 24 -19.5960 2.00000 25 -19.5928 2.00000 26 -19.5927 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0.041943 22.79792 6.36544 1.26526 0.034203 0.016580 -0.007999 15.28746 6.36544 8.02218 -0.034203 0.016580 0.007999 5.56471 1.74317 8.03021 -0.034203 -0.016580 0.007999 13.07517 1.74317 1.27329 0.034203 -0.016580 -0.007999 20.12971 3.76738 8.53589 0.045787 -0.017888 0.051792 17.95567 3.76738 0.75155 -0.045787 -0.017888 -0.051792 8.23292 4.34123 0.75958 -0.045787 0.017888 -0.051792 10.40696 4.34123 8.54393 0.045787 0.017888 0.051792 20.52704 4.35547 3.87928 -0.006173 -0.134979 -0.064615 17.55835 4.35547 5.40816 0.006173 -0.134979 0.064615 7.83560 3.75315 5.41620 0.006173 0.134979 0.064615 10.80429 3.75315 3.88731 -0.006173 0.134979 -0.064615 20.38521 5.15551 6.15898 0.038503 0.003089 0.046815 17.70018 5.15551 3.12845 -0.038503 0.003089 -0.046815 7.97743 2.95311 3.13649 -0.038503 -0.003089 -0.046815 10.66246 2.95311 6.16702 0.038503 -0.003089 0.046815 20.50439 6.74485 4.32095 0.036367 -0.011765 0.027792 17.58099 6.74485 4.96648 -0.036367 -0.011765 -0.027792 7.85824 1.36376 4.97452 -0.036367 0.011765 -0.027792 10.78164 1.36376 4.32899 0.036367 0.011765 0.027792 20.07026 1.37461 8.97710 0.044851 0.053537 0.032370 18.01512 1.37461 0.31034 -0.044851 0.053537 -0.032370 8.29238 6.73401 0.31838 -0.044851 -0.053537 -0.032370 10.34751 6.73401 8.98513 0.044851 -0.053537 0.032370 20.84782 2.96902 1.49886 0.070778 -0.016131 -0.001431 17.23757 2.96902 7.78857 -0.070778 -0.016131 0.001431 7.51482 5.13960 7.79661 -0.070778 0.016131 0.001431 11.12507 5.13960 1.50690 0.070778 0.016131 -0.001431 22.43224 5.46205 4.90844 -0.134068 0.014469 0.028989 15.65315 5.46205 4.37900 0.134068 0.014469 -0.028989 5.93040 2.64657 4.38704 0.134068 -0.014469 -0.028989 12.70949 2.64657 4.91647 -0.134068 -0.014469 0.028989 3.42060 2.65243 0.16956 -0.280713 0.023799 0.002344 15.21929 2.65243 9.13395 0.280713 0.023799 -0.002344 24.94204 5.45618 9.12592 0.280713 -0.023799 -0.002344 13.14335 5.45618 0.16152 -0.280713 -0.023799 0.002344 0.70643 -0.00000 2.20005 -0.029726 -0.000000 0.023386 17.93346 -0.00000 7.10346 0.029726 -0.000000 -0.023386 9.64817 -0.00000 6.75908 -0.170759 -0.000000 -0.220575 8.99172 -0.00000 2.54443 0.170759 -0.000000 0.220575 3.56879 2.82010 6.11010 -0.163411 -0.206383 -0.075026 15.07110 2.82010 3.19341 0.163411 -0.206383 0.075026 24.79384 5.28852 3.18537 0.163411 0.206383 0.075026 13.29154 5.28852 6.10207 -0.163411 0.206383 -0.075026 19.82775 5.81179 1.46662 -0.084632 -0.030839 -0.033097 18.25764 5.81179 7.82082 0.084632 -0.030839 0.033097 8.53489 2.29682 7.82885 0.084632 0.030839 0.033097 10.10500 2.29682 1.47466 -0.084632 0.030839 -0.033097 19.28967 2.22100 6.15735 -0.065522 0.019116 0.033196 18.79571 2.22100 3.13008 0.065522 0.019116 -0.033196 9.07296 5.88762 3.13812 0.065522 -0.019116 -0.033196 9.56693 5.88762 6.16539 -0.065522 -0.019116 0.033196 3.54157 3.00111 3.17681 -0.008099 -0.000676 0.023325 15.09832 3.00111 6.12669 0.008099 -0.000676 -0.023325 24.82107 5.10750 6.11866 0.008099 0.000676 -0.023325 13.26432 5.10750 3.16878 -0.008099 0.000676 0.023325 11.96012 -0.00000 7.84106 -0.088925 -0.000000 -0.059433 6.67977 -0.00000 1.46245 0.088925 -0.000000 0.059433 1.69677 -0.00000 2.27682 0.117300 -0.000000 -0.062120 16.94312 -0.00000 7.02669 -0.117300 -0.000000 0.062120 0.40180 -0.00000 3.13088 0.083720 -0.000000 0.021879 18.23809 -0.00000 6.17263 -0.083720 -0.000000 -0.021879 10.58106 -0.00000 7.14967 0.186570 -0.000000 0.025495 8.05883 -0.00000 2.15383 -0.186570 -0.000000 -0.025495 9.05346 -0.00000 7.52904 -0.006539 -0.000000 0.086495 9.58643 -0.00000 1.77447 0.006539 -0.000000 -0.086495 4.22551 2.47136 6.78693 0.006435 -0.000708 0.011812 14.41438 2.47136 2.51658 -0.006435 -0.000708 -0.011812 24.13713 5.63726 2.50854 -0.006435 0.000708 -0.011812 13.94826 5.63726 6.77890 0.006435 0.000708 0.011812 3.01814 2.03499 5.85308 0.139971 0.200225 0.060159 15.62175 2.03499 3.45043 -0.139971 0.200225 -0.060159 25.34450 6.07363 3.44239 -0.139971 -0.200225 -0.060159 12.74088 6.07363 5.84504 0.139971 -0.200225 0.060159 20.80411 5.94316 1.34894 0.100227 -0.000637 0.004310 17.28127 5.94316 7.93850 -0.100227 -0.000637 -0.004310 7.55853 2.16546 7.94653 -0.100227 0.000637 -0.004310 11.08136 2.16546 1.35697 0.100227 0.000637 0.004310 19.55623 6.40953 2.19329 0.042167 0.061078 0.071248 18.52916 6.40953 7.09415 -0.042167 0.061078 -0.071248 8.80641 1.69908 7.10218 -0.042167 -0.061078 -0.071248 9.83348 1.69908 2.20133 0.042167 -0.061078 0.071248 20.13585 1.75096 5.99945 0.053006 -0.028100 -0.047797 17.94954 1.75096 3.28798 -0.053006 -0.028100 0.047797 8.22679 6.35766 3.29602 -0.053006 0.028100 0.047797 10.41310 6.35766 6.00749 0.053006 0.028100 -0.047797 18.78929 1.64844 6.77964 0.047318 -0.035594 -0.001225 19.29610 1.64844 2.50780 -0.047318 -0.035594 0.001225 9.57335 6.46017 2.51584 -0.047318 0.035594 0.001225 9.06654 6.46017 6.78767 0.047318 0.035594 -0.001225 3.65472 2.02276 3.09519 0.018928 -0.022360 -0.005580 14.98517 2.02276 6.20832 -0.018928 -0.022360 0.005580 24.70792 6.08585 6.20029 -0.018928 0.022360 0.005580 13.37747 6.08585 3.08715 0.018928 0.022360 -0.005580 22.13590 3.18788 2.68876 -0.007803 0.019668 -0.010919 15.94948 3.18788 6.59868 0.007803 0.019668 0.010919 6.22673 4.92073 6.60671 0.007803 -0.019668 0.010919 12.41316 4.92073 2.69679 -0.007803 -0.019668 -0.010919 12.88346 -0.00000 7.48303 0.117282 -0.000000 -0.004612 5.75643 -0.00000 1.82047 -0.117282 -0.000000 0.004612 11.99769 -0.00000 8.82154 0.034077 -0.000000 0.125420 6.64220 -0.00000 0.48197 -0.034077 -0.000000 -0.125420 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.8799822257 eV energy without entropy= -676.8799822257 energy(sigma->0) = -676.87998223 d Force = 0.7863531E-02[ 0.783E-02, 0.790E-02] d Energy = 0.8340121E-02-0.477E-03 d Force = 0.2513605E-01[ 0.338E-01, 0.165E-01] d Ewald = 0.4544430E+00-0.429E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008340 1 .order -0.008141 -0.008181 -0.008100 (g-gl).g = 0.110E+00 g.g = 0.110E+00 gl.gl = 0.601E-01 g(Force) = 0.107E+00 g(Stress)= 0.314E-02 ortho =-0.649E-02 gamma = 1.82397 trial = 0.08308 opt step = 0.33230 (harmonic = 8.32330) maximal distance =0.02558052 next E = -677.281487 (d E = -0.40984) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1168078E-01 (-0.5218779E+00) number of electron 559.9999910 magnetization augmentation part 35.0513710 magnetization free energy = -0.676891731104E+03 energy without entropy= -0.676891731104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9162386E-02 (-0.1093938E-01) number of electron 559.9999910 magnetization augmentation part 35.0563161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9955 0.9955 free energy = -0.676900893491E+03 energy without entropy= -0.676900893491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.5800822E-03 (-0.2560343E-03) number of electron 559.9999910 magnetization augmentation part 35.0563161 magnetization free energy = -0.676900313408E+03 energy without entropy= -0.676900313408E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0335 2 -35.0335 3 -34.7896 4 -34.7896 5 -34.6332 6 -34.6332 7 -34.6332 8 -34.6332 9 -38.9372 10 -39.3820 11 -38.6474 12 -38.6474 13 -38.5675 14 -38.5675 15 -38.5675 16 -38.5675 17 -94.7668 18 -94.7667 19 -94.7668 20 -94.7667 21 -94.6464 22 -94.6465 23 -94.6464 24 -94.6465 25 -93.7514 26 -93.7514 27 -93.4568 28 -93.4568 29 -93.1108 30 -93.1108 31 -93.1108 32 -93.1108 33 -74.2394 34 -74.2394 35 -74.2394 36 -74.2394 37 -74.2891 38 -74.2892 39 -74.2891 40 -74.2892 41 -74.3587 42 -74.3587 43 -74.3587 44 -74.3587 45 -74.4345 46 -74.4345 47 -74.4345 48 -74.4345 49 -74.3890 50 -74.3891 51 -74.3890 52 -74.3891 53 -74.3802 54 -74.3802 55 -74.3802 56 -74.3802 57 -74.4047 58 -74.4047 59 -74.4047 60 -74.4047 61 -74.0194 62 -74.0194 63 -74.0194 64 -74.0194 65 -75.8297 66 -75.8297 67 -75.2849 68 -75.2849 69 -74.9883 70 -74.9884 71 -74.9883 72 -74.9884 73 -74.5550 74 -74.5551 75 -74.5550 76 -74.5551 77 -74.8544 78 -74.8543 79 -74.8544 80 -74.8543 81 -74.7913 82 -74.7913 83 -74.7913 84 -74.7913 85 -75.0938 86 -75.0938 87 -38.8776 88 -38.8776 89 -39.5778 90 -39.5778 91 -37.9837 92 -37.9837 93 -39.4150 94 -39.4150 95 -38.0663 96 -38.0663 97 -38.0663 98 -38.0663 99 -38.5223 100 -38.5223 101 -38.5223 102 -38.5223 103 -37.8391 104 -37.8396 105 -37.8391 106 -37.8396 107 -38.4102 108 -38.4101 109 -38.4102 110 -38.4101 111 -38.4527 112 -38.4527 113 -38.4527 114 -38.4527 115 -38.5382 116 -38.5383 117 -38.5382 118 -38.5383 119 -38.3035 120 -38.3035 121 -38.3035 122 -38.3035 123 -37.9787 124 -37.9786 125 -37.9787 126 -37.9786 127 -38.5289 128 -38.5289 129 -38.6180 130 -38.6180 E-fermi : -0.0785 XC(G=0): -8.7267 alpha+bet : -8.0198 Fermi energy: -0.0785415649 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7665 2.00000 2 -27.7665 2.00000 3 -27.5392 2.00000 4 -27.5391 2.00000 5 -27.3803 2.00000 6 -27.3802 2.00000 7 -27.3718 2.00000 8 -27.3717 2.00000 9 -23.2925 2.00000 10 -23.2808 2.00000 11 -23.2281 2.00000 12 -23.2243 2.00000 13 -23.0996 2.00000 14 -23.0919 2.00000 15 -23.0429 2.00000 16 -23.0361 2.00000 17 -20.5178 2.00000 18 -20.5079 2.00000 19 -20.2004 2.00000 20 -20.1854 2.00000 21 -19.6528 2.00000 22 -19.6475 2.00000 23 -19.6116 2.00000 24 -19.5919 2.00000 25 -19.5887 2.00000 26 -19.5870 2.00000 27 -19.5586 2.00000 28 -19.5507 2.00000 29 -19.5206 2.00000 30 -19.5183 2.00000 31 -19.4682 2.00000 32 -19.4410 2.00000 33 -19.4197 2.00000 34 -19.4070 2.00000 35 -19.3384 2.00000 36 -19.3333 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0.013233 -0.021857 0.019341 12.41066 4.92211 2.69542 -0.013233 -0.021857 -0.019341 12.88181 -0.00000 7.48242 0.125846 -0.000000 0.000554 5.75311 -0.00000 1.81903 -0.125846 -0.000000 -0.000554 11.99377 -0.00000 8.82081 0.041235 -0.000000 0.115131 6.64115 -0.00000 0.48064 -0.041235 -0.000000 -0.115131 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9003134085 eV energy without entropy= -676.9003134085 energy(sigma->0) = -676.90031341 d Force = 0.1972592E-01[ 0.160E-01, 0.235E-01] d Energy = 0.2033118E-01-0.605E-03 d Force = 0.1777405E+00[ 0.255E+00, 0.101E+00] d Ewald = 0.1467737E+01-0.129E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1535501E-01 (-0.2079800E+01) number of electron 559.9999887 magnetization augmentation part 35.0489205 magnetization free energy = -0.676885538478E+03 energy without entropy= -0.676885538478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3577432E-01 (-0.4309468E-01) number of electron 559.9999888 magnetization augmentation part 35.0596693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0066 1.0066 free energy = -0.676921312794E+03 energy without entropy= -0.676921312794E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2299388E-02 (-0.1058514E-02) number of electron 559.9999888 magnetization augmentation part 35.0628804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 1.0007 1.9080 free energy = -0.676919013406E+03 energy without entropy= -0.676919013406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1806272E-03 (-0.7153306E-03) number of electron 559.9999888 magnetization augmentation part 35.0628804 magnetization free energy = -0.676919194033E+03 energy without entropy= -0.676919194033E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0388 2 -35.0388 3 -34.8012 4 -34.8012 5 -34.6245 6 -34.6245 7 -34.6245 8 -34.6245 9 -38.9476 10 -39.4155 11 -38.6454 12 -38.6454 13 -38.5570 14 -38.5570 15 -38.5570 16 -38.5570 17 -94.7661 18 -94.7661 19 -94.7661 20 -94.7661 21 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0.8103613E+00[ 0.111E+01, 0.508E+00] d Ewald = 0.3399448E+01-0.259E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1151895E-01 (-0.2753643E+00) number of electron 559.9999882 magnetization augmentation part 35.0595534 magnetization free energy = -0.676930532354E+03 energy without entropy= -0.676930532354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5508606E-02 (-0.6603665E-02) number of electron 559.9999882 magnetization augmentation part 35.0542676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0743 1.0743 free energy = -0.676936040959E+03 energy without entropy= -0.676936040959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.3846730E-03 (-0.1642607E-03) number of electron 559.9999882 magnetization augmentation part 35.0542676 magnetization free energy = -0.676935656286E+03 energy without entropy= -0.676935656286E+03 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0.023263 -0.031575 17.94257 1.74796 3.30560 0.031927 0.023263 0.031575 8.22407 6.35350 3.32016 0.031927 -0.023263 0.031575 10.40142 6.35350 5.97712 -0.031927 -0.023263 -0.031575 18.80928 1.62053 6.79898 0.037377 -0.015082 -0.051512 19.25320 1.62053 2.46918 -0.037377 -0.015082 0.051512 9.53471 6.48092 2.48374 -0.037377 0.015082 0.051512 9.09078 6.48092 6.81354 0.037377 0.015082 -0.051512 3.65515 2.01250 3.09921 0.016377 0.006756 -0.007151 14.97034 2.01250 6.19807 -0.016377 0.006756 0.007151 24.68884 6.08896 6.18351 -0.016377 -0.006756 0.007151 13.37365 6.08896 3.08465 0.016377 -0.006756 -0.007151 22.12459 3.17595 2.67754 0.010173 0.017876 -0.016414 15.93790 3.17595 6.59061 -0.010173 0.017876 0.016414 6.21940 4.92551 6.60517 -0.010173 -0.017876 0.016414 12.40609 4.92551 2.69211 0.010173 -0.017876 -0.016414 12.88178 -0.00000 7.48186 0.042519 0.000000 0.041112 5.74371 -0.00000 1.81542 -0.042519 0.000000 -0.041112 11.98656 -0.00000 8.82087 0.044621 0.000000 0.038879 6.63893 -0.00000 0.47641 -0.044621 0.000000 -0.038879 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9356562862 eV energy without entropy= -676.9356562862 energy(sigma->0) = -676.93565629 d Force = 0.1519484E-01[ 0.106E-01, 0.198E-01] d Energy = 0.1646225E-01-0.127E-02 d Force =-0.3494709E+00[-0.343E+00,-0.356E+00] d Ewald =-0.6647400E+00 0.315E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016462 1 .order -0.015428 -0.019914 -0.010942 (g-gl).g = 0.821E-01 g.g = 0.920E-01 gl.gl = 0.110E+00 g(Force) = 0.900E-01 g(Stress)= 0.207E-02 ortho =-0.863E-02 gamma = 0.74452 trial = 0.23261 opt step = 0.51631 (harmonic = 0.51631) maximal distance =0.03201022 next E = -676.941295 (d E = -0.02210) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2592216E-02 (-0.4012160E+00) number of electron 559.9999879 magnetization augmentation part 35.0531506 magnetization free energy = -0.676933448743E+03 energy without entropy= -0.676933448743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.7435745E-02 (-0.9058083E-02) number of electron 559.9999879 magnetization augmentation part 35.0473843 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0859 1.0859 free energy = -0.676940884488E+03 energy without entropy= -0.676940884488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.5512458E-03 (-0.2457118E-03) number of electron 559.9999879 magnetization augmentation part 35.0473843 magnetization free energy = -0.676940333242E+03 energy without entropy= -0.676940333242E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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0.000398 16.68385 2.70669 9.15469 0.025636 0.016139 0.121536 21.38085 2.70669 0.11145 -0.025636 0.016139 -0.121536 11.66155 5.39308 0.12698 -0.025636 -0.016139 -0.121536 6.96455 5.39308 9.17022 0.025636 -0.016139 0.121536 3.86436 -0.00000 2.53893 -0.005432 -0.000000 0.002901 14.76174 -0.00000 6.75827 0.005432 -0.000000 -0.002901 2.10401 -0.00000 5.67288 -0.011341 -0.000000 -0.051587 16.52209 -0.00000 3.62433 0.011341 -0.000000 0.051587 22.79920 6.35147 1.25230 0.033538 0.035747 -0.016093 15.26550 6.35147 8.01384 -0.033538 0.035747 0.016093 5.54620 1.74830 8.02937 -0.033538 -0.035747 0.016093 13.07990 1.74830 1.26783 0.033538 -0.035747 -0.016093 20.11775 3.77404 8.52296 -0.051574 -0.081838 0.053899 17.94695 3.77404 0.74319 0.051574 -0.081838 -0.053899 8.22765 4.32573 0.75871 0.051574 0.081838 -0.053899 10.39845 4.32573 8.53849 -0.051574 0.081838 0.053899 20.51826 4.33062 3.87192 -0.018606 0.049845 0.050206 17.54644 4.33062 5.39423 0.018606 0.049845 -0.050206 7.82714 3.76915 5.40976 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10.40045 6.35214 5.97057 -0.022011 -0.017007 -0.030669 18.81822 1.61413 6.80403 0.026818 -0.030807 -0.044071 19.24648 1.61413 2.46212 -0.026818 -0.030807 0.044071 9.52718 6.48564 2.47764 -0.026818 0.030807 0.044071 9.09892 6.48564 6.81956 0.026818 0.030807 -0.044071 3.65628 2.01016 3.10037 0.014764 0.011757 -0.007020 14.96982 2.01016 6.19684 -0.014764 0.011757 0.007020 24.68912 6.08961 6.18131 -0.014764 -0.011757 0.007020 13.37558 6.08961 3.08484 0.014764 -0.011757 -0.007020 22.12591 3.17348 2.67589 0.054443 0.008992 0.007919 15.93879 3.17348 6.59026 -0.054443 0.008992 -0.007919 6.21949 4.92630 6.60579 -0.054443 -0.008992 -0.007919 12.40661 4.92630 2.69141 0.054443 -0.008992 0.007919 12.88578 -0.00000 7.48268 -0.080267 -0.000000 0.077283 5.74032 -0.00000 1.81453 0.080267 -0.000000 -0.077283 11.98730 -0.00000 8.82272 0.029989 -0.000000 -0.025828 6.63880 -0.00000 0.47449 -0.029989 -0.000000 0.025828 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9403332418 eV energy without entropy= -676.9403332418 energy(sigma->0) = -676.94033324 d Force = 0.4139856E-02[-0.464E-02, 0.129E-01] d Energy = 0.4676956E-02-0.537E-03 d Force =-0.4082242E+00[-0.398E+00,-0.418E+00] d Ewald =-0.7872005E+00 0.379E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.5919762E-03 (-0.2242475E-01) number of electron 559.9999880 magnetization augmentation part 35.0513986 magnetization free energy = -0.676940292511E+03 energy without entropy= -0.676940292511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.5463438E-03 (-0.6179951E-03) number of electron 559.9999880 magnetization augmentation part 35.0513986 magnetization free energy = -0.676940838855E+03 energy without entropy= -0.676940838855E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-75.0913 86 -75.0913 87 -38.7996 88 -38.7996 89 -39.4905 90 -39.4905 91 -37.7918 92 -37.7918 93 -39.3016 94 -39.3016 95 -38.0576 96 -38.0575 97 -38.0576 98 -38.0575 99 -38.6042 100 -38.6043 101 -38.6042 102 -38.6043 103 -37.7545 104 -37.7547 105 -37.7545 106 -37.7547 107 -38.3358 108 -38.3357 109 -38.3358 110 -38.3357 111 -38.4335 112 -38.4332 113 -38.4335 114 -38.4332 115 -38.5059 116 -38.5060 117 -38.5059 118 -38.5060 119 -38.2964 120 -38.2964 121 -38.2964 122 -38.2964 123 -37.9542 124 -37.9541 125 -37.9542 126 -37.9541 127 -38.4615 128 -38.4615 129 -38.5922 130 -38.5922 E-fermi : -0.0781 XC(G=0): -8.7285 alpha+bet : -8.0227 Fermi energy: -0.0780798137 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7781 2.00000 2 -27.7781 2.00000 3 -27.5639 2.00000 4 -27.5638 2.00000 5 -27.3723 2.00000 6 -27.3723 2.00000 7 -27.3639 2.00000 8 -27.3638 2.00000 9 -23.2878 2.00000 10 -23.2764 2.00000 11 -23.2238 2.00000 12 -23.2201 2.00000 13 -23.1300 2.00000 14 -23.1225 2.00000 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9.09707 6.48457 6.81819 0.029394 0.029373 -0.044013 3.65602 2.01069 3.10010 0.015386 0.009908 -0.006545 14.96994 2.01069 6.19712 -0.015386 0.009908 0.006545 24.68906 6.08946 6.18181 -0.015386 -0.009908 0.006545 13.37514 6.08946 3.08479 0.015386 -0.009908 -0.006545 22.12561 3.17404 2.67626 0.045376 0.009754 0.003103 15.93858 3.17404 6.59034 -0.045376 0.009754 -0.003103 6.21947 4.92612 6.60565 -0.045376 -0.009754 -0.003103 12.40649 4.92612 2.69157 0.045376 -0.009754 0.003103 12.88487 -0.00000 7.48249 -0.053434 0.000000 0.070382 5.74109 -0.00000 1.81473 0.053434 0.000000 -0.070382 11.98713 -0.00000 8.82230 0.033139 0.000000 -0.012211 6.63883 -0.00000 0.47492 -0.033139 0.000000 0.012211 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9408388551 eV energy without entropy= -676.9408388551 energy(sigma->0) = -676.94083886 d Force = 0.5441491E-03[ 0.335E-04, 0.105E-02] d Energy = 0.5056133E-03 0.385E-04 d Force = 0.9040963E-01[ 0.909E-01, 0.899E-01] d Ewald = 0.1764563E+00-0.860E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.7520353E-02 (-0.1673404E+00) number of electron 559.9999893 magnetization augmentation part 35.0551622 magnetization free energy = -0.676947812865E+03 energy without entropy= -0.676947812865E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3187910E-02 (-0.3882029E-02) number of electron 559.9999893 magnetization augmentation part 35.0508812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0198 1.0198 free energy = -0.676951000775E+03 energy without entropy= -0.676951000775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2650207E-03 (-0.7746663E-04) number of electron 559.9999893 magnetization augmentation part 35.0508812 magnetization free energy = -0.676950735755E+03 energy without entropy= -0.676950735755E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0493 2 -35.0493 3 -34.8163 4 -34.8163 5 -34.6264 6 -34.6264 7 -34.6264 8 -34.6264 9 -38.8919 10 -39.4472 11 -38.6506 12 -38.6506 13 -38.5611 14 -38.5611 15 -38.5611 16 -38.5611 17 -94.7703 18 -94.7703 19 -94.7703 20 -94.7703 21 -94.6405 22 -94.6406 23 -94.6405 24 -94.6406 25 -93.7893 26 -93.7893 27 -93.4649 28 -93.4649 29 -93.1232 30 -93.1232 31 -93.1232 32 -93.1232 33 -74.2253 34 -74.2253 35 -74.2253 36 -74.2253 37 -74.2980 38 -74.2981 39 -74.2980 40 -74.2981 41 -74.3487 42 -74.3487 43 -74.3487 44 -74.3487 45 -74.4435 46 -74.4435 47 -74.4435 48 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129 -38.5880 130 -38.5880 E-fermi : -0.0760 XC(G=0): -8.7282 alpha+bet : -8.0222 Fermi energy: -0.0760244545 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7815 2.00000 2 -27.7815 2.00000 3 -27.5649 2.00000 4 -27.5648 2.00000 5 -27.3734 2.00000 6 -27.3733 2.00000 7 -27.3650 2.00000 8 -27.3649 2.00000 9 -23.2856 2.00000 10 -23.2740 2.00000 11 -23.2211 2.00000 12 -23.2174 2.00000 13 -23.1409 2.00000 14 -23.1335 2.00000 15 -23.0847 2.00000 16 -23.0783 2.00000 17 -20.4522 2.00000 18 -20.4422 2.00000 19 -20.0795 2.00000 20 -20.0643 2.00000 21 -19.6606 2.00000 22 -19.6555 2.00000 23 -19.6029 2.00000 24 -19.5783 2.00000 25 -19.5768 2.00000 26 -19.5639 2.00000 27 -19.5357 2.00000 28 -19.5323 2.00000 29 -19.5054 2.00000 30 -19.5034 2.00000 31 -19.4590 2.00000 32 -19.4303 2.00000 33 -19.4177 2.00000 34 -19.4027 2.00000 35 -19.2866 2.00000 36 -19.2810 2.00000 37 -19.1772 2.00000 38 -19.1555 2.00000 39 -19.0753 2.00000 40 -19.0650 2.00000 41 -19.0421 2.00000 42 -19.0324 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-.248E-12 -.412E-12 -.444E-14 0.000E+00 0.124E-13 0.335E-11 0.941E-12 0.271E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.17534 -0.00000 3.91582 -0.037277 0.000000 -0.004099 5.45330 -0.00000 5.38070 0.037277 0.000000 0.004099 2.97191 -0.00000 8.66512 0.028187 0.000000 -0.010428 15.65673 -0.00000 0.63139 -0.028187 0.000000 0.010428 22.51238 5.00074 7.88088 0.026174 0.005030 -0.002452 15.55827 5.00074 1.38309 -0.026174 0.005030 0.002452 5.83727 3.09739 1.39936 -0.026174 -0.005030 0.002452 12.79138 3.09739 7.89715 0.026174 -0.005030 -0.002452 9.31432 -0.00000 4.64826 -0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.45382 4.04907 4.65639 -0.000000 0.000000 0.000000 14.17482 4.04907 4.64012 -0.000000 0.000000 0.000000 19.23608 4.03577 2.28937 -0.025457 -0.000120 0.004239 18.83456 4.03577 6.97461 0.025457 -0.000120 -0.004239 9.11356 4.06237 6.99088 0.025457 0.000120 -0.004239 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-0.026415 -0.011807 8.22973 4.32537 0.75771 0.062875 0.026415 -0.011807 10.39892 4.32537 8.53880 -0.062875 0.026415 0.011807 20.52125 4.32916 3.87169 -0.008816 0.053535 0.050493 17.54940 4.32916 5.39228 0.008816 0.053535 -0.050493 7.82840 3.76898 5.40855 0.008816 -0.053535 -0.050493 10.80025 3.76898 3.88796 -0.008816 -0.053535 0.050493 20.38111 5.14283 6.15171 -0.056268 -0.002308 -0.046881 17.68953 5.14283 3.11226 0.056268 -0.002308 0.046881 7.96853 2.95531 3.12853 0.056268 0.002308 0.046881 10.66011 2.95531 6.16798 -0.056268 0.002308 -0.046881 20.49453 6.73049 4.30645 -0.034660 -0.069619 -0.028365 17.57611 6.73049 4.95752 0.034660 -0.069619 0.028365 7.85511 1.36765 4.97379 0.034660 0.069619 0.028365 10.77353 1.36765 4.32273 -0.034660 0.069619 -0.028365 20.05258 1.37903 8.97596 -0.017755 0.000475 -0.009814 18.01807 1.37903 0.28801 0.017755 0.000475 0.009814 8.29707 6.71911 0.30428 0.017755 -0.000475 0.009814 10.33158 6.71911 8.99223 -0.017755 -0.000475 -0.009814 20.85295 2.98341 1.47859 -0.051094 -0.025174 0.069607 17.21769 2.98341 7.78538 0.051094 -0.025174 -0.069607 7.49669 5.11473 7.80166 0.051094 0.025174 -0.069607 11.13196 5.11473 1.49486 -0.051094 0.025174 0.069607 22.41649 5.45443 4.89953 0.056679 -0.017125 -0.029003 15.65416 5.45443 4.36444 -0.056679 -0.017125 0.029003 5.93316 2.64371 4.38071 -0.056679 0.017125 0.029003 12.69549 2.64371 4.91581 0.056679 0.017125 -0.029003 3.40968 2.65622 0.16234 0.075466 -0.025932 -0.011996 15.21897 2.65622 9.13418 -0.075466 -0.025932 0.011996 24.93997 5.44192 9.11791 -0.075466 0.025932 0.011996 13.13068 5.44192 0.14607 0.075466 0.025932 -0.011996 0.73788 -0.00000 2.22618 0.027454 0.000000 -0.044018 17.89077 -0.00000 7.07034 -0.027454 0.000000 0.044018 9.66053 -0.00000 6.73778 0.095513 0.000000 0.078190 8.96812 -0.00000 2.55873 -0.095513 0.000000 -0.078190 3.55594 2.82161 6.10647 0.026252 -0.019116 0.040410 15.07271 2.82161 3.19004 -0.026252 -0.019116 -0.040410 24.79370 5.27653 3.17377 -0.026252 0.019116 -0.040410 13.27694 5.27653 6.09020 0.026252 0.019116 0.040410 19.83195 5.81354 1.46572 0.091240 0.082952 0.057447 18.23869 5.81354 7.79825 -0.091240 0.082952 -0.057447 8.51769 2.28460 7.81452 -0.091240 -0.082952 -0.057447 10.11095 2.28460 1.48199 0.091240 -0.082952 0.057447 19.27730 2.20077 6.16270 0.014062 0.019699 0.005661 18.79335 2.20077 3.10127 -0.014062 0.019699 -0.005661 9.07235 5.89737 3.11754 -0.014062 -0.019699 -0.005661 9.55630 5.89737 6.17897 0.014062 -0.019699 0.005661 3.54020 2.98767 3.18062 -0.036697 0.003257 0.005961 15.08845 2.98767 6.11589 0.036697 0.003257 -0.005961 24.80945 5.11047 6.09962 0.036697 -0.003257 -0.005961 13.26120 5.11047 3.16435 -0.036697 -0.003257 0.005961 11.95742 -0.00000 7.83885 0.087670 0.000000 0.035126 6.67123 -0.00000 1.45766 -0.087670 0.000000 -0.035126 1.73274 -0.00000 2.24660 0.036154 0.000000 -0.051923 16.89591 -0.00000 7.04991 -0.036154 0.000000 0.051923 0.49534 -0.00000 3.17577 0.077137 0.000000 0.007058 18.13331 -0.00000 6.12075 -0.077137 0.000000 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-0.037654 -0.005930 0.027175 9.87821 1.69801 2.23446 0.037654 -0.005930 -0.027175 20.12208 1.74755 5.95141 0.002480 0.002851 -0.035590 17.94856 1.74755 3.31257 -0.002480 0.002851 0.035590 8.22756 6.35059 3.32884 -0.002480 -0.002851 0.035590 10.40108 6.35059 5.96768 0.002480 -0.002851 -0.035590 18.82398 1.61146 6.80436 0.016304 -0.044777 -0.030254 19.24667 1.61146 2.45962 -0.016304 -0.044777 0.030254 9.52567 6.48667 2.47589 -0.016304 0.044777 0.030254 9.10298 6.48667 6.82063 0.016304 0.044777 -0.030254 3.65725 2.00927 3.10054 0.011479 0.011447 -0.009154 14.97139 2.00927 6.19597 -0.011479 0.011447 0.009154 24.69239 6.08887 6.17970 -0.011479 -0.011447 0.009154 13.37825 6.08887 3.08427 0.011479 -0.011447 -0.009154 22.13011 3.17238 2.67446 0.029045 0.011079 -0.005427 15.94054 3.17238 6.58951 -0.029045 0.011079 0.005427 6.21954 4.92576 6.60578 -0.029045 -0.011079 0.005427 12.40911 4.92576 2.69073 0.029045 -0.011079 -0.005427 12.88794 -0.00000 7.48344 -0.066004 0.000000 0.072515 5.74071 -0.00000 1.81308 0.066004 0.000000 -0.072515 11.98937 -0.00000 8.82277 0.027569 0.000000 -0.020343 6.63927 -0.00000 0.47374 -0.027569 0.000000 0.020343 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9507357545 eV energy without entropy= -676.9507357545 energy(sigma->0) = -676.95073575 d Force = 0.9520518E-02[ 0.739E-02, 0.116E-01] d Energy = 0.9896899E-02-0.376E-03 d Force =-0.1648784E+01[-0.164E+01,-0.166E+01] d Ewald =-0.1748667E+01 0.999E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009897 1 .order -0.010279 -0.012360 -0.008198 (g-gl).g = 0.519E-01 g.g = 0.440E-01 gl.gl = 0.920E-01 g(Force) = 0.424E-01 g(Stress)= 0.156E-02 ortho = 0.128E-02 gamma = 0.56414 trial = 0.27644 opt step = 0.82101 (harmonic = 0.82101) maximal distance =0.03181589 next E = -676.959193 (d E = -0.01835) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3116521E-02 (-0.6416070E+00) number of electron 559.9999929 magnetization augmentation part 35.0603914 magnetization free energy = -0.676947884254E+03 energy without entropy= -0.676947884254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1123729E-01 (-0.1398437E-01) number of electron 559.9999929 magnetization augmentation part 35.0527345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0686 1.0686 free energy = -0.676959121539E+03 energy without entropy= -0.676959121539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1001162E-02 (-0.3540261E-03) number of electron 559.9999929 magnetization augmentation part 35.0543031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5055 1.0699 1.9411 free energy = -0.676958120377E+03 energy without entropy= -0.676958120377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) : 0.1214188E-03 (-0.1813555E-03) number of electron 559.9999929 magnetization augmentation part 35.0543031 magnetization free energy = -0.676957998959E+03 energy without entropy= -0.676957998959E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0594 2 -35.0594 3 -34.8153 4 -34.8153 5 -34.6257 6 -34.6257 7 -34.6257 8 -34.6257 9 -38.9069 10 -39.4717 11 -38.6351 12 -38.6351 13 -38.5724 14 -38.5724 15 -38.5724 16 -38.5724 17 -94.7810 18 -94.7810 19 -94.7810 20 -94.7810 21 -94.6296 22 -94.6297 23 -94.6296 24 -94.6297 25 -93.7849 26 -93.7849 27 -93.4740 28 -93.4740 29 -93.1231 30 -93.1230 31 -93.1231 32 -93.1230 33 -74.2339 34 -74.2338 35 -74.2339 36 -74.2338 37 -74.2892 38 -74.2893 39 -74.2892 40 -74.2893 41 -74.3570 42 -74.3570 43 -74.3570 44 -74.3570 45 -74.4745 46 -74.4745 47 -74.4745 48 -74.4745 49 -74.4057 50 -74.4058 51 -74.4057 52 -74.4058 53 -74.3779 54 -74.3780 55 -74.3779 56 -74.3780 57 -74.4074 58 -74.4073 59 -74.4074 60 -74.4073 61 -73.9914 62 -73.9914 63 -73.9914 64 -73.9914 65 -75.7513 66 -75.7513 67 -75.1516 68 -75.1516 69 -74.9757 70 -74.9758 71 -74.9757 72 -74.9758 73 -74.5427 74 -74.5427 75 -74.5427 76 -74.5427 77 -74.8643 78 -74.8642 79 -74.8643 80 -74.8642 81 -74.7755 82 -74.7754 83 -74.7755 84 -74.7754 85 -75.0878 86 -75.0878 87 -38.8585 88 -38.8585 89 -39.4727 90 -39.4727 91 -37.7648 92 -37.7648 93 -39.2555 94 -39.2555 95 -38.0272 96 -38.0271 97 -38.0272 98 -38.0271 99 -38.5087 100 -38.5086 101 -38.5087 102 -38.5086 103 -37.7613 104 -37.7615 105 -37.7613 106 -37.7615 107 -38.3318 108 -38.3318 109 -38.3318 110 -38.3318 111 -38.4722 112 -38.4718 113 -38.4722 114 -38.4718 115 -38.5378 116 -38.5379 117 -38.5378 118 -38.5379 119 -38.2940 120 -38.2940 121 -38.2940 122 -38.2940 123 -37.9606 124 -37.9606 125 -37.9606 126 -37.9606 127 -38.4398 128 -38.4398 129 -38.5811 130 -38.5811 E-fermi : -0.0717 XC(G=0): -8.7275 alpha+bet : -8.0211 Fermi energy: -0.0717009674 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7915 2.00000 2 -27.7914 2.00000 3 -27.5638 2.00000 4 -27.5638 2.00000 5 -27.3725 2.00000 6 -27.3725 2.00000 7 -27.3642 2.00000 8 -27.3641 2.00000 9 -23.2871 2.00000 10 -23.2754 2.00000 11 -23.2220 2.00000 12 -23.2181 2.00000 13 -23.1532 2.00000 14 -23.1458 2.00000 15 -23.0966 2.00000 16 -23.0902 2.00000 17 -20.4527 2.00000 18 -20.4427 2.00000 19 -20.0634 2.00000 20 -20.0479 2.00000 21 -19.6350 2.00000 22 -19.6308 2.00000 23 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energy(sigma->0) = -676.95799896 d Force = 0.5751069E-02[-0.306E-02, 0.146E-01] d Energy = 0.7263204E-02-0.151E-02 d Force =-0.3192212E+01[-0.315E+01,-0.323E+01] d Ewald =-0.3383866E+01 0.192E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.6319492E-02 (-0.8050009E-01) number of electron 559.9999939 magnetization augmentation part 35.0598998 magnetization free energy = -0.676964439869E+03 energy without entropy= -0.676964439869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1357700E-02 (-0.1734020E-02) number of electron 559.9999939 magnetization augmentation part 35.0571242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0411 1.0411 free energy = -0.676965797569E+03 energy without entropy= -0.676965797569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.9396097E-04 (-0.3860528E-04) number of electron 559.9999939 magnetization augmentation part 35.0571242 magnetization free energy = -0.676965703609E+03 energy without entropy= -0.676965703609E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0630 2 -35.0630 3 -34.8165 4 -34.8165 5 -34.6271 6 -34.6271 7 -34.6271 8 -34.6271 9 -38.9102 10 -39.4747 11 -38.6349 12 -38.6349 13 -38.5736 14 -38.5736 15 -38.5736 16 -38.5736 17 -94.7830 18 -94.7829 19 -94.7830 20 -94.7829 21 -94.6324 22 -94.6324 23 -94.6324 24 -94.6324 25 -93.7875 26 -93.7875 27 -93.4749 28 -93.4749 29 -93.1227 30 -93.1226 31 -93.1227 32 -93.1226 33 -74.2354 34 -74.2353 35 -74.2354 36 -74.2353 37 -74.2874 38 -74.2874 39 -74.2874 40 -74.2874 41 -74.3583 42 -74.3583 43 -74.3583 44 -74.3583 45 -74.4758 46 -74.4758 47 -74.4758 48 -74.4758 49 -74.3991 50 -74.3991 51 -74.3991 52 -74.3991 53 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0.172E-10 0.506E-11 -.457E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.17932 -0.00000 3.91319 -0.030723 -0.000000 -0.005760 5.45619 -0.00000 5.38123 0.030723 -0.000000 0.005760 2.96893 -0.00000 8.66320 0.021600 -0.000000 -0.009951 15.66659 -0.00000 0.63122 -0.021600 -0.000000 0.009951 22.52337 4.99921 7.87646 0.023764 0.001287 -0.001717 15.56418 4.99921 1.37967 -0.023764 0.001287 0.001717 5.83816 3.09329 1.39882 -0.023764 -0.001287 0.001717 12.79736 3.09329 7.89560 0.023764 -0.001287 -0.001717 9.31776 -0.00000 4.64721 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.45475 4.04625 4.65678 -0.000000 -0.000000 -0.000000 14.18077 4.04625 4.63764 -0.000000 -0.000000 -0.000000 19.24567 4.03231 2.28647 -0.003639 -0.004844 -0.002947 18.84188 4.03231 6.96966 0.003639 -0.004844 0.002947 9.11587 4.06019 6.98880 0.003639 0.004844 0.002947 9.51965 4.06019 2.30561 -0.003639 0.004844 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-0.069484 11.99517 -0.00000 8.82382 0.016861 -0.000000 -0.029532 6.64034 -0.00000 0.47060 -0.016861 -0.000000 0.029532 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9657036085 eV energy without entropy= -676.9657036085 energy(sigma->0) = -676.96570361 d Force = 0.7135200E-02[ 0.683E-02, 0.744E-02] d Energy = 0.7704650E-02-0.569E-03 d Force =-0.1905350E+00[-0.180E+00,-0.201E+00] d Ewald =-0.3423752E+00 0.152E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007705 1 .order -0.007514 -0.007813 -0.007216 (g-gl).g = 0.800E-01 g.g = 0.788E-01 gl.gl = 0.440E-01 g(Force) = 0.780E-01 g(Stress)= 0.833E-03 ortho =-0.424E-02 gamma = 1.81754 trial = 0.10986 opt step = 0.43943 (harmonic = 1.43679) maximal distance =0.03270099 next E = -677.009092 (d E = -0.05109) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4676234E-02 (-0.7175344E+00) number of electron 559.9999978 magnetization augmentation part 35.0703825 magnetization free energy = -0.676970473803E+03 energy without entropy= -0.676970473803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1174015E-01 (-0.1489899E-01) number of electron 559.9999978 magnetization augmentation part 35.0632345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0205 1.0205 free energy = -0.676982213956E+03 energy without entropy= -0.676982213956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9513616E-03 (-0.3696921E-03) number of electron 559.9999978 magnetization augmentation part 35.0632345 magnetization free energy = -0.676981262595E+03 energy without entropy= -0.676981262595E+03 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----------------------------------------------------------------------------------- 13.18178 -0.00000 3.91050 -0.027580 0.000000 -0.007841 5.45847 -0.00000 5.38180 0.027580 0.000000 0.007841 2.96620 -0.00000 8.66207 0.018859 0.000000 -0.009705 15.67405 -0.00000 0.63023 -0.018859 0.000000 0.009705 22.53181 4.99771 7.87210 0.011754 -0.001752 -0.003915 15.56835 4.99771 1.37606 -0.011754 -0.001752 0.003915 5.83840 3.08980 1.39813 -0.011754 0.001752 0.003915 12.80185 3.08980 7.89417 0.011754 0.001752 -0.003915 9.32012 -0.00000 4.64615 0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.45515 4.04375 4.65719 -0.000000 0.000000 0.000000 14.18510 4.04375 4.63511 0.000000 0.000000 0.000000 19.25293 4.02924 2.28310 0.011604 -0.004015 -0.010126 18.84723 4.02924 6.96506 -0.011604 -0.004015 0.010126 9.11727 4.05826 6.98713 -0.011604 0.004015 0.010126 9.52298 4.05826 2.30517 0.011604 0.004015 -0.010126 20.94889 5.38396 4.79187 -0.005549 -0.087329 0.000906 17.15127 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0.46813 -0.014806 0.000000 0.003825 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9812625946 eV energy without entropy= -676.9812625946 energy(sigma->0) = -676.98126259 d Force = 0.1437023E-01[ 0.826E-02, 0.205E-01] d Energy = 0.1555899E-01-0.119E-02 d Force =-0.4514571E+00[-0.360E+00,-0.543E+00] d Ewald =-0.8972993E+00 0.446E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4656335E-01 (-0.2859846E+01) number of electron 560.0000059 magnetization augmentation part 35.0880983 magnetization free energy = -0.676935650605E+03 energy without entropy= -0.676935650605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4556838E-01 (-0.5831195E-01) number of electron 560.0000059 magnetization augmentation part 35.0750005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0333 1.0333 free energy = -0.676981218984E+03 energy without entropy= -0.676981218984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.3875230E-02 (-0.1552282E-02) number of electron 560.0000059 magnetization augmentation part 35.0728054 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4594 1.0743 1.8445 free energy = -0.676977343754E+03 energy without entropy= -0.676977343754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.5380287E-03 (-0.7657243E-03) number of electron 560.0000059 magnetization augmentation part 35.0728054 magnetization free energy = -0.676976805725E+03 energy without entropy= -0.676976805725E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0857 2 -35.0857 3 -34.8369 4 -34.8369 5 -34.6545 6 -34.6545 7 -34.6545 8 -34.6545 9 -38.9078 10 -39.5110 11 -38.6512 12 -38.6511 13 -38.5745 14 -38.5745 15 -38.5745 16 -38.5745 17 -94.7913 18 -94.7913 19 -94.7913 20 -94.7913 21 -94.6424 22 -94.6424 23 -94.6424 24 -94.6424 25 -93.8005 26 -93.8005 27 -93.4764 28 -93.4764 29 -93.1168 30 -93.1168 31 -93.1168 32 -93.1168 33 -74.2107 34 -74.2107 35 -74.2107 36 -74.2107 37 -74.2894 38 -74.2895 39 -74.2894 40 -74.2895 41 -74.3425 42 -74.3425 43 -74.3425 44 -74.3425 45 -74.4845 46 -74.4844 47 -74.4845 48 -74.4844 49 -74.4089 50 -74.4089 51 -74.4089 52 -74.4089 53 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-.259E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18668 -0.00000 3.90512 -0.027113 -0.000000 -0.011736 5.46304 -0.00000 5.38295 0.027113 -0.000000 0.011736 2.96074 -0.00000 8.65982 0.008313 -0.000000 -0.022636 15.68898 -0.00000 0.62826 -0.008313 -0.000000 0.022636 22.54867 4.99471 7.86338 -0.008047 0.000465 -0.009087 15.57670 4.99471 1.36883 0.008047 0.000465 0.009087 5.83888 3.08281 1.39677 0.008047 -0.000465 0.009087 12.81084 3.08281 7.89131 -0.008047 -0.000465 -0.009087 9.32486 -0.00000 4.64404 -0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.45595 4.03876 4.65801 -0.000000 -0.000000 0.000000 14.19377 4.03876 4.63007 -0.000000 -0.000000 0.000000 19.26746 4.02311 2.27636 0.044952 -0.002601 -0.021041 18.85792 4.02311 6.95584 -0.044952 -0.002601 0.021041 9.12009 4.05441 6.98378 -0.044952 0.002601 0.021041 9.52963 4.05441 2.30430 0.044952 0.002601 -0.021041 20.96512 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-0.00000 8.82489 0.011550 -0.000000 0.043937 6.64200 -0.00000 0.46319 -0.011550 -0.000000 -0.043937 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9768057253 eV energy without entropy= -676.9768057253 energy(sigma->0) = -676.97680573 d Force =-0.8553195E-02[-0.336E-01, 0.165E-01] d Energy =-0.4456869E-02-0.410E-02 d Force =-0.3650449E+00[-0.368E-02,-0.726E+00] d Ewald =-0.1214299E+01 0.849E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1081637E-01 (-0.1214496E+01) number of electron 560.0000010 magnetization augmentation part 35.0639457 magnetization free energy = -0.676966527382E+03 energy without entropy= -0.676966527382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2085164E-01 (-0.2619762E-01) number of electron 560.0000010 magnetization augmentation part 35.0735960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9553 0.9553 free energy = -0.676987379018E+03 energy without entropy= -0.676987379018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1969762E-02 (-0.6024189E-03) number of electron 560.0000010 magnetization augmentation part 35.0713078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4228 1.0860 1.7597 free energy = -0.676985409256E+03 energy without entropy= -0.676985409256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.4032998E-03 (-0.3572948E-03) number of electron 560.0000010 magnetization augmentation part 35.0713078 magnetization free energy = -0.676985005956E+03 energy without entropy= -0.676985005956E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0806 2 -35.0806 3 -34.8328 4 -34.8328 5 -34.6482 6 -34.6482 7 -34.6482 8 -34.6482 9 -38.9050 10 -39.4953 11 -38.6472 12 -38.6472 13 -38.5729 14 -38.5729 15 -38.5729 16 -38.5729 17 -94.7901 18 -94.7901 19 -94.7901 20 -94.7901 21 -94.6374 22 -94.6375 23 -94.6374 24 -94.6375 25 -93.7949 26 -93.7949 27 -93.4757 28 -93.4757 29 -93.1219 30 -93.1219 31 -93.1219 32 -93.1219 33 -74.2262 34 -74.2261 35 -74.2262 36 -74.2261 37 -74.2856 38 -74.2856 39 -74.2856 40 -74.2856 41 -74.3517 42 -74.3517 43 -74.3517 44 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----------------------------------------------------------------------------------------------- -.160E-09 -.172E-09 -.173E-09 -.763E-12 -.537E-12 -.853E-13 0.000E+00 0.711E-14 -.533E-14 -.332E-11 -.595E-11 0.530E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18349 -0.00000 3.90862 -0.028471 -0.000000 -0.008528 5.46007 -0.00000 5.38220 0.028471 -0.000000 0.008528 2.96429 -0.00000 8.66128 0.013669 -0.000000 -0.016176 15.67927 -0.00000 0.62954 -0.013669 -0.000000 0.016176 22.53770 4.99666 7.86905 0.006339 -0.000348 -0.005887 15.57127 4.99666 1.37353 -0.006339 -0.000348 0.005887 5.83857 3.08735 1.39766 -0.006339 0.000348 0.005887 12.80500 3.08735 7.89317 0.006339 0.000348 -0.005887 9.32178 -0.00000 4.64541 0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.45543 4.04201 4.65747 0.000000 -0.000000 0.000000 14.18813 4.04201 4.63335 0.000000 -0.000000 0.000000 19.25801 4.02710 2.28074 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-0.009835 0.056751 12.42487 4.92228 2.68308 -0.072959 -0.009835 -0.056751 12.90285 -0.00000 7.49140 0.067502 -0.000000 0.031643 5.74071 -0.00000 1.79943 -0.067502 -0.000000 -0.031643 12.00228 -0.00000 8.82443 0.015172 -0.000000 0.012330 6.64128 -0.00000 0.46640 -0.015172 -0.000000 -0.012330 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9850059559 eV energy without entropy= -676.9850059559 energy(sigma->0) = -676.98500596 d Force = 0.7848768E-02[-0.617E-02, 0.219E-01] d Energy = 0.8200231E-02-0.351E-03 d Force = 0.1395682E+00[ 0.292E+00,-0.125E-01] d Ewald = 0.6941601E+00-0.555E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2800865E-02 (-0.1324525E+00) number of electron 560.0000029 magnetization augmentation part 35.0729472 magnetization free energy = -0.676982608391E+03 energy without entropy= -0.676982608391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2266521E-02 (-0.2781481E-02) number of electron 560.0000028 magnetization augmentation part 35.0703986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9213 0.9213 free energy = -0.676984874912E+03 energy without entropy= -0.676984874912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.2347949E-03 (-0.5192486E-04) number of electron 560.0000028 magnetization augmentation part 35.0703986 magnetization free energy = -0.676984640117E+03 energy without entropy= -0.676984640117E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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4.99601 1.37198 -0.002804 0.000810 0.006950 5.83867 3.08585 1.39736 -0.002804 -0.000810 0.006950 12.80693 3.08585 7.89256 0.002804 -0.000810 -0.006950 9.32280 -0.00000 4.64496 0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.45560 4.04093 4.65765 0.000000 0.000000 -0.000000 14.19000 4.04093 4.63227 0.000000 0.000000 -0.000000 19.26113 4.02578 2.27930 0.030172 -0.004057 -0.016774 18.85326 4.02578 6.95986 -0.030172 -0.004057 0.016774 9.11887 4.05609 6.98524 -0.030172 0.004057 0.016774 9.52673 4.05609 2.30468 0.030172 0.004057 -0.016774 20.95805 5.37872 4.78728 -0.094595 -0.062187 0.038350 17.15634 5.37872 4.45187 0.094595 -0.062187 -0.038350 7.42194 2.70315 4.47726 0.094595 0.062187 -0.038350 11.22365 2.70315 4.81266 -0.094595 0.062187 0.038350 16.69731 2.70742 9.15219 0.272077 0.011943 -0.126611 21.41708 2.70742 0.08696 -0.272077 0.011943 0.126611 11.68268 5.37445 0.11234 -0.272077 -0.011943 0.126611 6.96291 5.37445 9.17758 0.272077 -0.011943 -0.126611 3.87537 -0.00000 2.52587 0.010469 0.000000 0.006551 14.77022 -0.00000 6.76404 -0.010469 0.000000 -0.006551 2.10626 -0.00000 5.65200 -0.011311 0.000000 -0.057779 16.53934 -0.00000 3.63792 0.011311 0.000000 0.057779 22.84858 6.33835 1.23050 0.026086 0.020369 -0.015357 15.26581 6.33835 8.00865 -0.026086 0.020369 0.015357 5.53142 1.74351 8.03403 -0.026086 -0.020369 0.015357 13.11418 1.74351 1.25588 0.026086 -0.020369 -0.015357 20.13043 3.76752 8.51242 0.049342 0.048171 0.014314 17.98396 3.76752 0.72673 -0.049342 0.048171 -0.014314 8.24956 4.31435 0.75211 -0.049342 -0.048171 -0.014314 10.39604 4.31435 8.53781 0.049342 -0.048171 0.014314 20.54388 4.31386 3.86855 0.009920 -0.093234 -0.117525 17.57051 4.31386 5.37060 -0.009920 -0.093234 0.117525 7.83612 3.76800 5.39599 -0.009920 0.093234 0.117525 10.80948 3.76800 3.89393 0.009920 0.093234 -0.117525 20.39633 5.12788 6.13507 0.113876 0.083874 -0.008681 17.71806 5.12788 3.10408 -0.113876 0.083874 0.008681 7.98366 2.95398 3.12946 -0.113876 -0.083874 0.008681 10.66193 2.95398 6.16045 0.113876 -0.083874 -0.008681 20.50774 6.70796 4.28510 0.097094 0.036645 -0.008245 17.60665 6.70796 4.95405 -0.097094 0.036645 0.008245 7.87226 1.37391 4.97943 -0.097094 -0.036645 0.008245 10.77334 1.37391 4.31048 0.097094 -0.036645 -0.008245 20.06556 1.38295 8.97130 0.017360 -0.155351 -0.055571 18.04884 1.38295 0.26785 -0.017360 -0.155351 0.055571 8.31444 6.69891 0.29323 -0.017360 0.155351 0.055571 10.33116 6.69891 8.99668 0.017360 0.155351 -0.055571 20.88309 2.98356 1.45943 0.080530 -0.009921 -0.041476 17.23130 2.98356 7.77972 -0.080530 -0.009921 0.041476 7.49690 5.09831 7.80511 -0.080530 0.009921 0.041476 11.14870 5.09831 1.48481 0.080530 0.009921 -0.041476 22.44655 5.43996 4.88332 -0.167441 0.084280 0.011824 15.66784 5.43996 4.35583 0.167441 0.084280 -0.011824 5.93344 2.64190 4.38122 0.167441 -0.084280 -0.011824 12.71215 2.64190 4.90870 -0.167441 -0.084280 0.011824 3.41422 2.65144 0.15363 0.096477 0.015032 -0.016981 15.23137 2.65144 9.13629 -0.096477 0.015032 0.016981 24.96577 5.43043 9.11090 -0.096477 -0.015032 0.016981 13.14862 5.43043 0.12825 0.096477 -0.015032 -0.016981 0.76721 -0.00000 2.24311 -0.039828 0.000000 -0.030441 17.87839 -0.00000 7.04680 0.039828 0.000000 0.030441 9.68485 -0.00000 6.72855 -0.078082 0.000000 -0.103538 8.96075 -0.00000 2.56137 0.078082 0.000000 0.103538 3.55212 2.82044 6.10905 -0.039120 -0.089892 -0.004187 15.09348 2.82044 3.18087 0.039120 -0.089892 0.004187 24.82787 5.26143 3.15548 0.039120 0.089892 0.004187 13.28652 5.26143 6.08367 -0.039120 0.089892 -0.004187 19.87088 5.81622 1.46437 -0.136707 -0.075659 -0.005797 18.24351 5.81622 7.77479 0.136707 -0.075659 0.005797 8.50911 2.26565 7.80017 0.136707 0.075659 0.005797 10.13649 2.26565 1.48975 -0.136707 0.075659 -0.005797 19.29956 2.18478 6.16475 0.022799 -0.001497 -0.008346 18.81483 2.18478 3.07440 -0.022799 -0.001497 0.008346 9.08043 5.89709 3.09978 -0.022799 0.001497 0.008346 9.56517 5.89709 6.19014 0.022799 0.001497 -0.008346 3.53894 2.97550 3.18571 0.093280 0.023821 0.068071 15.10666 2.97550 6.10421 -0.093280 0.023821 -0.068071 24.84106 5.10637 6.07883 -0.093280 -0.023821 -0.068071 13.27333 5.10637 3.16033 0.093280 -0.023821 0.068071 11.97686 -0.00000 7.84162 -0.064731 0.000000 0.025814 6.66874 -0.00000 1.44830 0.064731 0.000000 -0.025814 1.76178 -0.00000 2.21611 0.024552 0.000000 -0.027731 16.88382 -0.00000 7.07380 -0.024552 0.000000 0.027731 0.57461 -0.00000 3.20615 0.090897 0.000000 -0.070369 18.07099 -0.00000 6.08377 -0.090897 0.000000 0.070369 10.62931 -0.00000 7.10025 0.003085 0.000000 0.018598 8.01629 -0.00000 2.18967 -0.003085 0.000000 -0.018598 9.11976 -0.00000 7.52331 0.052027 0.000000 -0.007819 9.52584 -0.00000 1.76661 -0.052027 0.000000 0.007819 4.20448 2.46791 6.79038 -0.027721 -0.005784 -0.012924 14.44112 2.46791 2.49954 0.027721 -0.005784 0.012924 24.17552 5.61396 2.47416 0.027721 0.005784 0.012924 13.93888 5.61396 6.76500 -0.027721 0.005784 -0.012924 2.99428 2.04605 5.85048 0.083074 0.071387 0.022891 15.65131 2.04605 3.43944 -0.083074 0.071387 -0.022891 25.38571 6.03581 3.41406 -0.083074 -0.071387 -0.022891 12.72868 6.03581 5.82509 0.083074 -0.071387 0.022891 20.84432 5.91604 1.30933 0.132227 0.000905 -0.006161 17.27007 5.91604 7.92982 -0.132227 0.000905 0.006161 7.53568 2.16583 7.95520 -0.132227 -0.000905 0.006161 11.10992 2.16583 1.33471 0.132227 -0.000905 -0.006161 19.66356 6.39057 2.23005 0.048371 0.068989 0.054365 18.45084 6.39057 7.00911 -0.048371 0.068989 -0.054365 8.71644 1.69130 7.03449 -0.048371 -0.068989 -0.054365 9.92916 1.69130 2.25543 0.048371 -0.068989 0.054365 20.13886 1.74511 5.90787 -0.014818 0.010819 -0.024401 17.97553 1.74511 3.33128 0.014818 0.010819 0.024401 8.24113 6.33676 3.35666 0.014818 -0.010819 0.024401 10.40446 6.33676 5.93326 -0.014818 -0.010819 -0.024401 18.87839 1.57803 6.81293 0.010091 -0.014918 -0.071384 19.23601 1.57803 2.42623 -0.010091 -0.014918 0.071384 9.50161 6.50384 2.45161 -0.010091 0.014918 0.071384 9.14399 6.50384 6.83831 0.010091 0.014918 -0.071384 3.66561 1.99892 3.10325 -0.015811 0.001291 -0.020943 14.97999 1.99892 6.18667 0.015811 0.001291 0.020943 24.71439 6.08295 6.16129 0.015811 -0.001291 0.020943 13.40001 6.08295 3.07787 -0.015811 -0.001291 -0.020943 22.16151 3.16017 2.65643 -0.086169 0.010176 -0.064475 15.95289 3.16017 6.58272 0.086169 0.010176 0.064475 6.21849 4.92169 6.60810 0.086169 -0.010176 0.064475 12.42711 4.92169 2.68182 -0.086169 -0.010176 -0.064475 12.90473 -0.00000 7.49268 0.100735 0.000000 0.020465 5.74087 -0.00000 1.79723 -0.100735 0.000000 -0.020465 12.00408 -0.00000 8.82458 0.013525 0.000000 0.022859 6.64152 -0.00000 0.46534 -0.013525 0.000000 -0.022859 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9846401167 eV energy without entropy= -676.9846401167 energy(sigma->0) = -676.98464012 d Force = 0.4004293E-03[-0.124E-02, 0.204E-02] d Energy =-0.3658392E-03 0.766E-03 d Force =-0.8221618E-01[-0.655E-01,-0.989E-01] d Ewald =-0.2665649E+00 0.184E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5491156E-02 (-0.3286224E+00) number of electron 560.0000054 magnetization augmentation part 35.0723397 magnetization free energy = -0.676990366067E+03 energy without entropy= -0.676990366067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.5964410E-02 (-0.7299202E-02) number of electron 560.0000054 magnetization augmentation part 35.0658988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0638 1.0638 free energy = -0.676996330478E+03 energy without entropy= -0.676996330478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.5538142E-03 (-0.1651745E-03) number of electron 560.0000054 magnetization augmentation part 35.0658988 magnetization free energy = -0.676995776663E+03 energy without entropy= -0.676995776663E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0847 2 -35.0847 3 -34.8337 4 -34.8337 5 -34.6521 6 -34.6521 7 -34.6521 8 -34.6521 9 -38.9032 10 -39.5027 11 -38.6538 12 -38.6538 13 -38.5786 14 -38.5786 15 -38.5786 16 -38.5786 17 -94.7922 18 -94.7922 19 -94.7922 20 -94.7922 21 -94.6441 22 -94.6441 23 -94.6441 24 -94.6441 25 -93.8054 26 -93.8054 27 -93.4739 28 -93.4739 29 -93.1212 30 -93.1211 31 -93.1212 32 -93.1211 33 -74.2247 34 -74.2246 35 -74.2247 36 -74.2246 37 -74.2880 38 -74.2880 39 -74.2880 40 -74.2880 41 -74.3594 42 -74.3594 43 -74.3594 44 -74.3594 45 -74.4692 46 -74.4691 47 -74.4692 48 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129 -38.5854 130 -38.5854 E-fermi : -0.0762 XC(G=0): -8.7247 alpha+bet : -8.0166 Fermi energy: -0.0761718325 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8160 2.00000 2 -27.8160 2.00000 3 -27.5817 2.00000 4 -27.5816 2.00000 5 -27.3978 2.00000 6 -27.3978 2.00000 7 -27.3895 2.00000 8 -27.3894 2.00000 9 -23.3152 2.00000 10 -23.3038 2.00000 11 -23.2501 2.00000 12 -23.2466 2.00000 13 -23.1244 2.00000 14 -23.1169 2.00000 15 -23.0679 2.00000 16 -23.0614 2.00000 17 -20.3398 2.00000 18 -20.3293 2.00000 19 -20.0690 2.00000 20 -20.0532 2.00000 21 -19.6574 2.00000 22 -19.6517 2.00000 23 -19.5834 2.00000 24 -19.5699 2.00000 25 -19.5554 2.00000 26 -19.5519 2.00000 27 -19.5396 2.00000 28 -19.5382 2.00000 29 -19.4914 2.00000 30 -19.4775 2.00000 31 -19.4567 2.00000 32 -19.4185 2.00000 33 -19.4127 2.00000 34 -19.3977 2.00000 35 -19.3243 2.00000 36 -19.3206 2.00000 37 -19.1988 2.00000 38 -19.1820 2.00000 39 -19.1043 2.00000 40 -19.0904 2.00000 41 -19.0578 2.00000 42 -19.0550 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2.98353 1.45511 0.063441 -0.002494 -0.004597 17.23341 2.98353 7.77873 -0.063441 -0.002494 0.004597 7.49618 5.09497 7.80617 -0.063441 0.002494 0.004597 11.15287 5.09497 1.48256 0.063441 0.002494 -0.004597 22.45064 5.43799 4.87988 -0.135579 0.072992 0.018491 15.67286 5.43799 4.35395 0.135579 0.072992 -0.018491 5.93563 2.64050 4.38140 0.135579 -0.072992 -0.018491 12.71341 2.64050 4.90733 -0.135579 -0.072992 0.018491 3.41631 2.65060 0.15149 -0.050794 0.022726 -0.009576 15.23273 2.65060 9.13724 0.050794 0.022726 0.009576 24.96996 5.42789 9.10979 0.050794 -0.022726 0.009576 13.15354 5.42789 0.12405 -0.050794 -0.022726 -0.009576 0.77246 -0.00000 2.24621 0.040048 0.000000 -0.029675 17.87659 -0.00000 7.04252 -0.040048 0.000000 0.029675 9.68933 -0.00000 6.72603 -0.087529 0.000000 -0.134126 8.95971 -0.00000 2.56270 0.087529 0.000000 0.134126 3.55052 2.81853 6.10984 0.027850 0.026203 0.007963 15.09853 2.81853 3.17889 -0.027850 0.026203 -0.007963 24.83576 5.25996 3.15144 -0.027850 -0.026203 -0.007963 13.28775 5.25996 6.08240 0.027850 -0.026203 0.007963 19.87779 5.81623 1.46405 -0.084625 -0.072925 -0.013918 18.24572 5.81623 7.76978 0.084625 -0.072925 0.013918 8.50849 2.26226 7.79723 0.084625 0.072925 0.013918 10.14056 2.26226 1.49150 -0.084625 0.072925 -0.013918 19.30440 2.18168 6.16507 0.028210 -0.021040 -0.004671 18.81911 2.18168 3.06876 -0.028210 -0.021040 0.004671 9.08188 5.89681 3.09621 -0.028210 0.021040 0.004671 9.56717 5.89681 6.19252 0.028210 0.021040 -0.004671 3.53969 2.97323 3.18776 0.024996 0.034347 0.019083 15.10936 2.97323 6.10097 -0.024996 0.034347 -0.019083 24.84659 5.10526 6.07353 -0.024996 -0.034347 -0.019083 13.27691 5.10526 3.16031 0.024996 -0.034347 0.019083 11.98051 -0.00000 7.84285 -0.055380 0.000000 0.001111 6.66854 -0.00000 1.44587 0.055380 0.000000 -0.001111 1.76881 -0.00000 2.20924 -0.054860 0.000000 -0.025684 16.88024 -0.00000 7.07949 0.054860 0.000000 0.025684 0.59280 -0.00000 3.21202 0.079428 0.000000 -0.076320 18.05625 -0.00000 6.07671 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1.68913 7.02837 -0.052834 -0.060143 -0.051349 9.94067 1.68913 2.26036 0.052834 -0.060143 0.051349 20.14230 1.74466 5.89820 -0.027303 0.016765 -0.017670 17.98120 1.74466 3.33564 0.027303 0.016765 0.017670 8.24397 6.33384 3.36309 0.027303 -0.016765 0.017670 10.40507 6.33384 5.92564 -0.027303 -0.016765 -0.017670 18.88995 1.57050 6.81404 0.014261 -0.001320 -0.089140 19.23356 1.57050 2.41980 -0.014261 -0.001320 0.089140 9.49633 6.50799 2.44725 -0.014261 0.001320 0.089140 9.15272 6.50799 6.84148 0.014261 0.001320 -0.089140 3.66718 1.99678 3.10365 -0.015173 0.005256 -0.018678 14.98187 1.99678 6.18508 0.015173 0.005256 0.018678 24.71910 6.08172 6.15764 0.015173 -0.005256 0.018678 13.40441 6.08172 3.07620 -0.015173 -0.005256 -0.018678 22.16712 3.15776 2.65165 -0.019964 -0.002212 -0.024836 15.95638 3.15776 6.58219 0.019964 -0.002212 0.024836 6.21915 4.92073 6.60964 0.019964 0.002212 0.024836 12.42990 4.92073 2.67909 -0.019964 0.002212 -0.024836 12.90906 -0.00000 7.49533 0.094927 0.000000 0.020597 5.73999 -0.00000 1.79340 -0.094927 0.000000 -0.020597 12.00729 -0.00000 8.82539 0.007435 0.000000 0.042141 6.64176 -0.00000 0.46334 -0.007435 0.000000 -0.042141 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9957766634 eV energy without entropy= -676.9957766634 energy(sigma->0) = -676.99577666 d Force = 0.1157942E-01[ 0.771E-02, 0.154E-01] d Energy = 0.1113655E-01 0.443E-03 d Force = 0.2763389E+01[ 0.280E+01, 0.273E+01] d Ewald = 0.2038142E+01 0.725E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011137 1 .order -0.011504 -0.015376 -0.007632 (g-gl).g = 0.791E-01 g.g = 0.742E-01 gl.gl = 0.788E-01 g(Force) = 0.741E-01 g(Stress)= 0.686E-04 ortho =-0.911E-02 gamma = 1.00334 trial = 0.23646 opt step = 0.46951 (harmonic = 0.46951) maximal distance =0.03711499 next E = -676.999905 (d E = -0.01526) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2475872E-02 (-0.3168753E+00) number of electron 560.0000071 magnetization augmentation part 35.0676656 magnetization free energy = -0.676993854605E+03 energy without entropy= -0.676993854605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5622806E-02 (-0.6969365E-02) number of electron 560.0000071 magnetization augmentation part 35.0614975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0856 1.0856 free energy = -0.676999477411E+03 energy without entropy= -0.676999477411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.4757249E-03 (-0.1615052E-03) number of electron 560.0000071 magnetization augmentation part 35.0614975 magnetization free energy = -0.676999001687E+03 energy without entropy= -0.676999001687E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0855 2 -35.0855 3 -34.8311 4 -34.8311 5 -34.6531 6 -34.6531 7 -34.6531 8 -34.6531 9 -38.8946 10 -39.5054 11 -38.6606 12 -38.6606 13 -38.5876 14 -38.5876 15 -38.5876 16 -38.5876 17 -94.7929 18 -94.7929 19 -94.7929 20 -94.7929 21 -94.6526 22 -94.6527 23 -94.6526 24 -94.6527 25 -93.8104 26 -93.8104 27 -93.4697 28 -93.4697 29 -93.1205 30 -93.1205 31 -93.1205 32 -93.1205 33 -74.2306 34 -74.2305 35 -74.2306 36 -74.2305 37 -74.2900 38 -74.2901 39 -74.2900 40 -74.2901 41 -74.3692 42 -74.3692 43 -74.3692 44 -74.3692 45 -74.4603 46 -74.4603 47 -74.4603 48 -74.4603 49 -74.4047 50 -74.4047 51 -74.4047 52 -74.4047 53 -74.3844 54 -74.3844 55 -74.3844 56 -74.3844 57 -74.4687 58 -74.4687 59 -74.4687 60 -74.4687 61 -74.0371 62 -74.0371 63 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2.00000 152 -5.1819 2.00000 153 -5.1511 2.00000 154 -5.1483 2.00000 155 -4.8170 2.00000 156 -4.7422 2.00000 157 -4.7121 2.00000 158 -4.5350 2.00000 159 -4.5009 2.00000 160 -4.4616 2.00000 161 -4.4320 2.00000 162 -4.3022 2.00000 163 -4.2880 2.00000 164 -4.1332 2.00000 165 -4.1295 2.00000 166 -4.0851 2.00000 167 -3.9230 2.00000 168 -3.9105 2.00000 169 -3.7521 2.00000 170 -3.5852 2.00000 171 -3.5462 2.00000 172 -3.5353 2.00000 173 -3.4162 2.00000 174 -3.4067 2.00000 175 -3.4029 2.00000 176 -3.3770 2.00000 177 -3.3729 2.00000 178 -3.3224 2.00000 179 -3.3176 2.00000 180 -3.2908 2.00000 181 -3.2500 2.00000 182 -3.2142 2.00000 183 -3.1795 2.00000 184 -3.1783 2.00000 185 -3.1536 2.00000 186 -3.1407 2.00000 187 -3.0870 2.00000 188 -3.0491 2.00000 189 -3.0289 2.00000 190 -2.9811 2.00000 191 -2.9287 2.00000 192 -2.9134 2.00000 193 -2.9117 2.00000 194 -2.9035 2.00000 195 -2.8511 2.00000 196 -2.8233 2.00000 197 -2.7978 2.00000 198 -2.7392 2.00000 199 -2.7136 2.00000 200 -2.6875 2.00000 201 -2.6845 2.00000 202 -2.6039 2.00000 203 -2.5092 2.00000 204 -2.5003 2.00000 205 -2.4884 2.00000 206 -2.4619 2.00000 207 -2.4579 2.00000 208 -2.4160 2.00000 209 -2.3725 2.00000 210 -2.3443 2.00000 211 -2.2488 2.00000 212 -2.1972 2.00000 213 -2.1737 2.00000 214 -2.1700 2.00000 215 -2.1683 2.00000 216 -2.1445 2.00000 217 -2.1045 2.00000 218 -2.0534 2.00000 219 -1.9364 2.00000 220 -1.9143 2.00000 221 -1.8920 2.00000 222 -1.8496 2.00000 223 -1.7738 2.00000 224 -1.7168 2.00000 225 -1.6839 2.00000 226 -1.6463 2.00000 227 -1.6318 2.00000 228 -1.6217 2.00000 229 -1.5943 2.00000 230 -1.5226 2.00000 231 -1.5193 2.00000 232 -1.5044 2.00000 233 -1.4961 2.00000 234 -1.4869 2.00000 235 -1.4112 2.00000 236 -1.3815 2.00000 237 -1.3593 2.00000 238 -1.3195 2.00000 239 -1.3089 2.00000 240 -1.2984 2.00000 241 -1.2892 2.00000 242 -1.2332 2.00000 243 -1.2246 2.00000 244 -1.2087 2.00000 245 -1.1284 2.00000 246 -1.0702 2.00000 247 -1.0614 2.00000 248 -1.0527 2.00000 249 -1.0055 2.00000 250 -0.9800 2.00000 251 -0.9386 2.00000 252 -0.9201 2.00000 253 -0.9188 2.00000 254 -0.9181 2.00000 255 -0.8891 2.00000 256 -0.8726 2.00000 257 -0.8425 2.00000 258 -0.8419 2.00000 259 -0.8294 2.00000 260 -0.8134 2.00000 261 -0.8017 2.00000 262 -0.7999 2.00000 263 -0.7785 2.00000 264 -0.7532 2.00000 265 -0.7446 2.00000 266 -0.7099 2.00000 267 -0.6900 2.00000 268 -0.6838 2.00000 269 -0.6558 2.00000 270 -0.6462 2.00000 271 -0.6418 2.00000 272 -0.6396 2.00000 273 -0.5842 2.00000 274 -0.5680 2.00000 275 -0.5367 2.00000 276 -0.5022 2.00000 277 -0.4981 2.00000 278 -0.4954 2.00000 279 -0.3503 2.00000 280 -0.3356 2.00000 281 4.7217 0.00000 282 5.6821 0.00000 283 6.0175 0.00000 284 6.4241 0.00000 285 6.4996 0.00000 286 6.7177 0.00000 287 6.7560 0.00000 288 6.8218 0.00000 289 6.8847 0.00000 290 6.9289 0.00000 291 7.1885 0.00000 292 7.2093 0.00000 293 7.2286 0.00000 294 7.3392 0.00000 295 7.4198 0.00000 296 7.4904 0.00000 297 7.5972 0.00000 298 7.6161 0.00000 299 7.6912 0.00000 300 7.7081 0.00000 301 7.8601 0.00000 302 7.8622 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6.64200 -0.00000 0.46138 -0.001658 -0.000000 -0.060935 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.9990016865 eV energy without entropy= -676.9990016865 energy(sigma->0) = -676.99900169 d Force = 0.3835164E-02[ 0.699E-04, 0.760E-02] d Energy = 0.3225023E-02 0.610E-03 d Force = 0.2794090E+01[ 0.283E+01, 0.276E+01] d Ewald = 0.2084298E+01 0.710E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1035449E-01 (-0.2782270E+00) number of electron 560.0000081 magnetization augmentation part 35.0567118 magnetization free energy = -0.677009831899E+03 energy without entropy= -0.677009831899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4613103E-02 (-0.6134567E-02) number of electron 560.0000081 magnetization augmentation part 35.0573113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9860 0.9860 free energy = -0.677014445002E+03 energy without entropy= -0.677014445002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.3882363E-03 (-0.1670161E-03) number of electron 560.0000081 magnetization augmentation part 35.0573113 magnetization free energy = -0.677014056765E+03 energy without entropy= -0.677014056765E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0829 2 -35.0829 3 -34.8283 4 -34.8283 5 -34.6507 6 -34.6508 7 -34.6507 8 -34.6508 9 -38.8916 10 -39.5052 11 -38.6611 12 -38.6611 13 -38.5910 14 -38.5910 15 -38.5910 16 -38.5910 17 -94.7918 18 -94.7918 19 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0.00000 328 8.6731 0.00000 329 8.7064 0.00000 330 8.8184 0.00000 331 8.8751 0.00000 332 8.8830 0.00000 333 8.8892 0.00000 334 8.8976 0.00000 335 8.9568 0.00000 336 8.9943 0.00000 337 8.9946 0.00000 338 8.9973 0.00000 339 9.0147 0.00000 340 9.0216 0.00000 341 9.0805 0.00000 342 9.1349 0.00000 343 9.1662 0.00000 344 9.1703 0.00000 345 9.2205 0.00000 346 9.2266 0.00000 347 9.2427 0.00000 348 9.2554 0.00000 349 9.2960 0.00000 350 9.3433 0.00000 351 9.3767 0.00000 352 9.4412 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.8144 2.00000 2 -27.8144 2.00000 3 -27.5764 2.00000 4 -27.5764 2.00000 5 -27.3964 2.00000 6 -27.3964 2.00000 7 -27.3881 2.00000 8 -27.3881 2.00000 9 -23.3232 2.00000 10 -23.3140 2.00000 11 -23.2601 2.00000 12 -23.2545 2.00000 13 -23.1217 2.00000 14 -23.1127 2.00000 15 -23.0631 2.00000 16 -23.0580 2.00000 17 -20.3115 2.00000 18 -20.3011 2.00000 19 -20.0456 2.00000 20 -20.0297 2.00000 21 -19.6611 2.00000 22 -19.6604 2.00000 23 -19.5862 2.00000 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1.99302 6.18237 0.015469 0.030963 0.011966 24.72119 6.07928 6.15088 0.015469 -0.030963 0.011966 13.40855 6.07928 3.07274 -0.015469 -0.030963 -0.011966 22.17207 3.15317 2.64267 0.043257 -0.010249 0.015383 15.95767 3.15317 6.58094 -0.043257 -0.010249 -0.015383 6.21786 4.91913 6.61244 -0.043257 0.010249 -0.015383 12.43226 4.91913 2.67417 0.043257 0.010249 0.015383 12.91445 -0.00000 7.50048 0.038401 -0.000000 0.029710 5.73567 -0.00000 1.78612 -0.038401 -0.000000 -0.029710 12.00967 -0.00000 8.82788 -0.009821 -0.000000 0.025983 6.64045 -0.00000 0.45873 0.009821 -0.000000 -0.025983 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0140567654 eV energy without entropy= -677.0140567654 energy(sigma->0) = -677.01405677 d Force = 0.1499841E-01[ 0.121E-01, 0.179E-01] d Energy = 0.1505508E-01-0.567E-04 d Force = 0.8627166E+00[ 0.894E+00, 0.832E+00] d Ewald = 0.1205176E+01-0.342E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015055 1 .order -0.015453 -0.018396 -0.012511 (g-gl).g = 0.503E-01 g.g = 0.657E-01 gl.gl = 0.742E-01 g(Force) = 0.632E-01 g(Stress)= 0.250E-02 ortho =-0.101E-02 gamma = 0.67842 trial = 0.28307 opt step = 0.88481 (harmonic = 0.88481) maximal distance =0.05048696 next E = -677.027752 (d E = -0.02875) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9900897E-02 (-0.1260120E+01) number of electron 560.0000085 magnetization augmentation part 35.0467479 magnetization free energy = -0.677004544104E+03 energy without entropy= -0.677004544104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2119512E-01 (-0.2771637E-01) number of electron 560.0000086 magnetization augmentation part 35.0478024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9903 0.9903 free energy = -0.677025739227E+03 energy without entropy= -0.677025739227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1842262E-02 (-0.8115420E-03) number of electron 560.0000086 magnetization augmentation part 35.0509044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 1.0240 1.9077 free energy = -0.677023896966E+03 energy without entropy= -0.677023896966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.7620431E-04 (-0.4991270E-03) number of electron 560.0000086 magnetization augmentation part 35.0509044 magnetization free energy = -0.677023820761E+03 energy without entropy= -0.677023820761E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0829 2 -35.0829 3 -34.8304 4 -34.8304 5 -34.6492 6 -34.6492 7 -34.6492 8 -34.6492 9 -38.8999 10 -39.4972 11 -38.6569 12 -38.6569 13 -38.5915 14 -38.5915 15 -38.5915 16 -38.5915 17 -94.7954 18 -94.7954 19 -94.7954 20 -94.7954 21 -94.6525 22 -94.6526 23 -94.6525 24 -94.6526 25 -93.8131 26 -93.8131 27 -93.4755 28 -93.4755 29 -93.1180 30 -93.1180 31 -93.1180 32 -93.1180 33 -74.2350 34 -74.2350 35 -74.2350 36 -74.2350 37 -74.2894 38 -74.2894 39 -74.2894 40 -74.2894 41 -74.3720 42 -74.3720 43 -74.3720 44 -74.3720 45 -74.5010 46 -74.5010 47 -74.5010 48 -74.5010 49 -74.4101 50 -74.4102 51 -74.4101 52 -74.4102 53 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-.404E-11 0.213E-10 0.179E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.17884 -0.00000 3.89791 -0.012538 -0.000000 -0.006159 5.46633 -0.00000 5.38668 0.012538 -0.000000 0.006159 2.95186 -0.00000 8.65787 -0.004235 -0.000000 -0.024531 15.69331 -0.00000 0.62672 0.004235 -0.000000 0.024531 22.54992 4.99133 7.85322 -0.007067 -0.006281 -0.002441 15.57398 4.99133 1.35979 0.007067 -0.006281 0.002441 5.83462 3.07488 1.39557 0.007067 0.006281 0.002441 12.81055 3.07488 7.88901 -0.007067 0.006281 -0.002441 9.32258 -0.00000 4.64229 0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.45290 4.03310 4.66019 0.000000 -0.000000 -0.000000 14.19227 4.03310 4.62440 0.000000 -0.000000 0.000000 19.27163 4.01619 2.26609 -0.008293 -0.004085 -0.040374 18.85227 4.01619 6.94692 0.008293 -0.004085 0.040374 9.11290 4.05002 6.98271 0.008293 0.004085 0.040374 9.53227 4.05002 2.30188 -0.008293 0.004085 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-0.044217 12.00801 -0.00000 8.83150 -0.034595 -0.000000 -0.051308 6.63716 -0.00000 0.45309 0.034595 -0.000000 0.051308 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0238207612 eV energy without entropy= -677.0238207612 energy(sigma->0) = -677.02382076 d Force = 0.7938970E-02[-0.976E-02, 0.256E-01] d Energy = 0.9763996E-02-0.183E-02 d Force = 0.2032855E+01[ 0.217E+01, 0.189E+01] d Ewald = 0.2769316E+01-0.736E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4384 total energy-change (2. order) : 0.1142224E-02 (-0.9434445E-01) number of electron 560.0000086 magnetization augmentation part 35.0552100 magnetization free energy = -0.677022754742E+03 energy without entropy= -0.677022754742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1633613E-02 (-0.2044344E-02) number of electron 560.0000086 magnetization augmentation part 35.0546212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8902 0.8902 free energy = -0.677024388354E+03 energy without entropy= -0.677024388354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.1895807E-03 (-0.4292871E-04) number of electron 560.0000086 magnetization augmentation part 35.0546212 magnetization free energy = -0.677024198774E+03 energy without entropy= -0.677024198774E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0837 2 -35.0837 3 -34.8312 4 -34.8312 5 -34.6495 6 -34.6495 7 -34.6495 8 -34.6495 9 -38.8987 10 -39.4969 11 -38.6563 12 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1.99047 6.18061 0.017447 0.064720 0.004943 24.71724 6.07741 6.14599 0.017447 -0.064720 0.004943 13.40826 6.07741 3.06992 -0.017447 -0.064720 -0.004943 22.17115 3.14976 2.63610 0.031576 -0.002794 0.011734 15.95434 3.14976 6.57981 -0.031576 -0.002794 -0.011734 6.21486 4.91812 6.61443 -0.031576 0.002794 -0.011734 12.43167 4.91812 2.67071 0.031576 0.002794 0.011734 12.91618 -0.00000 7.50440 -0.037320 0.000000 0.040989 5.73035 -0.00000 1.78074 0.037320 0.000000 -0.040989 12.00847 -0.00000 8.83051 -0.027570 0.000000 -0.031502 6.63806 -0.00000 0.45463 0.027570 0.000000 0.031502 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0241987736 eV energy without entropy= -677.0241987736 energy(sigma->0) = -677.02419877 d Force = 0.9542871E-03[-0.767E-03, 0.268E-02] d Energy = 0.3780124E-03 0.576E-03 d Force =-0.5892871E+00[-0.579E+00,-0.600E+00] d Ewald =-0.7892119E+00 0.200E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4885616E-02 (-0.2629540E+00) number of electron 560.0000088 magnetization augmentation part 35.0499014 magnetization free energy = -0.677029273971E+03 energy without entropy= -0.677029273971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.4807674E-02 (-0.6562515E-02) number of electron 560.0000088 magnetization augmentation part 35.0596151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0180 1.0180 free energy = -0.677034081645E+03 energy without entropy= -0.677034081645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5588415E-03 (-0.2020249E-03) number of electron 560.0000088 magnetization augmentation part 35.0596151 magnetization free energy = -0.677033522803E+03 energy without entropy= -0.677033522803E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0746 2 -35.0746 3 -34.8291 4 -34.8291 5 -34.6437 6 -34.6437 7 -34.6437 8 -34.6437 9 -38.8778 10 -39.5040 11 -38.6543 12 -38.6543 13 -38.5911 14 -38.5911 15 -38.5911 16 -38.5911 17 -94.7920 18 -94.7920 19 -94.7920 20 -94.7920 21 -94.6486 22 -94.6487 23 -94.6486 24 -94.6487 25 -93.8071 26 -93.8071 27 -93.4752 28 -93.4752 29 -93.1137 30 -93.1137 31 -93.1137 32 -93.1137 33 -74.2260 34 -74.2259 35 -74.2260 36 -74.2259 37 -74.3304 38 -74.3304 39 -74.3304 40 -74.3304 41 -74.3661 42 -74.3661 43 -74.3661 44 -74.3661 45 -74.4739 46 -74.4739 47 -74.4739 48 -74.4739 49 -74.4290 50 -74.4290 51 -74.4290 52 -74.4290 53 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alpha+bet : -8.0196 Fermi energy: -0.0904866500 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8065 2.00000 2 -27.8065 2.00000 3 -27.5775 2.00000 4 -27.5775 2.00000 5 -27.3894 2.00000 6 -27.3893 2.00000 7 -27.3811 2.00000 8 -27.3810 2.00000 9 -23.3199 2.00000 10 -23.3086 2.00000 11 -23.2543 2.00000 12 -23.2508 2.00000 13 -23.1349 2.00000 14 -23.1270 2.00000 15 -23.0782 2.00000 16 -23.0715 2.00000 17 -20.3009 2.00000 18 -20.2902 2.00000 19 -20.0231 2.00000 20 -20.0064 2.00000 21 -19.6502 2.00000 22 -19.6451 2.00000 23 -19.5884 2.00000 24 -19.5643 2.00000 25 -19.5612 2.00000 26 -19.5487 2.00000 27 -19.5121 2.00000 28 -19.4980 2.00000 29 -19.4856 2.00000 30 -19.4825 2.00000 31 -19.4577 2.00000 32 -19.4256 2.00000 33 -19.4105 2.00000 34 -19.3971 2.00000 35 -19.3173 2.00000 36 -19.3046 2.00000 37 -19.1955 2.00000 38 -19.1744 2.00000 39 -19.1023 2.00000 40 -19.1021 2.00000 41 -19.0747 2.00000 42 -19.0706 2.00000 43 -19.0389 2.00000 44 -19.0115 2.00000 45 -19.0043 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0.000E+00 0.129E-10 -.231E-10 -.941E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.17622 -0.00000 3.89722 -0.022090 -0.000000 -0.004601 5.46607 -0.00000 5.38631 0.022090 -0.000000 0.004601 2.95116 -0.00000 8.65606 0.001174 -0.000000 -0.028315 15.69113 -0.00000 0.62747 -0.001174 -0.000000 0.028315 22.54654 4.99093 7.85215 -0.007931 -0.003064 -0.004586 15.57156 4.99093 1.35966 0.007931 -0.003064 0.004586 5.83365 3.07453 1.39552 0.007931 0.003064 0.004586 12.80864 3.07453 7.88801 -0.007931 0.003064 -0.004586 9.32115 -0.00000 4.64177 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.45220 4.03273 4.65970 0.000000 -0.000000 0.000000 14.19010 4.03273 4.62384 0.000000 -0.000000 0.000000 19.26884 4.01572 2.26521 -0.012396 -0.004469 -0.051489 18.84926 4.01572 6.94659 0.012396 -0.004469 0.051489 9.11135 4.04974 6.98246 0.012396 0.004469 0.051489 9.53094 4.04974 2.30108 -0.012396 0.004469 -0.051489 20.95318 5.35980 4.76999 0.015826 0.068993 0.018090 17.16492 5.35980 4.44182 -0.015826 0.068993 -0.018090 7.42702 2.70566 4.47768 -0.015826 -0.068993 -0.018090 11.21528 2.70566 4.80585 0.015826 -0.068993 0.018090 16.69981 2.70352 9.14725 0.049799 0.024831 -0.011217 21.41829 2.70352 0.06456 -0.049799 0.024831 0.011217 11.68039 5.36194 0.10042 -0.049799 -0.024831 0.011217 6.96191 5.36194 9.18311 0.049799 -0.024831 -0.011217 3.88262 -0.00000 2.51483 0.016200 -0.000000 0.007742 14.75967 -0.00000 6.76871 -0.016200 -0.000000 -0.007742 2.10343 -0.00000 5.62666 -0.017897 -0.000000 -0.055129 16.53886 -0.00000 3.65687 0.017897 -0.000000 0.055129 22.87101 6.32822 1.20555 -0.011693 -0.002120 -0.012433 15.24709 6.32822 8.00626 0.011693 -0.002120 0.012433 5.50919 1.73724 8.04212 0.011693 0.002120 0.012433 13.13311 1.73724 1.24141 -0.011693 0.002120 -0.012433 20.12334 3.76659 8.50597 -0.028227 0.003380 0.014049 17.99476 3.76659 0.70583 0.028227 0.003380 -0.014049 8.25685 4.29887 0.74170 0.028227 -0.003380 -0.014049 10.38544 4.29887 8.54184 -0.028227 -0.003380 0.014049 20.54625 4.28886 3.85254 -0.021103 -0.027406 -0.006228 17.57185 4.28886 5.35926 0.021103 -0.027406 0.006228 7.83395 3.77660 5.39513 0.021103 0.027406 0.006228 10.80834 3.77660 3.88841 -0.021103 0.027406 -0.006228 20.39966 5.12029 6.12158 -0.019363 -0.008431 -0.015633 17.71844 5.12029 3.09022 0.019363 -0.008431 0.015633 7.98054 2.94517 3.12609 0.019363 0.008431 0.015633 10.66176 2.94517 6.15745 -0.019363 0.008431 -0.015633 20.50872 6.69019 4.26065 -0.025150 -0.005321 -0.035724 17.60938 6.69019 4.95115 0.025150 -0.005321 0.035724 7.87148 1.37527 4.98702 0.025150 0.005321 0.035724 10.77081 1.37527 4.29652 -0.025150 0.005321 -0.035724 20.05995 1.37476 8.96264 0.010575 -0.009632 -0.004529 18.05815 1.37476 0.24917 -0.010575 -0.009632 0.004529 8.32025 6.69070 0.28503 -0.010575 0.009632 0.004529 10.32205 6.69070 8.99850 0.010575 0.009632 -0.004529 20.89715 2.98312 1.43888 -0.009829 -0.035145 -0.017106 17.22095 2.98312 7.77293 0.009829 -0.035145 0.017106 7.48305 5.08234 7.80879 0.009829 0.035145 0.017106 11.15925 5.08234 1.47474 -0.009829 0.035145 -0.017106 22.43827 5.43316 4.86696 0.045027 -0.026256 -0.014984 15.67983 5.43316 4.34485 -0.045027 -0.026256 0.014984 5.94193 2.63231 4.38071 -0.045027 0.026256 0.014984 12.70037 2.63231 4.90282 0.045027 0.026256 -0.014984 3.40997 2.64877 0.14329 0.050278 -0.014126 0.001950 15.23232 2.64877 9.14025 -0.050278 -0.014126 -0.001950 24.97023 5.41669 9.10438 -0.050278 0.014126 -0.001950 13.14787 5.41669 0.10742 0.050278 0.014126 0.001950 0.79520 -0.00000 2.25591 -0.035940 -0.000000 -0.079062 17.84709 -0.00000 7.02762 0.035940 -0.000000 0.079062 9.69157 -0.00000 6.70919 0.080370 -0.000000 -0.003719 8.95073 -0.00000 2.57435 -0.080370 -0.000000 0.003719 3.54375 2.81820 6.11244 -0.004849 -0.020328 -0.012986 15.09854 2.81820 3.17109 0.004849 -0.020328 0.012986 24.83644 5.24726 3.13523 0.004849 0.020328 0.012986 13.28166 5.24726 6.07658 -0.004849 0.020328 -0.012986 19.88445 5.81419 1.46256 0.028908 -0.013160 0.021211 18.23365 5.81419 7.74924 -0.028908 -0.013160 -0.021211 8.49574 2.25127 7.78511 -0.028908 0.013160 -0.021211 10.14655 2.25127 1.49843 0.028908 0.013160 0.021211 19.30399 2.16962 6.16442 0.012061 0.037744 -0.034053 18.81411 2.16962 3.04739 -0.012061 0.037744 0.034053 9.07621 5.89584 3.08325 -0.012061 -0.037744 0.034053 9.56608 5.89584 6.20028 0.012061 -0.037744 -0.034053 3.53615 2.96600 3.19329 0.019879 0.005024 -0.007028 15.10614 2.96600 6.09024 -0.019879 0.005024 0.007028 24.84404 5.09947 6.05438 -0.019879 -0.005024 0.007028 13.27406 5.09947 3.15743 0.019879 -0.005024 -0.007028 11.98070 -0.00000 7.84645 0.028320 -0.000000 0.018013 6.66160 -0.00000 1.43708 -0.028320 -0.000000 -0.018013 1.78719 -0.00000 2.18207 0.022056 -0.000000 -0.048343 16.85510 -0.00000 7.10147 -0.022056 -0.000000 0.048343 0.66325 -0.00000 3.22864 0.024490 -0.000000 -0.015776 17.97905 -0.00000 6.05489 -0.024490 -0.000000 0.015776 10.64116 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-0.001539 9.97700 1.68008 2.27816 0.055083 -0.000560 0.001539 20.13302 1.74365 5.86013 0.019989 -0.003653 -0.031356 17.98508 1.74365 3.35167 -0.019989 -0.003653 0.031356 8.24718 6.32181 3.38754 -0.019989 0.003653 0.031356 10.39511 6.32181 5.89600 0.019989 0.003653 -0.031356 18.91359 1.54250 6.81115 -0.024165 -0.016237 -0.071053 19.20450 1.54250 2.40066 0.024165 -0.016237 0.071053 9.46660 6.52296 2.43652 0.024165 0.016237 0.071053 9.17569 6.52296 6.84701 -0.024165 0.016237 -0.071053 3.66806 1.99028 3.10422 -0.010524 0.013567 -0.008777 14.97424 1.99028 6.17931 0.010524 0.013567 0.008777 24.71214 6.07518 6.14345 0.010524 -0.013567 0.008777 13.40596 6.07518 3.06836 -0.010524 -0.013567 -0.008777 22.16811 3.14790 2.63329 -0.014866 0.006618 -0.018232 15.94998 3.14790 6.57851 0.014866 0.006618 0.018232 6.21208 4.91756 6.61438 0.014866 -0.006618 0.018232 12.43021 4.91756 2.66916 -0.014866 -0.006618 -0.018232 12.91478 -0.00000 7.50638 0.000129 -0.000000 0.025032 5.72751 -0.00000 1.77716 -0.000129 -0.000000 -0.025032 12.00592 -0.00000 8.83028 -0.026593 -0.000000 -0.007019 6.63637 -0.00000 0.45325 0.026593 -0.000000 0.007019 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0335228032 eV energy without entropy= -677.0335228032 energy(sigma->0) = -677.03352280 d Force = 0.9467474E-02[ 0.346E-02, 0.155E-01] d Energy = 0.9324030E-02 0.143E-03 d Force =-0.1921852E+01[-0.192E+01,-0.192E+01] d Ewald = 0.6011241E+00-0.252E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009324 1 .order -0.009572 -0.015528 -0.003615 (g-gl).g = 0.397E-01 g.g = 0.400E-01 gl.gl = 0.657E-01 g(Force) = 0.390E-01 g(Stress)= 0.992E-03 ortho = 0.323E-02 gamma = 0.60507 trial = 0.37045 opt step = 0.48287 (harmonic = 0.48287) maximal distance =0.01784829 next E = -677.034319 (d E = -0.01012) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.5599500E-03 (-0.2289276E-01) number of electron 560.0000088 magnetization augmentation part 35.0614690 magnetization free energy = -0.677033521695E+03 energy without entropy= -0.677033521695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2615059E-03 (-0.4927728E-03) number of electron 560.0000088 magnetization augmentation part 35.0614690 magnetization free energy = -0.677033783201E+03 energy without entropy= -0.677033783201E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0715 2 -35.0715 3 -34.8315 4 -34.8315 5 -34.6434 6 -34.6434 7 -34.6434 8 -34.6434 9 -38.8641 10 -39.5096 11 -38.6540 12 -38.6540 13 -38.5916 14 -38.5916 15 -38.5916 16 -38.5916 17 -94.7918 18 -94.7917 19 -94.7918 20 -94.7917 21 -94.6486 22 -94.6487 23 -94.6486 24 -94.6487 25 -93.8049 26 -93.8049 27 -93.4768 28 -93.4768 29 -93.1127 30 -93.1127 31 -93.1127 32 -93.1127 33 -74.2227 34 -74.2226 35 -74.2227 36 -74.2226 37 -74.3394 38 -74.3394 39 -74.3394 40 -74.3394 41 -74.3601 42 -74.3601 43 -74.3601 44 -74.3601 45 -74.4653 46 -74.4653 47 -74.4653 48 -74.4653 49 -74.4338 50 -74.4339 51 -74.4338 52 -74.4339 53 -74.3580 54 -74.3580 55 -74.3580 56 -74.3580 57 -74.4306 58 -74.4306 59 -74.4306 60 -74.4306 61 -74.0378 62 -74.0378 63 -74.0378 64 -74.0378 65 -75.6039 66 -75.6039 67 -75.0845 68 -75.0845 69 -74.9765 70 -74.9765 71 -74.9765 72 -74.9765 73 -74.5585 74 -74.5586 75 -74.5585 76 -74.5586 77 -74.8540 78 -74.8539 79 -74.8540 80 -74.8539 81 -74.7798 82 -74.7797 83 -74.7798 84 -74.7797 85 -75.0066 86 -75.0066 87 -38.7284 88 -38.7284 89 -39.2833 90 -39.2833 91 -37.8150 92 -37.8150 93 -39.1807 94 -39.1807 95 -38.0227 96 -38.0226 97 -38.0227 98 -38.0226 99 -38.5564 100 -38.5564 101 -38.5564 102 -38.5564 103 -37.8202 104 -37.8203 105 -37.8202 106 -37.8203 107 -38.3569 108 -38.3566 109 -38.3569 110 -38.3566 111 -38.4608 112 -38.4604 113 -38.4608 114 -38.4604 115 -38.4878 116 -38.4878 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0.24844 0.002089 -0.029377 0.012923 8.31968 6.69025 0.28468 0.002089 0.029377 0.012923 10.32133 6.69025 8.99837 -0.002089 0.029377 -0.012923 20.89652 2.98299 1.43807 -0.015026 -0.040696 -0.020505 17.21934 2.98299 7.77249 0.015026 -0.040696 0.020505 7.48192 5.08174 7.80873 0.015026 0.040696 0.020505 11.15910 5.08174 1.47431 -0.015026 0.040696 -0.020505 22.43641 5.43293 4.86628 0.052502 -0.039292 -0.022487 15.67944 5.43293 4.34428 -0.052502 -0.039292 0.022487 5.94202 2.63180 4.38052 -0.052502 0.039292 0.022487 12.69899 2.63180 4.90253 0.052502 0.039292 -0.022487 3.40893 2.64871 0.14289 0.094080 -0.020540 0.000397 15.23208 2.64871 9.14016 -0.094080 -0.020540 -0.000397 24.96950 5.41602 9.10392 -0.094080 0.020540 -0.000397 13.14635 5.41602 0.10664 0.094080 0.020540 0.000397 0.79618 -0.00000 2.25616 -0.035989 -0.000000 -0.090868 17.84483 -0.00000 7.02689 0.035989 -0.000000 0.090868 9.69121 -0.00000 6.70805 0.094182 -0.000000 -0.004465 8.94980 -0.00000 2.57499 -0.094182 -0.000000 0.004465 3.54307 2.81839 6.11205 0.010921 -0.030341 0.006478 15.09794 2.81839 3.17100 -0.010921 -0.030341 -0.006478 24.83537 5.24634 3.13475 -0.010921 0.030341 -0.006478 13.28049 5.24634 6.07581 0.010921 0.030341 0.006478 19.88436 5.81434 1.46303 -0.003472 -0.044530 -0.007471 18.23150 5.81434 7.74753 0.003472 -0.044530 0.007471 8.49408 2.25039 7.78378 0.003472 0.044530 0.007471 10.14693 2.25039 1.49927 -0.003472 0.044530 -0.007471 19.30300 2.16928 6.16411 0.016853 0.026637 -0.032260 18.81285 2.16928 3.04645 -0.016853 0.026637 0.032260 9.07543 5.89545 3.08269 -0.016853 -0.026637 0.032260 9.56558 5.89545 6.20036 0.016853 -0.026637 -0.032260 3.53566 2.96547 3.19329 0.035552 0.021771 0.004407 15.10535 2.96547 6.08975 -0.035552 0.021771 -0.004407 24.84277 5.09926 6.05351 -0.035552 -0.021771 -0.004407 13.27308 5.09926 3.15705 0.035552 -0.021771 0.004407 11.98045 -0.00000 7.84655 0.011829 -0.000000 0.016637 6.66057 -0.00000 1.43650 -0.011829 -0.000000 -0.016637 1.78810 -0.00000 2.18035 0.021413 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2.16989 1.32306 0.024534 0.003373 -0.007332 19.71621 6.38485 2.24242 0.048199 0.024217 0.034087 18.39964 6.38485 6.96814 -0.048199 0.024217 -0.034087 8.66222 1.67988 7.00438 -0.048199 -0.024217 -0.034087 9.97879 1.67988 2.27867 0.048199 -0.024217 0.034087 20.13163 1.74353 5.85787 0.014570 0.000971 -0.029401 17.98422 1.74353 3.35269 -0.014570 0.000971 0.029401 8.24680 6.32119 3.38893 -0.014570 -0.000971 0.029401 10.39421 6.32119 5.89412 0.014570 -0.000971 -0.029401 18.91380 1.54085 6.81052 -0.024506 -0.009383 -0.075849 19.20206 1.54085 2.40004 0.024506 -0.009383 0.075849 9.46464 6.52387 2.43628 0.024506 0.009383 0.075849 9.17638 6.52387 6.84677 -0.024506 0.009383 -0.075849 3.66784 1.99023 3.10413 -0.008250 -0.004487 -0.009950 14.97317 1.99023 6.17892 0.008250 -0.004487 0.009950 24.71059 6.07450 6.14268 0.008250 0.004487 0.009950 13.40526 6.07450 3.06788 -0.008250 0.004487 -0.009950 22.16719 3.14734 2.63244 -0.030510 0.009563 -0.028244 15.94866 3.14734 6.57812 0.030510 0.009563 0.028244 6.21124 4.91739 6.61436 0.030510 -0.009563 0.028244 12.42977 4.91739 2.66868 -0.030510 -0.009563 -0.028244 12.91436 -0.00000 7.50698 0.010692 -0.000000 0.020320 5.72665 -0.00000 1.77607 -0.010692 -0.000000 -0.020320 12.00515 -0.00000 8.83021 -0.026176 -0.000000 -0.000724 6.63586 -0.00000 0.45284 0.026176 -0.000000 0.000724 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0337832006 eV energy without entropy= -677.0337832006 energy(sigma->0) = -677.03378320 d Force = 0.4253924E-03[-0.198E-03, 0.105E-02] d Energy = 0.2603974E-03 0.165E-03 d Force =-0.5837958E+00[-0.584E+00,-0.584E+00] d Ewald = 0.1817238E+00-0.766E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3337006E-02 (-0.1299086E+00) number of electron 560.0000091 magnetization augmentation part 35.0548288 magnetization free energy = -0.677036858701E+03 energy without entropy= -0.677036858701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2333144E-02 (-0.3113937E-02) number of electron 560.0000091 magnetization augmentation part 35.0635375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0654 1.0654 free energy = -0.677039191844E+03 energy without entropy= -0.677039191844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.2550760E-03 (-0.7029015E-04) number of electron 560.0000091 magnetization augmentation part 35.0635375 magnetization free energy = -0.677038936768E+03 energy without entropy= -0.677038936768E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0687 2 -35.0687 3 -34.8291 4 -34.8291 5 -34.6400 6 -34.6400 7 -34.6400 8 -34.6400 9 -38.8581 10 -39.5080 11 -38.6496 12 -38.6496 13 -38.5899 14 -38.5899 15 -38.5899 16 -38.5899 17 -94.7918 18 -94.7918 19 -94.7918 20 -94.7918 21 -94.6463 22 -94.6464 23 -94.6463 24 -94.6464 25 -93.8016 26 -93.8016 27 -93.4770 28 -93.4770 29 -93.1101 30 -93.1102 31 -93.1101 32 -93.1102 33 -74.2330 34 -74.2330 35 -74.2330 36 -74.2330 37 -74.3209 38 -74.3210 39 -74.3209 40 -74.3210 41 -74.3638 42 -74.3639 43 -74.3638 44 -74.3639 45 -74.4804 46 -74.4803 47 -74.4804 48 -74.4803 49 -74.4324 50 -74.4325 51 -74.4324 52 -74.4325 53 -74.3675 54 -74.3675 55 -74.3675 56 -74.3675 57 -74.4285 58 -74.4284 59 -74.4285 60 -74.4284 61 -74.0198 62 -74.0198 63 -74.0198 64 -74.0198 65 -75.6013 66 -75.6013 67 -75.0877 68 -75.0877 69 -74.9762 70 -74.9762 71 -74.9762 72 -74.9762 73 -74.5633 74 -74.5633 75 -74.5633 76 -74.5633 77 -74.8520 78 -74.8519 79 -74.8520 80 -74.8519 81 -74.7763 82 -74.7762 83 -74.7763 84 -74.7762 85 -74.9943 86 -74.9943 87 -38.7080 88 -38.7080 89 -39.2634 90 -39.2634 91 -37.8455 92 -37.8455 93 -39.1760 94 -39.1760 95 -38.0128 96 -38.0127 97 -38.0128 98 -38.0127 99 -38.5654 100 -38.5654 101 -38.5654 102 -38.5654 103 -37.8412 104 -37.8412 105 -37.8412 106 -37.8412 107 -38.3704 108 -38.3701 109 -38.3704 110 -38.3701 111 -38.4490 112 -38.4486 113 -38.4490 114 -38.4486 115 -38.4775 116 -38.4775 117 -38.4775 118 -38.4775 119 -38.3091 120 -38.3093 121 -38.3091 122 -38.3093 123 -37.9467 124 -37.9468 125 -37.9467 126 -37.9468 127 -38.4093 128 -38.4093 129 -38.5334 130 -38.5334 E-fermi : 0.0245 XC(G=0): -8.7280 alpha+bet : -8.0227 Fermi energy: 0.0244722068 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8007 2.00000 2 -27.8007 2.00000 3 -27.5774 2.00000 4 -27.5774 2.00000 5 -27.3854 2.00000 6 -27.3854 2.00000 7 -27.3772 2.00000 8 -27.3771 2.00000 9 -23.3074 2.00000 10 -23.2960 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2.00000 161 -4.4463 2.00000 162 -4.3086 2.00000 163 -4.2981 2.00000 164 -4.1570 2.00000 165 -4.1355 2.00000 166 -4.1016 2.00000 167 -3.9346 2.00000 168 -3.9192 2.00000 169 -3.7395 2.00000 170 -3.5950 2.00000 171 -3.5452 2.00000 172 -3.5413 2.00000 173 -3.4148 2.00000 174 -3.3978 2.00000 175 -3.3871 2.00000 176 -3.3807 2.00000 177 -3.3728 2.00000 178 -3.3292 2.00000 179 -3.3223 2.00000 180 -3.3041 2.00000 181 -3.2608 2.00000 182 -3.2137 2.00000 183 -3.1754 2.00000 184 -3.1740 2.00000 185 -3.1667 2.00000 186 -3.1340 2.00000 187 -3.0892 2.00000 188 -3.0556 2.00000 189 -3.0253 2.00000 190 -2.9776 2.00000 191 -2.9383 2.00000 192 -2.9213 2.00000 193 -2.9183 2.00000 194 -2.8975 2.00000 195 -2.8605 2.00000 196 -2.8369 2.00000 197 -2.8058 2.00000 198 -2.7390 2.00000 199 -2.7110 2.00000 200 -2.6925 2.00000 201 -2.6677 2.00000 202 -2.5964 2.00000 203 -2.5181 2.00000 204 -2.5066 2.00000 205 -2.4899 2.00000 206 -2.4617 2.00000 207 -2.4562 2.00000 208 -2.4118 2.00000 209 -2.3710 2.00000 210 -2.3383 2.00000 211 -2.2385 2.00000 212 -2.1938 2.00000 213 -2.1621 2.00000 214 -2.1534 2.00000 215 -2.1533 2.00000 216 -2.1280 2.00000 217 -2.0845 2.00000 218 -2.0358 2.00000 219 -1.9144 2.00000 220 -1.9051 2.00000 221 -1.8791 2.00000 222 -1.8386 2.00000 223 -1.7574 2.00000 224 -1.7067 2.00000 225 -1.6801 2.00000 226 -1.6417 2.00000 227 -1.6311 2.00000 228 -1.6065 2.00000 229 -1.5859 2.00000 230 -1.5261 2.00000 231 -1.5156 2.00000 232 -1.4912 2.00000 233 -1.4845 2.00000 234 -1.4806 2.00000 235 -1.3991 2.00000 236 -1.3827 2.00000 237 -1.3602 2.00000 238 -1.3183 2.00000 239 -1.3027 2.00000 240 -1.2920 2.00000 241 -1.2920 2.00000 242 -1.2254 2.00000 243 -1.2250 2.00000 244 -1.2135 2.00000 245 -1.1127 2.00000 246 -1.0724 2.00000 247 -1.0593 2.00000 248 -1.0431 2.00000 249 -1.0075 2.00000 250 -0.9733 2.00000 251 -0.9377 2.00000 252 -0.9273 2.00000 253 -0.9197 2.00000 254 -0.9122 2.00000 255 -0.8818 2.00000 256 -0.8681 2.00000 257 -0.8585 2.00000 258 -0.8484 2.00000 259 -0.8239 2.00000 260 -0.8206 2.00000 261 -0.8052 2.00000 262 -0.7951 2.00000 263 -0.7855 2.00000 264 -0.7520 2.00000 265 -0.7403 2.00000 266 -0.7267 2.00000 267 -0.6854 2.00000 268 -0.6854 2.00000 269 -0.6654 2.00000 270 -0.6528 2.00000 271 -0.6413 2.00000 272 -0.6390 2.00000 273 -0.5831 2.00000 274 -0.5790 2.00000 275 -0.5342 2.00000 276 -0.4980 2.00000 277 -0.4928 2.00000 278 -0.4857 2.00000 279 -0.3344 2.00000 280 -0.3216 2.00000 281 4.7385 0.00000 282 5.7127 0.00000 283 6.0319 0.00000 284 6.4473 0.00000 285 6.5395 0.00000 286 6.7280 0.00000 287 6.7580 0.00000 288 6.8354 0.00000 289 6.8995 0.00000 290 6.9447 0.00000 291 7.2078 0.00000 292 7.2154 0.00000 293 7.2311 0.00000 294 7.3404 0.00000 295 7.4303 0.00000 296 7.4804 0.00000 297 7.5907 0.00000 298 7.6374 0.00000 299 7.6769 0.00000 300 7.7172 0.00000 301 7.8586 0.00000 302 7.8859 0.00000 303 7.8978 0.00000 304 7.9081 0.00000 305 7.9484 0.00000 306 7.9939 0.00000 307 8.0697 0.00000 308 8.0728 0.00000 309 8.1009 0.00000 310 8.1478 0.00000 311 8.1865 0.00000 312 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6.79614 -0.032884 0.012639 -0.026431 14.45137 2.46117 2.48457 0.032884 0.012639 0.026431 24.18923 5.60116 2.44718 0.032884 -0.012639 0.026431 13.92724 5.60116 6.75875 -0.032884 -0.012639 -0.026431 2.98551 2.04763 5.84850 0.011046 -0.017217 -0.017416 15.65523 2.04763 3.43221 -0.011046 -0.017217 0.017416 25.39309 6.01470 3.39482 -0.011046 0.017217 0.017416 12.72337 6.01470 5.81111 0.011046 0.017217 -0.017416 20.85935 5.89202 1.28435 0.087647 0.000379 -0.022067 17.25711 5.89202 7.92158 -0.087647 0.000379 0.022067 7.51925 2.17031 7.95897 -0.087647 -0.000379 0.022067 11.12149 2.17031 1.32174 0.087647 -0.000379 -0.022067 19.72311 6.38352 2.24260 0.039611 0.041788 0.068050 18.39336 6.38352 6.96333 -0.039611 0.041788 -0.068050 8.65550 1.67882 7.00072 -0.039611 -0.041788 -0.068050 9.98525 1.67882 2.27999 0.039611 -0.041788 0.068050 20.13175 1.74312 5.85117 -0.008833 0.017329 -0.022021 17.98472 1.74312 3.35476 0.008833 0.017329 0.022021 8.24686 6.31921 3.39215 0.008833 -0.017329 0.022021 10.39389 6.31921 5.88856 -0.008833 -0.017329 -0.022021 18.91655 1.53681 6.80661 -0.020232 0.010207 -0.089952 19.19992 1.53681 2.39932 0.020232 0.010207 0.089952 9.46206 6.52553 2.43671 0.020232 -0.010207 0.089952 9.17869 6.52553 6.84400 -0.020232 -0.010207 -0.089952 3.66767 1.98983 3.10339 -0.001212 -0.029297 -0.010132 14.97308 1.98983 6.17732 0.001212 -0.029297 0.010132 24.71094 6.07250 6.13993 0.001212 0.029297 0.010132 13.40553 6.07250 3.06600 -0.001212 0.029297 -0.010132 22.16792 3.14596 2.62912 -0.014997 0.010712 -0.016702 15.94855 3.14596 6.57681 0.014997 0.010712 0.016702 6.21069 4.91637 6.61420 0.014997 -0.010712 0.016702 12.43006 4.91637 2.66651 -0.014997 -0.010712 -0.016702 12.91540 -0.00000 7.50778 0.032823 -0.000000 0.015405 5.72535 -0.00000 1.77293 -0.032823 -0.000000 -0.015405 12.00452 -0.00000 8.82904 -0.019742 -0.000000 0.031571 6.63623 -0.00000 0.45167 0.019742 -0.000000 -0.031571 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0389367684 eV energy without entropy= -677.0389367684 energy(sigma->0) = -677.03893677 d Force = 0.4993181E-02[ 0.274E-02, 0.725E-02] d Energy = 0.5153568E-02-0.160E-03 d Force = 0.1904319E+01[ 0.191E+01, 0.190E+01] d Ewald = 0.4075639E+01-0.217E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005154 1 .order -0.005335 -0.007540 -0.003130 (g-gl).g = 0.259E-01 g.g = 0.203E-01 gl.gl = 0.400E-01 g(Force) = 0.196E-01 g(Stress)= 0.699E-03 ortho =-0.169E-02 gamma = 0.64703 trial = 0.39294 opt step = 0.67192 (harmonic = 0.67192) maximal distance =0.01666056 next E = -677.040230 (d E = -0.00645) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.4849235E-03 (-0.6409236E-01) number of electron 560.0000092 magnetization augmentation part 35.0568405 magnetization free energy = -0.677038706921E+03 energy without entropy= -0.677038706921E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.1057811E-02 (-0.1483489E-02) number of electron 560.0000092 magnetization augmentation part 35.0628620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0842 1.0842 free energy = -0.677039764732E+03 energy without entropy= -0.677039764732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1108934E-03 (-0.3590717E-04) number of electron 560.0000092 magnetization augmentation part 35.0628620 magnetization free energy = -0.677039653839E+03 energy without entropy= -0.677039653839E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0693 2 -35.0693 3 -34.8256 4 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88 -38.6937 89 -39.2510 90 -39.2510 91 -37.8682 92 -37.8682 93 -39.1819 94 -39.1819 95 -38.0043 96 -38.0043 97 -38.0043 98 -38.0043 99 -38.5693 100 -38.5693 101 -38.5693 102 -38.5693 103 -37.8598 104 -37.8599 105 -37.8598 106 -37.8599 107 -38.3837 108 -38.3834 109 -38.3837 110 -38.3834 111 -38.4395 112 -38.4391 113 -38.4395 114 -38.4391 115 -38.4698 116 -38.4698 117 -38.4698 118 -38.4698 119 -38.3099 120 -38.3101 121 -38.3099 122 -38.3101 123 -37.9411 124 -37.9412 125 -37.9411 126 -37.9412 127 -38.4055 128 -38.4055 129 -38.5312 130 -38.5312 E-fermi : 0.0219 XC(G=0): -8.7290 alpha+bet : -8.0242 Fermi energy: 0.0218882385 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8013 2.00000 2 -27.8013 2.00000 3 -27.5739 2.00000 4 -27.5738 2.00000 5 -27.3820 2.00000 6 -27.3820 2.00000 7 -27.3738 2.00000 8 -27.3737 2.00000 9 -23.3026 2.00000 10 -23.2910 2.00000 11 -23.2364 2.00000 12 -23.2327 2.00000 13 -23.1423 2.00000 14 -23.1342 2.00000 15 -23.0849 2.00000 16 -23.0781 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2.00000 267 -0.6868 2.00000 268 -0.6850 2.00000 269 -0.6633 2.00000 270 -0.6507 2.00000 271 -0.6386 2.00000 272 -0.6377 2.00000 273 -0.5855 2.00000 274 -0.5786 2.00000 275 -0.5327 2.00000 276 -0.4954 2.00000 277 -0.4923 2.00000 278 -0.4850 2.00000 279 -0.3310 2.00000 280 -0.3181 2.00000 281 4.7405 0.00000 282 5.7125 0.00000 283 6.0357 0.00000 284 6.4512 0.00000 285 6.5436 0.00000 286 6.7310 0.00000 287 6.7591 0.00000 288 6.8389 0.00000 289 6.9000 0.00000 290 6.9429 0.00000 291 7.2108 0.00000 292 7.2179 0.00000 293 7.2329 0.00000 294 7.3420 0.00000 295 7.4331 0.00000 296 7.4776 0.00000 297 7.5908 0.00000 298 7.6412 0.00000 299 7.6776 0.00000 300 7.7191 0.00000 301 7.8589 0.00000 302 7.8862 0.00000 303 7.8995 0.00000 304 7.9078 0.00000 305 7.9496 0.00000 306 7.9928 0.00000 307 8.0707 0.00000 308 8.0746 0.00000 309 8.1005 0.00000 310 8.1513 0.00000 311 8.1909 0.00000 312 8.2331 0.00000 313 8.2392 0.00000 314 8.2529 0.00000 315 8.3439 0.00000 316 8.3445 0.00000 317 8.3724 0.00000 318 8.3748 0.00000 319 8.4016 0.00000 320 8.4279 0.00000 321 8.4378 0.00000 322 8.4405 0.00000 323 8.5749 0.00000 324 8.5967 0.00000 325 8.6085 0.00000 326 8.6194 0.00000 327 8.6642 0.00000 328 8.6777 0.00000 329 8.7160 0.00000 330 8.8162 0.00000 331 8.8823 0.00000 332 8.9042 0.00000 333 8.9070 0.00000 334 8.9143 0.00000 335 8.9441 0.00000 336 8.9850 0.00000 337 8.9869 0.00000 338 9.0157 0.00000 339 9.0274 0.00000 340 9.0330 0.00000 341 9.0958 0.00000 342 9.1403 0.00000 343 9.1715 0.00000 344 9.2023 0.00000 345 9.2460 0.00000 346 9.2503 0.00000 347 9.2505 0.00000 348 9.2526 0.00000 349 9.3033 0.00000 350 9.3612 0.00000 351 9.3734 0.00000 352 9.3831 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.8013 2.00000 2 -27.8013 2.00000 3 -27.5739 2.00000 4 -27.5739 2.00000 5 -27.3820 2.00000 6 -27.3820 2.00000 7 -27.3737 2.00000 8 -27.3737 2.00000 9 -23.3016 2.00000 10 -23.2921 2.00000 11 -23.2374 2.00000 12 -23.2317 2.00000 13 -23.1429 2.00000 14 -23.1336 2.00000 15 -23.0841 2.00000 16 -23.0787 2.00000 17 -20.2772 2.00000 18 -20.2664 2.00000 19 -20.0370 2.00000 20 -20.0200 2.00000 21 -19.6453 2.00000 22 -19.6447 2.00000 23 -19.5697 2.00000 24 -19.5614 2.00000 25 -19.5475 2.00000 26 -19.5461 2.00000 27 -19.4997 2.00000 28 -19.4933 2.00000 29 -19.4905 2.00000 30 -19.4719 2.00000 31 -19.4532 2.00000 32 -19.4386 2.00000 33 -19.3988 2.00000 34 -19.3906 2.00000 35 -19.3468 2.00000 36 -19.3435 2.00000 37 -19.2042 2.00000 38 -19.1975 2.00000 39 -19.1187 2.00000 40 -19.0984 2.00000 41 -19.0649 2.00000 42 -19.0405 2.00000 43 -19.0356 2.00000 44 -19.0119 2.00000 45 -19.0051 2.00000 46 -18.9925 2.00000 47 -18.9848 2.00000 48 -18.9801 2.00000 49 -18.9586 2.00000 50 -18.9370 2.00000 51 -18.9360 2.00000 52 -18.9322 2.00000 53 -18.9059 2.00000 54 -18.8986 2.00000 55 -18.8631 2.00000 56 -18.8473 2.00000 57 -18.8366 2.00000 58 -18.8353 2.00000 59 -18.7906 2.00000 60 -18.7712 2.00000 61 -18.7394 2.00000 62 -18.7210 2.00000 63 -13.4942 2.00000 64 -13.4940 2.00000 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-0.100592 3.66755 1.98955 3.10287 0.003855 -0.048068 -0.010467 14.97301 1.98955 6.17618 -0.003855 -0.048068 0.010467 24.71118 6.07108 6.13798 -0.003855 0.048068 0.010467 13.40572 6.07108 3.06466 0.003855 0.048068 -0.010467 22.16844 3.14498 2.62676 -0.002506 0.011381 -0.007414 15.94846 3.14498 6.57588 0.002506 0.011381 0.007414 6.21029 4.91565 6.61408 0.002506 -0.011381 0.007414 12.43027 4.91565 2.66497 -0.002506 -0.011381 -0.007414 12.91614 -0.00000 7.50836 0.048432 0.000000 0.012137 5.72442 -0.00000 1.77069 -0.048432 0.000000 -0.012137 12.00407 -0.00000 8.82820 -0.015046 0.000000 0.054884 6.63649 -0.00000 0.45085 0.015046 0.000000 -0.054884 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0396538386 eV energy without entropy= -677.0396538386 energy(sigma->0) = -677.03965384 d Force = 0.7064794E-03[-0.531E-03, 0.194E-02] d Energy = 0.7170702E-03-0.106E-04 d Force = 0.1353487E+01[ 0.135E+01, 0.135E+01] d Ewald = 0.2894687E+01-0.154E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.3923015E-02 (-0.5094098E-01) number of electron 560.0000085 magnetization augmentation part 35.0570103 magnetization free energy = -0.677043687747E+03 energy without entropy= -0.677043687747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.8331763E-03 (-0.1071776E-02) number of electron 560.0000086 magnetization augmentation part 35.0605569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9395 0.9395 free energy = -0.677044520923E+03 energy without entropy= -0.677044520923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.7346989E-04 (-0.1968347E-04) number of electron 560.0000086 magnetization augmentation part 35.0605569 magnetization free energy = -0.677044447453E+03 energy without entropy= -0.677044447453E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0700 2 -35.0700 3 -34.8240 4 -34.8240 5 -34.6349 6 -34.6349 7 -34.6349 8 -34.6349 9 -38.8644 10 -39.5004 11 -38.6417 12 -38.6417 13 -38.5891 14 -38.5891 15 -38.5891 16 -38.5891 17 -94.7948 18 -94.7948 19 -94.7948 20 -94.7948 21 -94.6474 22 -94.6475 23 -94.6474 24 -94.6475 25 -93.7959 26 -93.7959 27 -93.4753 28 -93.4753 29 -93.1069 30 -93.1069 31 -93.1069 32 -93.1069 33 -74.2420 34 -74.2420 35 -74.2420 36 -74.2420 37 -74.3072 38 -74.3073 39 -74.3072 40 -74.3073 41 -74.3638 42 -74.3639 43 -74.3638 44 -74.3639 45 -74.4972 46 -74.4972 47 -74.4972 48 -74.4972 49 -74.4295 50 -74.4296 51 -74.4295 52 -74.4296 53 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0.226E-10 -.273E-10 0.574E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.17282 -0.00000 3.89157 -0.006481 0.000000 -0.003296 5.46898 -0.00000 5.38530 0.006481 0.000000 0.003296 2.94762 -0.00000 8.64884 -0.001627 0.000000 -0.023329 15.69418 -0.00000 0.62803 0.001627 0.000000 0.023329 22.54792 4.98769 7.84329 -0.004791 -0.005239 -0.001959 15.57256 4.98769 1.35508 0.004791 -0.005239 0.001959 5.83322 3.07118 1.39433 0.004791 0.005239 0.001959 12.80858 3.07118 7.88254 -0.004791 0.005239 -0.001959 9.32090 -0.00000 4.63844 0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.45123 4.02943 4.65806 0.000000 0.000000 0.000000 14.19057 4.02943 4.61881 0.000000 0.000000 0.000000 19.27109 4.01170 2.25542 -0.012452 -0.006989 -0.015834 18.84938 4.01170 6.94295 0.012452 -0.006989 0.015834 9.11004 4.04717 6.98220 0.012452 0.006989 0.015834 9.53175 4.04717 2.29467 -0.012452 0.006989 -0.015834 20.95289 5.35579 4.76133 0.038943 -0.091306 -0.028202 17.16758 5.35579 4.43704 -0.038943 -0.091306 0.028202 7.42824 2.70307 4.47629 -0.038943 0.091306 0.028202 11.21355 2.70307 4.80058 0.038943 0.091306 -0.028202 16.70202 2.70173 9.14146 -0.134186 -0.030228 0.006262 21.41846 2.70173 0.05691 0.134186 -0.030228 -0.006262 11.67912 5.35714 0.09616 0.134186 0.030228 -0.006262 6.96268 5.35714 9.18071 -0.134186 0.030228 0.006262 3.88588 -0.00000 2.51133 -0.000821 0.000000 0.006452 14.75592 -0.00000 6.76554 0.000821 0.000000 -0.006452 2.10086 -0.00000 5.61279 -0.020715 0.000000 -0.051451 16.54093 -0.00000 3.66408 0.020715 0.000000 0.051451 22.87700 6.32360 1.19583 -0.008879 -0.009132 -0.003342 15.24348 6.32360 8.00255 0.008879 -0.009132 0.003342 5.50414 1.73526 8.04179 0.008879 0.009132 0.003342 13.13766 1.73526 1.23508 -0.008879 0.009132 -0.003342 20.12020 3.76607 8.50133 -0.055194 0.022534 -0.014056 18.00028 3.76607 0.69704 0.055194 0.022534 0.014056 8.26094 4.29280 0.73629 0.055194 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0.033913 -0.029791 0.070120 20.13337 1.74274 5.84127 -0.019822 0.027621 -0.018481 17.98711 1.74274 3.35710 0.019822 0.027621 0.018481 8.24777 6.31613 3.39635 0.019822 -0.027621 0.018481 10.39403 6.31613 5.88052 -0.019822 -0.027621 -0.018481 18.92165 1.53146 6.79989 -0.019185 0.021810 -0.095562 19.19882 1.53146 2.39848 0.019185 0.021810 0.095562 9.45948 6.52740 2.43773 0.019185 -0.021810 0.095562 9.18231 6.52740 6.83914 -0.019185 -0.021810 -0.095562 3.66771 1.98888 3.10217 0.004351 -0.033790 -0.007814 14.97409 1.98888 6.17470 -0.004351 -0.033790 0.007814 24.71343 6.06999 6.13546 -0.004351 0.033790 0.007814 13.40705 6.06999 3.06292 0.004351 0.033790 -0.007814 22.17082 3.14409 2.62385 0.003715 0.013099 -0.001727 15.94965 3.14409 6.57452 -0.003715 0.013099 0.001727 6.21031 4.91478 6.61377 -0.003715 -0.013099 0.001727 12.43148 4.91478 2.66310 0.003715 -0.013099 -0.001727 12.91812 -0.00000 7.50849 0.040729 0.000000 0.013886 5.72368 -0.00000 1.76838 -0.040729 0.000000 -0.013886 12.00437 -0.00000 8.82740 -0.013563 0.000000 0.051151 6.63743 -0.00000 0.44947 0.013563 0.000000 -0.051151 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0444474535 eV energy without entropy= -677.0444474535 energy(sigma->0) = -677.04444745 d Force = 0.4492835E-02[ 0.408E-02, 0.491E-02] d Energy = 0.4793615E-02-0.301E-03 d Force = 0.1417761E+01[ 0.142E+01, 0.141E+01] d Ewald = 0.2593196E+01-0.118E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004794 1 .order -0.004902 -0.005315 -0.004490 (g-gl).g = 0.327E-01 g.g = 0.355E-01 gl.gl = 0.203E-01 g(Force) = 0.343E-01 g(Stress)= 0.121E-02 ortho =-0.105E-02 gamma = 1.61370 trial = 0.15712 opt step = 0.62848 (harmonic = 1.01210) maximal distance =0.02525384 next E = -677.056772 (d E = -0.01712) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2218524E-02 (-0.4626467E+00) number of electron 560.0000069 magnetization augmentation part 35.0425917 magnetization free energy = -0.677046739447E+03 energy without entropy= -0.677046739447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.7731540E-02 (-0.9950166E-02) number of electron 560.0000070 magnetization augmentation part 35.0540990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9218 0.9218 free energy = -0.677054470988E+03 energy without entropy= -0.677054470988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.7123689E-03 (-0.2085166E-03) number of electron 560.0000070 magnetization augmentation part 35.0540990 magnetization free energy = -0.677053758619E+03 energy without entropy= -0.677053758619E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0676 2 -35.0676 3 -34.8217 4 -34.8217 5 -34.6316 6 -34.6316 7 -34.6316 8 -34.6316 9 -38.8602 10 -39.4871 11 -38.6332 12 -38.6332 13 -38.5819 14 -38.5819 15 -38.5819 16 -38.5819 17 -94.7883 18 -94.7883 19 -94.7883 20 -94.7883 21 -94.6475 22 -94.6475 23 -94.6475 24 -94.6475 25 -93.7972 26 -93.7972 27 -93.4762 28 -93.4762 29 -93.1048 30 -93.1048 31 -93.1048 32 -93.1048 33 -74.2424 34 -74.2423 35 -74.2424 36 -74.2423 37 -74.2936 38 -74.2936 39 -74.2936 40 -74.2936 41 -74.3543 42 -74.3543 43 -74.3543 44 -74.3543 45 -74.5052 46 -74.5052 47 -74.5052 48 -74.5052 49 -74.4184 50 -74.4184 51 -74.4184 52 -74.4184 53 -74.3755 54 -74.3755 55 -74.3755 56 -74.3755 57 -74.4195 58 -74.4195 59 -74.4195 60 -74.4195 61 -74.0209 62 -74.0209 63 -74.0209 64 -74.0209 65 -75.5826 66 -75.5826 67 -75.0978 68 -75.0978 69 -74.9770 70 -74.9770 71 -74.9770 72 -74.9770 73 -74.5683 74 -74.5683 75 -74.5683 76 -74.5683 77 -74.8395 78 -74.8394 79 -74.8395 80 -74.8394 81 -74.7635 82 -74.7634 83 -74.7635 84 -74.7634 85 -74.9600 86 -74.9600 87 -38.6846 88 -38.6846 89 -39.2138 90 -39.2138 91 -37.9063 92 -37.9063 93 -39.1718 94 -39.1718 95 -38.0381 96 -38.0380 97 -38.0381 98 -38.0380 99 -38.5663 100 -38.5663 101 -38.5663 102 -38.5663 103 -37.8178 104 -37.8177 105 -37.8178 106 -37.8177 107 -38.3498 108 -38.3494 109 -38.3498 110 -38.3494 111 -38.4412 112 -38.4408 113 -38.4412 114 -38.4408 115 -38.4683 116 -38.4684 117 -38.4683 118 -38.4684 119 -38.2857 120 -38.2859 121 -38.2857 122 -38.2859 123 -37.9243 124 -37.9245 125 -37.9243 126 -37.9245 127 -38.3755 128 -38.3755 129 -38.5093 130 -38.5093 E-fermi : 0.0240 XC(G=0): -8.7317 alpha+bet : -8.0280 Fermi energy: 0.0240429307 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------- 13.17327 -0.00000 3.88632 0.000418 0.000000 -0.001325 5.47224 -0.00000 5.38401 -0.000418 0.000000 0.001325 2.94523 -0.00000 8.64265 -0.005184 0.000000 -0.020357 15.70027 -0.00000 0.62768 0.005184 0.000000 0.020357 22.55394 4.98487 7.83495 -0.008772 -0.004065 -0.004267 15.57727 4.98487 1.35062 0.008772 -0.004065 0.004267 5.83442 3.06871 1.39300 0.008772 0.004065 0.004267 12.81109 3.06871 7.87733 -0.008772 0.004065 -0.004267 9.32275 -0.00000 4.63517 0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.45133 4.02679 4.65636 0.000000 0.000000 0.000000 14.19418 4.02679 4.61397 0.000000 0.000000 -0.000000 19.27709 4.00844 2.24613 -0.006213 -0.008933 0.023512 18.85411 4.00844 6.93944 0.006213 -0.008933 -0.023512 9.11126 4.04513 6.98182 0.006213 0.008933 -0.023512 9.53424 4.04513 2.28851 -0.006213 0.008933 0.023512 20.95833 5.35216 4.75320 0.061317 -0.144341 -0.022070 17.17288 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0.028309 20.55210 4.27315 3.83928 0.018907 0.117033 0.079556 17.57911 4.27315 5.34628 -0.018907 0.117033 -0.079556 7.83626 3.78042 5.38867 -0.018907 -0.117033 -0.079556 10.80925 3.78042 3.88167 0.018907 -0.117033 0.079556 20.40564 5.11415 6.10554 -0.014960 0.025697 -0.038988 17.72556 5.11415 3.08003 0.014960 0.025697 0.038988 7.98271 2.93943 3.12241 0.014960 -0.025697 0.038988 10.66279 2.93943 6.14792 -0.014960 -0.025697 -0.038988 20.51279 6.67948 4.23658 -0.008809 -0.022714 -0.021572 17.61841 6.67948 4.94898 0.008809 -0.022714 0.021572 7.87556 1.37410 4.99137 0.008809 0.022714 0.021572 10.76994 1.37410 4.27896 -0.008809 0.022714 -0.021572 20.06479 1.36861 8.94735 0.010612 0.081584 -0.005147 18.06642 1.36861 0.23822 -0.010612 0.081584 0.005147 8.32357 6.68496 0.28060 -0.010612 -0.081584 0.005147 10.32194 6.68496 8.98973 0.010612 -0.081584 -0.005147 20.90846 2.97630 1.42415 -0.041781 -0.015682 0.043334 17.22275 2.97630 7.76142 0.041781 -0.015682 -0.043334 7.47990 5.07727 7.80380 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-0.00000 0.44533 0.009944 0.000000 -0.039309 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0537586186 eV energy without entropy= -677.0537586186 energy(sigma->0) = -677.05375862 d Force = 0.7989892E-02[ 0.375E-02, 0.122E-01] d Energy = 0.9311165E-02-0.132E-02 d Force = 0.4303090E+01[ 0.434E+01, 0.426E+01] d Ewald = 0.7832803E+01-0.353E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3322620E-01 (-0.1844900E+01) number of electron 560.0000057 magnetization augmentation part 35.0180121 magnetization free energy = -0.677021244787E+03 energy without entropy= -0.677021244787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3025844E-01 (-0.3963099E-01) number of electron 560.0000057 magnetization augmentation part 35.0415645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9242 0.9242 free energy = -0.677051503228E+03 energy without entropy= -0.677051503228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.2814462E-02 (-0.8620565E-03) number of electron 560.0000057 magnetization augmentation part 35.0446303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5072 1.0146 1.9997 free energy = -0.677048688765E+03 energy without entropy= -0.677048688765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.3827773E-03 (-0.6145825E-03) number of electron 560.0000057 magnetization augmentation part 35.0446303 magnetization free energy = -0.677048305988E+03 energy without entropy= -0.677048305988E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0728 2 -35.0728 3 -34.8302 4 -34.8302 5 -34.6348 6 -34.6348 7 -34.6348 8 -34.6348 9 -38.8476 10 -39.4523 11 -38.6134 12 -38.6133 13 -38.5655 14 -38.5655 15 -38.5655 16 -38.5655 17 -94.7821 18 -94.7821 19 -94.7821 20 -94.7821 21 -94.6637 22 -94.6638 23 -94.6637 24 -94.6638 25 -93.8006 26 -93.8006 27 -93.4801 28 -93.4801 29 -93.1058 30 -93.1058 31 -93.1058 32 -93.1058 33 -74.2434 34 -74.2434 35 -74.2434 36 -74.2434 37 -74.2619 38 -74.2619 39 -74.2619 40 -74.2619 41 -74.3439 42 -74.3439 43 -74.3439 44 -74.3439 45 -74.5121 46 -74.5121 47 -74.5121 48 -74.5121 49 -74.4022 50 -74.4023 51 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0.0259 XC(G=0): -8.7359 alpha+bet : -8.0338 Fermi energy: 0.0258733753 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8046 2.00000 2 -27.8046 2.00000 3 -27.5776 2.00000 4 -27.5775 2.00000 5 -27.3795 2.00000 6 -27.3794 2.00000 7 -27.3712 2.00000 8 -27.3711 2.00000 9 -23.2786 2.00000 10 -23.2667 2.00000 11 -23.2114 2.00000 12 -23.2075 2.00000 13 -23.1194 2.00000 14 -23.1110 2.00000 15 -23.0622 2.00000 16 -23.0552 2.00000 17 -20.2246 2.00000 18 -20.2130 2.00000 19 -20.0322 2.00000 20 -20.0133 2.00000 21 -19.6660 2.00000 22 -19.6613 2.00000 23 -19.5935 2.00000 24 -19.5922 2.00000 25 -19.5450 2.00000 26 -19.5338 2.00000 27 -19.4739 2.00000 28 -19.4628 2.00000 29 -19.4343 2.00000 30 -19.4300 2.00000 31 -19.4212 2.00000 32 -19.3934 2.00000 33 -19.3906 2.00000 34 -19.3762 2.00000 35 -19.3018 2.00000 36 -19.2847 2.00000 37 -19.1789 2.00000 38 -19.1757 2.00000 39 -19.1207 2.00000 40 -19.0827 2.00000 41 -19.0423 2.00000 42 -19.0217 2.00000 43 -18.9967 2.00000 44 -18.9739 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0.122E-10 -.467E-11 0.132E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.17416 -0.00000 3.87584 0.008570 -0.000000 0.002427 5.47876 -0.00000 5.38141 -0.008570 -0.000000 -0.002427 2.94046 -0.00000 8.63026 -0.015890 -0.000000 -0.024654 15.71246 -0.00000 0.62699 0.015890 -0.000000 0.024654 22.56598 4.97923 7.81826 -0.016810 0.000573 -0.012306 15.58668 4.97923 1.34170 0.016810 0.000573 0.012306 5.83681 3.06376 1.39034 0.016810 -0.000573 0.012306 12.81611 3.06376 7.86691 -0.016810 -0.000573 -0.012306 9.32646 -0.00000 4.62863 0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.45153 4.02150 4.65295 0.000000 -0.000000 0.000000 14.20139 4.02150 4.60430 0.000000 -0.000000 0.000000 19.28910 4.00193 2.22755 0.007977 -0.012927 0.108356 18.86356 4.00193 6.93241 -0.007977 -0.012927 -0.108356 9.11369 4.04106 6.98106 -0.007977 0.012927 -0.108356 9.53923 4.04106 2.27619 0.007977 0.012927 0.108356 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-0.00000 8.82019 -0.002805 -0.000000 0.009665 6.64589 -0.00000 0.43706 0.002805 -0.000000 -0.009665 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0483059879 eV energy without entropy= -677.0483059879 energy(sigma->0) = -677.04830599 d Force =-0.1040724E-01[-0.283E-01, 0.750E-02] d Energy =-0.5452631E-02-0.495E-02 d Force = 0.8827329E+01[ 0.898E+01, 0.867E+01] d Ewald = 0.1589963E+02-0.707E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7223494E-02 (-0.9468489E+00) number of electron 560.0000063 magnetization augmentation part 35.0697032 magnetization free energy = -0.677041465271E+03 energy without entropy= -0.677041465271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1595550E-01 (-0.2031734E-01) number of electron 560.0000063 magnetization augmentation part 35.0527630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8877 0.8877 free energy = -0.677057420771E+03 energy without entropy= -0.677057420771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1620446E-02 (-0.4517498E-03) number of electron 560.0000063 magnetization augmentation part 35.0467852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 1.0301 1.8755 free energy = -0.677055800325E+03 energy without entropy= -0.677055800325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.3755592E-03 (-0.2844552E-03) number of electron 560.0000063 magnetization augmentation part 35.0467852 magnetization free energy = -0.677055424766E+03 energy without entropy= -0.677055424766E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0737 2 -35.0737 3 -34.8316 4 -34.8316 5 -34.6364 6 -34.6364 7 -34.6364 8 -34.6364 9 -38.8557 10 -39.4736 11 -38.6263 12 -38.6263 13 -38.5769 14 -38.5769 15 -38.5769 16 -38.5769 17 -94.7851 18 -94.7851 19 -94.7851 20 -94.7851 21 -94.6536 22 -94.6537 23 -94.6536 24 -94.6537 25 -93.7955 26 -93.7955 27 -93.4771 28 -93.4771 29 -93.1072 30 -93.1072 31 -93.1072 32 -93.1072 33 -74.2488 34 -74.2487 35 -74.2488 36 -74.2487 37 -74.2859 38 -74.2859 39 -74.2859 40 -74.2859 41 -74.3461 42 -74.3461 43 -74.3461 44 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-0.025348 19.76473 6.37895 2.24362 0.034711 -0.081534 -0.031200 18.37259 6.37895 6.93466 -0.034711 -0.081534 0.031200 8.62774 1.67161 6.97882 -0.034711 0.081534 0.031200 10.01988 1.67161 2.28778 0.034711 0.081534 -0.031200 20.14060 1.74231 5.81708 0.001678 0.022812 -0.027642 17.99671 1.74231 3.36120 -0.001678 0.022812 0.027642 8.25186 6.30825 3.40536 -0.001678 -0.022812 0.027642 10.39575 6.30825 5.86124 0.001678 -0.022812 -0.027642 18.93654 1.51985 6.78132 -0.030905 0.012928 -0.072744 19.20078 1.51985 2.39696 0.030905 0.012928 0.072744 9.45593 6.53072 2.44112 0.030905 -0.012928 0.072744 9.19169 6.53072 6.82548 -0.030905 -0.012928 -0.072744 3.66845 1.98571 3.09887 0.006035 0.035693 0.005425 14.97917 1.98571 6.16774 -0.006035 0.035693 -0.005425 24.72402 6.06485 6.12357 -0.006035 -0.035693 -0.005425 13.41330 6.06485 3.05470 0.006035 -0.035693 0.005425 22.18206 3.13990 2.61012 0.030657 0.022372 0.024983 15.95526 3.13990 6.56816 -0.030657 0.022372 -0.024983 6.21041 4.91066 6.61232 -0.030657 -0.022372 -0.024983 12.43721 4.91066 2.65428 0.030657 -0.022372 0.024983 12.92744 -0.00000 7.50913 -0.002614 0.000000 0.024877 5.72017 -0.00000 1.75747 0.002614 0.000000 -0.024877 12.00576 -0.00000 8.82363 -0.007465 0.000000 0.031309 6.64185 -0.00000 0.44298 0.007465 0.000000 -0.031309 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0554247661 eV energy without entropy= -677.0554247661 energy(sigma->0) = -677.05542477 d Force = 0.8335227E-02[-0.360E-02, 0.203E-01] d Energy = 0.7118778E-02 0.122E-02 d Force =-0.6374698E+01[-0.630E+01,-0.645E+01] d Ewald =-0.1141799E+02 0.504E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5188470E-02 (-0.1717322E+00) number of electron 560.0000053 magnetization augmentation part 35.0495114 magnetization free energy = -0.677060988796E+03 energy without entropy= -0.677060988796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.3335519E-02 (-0.4059953E-02) number of electron 560.0000053 magnetization augmentation part 35.0534521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0878 1.0878 free energy = -0.677064324315E+03 energy without entropy= -0.677064324315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.3926160E-03 (-0.8961297E-04) number of electron 560.0000053 magnetization augmentation part 35.0534521 magnetization free energy = -0.677063931699E+03 energy without entropy= -0.677063931699E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0690 2 -35.0690 3 -34.8322 4 -34.8322 5 -34.6352 6 -34.6352 7 -34.6352 8 -34.6352 9 -38.8361 10 -39.4823 11 -38.6279 12 -38.6279 13 -38.5764 14 -38.5764 15 -38.5764 16 -38.5764 17 -94.7804 18 -94.7804 19 -94.7804 20 -94.7804 21 -94.6546 22 -94.6547 23 -94.6546 24 -94.6547 25 -93.7957 26 -93.7957 27 -93.4790 28 -93.4790 29 -93.1068 30 -93.1068 31 -93.1068 32 -93.1068 33 -74.2421 34 -74.2421 35 -74.2421 36 -74.2421 37 -74.2954 38 -74.2954 39 -74.2954 40 -74.2954 41 -74.3430 42 -74.3430 43 -74.3430 44 -74.3430 45 -74.4781 46 -74.4781 47 -74.4781 48 -74.4781 49 -74.4258 50 -74.4259 51 -74.4258 52 -74.4259 53 -74.3659 54 -74.3659 55 -74.3659 56 -74.3659 57 -74.4216 58 -74.4216 59 -74.4216 60 -74.4216 61 -74.0403 62 -74.0403 63 -74.0403 64 -74.0403 65 -75.5764 66 -75.5764 67 -75.0714 68 -75.0714 69 -74.9824 70 -74.9824 71 -74.9824 72 -74.9824 73 -74.5639 74 -74.5640 75 -74.5639 76 -74.5640 77 -74.8378 78 -74.8377 79 -74.8378 80 -74.8377 81 -74.7607 82 -74.7606 83 -74.7607 84 -74.7606 85 -74.9446 86 -74.9446 87 -38.7012 88 -38.7012 89 -39.2195 90 -39.2195 91 -37.8714 92 -37.8714 93 -39.1721 94 -39.1721 95 -38.0540 96 -38.0539 97 -38.0540 98 -38.0539 99 -38.5681 100 -38.5681 101 -38.5681 102 -38.5681 103 -37.8045 104 -37.8043 105 -37.8045 106 -37.8043 107 -38.3330 108 -38.3328 109 -38.3330 110 -38.3328 111 -38.4474 112 -38.4470 113 -38.4474 114 -38.4470 115 -38.4736 116 -38.4737 117 -38.4736 118 -38.4737 119 -38.2778 120 -38.2779 121 -38.2778 122 -38.2779 123 -37.9260 124 -37.9261 125 -37.9260 126 -37.9261 127 -38.3514 128 -38.3514 129 -38.4786 130 -38.4786 E-fermi : 0.0319 XC(G=0): -8.7335 alpha+bet : -8.0311 Fermi energy: 0.0318911806 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8014 2.00000 2 -27.8014 2.00000 3 -27.5804 2.00000 4 -27.5803 2.00000 5 -27.3807 2.00000 6 -27.3806 2.00000 7 -27.3724 2.00000 8 -27.3723 2.00000 9 -23.2925 2.00000 10 -23.2810 2.00000 11 -23.2260 2.00000 12 -23.2224 2.00000 13 -23.1324 2.00000 14 -23.1240 2.00000 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0.007086 -0.008673 -0.027161 3.53678 2.96103 3.18899 -0.015241 -0.041142 -0.049597 15.11339 2.96103 6.07438 0.015241 -0.041142 0.049597 24.86037 5.08651 6.02862 0.015241 0.041142 0.049597 13.28376 5.08651 3.14324 -0.015241 0.041142 -0.049597 11.99290 -0.00000 7.83920 -0.012863 -0.000000 0.006809 6.65727 -0.00000 1.42418 0.012863 -0.000000 -0.006809 1.80177 -0.00000 2.14313 -0.036642 -0.000000 -0.077675 16.84841 -0.00000 7.12024 0.036642 -0.000000 0.077675 0.72731 -0.00000 3.22779 -0.025860 -0.000000 -0.049085 17.92286 -0.00000 6.03558 0.025860 -0.000000 0.049085 10.64956 -0.00000 7.04523 0.151884 -0.000000 0.010833 8.00061 -0.00000 2.21814 -0.151884 -0.000000 -0.010833 9.17539 -0.00000 7.49819 -0.071180 -0.000000 -0.002301 9.47478 -0.00000 1.76518 0.071180 -0.000000 0.002301 4.18114 2.45430 6.79217 0.058601 -0.002264 0.047234 14.46903 2.45430 2.47121 -0.058601 -0.002264 -0.047234 24.21601 5.59323 2.42545 -0.058601 0.002264 -0.047234 13.92813 5.59323 6.74641 0.058601 0.002264 0.047234 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0.057479 9.19480 6.53150 6.82021 -0.039796 -0.004003 -0.057479 3.66889 1.98499 3.09788 0.005638 0.026816 0.003150 14.98128 1.98499 6.16549 -0.005638 0.026816 -0.003150 24.72826 6.06255 6.11974 -0.005638 -0.026816 -0.003150 13.41587 6.06255 3.05212 0.005638 -0.026816 0.003150 22.18683 3.13865 2.60596 0.002617 0.025120 0.007437 15.95730 3.13865 6.56591 -0.002617 0.025120 -0.007437 6.21032 4.90889 6.61166 -0.002617 -0.025120 -0.007437 12.43985 4.90889 2.65171 0.002617 -0.025120 0.007437 12.93097 -0.00000 7.50978 -0.012152 -0.000000 0.020096 5.71920 -0.00000 1.75359 0.012152 -0.000000 -0.020096 12.00655 -0.00000 8.82288 -0.010941 -0.000000 0.001402 6.64362 -0.00000 0.44050 0.010941 -0.000000 -0.001402 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0639316987 eV energy without entropy= -677.0639316987 energy(sigma->0) = -677.06393170 d Force = 0.8901952E-02[ 0.565E-02, 0.122E-01] d Energy = 0.8506933E-02 0.395E-03 d Force =-0.2856967E+01[-0.286E+01,-0.285E+01] d Ewald =-0.9964917E+00-0.186E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008507 1 .order -0.009168 -0.012331 -0.006005 (g-gl).g = 0.382E-01 g.g = 0.469E-01 gl.gl = 0.355E-01 g(Force) = 0.468E-01 g(Stress)= 0.946E-04 ortho = 0.596E-02 gamma = 1.07465 trial = 0.23135 opt step = 0.45099 (harmonic = 0.45099) maximal distance =0.01911531 next E = -677.067443 (d E = -0.01202) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1700064E-03 (-0.1527066E+00) number of electron 560.0000047 magnetization augmentation part 35.0576345 magnetization free energy = -0.677064154308E+03 energy without entropy= -0.677064154308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2701553E-02 (-0.3470287E-02) number of electron 560.0000047 magnetization augmentation part 35.0607793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1538 1.1538 free energy = -0.677066855861E+03 energy without entropy= -0.677066855861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3278676E-03 (-0.8686602E-04) number of electron 560.0000047 magnetization augmentation part 35.0607793 magnetization free energy = -0.677066527994E+03 energy without entropy= -0.677066527994E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0643 2 -35.0643 3 -34.8391 4 -34.8391 5 -34.6373 6 -34.6373 7 -34.6373 8 -34.6373 9 -38.8042 10 -39.4973 11 -38.6311 12 -38.6311 13 -38.5770 14 -38.5770 15 -38.5770 16 -38.5770 17 -94.7713 18 -94.7713 19 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-0.5440 2.00000 276 -0.5082 2.00000 277 -0.5038 2.00000 278 -0.5004 2.00000 279 -0.3251 2.00000 280 -0.3141 2.00000 281 4.7540 0.00000 282 5.7417 0.00000 283 6.0422 0.00000 284 6.4743 0.00000 285 6.5782 0.00000 286 6.7365 0.00000 287 6.7748 0.00000 288 6.8544 0.00000 289 6.9121 0.00000 290 6.9525 0.00000 291 7.2168 0.00000 292 7.2271 0.00000 293 7.2280 0.00000 294 7.3557 0.00000 295 7.4384 0.00000 296 7.4850 0.00000 297 7.6019 0.00000 298 7.6403 0.00000 299 7.6839 0.00000 300 7.7230 0.00000 301 7.8604 0.00000 302 7.8716 0.00000 303 7.9058 0.00000 304 7.9159 0.00000 305 7.9673 0.00000 306 8.0013 0.00000 307 8.0594 0.00000 308 8.0853 0.00000 309 8.1168 0.00000 310 8.1615 0.00000 311 8.1909 0.00000 312 8.2368 0.00000 313 8.2411 0.00000 314 8.2873 0.00000 315 8.3260 0.00000 316 8.3356 0.00000 317 8.3674 0.00000 318 8.3771 0.00000 319 8.4145 0.00000 320 8.4512 0.00000 321 8.4556 0.00000 322 8.4637 0.00000 323 8.5693 0.00000 324 8.6013 0.00000 325 8.6151 0.00000 326 8.6348 0.00000 327 8.6805 0.00000 328 8.7035 0.00000 329 8.7263 0.00000 330 8.8273 0.00000 331 8.8847 0.00000 332 8.8973 0.00000 333 8.8978 0.00000 334 8.9124 0.00000 335 8.9633 0.00000 336 8.9779 0.00000 337 8.9954 0.00000 338 9.0199 0.00000 339 9.0217 0.00000 340 9.0313 0.00000 341 9.1044 0.00000 342 9.1328 0.00000 343 9.1605 0.00000 344 9.2179 0.00000 345 9.2268 0.00000 346 9.2416 0.00000 347 9.2520 0.00000 348 9.2548 0.00000 349 9.3023 0.00000 350 9.3482 0.00000 351 9.3702 0.00000 352 9.4208 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.7967 2.00000 2 -27.7967 2.00000 3 -27.5871 2.00000 4 -27.5871 2.00000 5 -27.3825 2.00000 6 -27.3825 2.00000 7 -27.3742 2.00000 8 -27.3742 2.00000 9 -23.2924 2.00000 10 -23.2832 2.00000 11 -23.2282 2.00000 12 -23.2228 2.00000 13 -23.1376 2.00000 14 -23.1279 2.00000 15 -23.0792 2.00000 16 -23.0735 2.00000 17 -20.2792 2.00000 18 -20.2682 2.00000 19 -19.9920 2.00000 20 -19.9737 2.00000 21 -19.6620 2.00000 22 -19.6615 2.00000 23 -19.5871 2.00000 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-0.000825 24.73229 6.06036 6.11610 -0.005416 -0.016370 -0.000825 13.41832 6.06036 3.04968 0.005416 -0.016370 0.000825 22.19137 3.13747 2.60200 -0.024285 0.028365 -0.009443 15.95924 3.13747 6.56377 0.024285 0.028365 0.009443 6.21024 4.90720 6.61104 0.024285 -0.028365 0.009443 12.44236 4.90720 2.64927 -0.024285 -0.028365 -0.009443 12.93431 -0.00000 7.51040 -0.022551 0.000000 0.016886 5.71828 -0.00000 1.74990 0.022551 0.000000 -0.016886 12.00730 -0.00000 8.82216 -0.013774 0.000000 -0.026141 6.64530 -0.00000 0.43814 0.013774 0.000000 0.026141 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0665279936 eV energy without entropy= -677.0665279936 energy(sigma->0) = -677.06652799 d Force = 0.2870994E-02[ 0.380E-03, 0.536E-02] d Energy = 0.2596295E-02 0.275E-03 d Force =-0.2715919E+01[-0.272E+01,-0.271E+01] d Ewald =-0.9480318E+00-0.177E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4740937E-02 (-0.1765631E+00) number of electron 560.0000040 magnetization augmentation part 35.0712866 magnetization free energy = -0.677071596798E+03 energy without entropy= -0.677071596798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2979830E-02 (-0.3897192E-02) number of electron 560.0000040 magnetization augmentation part 35.0648455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0324 1.0324 free energy = -0.677074576627E+03 energy without entropy= -0.677074576627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2817503E-03 (-0.8558854E-04) number of electron 560.0000040 magnetization augmentation part 35.0648455 magnetization free energy = -0.677074294877E+03 energy without entropy= -0.677074294877E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0669 2 -35.0669 3 -34.8474 4 -34.8474 5 -34.6418 6 -34.6418 7 -34.6418 8 -34.6418 9 -38.7982 10 -39.5097 11 -38.6358 12 -38.6358 13 -38.5820 14 -38.5820 15 -38.5820 16 -38.5820 17 -94.7691 18 -94.7691 19 -94.7691 20 -94.7691 21 -94.6598 22 -94.6599 23 -94.6598 24 -94.6599 25 -93.7939 26 -93.7939 27 -93.4873 28 -93.4873 29 -93.1094 30 -93.1094 31 -93.1094 32 -93.1094 33 -74.2480 34 -74.2480 35 -74.2480 36 -74.2480 37 -74.2881 38 -74.2882 39 -74.2881 40 -74.2882 41 -74.3328 42 -74.3329 43 -74.3328 44 -74.3329 45 -74.4552 46 -74.4552 47 -74.4552 48 -74.4552 49 -74.4410 50 -74.4411 51 -74.4410 52 -74.4411 53 -74.3592 54 -74.3592 55 -74.3592 56 -74.3592 57 -74.4256 58 -74.4255 59 -74.4256 60 -74.4255 61 -74.0444 62 -74.0444 63 -74.0444 64 -74.0444 65 -75.5857 66 -75.5857 67 -75.0240 68 -75.0240 69 -74.9852 70 -74.9852 71 -74.9852 72 -74.9852 73 -74.5559 74 -74.5560 75 -74.5559 76 -74.5560 77 -74.8463 78 -74.8462 79 -74.8463 80 -74.8462 81 -74.7639 82 -74.7638 83 -74.7639 84 -74.7638 85 -74.9399 86 -74.9399 87 -38.7378 88 -38.7378 89 -39.2479 90 -39.2479 91 -37.7935 92 -37.7935 93 -39.1314 94 -39.1314 95 -38.0405 96 -38.0405 97 -38.0405 98 -38.0405 99 -38.5756 100 -38.5756 101 -38.5756 102 -38.5756 103 -37.8216 104 -37.8214 105 -37.8216 106 -37.8214 107 -38.3340 108 -38.3338 109 -38.3340 110 -38.3338 111 -38.4554 112 -38.4550 113 -38.4554 114 -38.4550 115 -38.4887 116 -38.4887 117 -38.4887 118 -38.4887 119 -38.2951 120 -38.2952 121 -38.2951 122 -38.2952 123 -37.9339 124 -37.9341 125 -37.9339 126 -37.9341 127 -38.3394 128 -38.3394 129 -38.4670 130 -38.4670 E-fermi : -0.0703 XC(G=0): -8.7334 alpha+bet : -8.0315 Fermi energy: -0.0703455831 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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2.00000 101 -8.6895 2.00000 102 -8.5756 2.00000 103 -8.0434 2.00000 104 -8.0238 2.00000 105 -7.8507 2.00000 106 -7.8193 2.00000 107 -7.6251 2.00000 108 -7.5695 2.00000 109 -7.5605 2.00000 110 -7.5494 2.00000 111 -7.4602 2.00000 112 -7.4385 2.00000 113 -7.3694 2.00000 114 -7.3662 2.00000 115 -7.3630 2.00000 116 -7.3302 2.00000 117 -7.3131 2.00000 118 -7.2716 2.00000 119 -7.1975 2.00000 120 -7.1875 2.00000 121 -7.1576 2.00000 122 -7.1537 2.00000 123 -7.0619 2.00000 124 -6.9364 2.00000 125 -6.8929 2.00000 126 -6.8603 2.00000 127 -6.8330 2.00000 128 -6.7862 2.00000 129 -6.6929 2.00000 130 -6.6477 2.00000 131 -6.5234 2.00000 132 -6.4851 2.00000 133 -6.4720 2.00000 134 -6.4698 2.00000 135 -6.4363 2.00000 136 -6.3350 2.00000 137 -6.3071 2.00000 138 -6.2358 2.00000 139 -6.1884 2.00000 140 -6.1173 2.00000 141 -6.1143 2.00000 142 -6.0754 2.00000 143 -6.0146 2.00000 144 -6.0028 2.00000 145 -5.9214 2.00000 146 -5.9038 2.00000 147 -5.7374 2.00000 148 -5.6890 2.00000 149 -5.4126 2.00000 150 -5.4124 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0.00000 302 7.8670 0.00000 303 7.9052 0.00000 304 7.9165 0.00000 305 7.9706 0.00000 306 8.0035 0.00000 307 8.0597 0.00000 308 8.0838 0.00000 309 8.1195 0.00000 310 8.1616 0.00000 311 8.1910 0.00000 312 8.2402 0.00000 313 8.2407 0.00000 314 8.2910 0.00000 315 8.3247 0.00000 316 8.3332 0.00000 317 8.3647 0.00000 318 8.3784 0.00000 319 8.4186 0.00000 320 8.4572 0.00000 321 8.4596 0.00000 322 8.4691 0.00000 323 8.5690 0.00000 324 8.6012 0.00000 325 8.6130 0.00000 326 8.6361 0.00000 327 8.6864 0.00000 328 8.7090 0.00000 329 8.7311 0.00000 330 8.8332 0.00000 331 8.8863 0.00000 332 8.8951 0.00000 333 8.8956 0.00000 334 8.9117 0.00000 335 8.9698 0.00000 336 8.9758 0.00000 337 9.0012 0.00000 338 9.0205 0.00000 339 9.0243 0.00000 340 9.0306 0.00000 341 9.1033 0.00000 342 9.1367 0.00000 343 9.1564 0.00000 344 9.2205 0.00000 345 9.2338 0.00000 346 9.2393 0.00000 347 9.2523 0.00000 348 9.2554 0.00000 349 9.3044 0.00000 350 9.3425 0.00000 351 9.3671 0.00000 352 9.4292 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.7991 2.00000 2 -27.7991 2.00000 3 -27.5949 2.00000 4 -27.5949 2.00000 5 -27.3867 2.00000 6 -27.3867 2.00000 7 -27.3784 2.00000 8 -27.3784 2.00000 9 -23.2944 2.00000 10 -23.2852 2.00000 11 -23.2304 2.00000 12 -23.2249 2.00000 13 -23.1456 2.00000 14 -23.1358 2.00000 15 -23.0870 2.00000 16 -23.0813 2.00000 17 -20.2860 2.00000 18 -20.2752 2.00000 19 -19.9703 2.00000 20 -19.9521 2.00000 21 -19.6588 2.00000 22 -19.6583 2.00000 23 -19.5830 2.00000 24 -19.5784 2.00000 25 -19.5606 2.00000 26 -19.5496 2.00000 27 -19.4937 2.00000 28 -19.4861 2.00000 29 -19.4481 2.00000 30 -19.4466 2.00000 31 -19.4457 2.00000 32 -19.4353 2.00000 33 -19.3984 2.00000 34 -19.3939 2.00000 35 -19.3244 2.00000 36 -19.3173 2.00000 37 -19.1761 2.00000 38 -19.1663 2.00000 39 -19.0888 2.00000 40 -19.0884 2.00000 41 -19.0528 2.00000 42 -19.0439 2.00000 43 -19.0390 2.00000 44 -19.0065 2.00000 45 -18.9942 2.00000 46 -18.9775 2.00000 47 -18.9710 2.00000 48 -18.9685 2.00000 49 -18.9381 2.00000 50 -18.9374 2.00000 51 -18.9338 2.00000 52 -18.9187 2.00000 53 -18.9002 2.00000 54 -18.8790 2.00000 55 -18.8435 2.00000 56 -18.8366 2.00000 57 -18.8294 2.00000 58 -18.8271 2.00000 59 -18.8074 2.00000 60 -18.7872 2.00000 61 -18.7717 2.00000 62 -18.7484 2.00000 63 -13.4941 2.00000 64 -13.4939 2.00000 65 -13.0452 2.00000 66 -13.0444 2.00000 67 -12.9179 2.00000 68 -12.9169 2.00000 69 -12.7511 2.00000 70 -12.7502 2.00000 71 -11.3376 2.00000 72 -11.3368 2.00000 73 -11.3071 2.00000 74 -11.3060 2.00000 75 -11.2834 2.00000 76 -11.2834 2.00000 77 -11.1425 2.00000 78 -11.1425 2.00000 79 -11.1055 2.00000 80 -11.1047 2.00000 81 -11.0989 2.00000 82 -11.0985 2.00000 83 -10.9947 2.00000 84 -10.9944 2.00000 85 -10.9444 2.00000 86 -10.9441 2.00000 87 -10.9105 2.00000 88 -10.9105 2.00000 89 -10.8917 2.00000 90 -10.8909 2.00000 91 -10.8854 2.00000 92 -10.8850 2.00000 93 -10.8731 2.00000 94 -10.8729 2.00000 95 -9.3067 2.00000 96 -9.2669 2.00000 97 -9.0743 2.00000 98 -9.0214 2.00000 99 -8.8833 2.00000 100 -8.8042 2.00000 101 -8.6609 2.00000 102 -8.6080 2.00000 103 -8.0436 2.00000 104 -8.0249 2.00000 105 -7.8483 2.00000 106 -7.8168 2.00000 107 -7.6194 2.00000 108 -7.5756 2.00000 109 -7.5574 2.00000 110 -7.5563 2.00000 111 -7.4445 2.00000 112 -7.4335 2.00000 113 -7.3692 2.00000 114 -7.3679 2.00000 115 -7.3444 2.00000 116 -7.3392 2.00000 117 -7.2837 2.00000 118 -7.2823 2.00000 119 -7.2084 2.00000 120 -7.1914 2.00000 121 -7.1602 2.00000 122 -7.0866 2.00000 123 -7.0839 2.00000 124 -7.0175 2.00000 125 -6.9260 2.00000 126 -6.8956 2.00000 127 -6.8518 2.00000 128 -6.7620 2.00000 129 -6.6339 2.00000 130 -6.5755 2.00000 131 -6.5752 2.00000 132 -6.5022 2.00000 133 -6.4689 2.00000 134 -6.4539 2.00000 135 -6.3913 2.00000 136 -6.3472 2.00000 137 -6.3167 2.00000 138 -6.2902 2.00000 139 -6.1518 2.00000 140 -6.1447 2.00000 141 -6.0985 2.00000 142 -6.0854 2.00000 143 -6.0063 2.00000 144 -6.0047 2.00000 145 -5.9247 2.00000 146 -5.8945 2.00000 147 -5.7294 2.00000 148 -5.7001 2.00000 149 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0.43633 0.015617 0.000000 0.025643 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0742948770 eV energy without entropy= -677.0742948770 energy(sigma->0) = -677.07429488 d Force = 0.7699473E-02[ 0.600E-02, 0.940E-02] d Energy = 0.7766883E-02-0.674E-04 d Force =-0.2392891E+01[-0.239E+01,-0.239E+01] d Ewald =-0.2581623E+01 0.189E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007767 1 .order -0.008025 -0.009856 -0.006194 (g-gl).g = 0.359E-01 g.g = 0.340E-01 gl.gl = 0.469E-01 g(Force) = 0.328E-01 g(Stress)= 0.118E-02 ortho = 0.235E-02 gamma = 0.76643 trial = 0.27527 opt step = 0.74096 (harmonic = 0.74096) maximal distance =0.02298652 next E = -677.079793 (d E = -0.01326) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3696862E-02 (-0.5054248E+00) number of electron 560.0000023 magnetization augmentation part 35.0801557 magnetization free energy = -0.677070879765E+03 energy without entropy= -0.677070879765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.8514526E-02 (-0.1104663E-01) number of electron 560.0000023 magnetization augmentation part 35.0704665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0371 1.0371 free energy = -0.677079394291E+03 energy without entropy= -0.677079394291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.8177985E-03 (-0.2549310E-03) number of electron 560.0000023 magnetization augmentation part 35.0704665 magnetization free energy = -0.677078576492E+03 energy without entropy= -0.677078576492E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0785764923 eV energy without entropy= -677.0785764923 energy(sigma->0) = -677.07857649 d Force = 0.4658181E-02[-0.833E-03, 0.101E-01] d Energy = 0.4281615E-02 0.377E-03 d Force =-0.4047173E+01[-0.405E+01,-0.405E+01] d Ewald =-0.4363663E+01 0.316E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3680018E-02 (-0.1110036E+00) number of electron 560.0000010 magnetization augmentation part 35.0786072 magnetization free energy = -0.677083074309E+03 energy without entropy= -0.677083074309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1516024E-02 (-0.2326009E-02) number of electron 560.0000010 magnetization augmentation part 35.0676061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0606 1.0606 free energy = -0.677084590333E+03 energy without entropy= -0.677084590333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1419073E-03 (-0.5882341E-04) number of electron 560.0000010 magnetization augmentation part 35.0676061 magnetization free energy = -0.677084448425E+03 energy without entropy= -0.677084448425E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0817 2 -35.0817 3 -34.8579 4 -34.8579 5 -34.6473 6 -34.6473 7 -34.6473 8 -34.6473 9 -38.8283 10 -39.5197 11 -38.6468 12 -38.6468 13 -38.5998 14 -38.5998 15 -38.5998 16 -38.5998 17 -94.7750 18 -94.7750 19 -94.7750 20 -94.7750 21 -94.6570 22 -94.6570 23 -94.6570 24 -94.6570 25 -93.7884 26 -93.7884 27 -93.4931 28 -93.4931 29 -93.1146 30 -93.1147 31 -93.1146 32 -93.1147 33 -74.2516 34 -74.2516 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-.160E-02 ----------------------------------------------------------------------------------------------- -.107E-09 -.293E-10 -.360E-10 0.698E-12 -.318E-12 0.398E-12 -.346E-13 0.400E-14 -.888E-14 0.138E-11 -.897E-11 0.451E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18329 -0.00000 3.87219 0.001897 -0.000000 0.000576 5.48738 -0.00000 5.38299 -0.001897 -0.000000 -0.000576 2.93914 -0.00000 8.62457 -0.014935 -0.000000 -0.025927 15.73152 -0.00000 0.63060 0.014935 -0.000000 0.025927 22.58773 4.97550 7.81241 -0.014726 -0.003577 -0.006973 15.60463 4.97550 1.33862 0.014726 -0.003577 0.006973 5.84378 3.06094 1.39070 0.014726 0.003577 0.006973 12.82688 3.06094 7.86448 -0.014726 0.003577 -0.006973 9.33533 -0.00000 4.62759 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.45491 4.01822 4.65362 0.000000 -0.000000 -0.000000 14.21576 4.01822 4.60155 0.000000 -0.000000 -0.000000 19.30984 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0.033242 -0.049608 0.024001 8.33744 6.67012 0.27668 0.033242 0.049608 0.024001 10.33322 6.67012 8.97850 -0.033242 0.049608 -0.024001 20.94524 2.96249 1.40511 0.006715 -0.011880 0.032801 17.24712 2.96249 7.74592 -0.006715 -0.011880 -0.032801 7.48627 5.07396 7.79799 -0.006715 0.011880 -0.032801 11.18439 5.07396 1.45718 0.006715 0.011880 0.032801 22.47862 5.41239 4.82368 0.015761 0.001971 0.017717 15.71374 5.41239 4.32735 -0.015761 0.001971 -0.017717 5.95289 2.62406 4.37942 -0.015761 -0.001971 -0.017717 12.71778 2.62406 4.87575 0.015761 -0.001971 0.017717 3.41308 2.64111 0.12965 -0.055014 0.024170 0.020533 15.25758 2.64111 9.12552 0.055014 0.024170 -0.020533 25.01843 5.39534 9.07345 0.055014 -0.024170 -0.020533 13.17393 5.39534 0.07758 -0.055014 -0.024170 0.020533 0.82478 -0.00000 2.24497 -0.099157 -0.000000 -0.073135 17.84588 -0.00000 7.01020 0.099157 -0.000000 0.073135 9.72709 -0.00000 6.67175 0.174885 -0.000000 0.117994 8.94357 -0.00000 2.58342 -0.174885 -0.000000 -0.117994 3.54198 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1.29898 0.113959 0.000788 -0.042348 19.83398 6.36713 2.24768 0.041710 -0.004179 0.084400 18.35838 6.36713 6.90335 -0.041710 -0.004179 -0.084400 8.59753 1.66932 6.95543 -0.041710 0.004179 -0.084400 10.07313 1.66932 2.29975 0.041710 0.004179 0.084400 20.16885 1.74305 5.77606 -0.013750 0.019313 -0.009363 18.02351 1.74305 3.37497 0.013750 0.019313 0.009363 8.26266 6.29340 3.42704 0.013750 -0.019313 0.009363 10.40800 6.29340 5.82813 -0.013750 -0.019313 -0.009363 18.97110 1.50031 6.74750 -0.029751 0.012671 -0.048962 19.22126 1.50031 2.40353 0.029751 0.012671 0.048962 9.46041 6.53614 2.45560 0.029751 -0.012671 0.048962 9.21025 6.53614 6.79957 -0.029751 -0.012671 -0.048962 3.67302 1.98254 3.09534 0.002130 -0.060710 -0.018054 14.99765 1.98254 6.15984 -0.002130 -0.060710 0.018054 24.75850 6.05390 6.10776 -0.002130 0.060710 0.018054 13.43386 6.05390 3.04327 0.002130 0.060710 -0.018054 22.21682 3.13548 2.59014 -0.015071 0.009690 -0.001933 15.97555 3.13548 6.56089 0.015071 0.009690 0.001933 6.21470 4.90097 6.61296 0.015071 -0.009690 0.001933 12.45597 4.90097 2.64221 -0.015071 -0.009690 -0.001933 12.95113 -0.00000 7.51759 -0.041840 -0.000000 0.011810 5.71954 -0.00000 1.73759 0.041840 -0.000000 -0.011810 12.01549 -0.00000 8.82318 -0.017620 -0.000000 -0.015819 6.65517 -0.00000 0.43200 0.017620 -0.000000 0.015819 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0844484253 eV energy without entropy= -677.0844484253 energy(sigma->0) = -677.08444843 d Force = 0.6207982E-02[ 0.571E-02, 0.671E-02] d Energy = 0.5871933E-02 0.336E-03 d Force = 0.2027136E+01[ 0.204E+01, 0.202E+01] d Ewald = 0.2600937E+00 0.177E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005872 1 .order -0.006086 -0.006844 -0.005327 (g-gl).g = 0.517E-01 g.g = 0.491E-01 gl.gl = 0.340E-01 g(Force) = 0.471E-01 g(Stress)= 0.203E-02 ortho =-0.253E-02 gamma = 1.51915 trial = 0.15115 opt step = 0.60460 (harmonic = 0.68181) maximal distance =0.02804955 next E = -677.094013 (d E = -0.01544) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7187884E-02 (-0.1020292E+01) number of electron 559.9999950 magnetization augmentation part 35.0820504 magnetization free energy = -0.677077402448E+03 energy without entropy= -0.677077402448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1614293E-01 (-0.2262141E-01) number of electron 559.9999950 magnetization augmentation part 35.0507558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0017 1.0017 free energy = -0.677093545382E+03 energy without entropy= -0.677093545382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1515814E-02 (-0.5445056E-03) number of electron 559.9999950 magnetization augmentation part 35.0457553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4270 1.0416 1.8125 free energy = -0.677092029568E+03 energy without entropy= -0.677092029568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.2620035E-03 (-0.2927431E-03) number of electron 559.9999950 magnetization augmentation part 35.0457553 magnetization free energy = -0.677091767565E+03 energy without entropy= -0.677091767565E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0940 2 -35.0940 3 -34.8694 4 -34.8694 5 -34.6529 6 -34.6529 7 -34.6529 8 -34.6529 9 -38.8634 10 -39.5017 11 -38.6579 12 -38.6579 13 -38.6216 14 -38.6216 15 -38.6216 16 -38.6216 17 -94.7933 18 -94.7933 19 -94.7933 20 -94.7933 21 -94.6507 22 -94.6507 23 -94.6507 24 -94.6507 25 -93.7897 26 -93.7897 27 -93.4990 28 -93.4990 29 -93.1185 30 -93.1185 31 -93.1185 32 -93.1185 33 -74.2371 34 -74.2371 35 -74.2371 36 -74.2371 37 -74.2787 38 -74.2787 39 -74.2787 40 -74.2787 41 -74.3591 42 -74.3592 43 -74.3591 44 -74.3592 45 -74.5205 46 -74.5205 47 -74.5205 48 -74.5205 49 -74.4087 50 -74.4088 51 -74.4087 52 -74.4088 53 -74.3816 54 -74.3816 55 -74.3816 56 -74.3816 57 -74.4391 58 -74.4390 59 -74.4391 60 -74.4390 61 -74.0484 62 -74.0484 63 -74.0484 64 -74.0484 65 -75.5760 66 -75.5760 67 -74.9770 68 -74.9770 69 -74.9853 70 -74.9853 71 -74.9853 72 -74.9853 73 -74.5767 74 -74.5768 75 -74.5767 76 -74.5768 77 -74.8492 78 -74.8491 79 -74.8492 80 -74.8491 81 -74.7657 82 -74.7656 83 -74.7657 84 -74.7656 85 -74.9292 86 -74.9292 87 -38.7113 88 -38.7113 89 -39.1832 90 -39.1832 91 -37.7772 92 -37.7772 93 -39.0348 94 -39.0348 95 -38.0075 96 -38.0074 97 -38.0075 98 -38.0074 99 -38.5614 100 -38.5614 101 -38.5614 102 -38.5614 103 -37.8571 104 -37.8568 105 -37.8571 106 -37.8568 107 -38.3252 108 -38.3251 109 -38.3252 110 -38.3251 111 -38.4396 112 -38.4393 113 -38.4396 114 -38.4393 115 -38.4786 116 -38.4787 117 -38.4786 118 -38.4787 119 -38.2855 120 -38.2857 121 -38.2855 122 -38.2857 123 -37.9245 124 -37.9246 125 -37.9245 126 -37.9246 127 -38.3310 128 -38.3310 129 -38.4697 130 -38.4697 E-fermi : -0.0706 XC(G=0): -8.7281 alpha+bet : -8.0200 Fermi energy: -0.0706177833 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8264 2.00000 2 -27.8264 2.00000 3 -27.6159 2.00000 4 -27.6159 2.00000 5 -27.3977 2.00000 6 -27.3976 2.00000 7 -27.3895 2.00000 8 -27.3894 2.00000 9 -23.3089 2.00000 10 -23.2975 2.00000 11 -23.2427 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16.73962 2.69310 9.11742 0.052308 -0.076657 0.149454 21.48572 2.69310 0.02498 -0.052308 -0.076657 -0.149454 11.71562 5.33933 0.08043 -0.052308 0.076657 -0.149454 6.96953 5.33933 9.17287 0.052308 0.076657 0.149454 3.90708 -0.00000 2.49918 -0.001775 0.000000 -0.022507 14.77807 -0.00000 6.75411 0.001775 0.000000 0.022507 2.08983 -0.00000 5.54808 -0.006673 0.000000 -0.020294 16.59532 -0.00000 3.70521 0.006673 0.000000 0.020294 22.95496 6.30120 1.15109 0.011306 -0.022298 0.012654 15.27038 6.30120 7.99132 -0.011306 -0.022298 -0.012654 5.50028 1.73123 8.04676 -0.011306 0.022298 -0.012654 13.18487 1.73123 1.20653 0.011306 0.022298 0.012654 20.15492 3.76166 8.48908 0.004976 0.065270 -0.042950 18.07042 3.76166 0.65333 -0.004976 0.065270 0.042950 8.30032 4.27077 0.70877 -0.004976 -0.065270 0.042950 10.38482 4.27077 8.54452 0.004976 -0.065270 -0.042950 20.60034 4.24923 3.81907 0.046510 0.015604 0.043483 17.62500 4.24923 5.32334 -0.046510 0.015604 -0.043483 7.85490 3.78320 5.37878 -0.046510 -0.015604 -0.043483 10.83025 3.78320 3.87451 0.046510 -0.015604 0.043483 20.45190 5.10685 6.07667 0.037139 0.000324 -0.003305 17.77344 5.10685 3.06574 -0.037139 0.000324 0.003305 8.00335 2.92558 3.12118 -0.037139 -0.000324 0.003305 10.68180 2.92558 6.13211 0.037139 -0.000324 -0.003305 20.56039 6.64935 4.19062 -0.068158 0.204353 -0.014747 17.66495 6.64935 4.95178 0.068158 0.204353 0.014747 7.89486 1.38308 5.00723 0.068158 -0.204353 0.014747 10.79029 1.38308 4.24607 -0.068158 -0.204353 -0.014747 20.10958 1.36526 8.92105 0.009606 0.013149 0.027085 18.11576 1.36526 0.22136 -0.009606 0.013149 -0.027085 8.34567 6.66717 0.27680 -0.009606 -0.013149 -0.027085 10.33948 6.66717 8.97649 0.009606 -0.013149 0.027085 20.96490 2.95724 1.39892 -0.003576 0.021942 0.108528 17.26044 2.95724 7.74348 0.003576 0.021942 -0.108528 7.49035 5.07519 7.79893 0.003576 -0.021942 -0.108528 11.19480 5.07519 1.45437 -0.003576 -0.021942 0.108528 22.49781 5.40986 4.81637 -0.082837 -0.014754 0.027614 15.72753 5.40986 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19.37466 2.15858 6.12370 0.002537 -0.038506 -0.016813 18.85068 2.15858 3.01870 -0.002537 -0.038506 0.016813 9.08059 5.87385 3.07415 -0.002537 0.038506 0.016813 9.60456 5.87385 6.17915 0.002537 0.038506 -0.016813 3.54218 2.95593 3.18156 0.010323 0.026312 0.004451 15.14297 2.95593 6.07173 -0.010323 0.026312 -0.004451 24.91307 5.07650 6.01629 -0.010323 -0.026312 -0.004451 13.31227 5.07650 3.12612 0.010323 -0.026312 0.004451 12.02044 -0.00000 7.84157 0.024236 0.000000 -0.016199 6.66470 -0.00000 1.41172 -0.024236 0.000000 0.016199 1.81555 -0.00000 2.09333 -0.069203 0.000000 0.001175 16.86960 -0.00000 7.15996 0.069203 0.000000 -0.001175 0.78628 -0.00000 3.22644 0.021414 0.000000 -0.094669 17.89886 -0.00000 6.02685 -0.021414 0.000000 0.094669 10.69139 -0.00000 7.02808 -0.042749 0.000000 0.048551 7.99375 -0.00000 2.22522 0.042749 0.000000 -0.048551 9.20257 -0.00000 7.48396 0.099116 0.000000 -0.124283 9.48257 -0.00000 1.76934 -0.099116 0.000000 0.124283 4.18381 2.44775 6.79977 -0.051129 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5.81468 -0.044528 -0.026827 0.011428 18.98942 1.49214 6.73356 -0.007170 0.037888 -0.062704 19.23592 1.49214 2.40885 0.007170 0.037888 0.062704 9.46582 6.54029 2.46429 0.007170 -0.037888 0.062704 9.21933 6.54029 6.78900 -0.007170 -0.037888 -0.062704 3.67609 1.98043 3.09449 -0.012395 -0.000379 -0.018734 15.00905 1.98043 6.15880 0.012395 -0.000379 0.018734 24.77915 6.05200 6.10336 0.012395 0.000379 0.018734 13.44619 6.05200 3.03905 -0.012395 0.000379 -0.018734 22.23633 3.13503 2.58213 0.024649 -0.007195 0.022285 15.98901 3.13503 6.56027 -0.024649 -0.007195 -0.022285 6.21891 4.89740 6.61572 -0.024649 0.007195 -0.022285 12.46623 4.89740 2.63758 0.024649 0.007195 0.022285 12.96345 -0.00000 7.52432 -0.032967 0.000000 0.009389 5.72169 -0.00000 1.72898 0.032967 0.000000 -0.009389 12.02207 -0.00000 8.82514 -0.014278 0.000000 0.008020 6.66308 -0.00000 0.42816 0.014278 0.000000 -0.008020 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.0917675648 eV energy without entropy= -677.0917675648 energy(sigma->0) = -677.09176756 d Force = 0.8743238E-02[ 0.361E-03, 0.171E-01] d Energy = 0.7319139E-02 0.142E-02 d Force = 0.6180479E+01[ 0.626E+01, 0.611E+01] d Ewald = 0.8937711E+00 0.529E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3974184E-02 (-0.2080205E+00) number of electron 559.9999929 magnetization augmentation part 35.0523353 magnetization free energy = -0.677096003752E+03 energy without entropy= -0.677096003752E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4389967E-02 (-0.5355119E-02) number of electron 559.9999928 magnetization augmentation part 35.0473656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0844 1.0844 free energy = -0.677100393719E+03 energy without entropy= -0.677100393719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.3356853E-03 (-0.1536217E-03) number of electron 559.9999928 magnetization augmentation part 35.0473656 magnetization free energy = -0.677100058034E+03 energy without entropy= -0.677100058034E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0962 2 -35.0962 3 -34.8764 4 -34.8764 5 -34.6551 6 -34.6551 7 -34.6551 8 -34.6551 9 -38.8487 10 -39.5038 11 -38.6657 12 -38.6657 13 -38.6271 14 -38.6271 15 -38.6271 16 -38.6271 17 -94.8002 18 -94.8002 19 -94.8002 20 -94.8002 21 -94.6523 22 -94.6524 23 -94.6523 24 -94.6524 25 -93.7918 26 -93.7918 27 -93.5060 28 -93.5060 29 -93.1210 30 -93.1210 31 -93.1210 32 -93.1210 33 -74.2287 34 -74.2287 35 -74.2287 36 -74.2287 37 -74.3164 38 -74.3164 39 -74.3164 40 -74.3164 41 -74.3663 42 -74.3663 43 -74.3663 44 -74.3663 45 -74.4937 46 -74.4936 47 -74.4937 48 -74.4936 49 -74.4162 50 -74.4162 51 -74.4162 52 -74.4162 53 -74.3779 54 -74.3779 55 -74.3779 56 -74.3779 57 -74.4477 58 -74.4477 59 -74.4477 60 -74.4477 61 -74.0505 62 -74.0505 63 -74.0505 64 -74.0505 65 -75.5723 66 -75.5723 67 -74.9497 68 -74.9497 69 -74.9893 70 -74.9893 71 -74.9893 72 -74.9893 73 -74.5578 74 -74.5579 75 -74.5578 76 -74.5579 77 -74.8530 78 -74.8529 79 -74.8530 80 -74.8529 81 -74.7651 82 -74.7651 83 -74.7651 84 -74.7651 85 -74.9230 86 -74.9230 87 -38.7067 88 -38.7067 89 -39.1819 90 -39.1819 91 -37.7882 92 -37.7882 93 -39.0372 94 -39.0372 95 -38.0310 96 -38.0309 97 -38.0310 98 -38.0309 99 -38.5672 100 -38.5672 101 -38.5672 102 -38.5672 103 -37.8209 104 -37.8207 105 -37.8209 106 -37.8207 107 -38.3084 108 -38.3083 109 -38.3084 110 -38.3083 111 -38.4555 112 -38.4551 113 -38.4555 114 -38.4551 115 -38.4854 116 -38.4855 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0.019137 16.87059 -0.00000 7.16789 0.101329 -0.000000 -0.019137 0.79605 -0.00000 3.22578 0.024159 -0.000000 -0.070663 17.89184 -0.00000 6.02700 -0.024159 -0.000000 0.070663 10.69565 -0.00000 7.02613 -0.008344 -0.000000 0.080273 7.99224 -0.00000 2.22665 0.008344 -0.000000 -0.080273 9.20649 -0.00000 7.48061 0.059808 -0.000000 -0.036767 9.48139 -0.00000 1.77217 -0.059808 -0.000000 0.036767 4.18334 2.44741 6.80017 -0.020625 -0.008681 -0.037808 14.50454 2.44741 2.45260 0.020625 -0.008681 0.037808 24.27651 5.58362 2.39627 0.020625 0.008681 0.037808 13.95531 5.58362 6.74383 -0.020625 0.008681 -0.037808 2.99034 2.03514 5.82811 0.036481 0.002891 0.016975 15.69754 2.03514 3.42466 -0.036481 0.002891 -0.016975 25.46952 5.99588 3.36832 -0.036481 -0.002891 -0.016975 12.76231 5.99588 5.77177 0.036481 -0.002891 0.016975 20.94803 5.85001 1.23328 -0.003453 0.004306 -0.012252 17.28379 5.85001 7.90681 0.003453 0.004306 0.012252 7.51182 2.18102 7.96315 0.003453 -0.004306 0.012252 11.17606 2.18102 1.28962 -0.003453 -0.004306 -0.012252 19.88262 6.36118 2.25632 0.069968 -0.064987 0.003134 18.34920 6.36118 6.88377 -0.069968 -0.064987 -0.003134 8.57723 1.66984 6.94011 -0.069968 0.064987 -0.003134 10.11065 1.66984 2.31266 0.069968 0.064987 0.003134 20.18939 1.74507 5.75243 -0.022481 0.010748 0.004205 18.04243 1.74507 3.38766 0.022481 0.010748 -0.004205 8.27046 6.28596 3.44400 0.022481 -0.010748 -0.004205 10.41742 6.28596 5.80877 -0.022481 -0.010748 0.004205 18.99360 1.48892 6.72704 -0.014194 0.021952 -0.044169 19.23823 1.48892 2.41306 0.014194 0.021952 0.044169 9.46626 6.54211 2.46940 0.014194 -0.021952 0.044169 9.22163 6.54211 6.78338 -0.014194 -0.021952 -0.044169 3.67668 1.97957 3.09383 -0.018488 0.038112 -0.016984 15.01120 1.97957 6.15895 0.018488 0.038112 0.016984 24.78318 6.05146 6.10261 0.018488 -0.038112 0.016984 13.44865 6.05146 3.03749 -0.018488 -0.038112 -0.016984 22.24036 3.13491 2.57994 0.023619 -0.009687 0.016550 15.99146 3.13491 6.56016 -0.023619 -0.009687 -0.016550 6.21949 4.89611 6.61649 -0.023619 0.009687 -0.016550 12.46839 4.89611 2.63628 0.023619 0.009687 0.016550 12.96609 -0.00000 7.52764 0.004899 -0.000000 -0.001899 5.72180 -0.00000 1.72513 -0.004899 -0.000000 0.001899 12.02259 -0.00000 8.82607 -0.011226 -0.000000 0.009985 6.66529 -0.00000 0.42671 0.011226 -0.000000 -0.009985 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1000580337 eV energy without entropy= -677.1000580337 energy(sigma->0) = -677.10005803 d Force = 0.8486544E-02[ 0.479E-02, 0.122E-01] d Energy = 0.8290469E-02 0.196E-03 d Force = 0.4407394E+01[ 0.441E+01, 0.440E+01] d Ewald = 0.3688703E+01 0.719E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008290 1 .order -0.007650 -0.011287 -0.004013 (g-gl).g = 0.423E-01 g.g = 0.534E-01 gl.gl = 0.491E-01 g(Force) = 0.497E-01 g(Stress)= 0.370E-02 ortho =-0.781E-02 gamma = 0.86024 trial = 0.24184 opt step = 0.37528 (harmonic = 0.37528) maximal distance =0.01536464 next E = -677.100525 (d E = -0.00876) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.3984737E-03 (-0.6188594E-01) number of electron 559.9999916 magnetization augmentation part 35.0483683 magnetization free energy = -0.677099995245E+03 energy without entropy= -0.677099995245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1122572E-02 (-0.1502455E-02) number of electron 559.9999916 magnetization augmentation part 35.0459173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1574 1.1574 free energy = -0.677101117817E+03 energy without entropy= -0.677101117817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.1219149E-03 (-0.4662455E-04) number of electron 559.9999916 magnetization augmentation part 35.0459173 magnetization free energy = -0.677100995902E+03 energy without entropy= -0.677100995902E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0949 2 -35.0949 3 -34.8832 4 -34.8832 5 -34.6562 6 -34.6562 7 -34.6562 8 -34.6562 9 -38.8269 10 -39.5111 11 -38.6738 12 -38.6738 13 -38.6321 14 -38.6321 15 -38.6321 16 -38.6321 17 -94.8029 18 -94.8029 19 -94.8029 20 -94.8029 21 -94.6545 22 -94.6546 23 -94.6545 24 -94.6546 25 -93.7914 26 -93.7914 27 -93.5091 28 -93.5091 29 -93.1196 30 -93.1197 31 -93.1196 32 -93.1197 33 -74.2277 34 -74.2277 35 -74.2277 36 -74.2277 37 -74.3336 38 -74.3336 39 -74.3336 40 -74.3336 41 -74.3695 42 -74.3695 43 -74.3695 44 -74.3695 45 -74.4775 46 -74.4774 47 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0.00000 293 7.2177 0.00000 294 7.3414 0.00000 295 7.4089 0.00000 296 7.4487 0.00000 297 7.5801 0.00000 298 7.6189 0.00000 299 7.6475 0.00000 300 7.6942 0.00000 301 7.8177 0.00000 302 7.8353 0.00000 303 7.8673 0.00000 304 7.9008 0.00000 305 7.9637 0.00000 306 7.9888 0.00000 307 8.0414 0.00000 308 8.0669 0.00000 309 8.0730 0.00000 310 8.1400 0.00000 311 8.1706 0.00000 312 8.2025 0.00000 313 8.2296 0.00000 314 8.2736 0.00000 315 8.2946 0.00000 316 8.3005 0.00000 317 8.3402 0.00000 318 8.3532 0.00000 319 8.3931 0.00000 320 8.4289 0.00000 321 8.4445 0.00000 322 8.4702 0.00000 323 8.5207 0.00000 324 8.5661 0.00000 325 8.5821 0.00000 326 8.6167 0.00000 327 8.6761 0.00000 328 8.7035 0.00000 329 8.7172 0.00000 330 8.8032 0.00000 331 8.8491 0.00000 332 8.8568 0.00000 333 8.8676 0.00000 334 8.8780 0.00000 335 8.9408 0.00000 336 8.9522 0.00000 337 8.9892 0.00000 338 8.9918 0.00000 339 9.0046 0.00000 340 9.0146 0.00000 341 9.0684 0.00000 342 9.1020 0.00000 343 9.1196 0.00000 344 9.2039 0.00000 345 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-0.007200 5.72185 -0.00000 1.72301 -0.024379 -0.000000 0.007200 12.02288 -0.00000 8.82658 -0.010006 -0.000000 0.010058 6.66651 -0.00000 0.42590 0.010006 -0.000000 -0.010058 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1009959022 eV energy without entropy= -677.1009959022 energy(sigma->0) = -677.10099590 d Force = 0.1481141E-02[ 0.320E-03, 0.264E-02] d Energy = 0.9378685E-03 0.543E-03 d Force = 0.2438187E+01[ 0.244E+01, 0.244E+01] d Ewald = 0.2042287E+01 0.396E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.5125679E-02 (-0.8030399E-01) number of electron 559.9999905 magnetization augmentation part 35.0370398 magnetization free energy = -0.677106243496E+03 energy without entropy= -0.677106243496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1066506E-02 (-0.2048969E-02) number of electron 559.9999905 magnetization augmentation part 35.0517464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0528 1.0528 free energy = -0.677107310002E+03 energy without entropy= -0.677107310002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.1591806E-03 (-0.6630729E-04) number of electron 559.9999905 magnetization augmentation part 35.0517464 magnetization free energy = -0.677107150822E+03 energy without entropy= -0.677107150822E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0906 2 -35.0906 3 -34.8810 4 -34.8810 5 -34.6498 6 -34.6498 7 -34.6498 8 -34.6498 9 -38.8127 10 -39.5142 11 -38.6747 12 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0.015001 0.029941 0.018156 24.78179 6.04963 6.10357 0.015001 -0.029941 0.018156 13.44774 6.04963 3.03644 -0.015001 -0.029941 -0.018156 22.23933 3.13440 2.57955 0.018776 -0.008132 0.007817 15.99020 3.13440 6.56046 -0.018776 -0.008132 -0.007817 6.21882 4.89445 6.61677 -0.018776 0.008132 -0.007817 12.46795 4.89445 2.63587 0.018776 0.008132 0.007817 12.96656 -0.00000 7.53137 0.036642 -0.000000 -0.013076 5.72021 -0.00000 1.72126 -0.036642 0.000000 0.013076 12.02067 -0.00000 8.82706 -0.009920 0.000000 0.017359 6.66610 -0.00000 0.42558 0.009920 0.000000 -0.017359 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1071508216 eV energy without entropy= -677.1071508216 energy(sigma->0) = -677.10715082 d Force = 0.5547647E-02[ 0.414E-02, 0.695E-02] d Energy = 0.6154919E-02-0.607E-03 d Force = 0.1014700E+01[ 0.102E+01, 0.101E+01] d Ewald = 0.4068226E+01-0.305E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006155 1 .order -0.006324 -0.007799 -0.004849 (g-gl).g = 0.269E-01 g.g = 0.295E-01 gl.gl = 0.534E-01 g(Force) = 0.247E-01 g(Stress)= 0.478E-02 ortho =-0.842E-03 gamma = 0.50410 trial = 0.26853 opt step = 0.70998 (harmonic = 0.70998) maximal distance =0.01582482 next E = -677.111306 (d E = -0.01031) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4782657E-03 (-0.2168772E+00) number of electron 559.9999886 magnetization augmentation part 35.0384955 magnetization free energy = -0.677107788268E+03 energy without entropy= -0.677107788268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2830817E-02 (-0.5487649E-02) number of electron 559.9999886 magnetization augmentation part 35.0611090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0505 1.0505 free energy = -0.677110619085E+03 energy without entropy= -0.677110619085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.4281946E-03 (-0.1857095E-03) number of electron 559.9999886 magnetization augmentation part 35.0611090 magnetization free energy = -0.677110190891E+03 energy without entropy= -0.677110190891E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0894 2 -35.0894 3 -34.8771 4 -34.8771 5 -34.6409 6 -34.6409 7 -34.6409 8 -34.6409 9 -38.8038 10 -39.5192 11 -38.6727 12 -38.6727 13 -38.6230 14 -38.6230 15 -38.6230 16 -38.6230 17 -94.7960 18 -94.7960 19 -94.7960 20 -94.7960 21 -94.6480 22 -94.6481 23 -94.6480 24 -94.6481 25 -93.7667 26 -93.7667 27 -93.5024 28 -93.5024 29 -93.1086 30 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3.13366 6.56106 -0.012829 -0.003573 -0.001370 6.21720 4.89288 6.61653 -0.012829 0.003573 -0.001370 12.46526 4.89288 2.63636 0.012829 0.003573 0.001370 12.96495 -0.00000 7.53449 0.058950 -0.000000 -0.024023 5.71751 -0.00000 1.71839 -0.058950 -0.000000 0.024023 12.01704 -0.00000 8.82784 -0.009710 -0.000000 0.029669 6.66542 -0.00000 0.42505 0.009710 -0.000000 -0.029669 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1101908905 eV energy without entropy= -677.1101908905 energy(sigma->0) = -677.11019089 d Force = 0.2781728E-02[-0.124E-02, 0.681E-02] d Energy = 0.3040069E-02-0.258E-03 d Force = 0.1690206E+01[ 0.170E+01, 0.168E+01] d Ewald = 0.6713562E+01-0.502E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.4208221E-02 (-0.6020456E-01) number of electron 559.9999866 magnetization augmentation part 35.0483451 magnetization free energy = -0.677114827306E+03 energy without entropy= -0.677114827306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3531505E-03 (-0.1509105E-02) number of electron 559.9999866 magnetization augmentation part 35.0618419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0909 1.0909 free energy = -0.677115180456E+03 energy without entropy= -0.677115180456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1026955E-03 (-0.6406143E-04) number of electron 559.9999866 magnetization augmentation part 35.0618419 magnetization free energy = -0.677115077761E+03 energy without entropy= -0.677115077761E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0927 2 -35.0927 3 -34.8780 4 -34.8780 5 -34.6369 6 -34.6369 7 -34.6369 8 -34.6369 9 -38.8004 10 -39.5151 11 -38.6666 12 -38.6666 13 -38.6192 14 -38.6192 15 -38.6192 16 -38.6192 17 -94.7966 18 -94.7966 19 -94.7966 20 -94.7966 21 -94.6486 22 -94.6487 23 -94.6486 24 -94.6487 25 -93.7614 26 -93.7614 27 -93.5021 28 -93.5021 29 -93.1070 30 -93.1070 31 -93.1070 32 -93.1070 33 -74.2585 34 -74.2585 35 -74.2585 36 -74.2585 37 -74.3047 38 -74.3047 39 -74.3047 40 -74.3047 41 -74.3575 42 -74.3576 43 -74.3575 44 -74.3576 45 -74.5134 46 -74.5134 47 -74.5134 48 -74.5134 49 -74.4437 50 -74.4437 51 -74.4437 52 -74.4437 53 -74.3434 54 -74.3434 55 -74.3434 56 -74.3434 57 -74.4469 58 -74.4468 59 -74.4469 60 -74.4468 61 -74.0151 62 -74.0150 63 -74.0151 64 -74.0150 65 -75.5744 66 -75.5744 67 -74.8746 68 -74.8746 69 -74.9940 70 -74.9940 71 -74.9940 72 -74.9940 73 -74.5329 74 -74.5330 75 -74.5329 76 -74.5330 77 -74.8534 78 -74.8533 79 -74.8534 80 -74.8533 81 -74.7535 82 -74.7534 83 -74.7535 84 -74.7534 85 -74.8914 86 -74.8914 87 -38.7597 88 -38.7597 89 -39.2142 90 -39.2142 91 -37.7203 92 -37.7203 93 -38.9733 94 -38.9733 95 -38.0502 96 -38.0501 97 -38.0502 98 -38.0501 99 -38.5968 100 -38.5968 101 -38.5968 102 -38.5968 103 -37.7958 104 -37.7956 105 -37.7958 106 -37.7956 107 -38.2826 108 -38.2826 109 -38.2826 110 -38.2826 111 -38.4718 112 -38.4716 113 -38.4718 114 -38.4716 115 -38.5020 116 -38.5020 117 -38.5020 118 -38.5020 119 -38.2770 120 -38.2772 121 -38.2770 122 -38.2772 123 -37.9046 124 -37.9048 125 -37.9046 126 -37.9048 127 -38.3148 128 -38.3148 129 -38.4428 130 -38.4428 E-fermi : 0.0281 XC(G=0): -8.7344 alpha+bet : -8.0310 Fermi energy: 0.0281153758 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8247 2.00000 2 -27.8247 2.00000 3 -27.6236 2.00000 4 -27.6235 2.00000 5 -27.3814 2.00000 6 -27.3813 2.00000 7 -27.3734 2.00000 8 -27.3732 2.00000 9 -23.3172 2.00000 10 -23.3061 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10.41207 6.27862 5.79444 0.035582 0.016700 -0.027466 18.98654 1.48098 6.71282 -0.044540 -0.010592 0.003388 19.22684 1.48098 2.43133 0.044540 -0.010592 -0.003388 9.46001 6.54442 2.48593 0.044540 0.010592 -0.003388 9.21970 6.54442 6.76742 -0.044540 0.010592 0.003388 3.67469 1.97941 3.09088 0.002133 -0.028785 -0.019099 15.00502 1.97941 6.16247 -0.002133 -0.028785 0.019099 24.77186 6.04599 6.10787 -0.002133 0.028785 0.019099 13.44152 6.04599 3.03628 0.002133 0.028785 -0.019099 22.23028 3.13327 2.58243 0.016555 0.000617 0.004712 15.98310 3.13327 6.56172 -0.016555 0.000617 -0.004712 6.21626 4.89213 6.61632 -0.016555 -0.000617 -0.004712 12.46345 4.89213 2.63703 0.016555 -0.000617 0.004712 12.96420 -0.00000 7.53604 0.041747 -0.000000 -0.020981 5.71551 -0.00000 1.71730 -0.041747 -0.000000 0.020981 12.01490 -0.00000 8.82850 -0.010443 -0.000000 0.032309 6.66480 -0.00000 0.42485 0.010443 -0.000000 -0.032309 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1150777610 eV energy without entropy= -677.1150777610 energy(sigma->0) = -677.11507776 d Force = 0.4824447E-02[ 0.408E-02, 0.557E-02] d Energy = 0.4886870E-02-0.624E-04 d Force = 0.1751366E+01[ 0.175E+01, 0.175E+01] d Ewald = 0.5011422E+01-0.326E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004887 1 .order -0.005146 -0.006035 -0.004258 (g-gl).g = 0.439E-01 g.g = 0.433E-01 gl.gl = 0.295E-01 g(Force) = 0.420E-01 g(Stress)= 0.125E-02 ortho =-0.153E-02 gamma = 1.48859 trial = 0.14715 opt step = 0.49953 (harmonic = 0.49953) maximal distance =0.01792327 next E = -677.120435 (d E = -0.01024) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2670101E-02 (-0.3506458E+00) number of electron 559.9999812 magnetization augmentation part 35.0265610 magnetization free energy = -0.677117850557E+03 energy without entropy= -0.677117850557E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2473698E-02 (-0.9161351E-02) number of electron 559.9999812 magnetization augmentation part 35.0617964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0583 1.0583 free energy = -0.677120324255E+03 energy without entropy= -0.677120324255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.7578669E-03 (-0.3610815E-03) number of electron 559.9999812 magnetization augmentation part 35.0617964 magnetization free energy = -0.677119566388E+03 energy without entropy= -0.677119566388E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0878 2 -35.0878 3 -34.8686 4 -34.8686 5 -34.6223 6 -34.6223 7 -34.6223 8 -34.6223 9 -38.7924 10 -39.4847 11 -38.6468 12 -38.6468 13 -38.6075 14 -38.6075 15 -38.6075 16 -38.6075 17 -94.7910 18 -94.7909 19 -94.7910 20 -94.7909 21 -94.6369 22 -94.6369 23 -94.6369 24 -94.6369 25 -93.7502 26 -93.7502 27 -93.5013 28 -93.5013 29 -93.1015 30 -93.1015 31 -93.1015 32 -93.1015 33 -74.2448 34 -74.2449 35 -74.2448 36 -74.2449 37 -74.3016 38 -74.3016 39 -74.3016 40 -74.3016 41 -74.3447 42 -74.3447 43 -74.3447 44 -74.3447 45 -74.5429 46 -74.5429 47 -74.5429 48 -74.5429 49 -74.4169 50 -74.4169 51 -74.4169 52 -74.4169 53 -74.3464 54 -74.3464 55 -74.3464 56 -74.3464 57 -74.4227 58 -74.4227 59 -74.4227 60 -74.4227 61 -74.0125 62 -74.0124 63 -74.0125 64 -74.0124 65 -75.5669 66 -75.5669 67 -74.8461 68 -74.8461 69 -74.9831 70 -74.9831 71 -74.9831 72 -74.9831 73 -74.5323 74 -74.5324 75 -74.5323 76 -74.5324 77 -74.8400 78 -74.8400 79 -74.8400 80 -74.8400 81 -74.7463 82 -74.7462 83 -74.7463 84 -74.7462 85 -74.8811 86 -74.8811 87 -38.7671 88 -38.7671 89 -39.1873 90 -39.1873 91 -37.6914 92 -37.6914 93 -38.9136 94 -38.9136 95 -38.0293 96 -38.0293 97 -38.0293 98 -38.0293 99 -38.5850 100 -38.5850 101 -38.5850 102 -38.5850 103 -37.8168 104 -37.8167 105 -37.8168 106 -37.8167 107 -38.2807 108 -38.2806 109 -38.2807 110 -38.2806 111 -38.4529 112 -38.4526 113 -38.4529 114 -38.4526 115 -38.4811 116 -38.4811 117 -38.4811 118 -38.4811 119 -38.2745 120 -38.2748 121 -38.2745 122 -38.2748 123 -37.8971 124 -37.8973 125 -37.8971 126 -37.8973 127 -38.2879 128 -38.2879 129 -38.4358 130 -38.4358 E-fermi : 0.0319 XC(G=0): -8.7395 alpha+bet : -8.0399 Fermi energy: 0.0318773897 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8203 2.00000 2 -27.8203 2.00000 3 -27.6147 2.00000 4 -27.6146 2.00000 5 -27.3674 2.00000 6 -27.3673 2.00000 7 -27.3594 2.00000 8 -27.3593 2.00000 9 -23.3216 2.00000 10 -23.3103 2.00000 11 -23.2548 2.00000 12 -23.2514 2.00000 13 -23.1149 2.00000 14 -23.1058 2.00000 15 -23.0571 2.00000 16 -23.0496 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3.90974 -0.00000 2.49153 -0.010819 0.000000 -0.025722 14.76338 -0.00000 6.76292 0.010819 0.000000 0.025722 2.08403 -0.00000 5.50903 -0.004476 0.000000 -0.008126 16.58908 -0.00000 3.74543 0.004476 0.000000 0.008126 22.94155 6.28817 1.15538 0.020062 -0.009531 0.013454 15.25629 6.28817 7.99402 -0.020062 -0.009531 -0.013454 5.49393 1.73448 8.04655 -0.020062 0.009531 -0.013454 13.17919 1.73448 1.20791 0.020062 0.009531 0.013454 20.13638 3.76685 8.49350 -0.010474 -0.042653 0.022744 18.06146 3.76685 0.65590 0.010474 -0.042653 -0.022744 8.29910 4.25580 0.70843 0.010474 0.042653 -0.022744 10.37402 4.25580 8.54603 -0.010474 0.042653 0.022744 20.58687 4.23041 3.82564 -0.013776 0.089331 0.011060 17.61096 4.23041 5.32376 0.013776 0.089331 -0.011060 7.84861 3.79224 5.37629 0.013776 -0.089331 -0.011060 10.82451 3.79224 3.87817 -0.013776 -0.089331 0.011060 20.43983 5.10180 6.07704 -0.078362 0.000628 0.029308 17.75801 5.10180 3.07237 0.078362 0.000628 -0.029308 7.99565 2.92086 3.12489 0.078362 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3.54457 2.95447 3.17751 -0.009771 0.048651 0.001440 15.12855 2.95447 6.07694 0.009771 0.048651 -0.001440 24.89091 5.06818 6.02442 0.009771 -0.048651 -0.001440 13.30692 5.06818 3.12499 -0.009771 -0.048651 0.001440 12.01700 -0.00000 7.84747 -0.001692 0.000000 0.000369 6.65612 -0.00000 1.40698 0.001692 0.000000 -0.000369 1.81451 -0.00000 2.05597 0.082686 0.000000 -0.019829 16.85861 -0.00000 7.19848 -0.082686 0.000000 0.019829 0.83431 -0.00000 3.21940 -0.003346 0.000000 0.077781 17.83880 -0.00000 6.03505 0.003346 0.000000 -0.077781 10.69835 -0.00000 7.02762 -0.020542 0.000000 0.003973 7.97477 -0.00000 2.22684 0.020542 0.000000 -0.003973 9.21265 -0.00000 7.46963 0.020649 0.000000 -0.076771 9.46047 -0.00000 1.78483 -0.020649 0.000000 0.076771 4.18010 2.44230 6.79679 0.008982 -0.018067 -0.009265 14.49302 2.44230 2.45767 -0.008982 -0.018067 0.009265 24.25538 5.58035 2.40514 -0.008982 0.018067 0.009265 13.94246 5.58035 6.74426 0.008982 0.018067 -0.009265 2.99382 2.02857 5.81942 -0.017259 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-0.042039 -0.009592 0.001588 3.67322 1.97934 3.08915 0.015819 -0.050370 -0.013986 14.99990 1.97934 6.16531 -0.015819 -0.050370 0.013986 24.76226 6.04331 6.11278 -0.015819 0.050370 0.013986 13.43558 6.04331 3.03662 0.015819 0.050370 -0.013986 22.22146 3.13233 2.58612 0.023929 0.010227 0.012149 15.97637 3.13233 6.56329 -0.023929 0.010227 -0.012149 6.21401 4.89032 6.61581 -0.023929 -0.010227 -0.012149 12.45911 4.89032 2.63864 0.023929 -0.010227 0.012149 12.96239 -0.00000 7.53976 -0.000890 0.000000 -0.015173 5.71073 -0.00000 1.71469 0.000890 0.000000 0.015173 12.00979 -0.00000 8.83008 -0.011951 0.000000 0.039036 6.66333 -0.00000 0.42438 0.011951 0.000000 -0.039036 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1195663882 eV energy without entropy= -677.1195663882 energy(sigma->0) = -677.11956639 d Force = 0.4875397E-02[-0.181E-04, 0.977E-02] d Energy = 0.4488627E-02 0.387E-03 d Force = 0.4212813E+01[ 0.423E+01, 0.420E+01] d Ewald = 0.1202687E+02-0.781E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.3300955E-02 (-0.3508240E-01) number of electron 559.9999789 magnetization augmentation part 35.0520727 magnetization free energy = -0.677123625210E+03 energy without entropy= -0.677123625210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3853743E-03 (-0.1011952E-02) number of electron 559.9999788 magnetization augmentation part 35.0577984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 1.2758 free energy = -0.677124010585E+03 energy without entropy= -0.677124010585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3104 total energy-change (2. order) : 0.8410338E-04 (-0.4949803E-04) number of electron 559.9999788 magnetization augmentation part 35.0577984 magnetization free energy = -0.677123926481E+03 energy without entropy= -0.677123926481E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0945 2 -35.0945 3 -34.8756 4 -34.8756 5 -34.6239 6 -34.6239 7 -34.6239 8 -34.6239 9 -38.7807 10 -39.4731 11 -38.6384 12 -38.6384 13 -38.6060 14 -38.6060 15 -38.6060 16 -38.6060 17 -94.7962 18 -94.7962 19 -94.7962 20 -94.7962 21 -94.6380 22 -94.6380 23 -94.6380 24 -94.6380 25 -93.7573 26 -93.7573 27 -93.5065 28 -93.5065 29 -93.1058 30 -93.1059 31 -93.1058 32 -93.1059 33 -74.2346 34 -74.2346 35 -74.2346 36 -74.2346 37 -74.3170 38 -74.3170 39 -74.3170 40 -74.3170 41 -74.3495 42 -74.3495 43 -74.3495 44 -74.3495 45 -74.5250 46 -74.5250 47 -74.5250 48 -74.5250 49 -74.4105 50 -74.4106 51 -74.4105 52 -74.4106 53 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-0.015485 -0.011481 0.007932 18.22826 5.80174 7.68370 0.015485 -0.011481 -0.007932 8.46633 2.22013 7.73557 0.015485 0.011481 -0.007932 10.20660 2.22013 1.51914 -0.015485 0.011481 0.007932 19.36684 2.15741 6.11699 -0.001973 -0.005342 -0.020570 18.82997 2.15741 3.03398 0.001973 -0.005342 0.020570 9.06803 5.86446 3.08585 0.001973 0.005342 0.020570 9.60490 5.86446 6.16886 -0.001973 0.005342 -0.020570 3.54496 2.95488 3.17728 -0.001653 0.003171 -0.003954 15.12797 2.95488 6.07744 0.001653 0.003171 0.003954 24.88991 5.06699 6.02557 0.001653 -0.003171 0.003954 13.30690 5.06699 3.12541 -0.001653 -0.003171 -0.003954 12.01700 -0.00000 7.84792 0.016309 -0.000000 0.012057 6.65593 -0.00000 1.40680 -0.016309 -0.000000 -0.012057 1.81525 -0.00000 2.05325 -0.005530 -0.000000 -0.010085 16.85768 -0.00000 7.20147 0.005530 -0.000000 0.010085 0.83784 -0.00000 3.21980 -0.009949 -0.000000 0.026393 17.83509 -0.00000 6.03492 0.009949 -0.000000 -0.026393 10.69904 -0.00000 7.02805 -0.017384 -0.000000 -0.005039 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8.83085 -0.010559 -0.000000 0.023699 6.66362 -0.00000 0.42387 0.010559 -0.000000 -0.023699 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1239264814 eV energy without entropy= -677.1239264814 energy(sigma->0) = -677.12392648 d Force = 0.4493168E-02[ 0.306E-02, 0.592E-02] d Energy = 0.4360093E-02 0.133E-03 d Force = 0.2220330E+01[ 0.222E+01, 0.222E+01] d Ewald = 0.4124927E+01-0.190E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004360 1 .order -0.004429 -0.005913 -0.002945 (g-gl).g = 0.200E-01 g.g = 0.277E-01 gl.gl = 0.433E-01 g(Force) = 0.272E-01 g(Stress)= 0.462E-03 ortho =-0.116E-02 gamma = 0.46256 trial = 0.21763 opt step = 0.43353 (harmonic = 0.43353) maximal distance =0.00797603 next E = -677.125456 (d E = -0.00589) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.9258978E-03 (-0.3491930E-01) number of electron 559.9999765 magnetization augmentation part 35.0450228 magnetization free energy = -0.677124936483E+03 energy without entropy= -0.677124936483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.4180297E-03 (-0.1032789E-02) number of electron 559.9999765 magnetization augmentation part 35.0514905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 1.2660 free energy = -0.677125354512E+03 energy without entropy= -0.677125354512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.1198610E-03 (-0.4309680E-04) number of electron 559.9999765 magnetization augmentation part 35.0514905 magnetization free energy = -0.677125234651E+03 energy without entropy= -0.677125234651E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0922 2 -35.0922 3 -34.8768 4 -34.8768 5 -34.6215 6 -34.6215 7 -34.6215 8 -34.6215 9 -38.7590 10 -39.4674 11 -38.6334 12 -38.6334 13 -38.6041 14 -38.6041 15 -38.6041 16 -38.6041 17 -94.7957 18 -94.7957 19 -94.7957 20 -94.7957 21 -94.6348 22 -94.6348 23 -94.6348 24 -94.6348 25 -93.7631 26 -93.7631 27 -93.5118 28 -93.5118 29 -93.1065 30 -93.1065 31 -93.1065 32 -93.1065 33 -74.2238 34 -74.2238 35 -74.2238 36 -74.2238 37 -74.3304 38 -74.3304 39 -74.3304 40 -74.3304 41 -74.3508 42 -74.3508 43 -74.3508 44 -74.3508 45 -74.5038 46 -74.5038 47 -74.5038 48 -74.5038 49 -74.4038 50 -74.4039 51 -74.4038 52 -74.4039 53 -74.3538 54 -74.3538 55 -74.3538 56 -74.3538 57 -74.4300 58 -74.4300 59 -74.4300 60 -74.4300 61 -74.0176 62 -74.0176 63 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0.00000 303 7.9100 0.00000 304 7.9154 0.00000 305 7.9959 0.00000 306 8.0074 0.00000 307 8.0605 0.00000 308 8.1052 0.00000 309 8.1102 0.00000 310 8.1762 0.00000 311 8.2167 0.00000 312 8.2239 0.00000 313 8.2623 0.00000 314 8.2959 0.00000 315 8.3253 0.00000 316 8.3309 0.00000 317 8.3761 0.00000 318 8.3957 0.00000 319 8.4180 0.00000 320 8.4308 0.00000 321 8.4740 0.00000 322 8.4797 0.00000 323 8.5354 0.00000 324 8.6078 0.00000 325 8.6147 0.00000 326 8.6272 0.00000 327 8.6940 0.00000 328 8.7288 0.00000 329 8.7471 0.00000 330 8.8271 0.00000 331 8.8606 0.00000 332 8.8779 0.00000 333 8.8980 0.00000 334 8.9132 0.00000 335 8.9600 0.00000 336 8.9646 0.00000 337 9.0071 0.00000 338 9.0126 0.00000 339 9.0155 0.00000 340 9.0482 0.00000 341 9.1037 0.00000 342 9.1057 0.00000 343 9.1324 0.00000 344 9.2042 0.00000 345 9.2337 0.00000 346 9.2383 0.00000 347 9.2630 0.00000 348 9.2660 0.00000 349 9.3262 0.00000 350 9.3381 0.00000 351 9.3869 0.00000 352 9.3920 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. 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0.009019 0.000000 -0.008284 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1252346513 eV energy without entropy= -677.1252346513 energy(sigma->0) = -677.12523465 d Force = 0.1510714E-02[-0.177E-04, 0.304E-02] d Energy = 0.1308170E-02 0.203E-03 d Force = 0.2194709E+01[ 0.219E+01, 0.220E+01] d Ewald = 0.4084686E+01-0.189E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3579049E-02 (-0.4948972E-01) number of electron 559.9999745 magnetization augmentation part 35.0484102 magnetization free energy = -0.677128933561E+03 energy without entropy= -0.677128933561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.8818237E-03 (-0.1236535E-02) number of electron 559.9999745 magnetization augmentation part 35.0513242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0723 1.0723 free energy = -0.677129815385E+03 energy without entropy= -0.677129815385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1062643E-03 (-0.4109577E-04) number of electron 559.9999745 magnetization augmentation part 35.0513242 magnetization free energy = -0.677129709121E+03 energy without entropy= -0.677129709121E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0931 2 -35.0931 3 -34.8790 4 -34.8790 5 -34.6217 6 -34.6217 7 -34.6217 8 -34.6217 9 -38.7497 10 -39.4743 11 -38.6341 12 -38.6341 13 -38.6008 14 -38.6008 15 -38.6008 16 -38.6008 17 -94.7961 18 -94.7960 19 -94.7961 20 -94.7960 21 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2.58948 -0.001763 0.022797 0.000188 15.97569 3.13203 6.56403 0.001763 0.022797 -0.000188 6.21352 4.88808 6.61488 0.001763 -0.022797 -0.000188 12.46082 4.88808 2.64033 -0.001763 -0.022797 0.000188 12.96502 -0.00000 7.54227 -0.032849 0.000000 0.003630 5.70932 -0.00000 1.71293 0.032849 0.000000 -0.003630 12.00934 -0.00000 8.83258 -0.002962 0.000000 -0.000793 6.66500 -0.00000 0.42263 0.002962 0.000000 0.000793 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1297091208 eV energy without entropy= -677.1297091208 energy(sigma->0) = -677.12970912 d Force = 0.4493776E-02[ 0.339E-02, 0.560E-02] d Energy = 0.4474469E-02 0.193E-04 d Force = 0.8462513E+00[ 0.844E+00, 0.848E+00] d Ewald = 0.1896047E+01-0.105E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004474 1 .order -0.004544 -0.005665 -0.003423 (g-gl).g = 0.218E-01 g.g = 0.222E-01 gl.gl = 0.277E-01 g(Force) = 0.215E-01 g(Stress)= 0.646E-03 ortho =-0.568E-03 gamma = 0.78801 trial = 0.26081 opt step = 0.65903 (harmonic = 0.65903) maximal distance =0.01058955 next E = -677.132392 (d E = -0.00716) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3728688E-03 (-0.1146347E+00) number of electron 559.9999718 magnetization augmentation part 35.0458154 magnetization free energy = -0.677130188254E+03 energy without entropy= -0.677130188254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1935262E-02 (-0.2807969E-02) number of electron 559.9999718 magnetization augmentation part 35.0512512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0940 1.0940 free energy = -0.677132123516E+03 energy without entropy= -0.677132123516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.2519028E-03 (-0.1032845E-03) number of electron 559.9999718 magnetization augmentation part 35.0512512 magnetization free energy = -0.677131871614E+03 energy without entropy= -0.677131871614E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0954 2 -35.0954 3 -34.8803 4 -34.8803 5 -34.6215 6 -34.6215 7 -34.6215 8 -34.6215 9 -38.7451 10 -39.4901 11 -38.6364 12 -38.6364 13 -38.5940 14 -38.5940 15 -38.5940 16 -38.5940 17 -94.7978 18 -94.7977 19 -94.7978 20 -94.7977 21 -94.6298 22 -94.6299 23 -94.6298 24 -94.6299 25 -93.7642 26 -93.7642 27 -93.5163 28 -93.5163 29 -93.1064 30 -93.1064 31 -93.1064 32 -93.1064 33 -74.2316 34 -74.2316 35 -74.2316 36 -74.2316 37 -74.3001 38 -74.3001 39 -74.3001 40 -74.3001 41 -74.3653 42 -74.3653 43 -74.3653 44 -74.3653 45 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-.664E-10 -.135E-10 -.561E-10 0.686E-12 0.527E-12 -.142E-12 -.888E-14 0.204E-13 -.355E-14 -.198E-10 -.376E-10 0.178E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.17610 -0.00000 3.87122 0.013284 0.000000 0.009169 5.50068 -0.00000 5.38433 -0.013284 0.000000 -0.009169 2.93079 -0.00000 8.58828 -0.014097 0.000000 -0.011337 15.74598 -0.00000 0.66728 0.014097 0.000000 0.011337 22.58911 4.96515 7.80841 -0.001020 -0.001769 0.007684 15.61397 4.96515 1.34657 0.001020 -0.001769 -0.007684 5.85082 3.05344 1.39686 0.001020 0.001769 -0.007684 12.82596 3.05344 7.85869 -0.001020 0.001769 0.007684 9.33839 -0.00000 4.62778 0.000000 0.000000 -0.000000 0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.45681 4.00929 4.65292 0.000000 0.000000 -0.000000 14.21997 4.00929 4.60263 0.000000 0.000000 -0.000000 19.31250 3.98979 2.23210 0.007832 -0.013112 -0.018003 18.89059 3.98979 6.92288 -0.007832 -0.013112 0.018003 9.12743 4.02880 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-0.020759 0.000000 0.009174 5.70973 -0.00000 1.71201 0.020759 0.000000 -0.009174 12.01010 -0.00000 8.83405 0.006465 0.000000 -0.014771 6.66667 -0.00000 0.42151 -0.006465 0.000000 0.014771 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1318716135 eV energy without entropy= -677.1318716135 energy(sigma->0) = -677.13187161 d Force = 0.2435866E-02[-0.306E-03, 0.518E-02] d Energy = 0.2162493E-02 0.273E-03 d Force = 0.1284331E+01[ 0.128E+01, 0.129E+01] d Ewald = 0.2888137E+01-0.160E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2993228E-02 (-0.5947685E-01) number of electron 559.9999696 magnetization augmentation part 35.0555676 magnetization free energy = -0.677135116744E+03 energy without entropy= -0.677135116744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1140406E-02 (-0.1415239E-02) number of electron 559.9999696 magnetization augmentation part 35.0552674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1040 1.1040 free energy = -0.677136257150E+03 energy without entropy= -0.677136257150E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1014090E-03 (-0.3682407E-04) number of electron 559.9999696 magnetization augmentation part 35.0552674 magnetization free energy = -0.677136155741E+03 energy without entropy= -0.677136155741E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.119E-05 -.229E-02 0.581E+02 0.132E-04 -.154E+02 -.650E+02 0.237E-12 0.178E+02 0.693E+01 0.000E+00 -.246E+01 0.225E-02 -.119E-05 0.229E-02 0.115E+02 -.594E-05 -.786E+02 -.118E+02 0.281E-12 0.866E+02 0.298E+00 0.000E+00 -.804E+01 -.112E-02 0.707E-06 0.673E-03 -.115E+02 0.594E-05 0.786E+02 0.118E+02 0.705E-12 -.866E+02 -.298E+00 0.000E+00 0.804E+01 0.112E-02 -.707E-06 -.673E-03 ----------------------------------------------------------------------------------------------- -.109E-09 -.222E-10 -.288E-09 -.426E-12 -.672E-13 -.171E-12 -.480E-13 -.178E-13 0.142E-13 0.297E-11 -.422E-11 0.727E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.17772 -0.00000 3.87194 0.016066 0.000000 0.009876 5.50122 -0.00000 5.38423 -0.016066 0.000000 -0.009876 2.93050 -0.00000 8.58651 -0.013908 0.000000 -0.009798 15.74844 -0.00000 0.66966 0.013908 0.000000 0.009798 22.59122 4.96472 7.80912 -0.001097 -0.000679 0.006146 15.61586 4.96472 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-0.017467 3.67556 1.97759 3.08568 0.012466 -0.001680 -0.006862 15.00338 1.97759 6.17050 -0.012466 -0.001680 0.006862 24.76745 6.04034 6.12064 -0.012466 0.001680 0.006862 13.43963 6.04034 3.03582 0.012466 0.001680 -0.006862 22.22878 3.13245 2.59170 -0.005093 0.020265 0.002455 15.97830 3.13245 6.56476 0.005093 0.020265 -0.002455 6.21423 4.88548 6.61462 0.005093 -0.020265 -0.002455 12.46471 4.88548 2.64156 -0.005093 -0.020265 0.002455 12.96853 -0.00000 7.54475 -0.007018 0.000000 0.011813 5.71040 -0.00000 1.71142 0.007018 0.000000 -0.011813 12.01108 -0.00000 8.83515 0.012788 0.000000 0.001691 6.66785 -0.00000 0.42102 -0.012788 0.000000 -0.001691 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1361557406 eV energy without entropy= -677.1361557406 energy(sigma->0) = -677.13615574 d Force = 0.4392020E-02[ 0.318E-02, 0.560E-02] d Energy = 0.4284127E-02 0.108E-03 d Force =-0.1076244E+01[-0.108E+01,-0.107E+01] d Ewald =-0.7335184E+00-0.343E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004284 1 .order -0.004363 -0.005601 -0.003125 (g-gl).g = 0.252E-01 g.g = 0.263E-01 gl.gl = 0.222E-01 g(Force) = 0.262E-01 g(Stress)= 0.171E-03 ortho =-0.928E-03 gamma = 1.13515 trial = 0.22150 opt step = 0.50103 (harmonic = 0.50103) maximal distance =0.00995438 next E = -677.138206 (d E = -0.00633) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1014260E-03 (-0.9475223E-01) number of electron 559.9999671 magnetization augmentation part 35.0606853 magnetization free energy = -0.677136155724E+03 energy without entropy= -0.677136155724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1832725E-02 (-0.2262180E-02) number of electron 559.9999671 magnetization augmentation part 35.0606602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0826 1.0826 free energy = -0.677137988449E+03 energy without entropy= -0.677137988449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1771973E-03 (-0.5189388E-04) number of electron 559.9999671 magnetization augmentation part 35.0606602 magnetization free energy = -0.677137811251E+03 energy without entropy= -0.677137811251E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1044 2 -35.1044 3 -34.8832 4 -34.8832 5 -34.6253 6 -34.6253 7 -34.6253 8 -34.6253 9 -38.7710 10 -39.4959 11 -38.6381 12 -38.6381 13 -38.5891 14 -38.5891 15 -38.5891 16 -38.5891 17 -94.8020 18 -94.8019 19 -94.8020 20 -94.8019 21 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0.019580 -0.002041 0.013270 15.25787 6.27942 7.99430 -0.019580 -0.002041 -0.013270 5.49265 1.73768 8.04361 -0.019580 0.002041 -0.013270 13.18901 1.73768 1.21335 0.019580 0.002041 0.013270 20.14196 3.76441 8.50026 0.012884 0.065613 -0.038446 18.07015 3.76441 0.65808 -0.012884 0.065613 0.038446 8.30492 4.25269 0.70739 -0.012884 -0.065613 0.038446 10.37674 4.25269 8.54957 0.012884 -0.065613 -0.038446 20.59347 4.22620 3.83071 0.054549 0.014462 0.053474 17.61864 4.22620 5.32763 -0.054549 0.014462 -0.053474 7.85342 3.79089 5.37694 -0.054549 -0.014462 -0.053474 10.82824 3.79089 3.88002 0.054549 -0.014462 0.053474 20.44119 5.09706 6.08272 0.077243 0.015933 -0.040222 17.77092 5.09706 3.07562 -0.077243 0.015933 0.040222 8.00570 2.92003 3.12493 -0.077243 -0.015933 0.040222 10.67597 2.92003 6.13203 0.077243 -0.015933 -0.040222 20.54735 6.62882 4.18437 -0.011174 0.093728 -0.008256 17.66476 6.62882 4.97397 0.011174 0.093728 0.008256 7.89953 1.38828 5.02328 0.011174 -0.093728 0.008256 10.78213 1.38828 4.23368 -0.011174 -0.093728 -0.008256 20.10226 1.36670 8.91844 -0.001488 -0.067121 0.001913 18.10985 1.36670 0.23990 0.001488 -0.067121 -0.001913 8.34462 6.65039 0.28921 0.001488 0.067121 -0.001913 10.33704 6.65039 8.96775 -0.001488 0.067121 0.001913 20.94829 2.94550 1.41628 0.054166 -0.004981 -0.016681 17.26382 2.94550 7.74206 -0.054166 -0.004981 0.016681 7.49859 5.07159 7.79137 -0.054166 0.004981 0.016681 11.18307 5.07159 1.46559 0.054166 0.004981 -0.016681 22.48774 5.39660 4.82229 -0.080521 0.000381 0.039674 15.72438 5.39660 4.33605 0.080521 0.000381 -0.039674 5.95915 2.62049 4.38536 0.080521 -0.000381 -0.039674 12.72251 2.62049 4.87160 -0.080521 -0.000381 0.039674 3.40832 2.64290 0.12980 -0.021452 0.008681 0.019769 15.27334 2.64290 9.12716 0.021452 0.008681 -0.019769 25.03856 5.37420 9.07785 0.021452 -0.008681 -0.019769 13.17355 5.37420 0.08049 -0.021452 -0.008681 0.019769 0.83656 -0.00000 2.23669 -0.054980 0.000000 0.013544 17.84511 -0.00000 7.02027 0.054980 0.000000 -0.013544 9.77218 -0.00000 6.65431 -0.052938 0.000000 -0.014349 8.90948 -0.00000 2.60265 0.052938 0.000000 0.014349 3.54599 2.78986 6.09541 0.007922 0.015568 0.003177 15.13567 2.78986 3.16155 -0.007922 0.015568 -0.003177 24.90089 5.22723 3.11224 -0.007922 -0.015568 -0.003177 13.31122 5.22723 6.04610 0.007922 -0.015568 0.003177 19.97994 5.79942 1.47508 0.006087 0.024101 0.026912 18.23218 5.79942 7.68326 -0.006087 0.024101 -0.026912 8.46695 2.21767 7.73257 -0.006087 -0.024101 -0.026912 10.21471 2.21767 1.52439 0.006087 -0.024101 0.026912 19.37572 2.15709 6.11366 -0.028733 0.039614 -0.006716 18.83639 2.15709 3.04468 0.028733 0.039614 0.006716 9.07117 5.86000 3.09399 0.028733 -0.039614 0.006716 9.61049 5.86000 6.16297 -0.028733 -0.039614 -0.006716 3.54963 2.95314 3.17592 -0.018996 0.035390 -0.016336 15.13204 2.95314 6.08104 0.018996 0.035390 0.016336 24.89726 5.06395 6.03173 0.018996 -0.035390 0.016336 13.31485 5.06395 3.12661 -0.018996 -0.035390 -0.016336 12.02534 -0.00000 7.85395 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5.82843 7.93034 0.008846 -0.013443 0.045748 7.50557 2.18866 7.97965 0.008846 0.013443 0.045748 11.17609 2.18866 1.27731 -0.008846 0.013443 -0.045748 19.93784 6.33041 2.30176 0.040185 -0.034821 -0.000331 18.27427 6.33041 6.85658 -0.040185 -0.034821 0.000331 8.50905 1.68668 6.90589 -0.040185 0.034821 0.000331 10.17262 1.68668 2.35107 0.040185 0.034821 -0.000331 20.17771 1.74964 5.72626 0.003795 -0.008488 -0.009774 18.03440 1.74964 3.43208 -0.003795 -0.008488 0.009774 8.26918 6.26746 3.48139 -0.003795 0.008488 0.009774 10.41249 6.26746 5.77557 0.003795 0.008488 -0.009774 18.98222 1.47407 6.69693 -0.021690 0.005019 -0.005194 19.22989 1.47407 2.46141 0.021690 0.005019 0.005194 9.46467 6.54303 2.51072 0.021690 -0.005019 0.005194 9.21699 6.54303 6.74624 -0.021690 -0.005019 -0.005194 3.67653 1.97771 3.08501 0.015230 -0.041382 -0.011098 15.00513 1.97771 6.17196 -0.015230 -0.041382 0.011098 24.77035 6.03939 6.12264 -0.015230 0.041382 0.011098 13.44176 6.03939 3.03569 0.015230 0.041382 -0.011098 22.23201 3.13296 2.59294 0.008583 0.012995 0.013019 15.98010 3.13296 6.56540 -0.008583 0.012995 -0.013019 6.21488 4.88414 6.61471 -0.008583 -0.012995 -0.013019 12.46678 4.88414 2.64225 0.008583 -0.012995 0.013019 12.97042 -0.00000 7.54628 0.011887 0.000000 0.013818 5.71124 -0.00000 1.71068 -0.011887 0.000000 -0.013818 12.01231 -0.00000 8.83655 0.020678 0.000000 0.023117 6.66935 -0.00000 0.42041 -0.020678 0.000000 -0.023117 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1378112514 eV energy without entropy= -677.1378112514 energy(sigma->0) = -677.13781125 d Force = 0.1975264E-02[-0.638E-04, 0.401E-02] d Energy = 0.1655511E-02 0.320E-03 d Force =-0.1371704E+01[-0.138E+01,-0.136E+01] d Ewald =-0.9389499E+00-0.433E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3279185E-02 (-0.4161251E-01) number of electron 559.9999647 magnetization augmentation part 35.0694427 magnetization free energy = -0.677141267634E+03 energy without entropy= -0.677141267634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.6692717E-03 (-0.1232743E-02) number of electron 559.9999647 magnetization augmentation part 35.0585884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1381 1.1381 free energy = -0.677141936906E+03 energy without entropy= -0.677141936906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.1150262E-03 (-0.3425436E-04) number of electron 559.9999647 magnetization augmentation part 35.0585884 magnetization free energy = -0.677141821879E+03 energy without entropy= -0.677141821879E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1092 2 -35.1092 3 -34.8865 4 -34.8865 5 -34.6294 6 -34.6294 7 -34.6294 8 -34.6294 9 -38.7755 10 -39.4942 11 -38.6420 12 -38.6420 13 -38.5956 14 -38.5956 15 -38.5956 16 -38.5956 17 -94.8045 18 -94.8045 19 -94.8045 20 -94.8045 21 -94.6338 22 -94.6338 23 -94.6338 24 -94.6338 25 -93.7525 26 -93.7525 27 -93.5161 28 -93.5161 29 -93.1054 30 -93.1054 31 -93.1054 32 -93.1054 33 -74.2173 34 -74.2173 35 -74.2173 36 -74.2173 37 -74.3105 38 -74.3105 39 -74.3105 40 -74.3105 41 -74.3670 42 -74.3671 43 -74.3670 44 -74.3671 45 -74.5136 46 -74.5136 47 -74.5136 48 -74.5136 49 -74.3966 50 -74.3966 51 -74.3966 52 -74.3966 53 -74.3486 54 -74.3487 55 -74.3486 56 -74.3487 57 -74.4497 58 -74.4497 59 -74.4497 60 -74.4497 61 -74.0266 62 -74.0266 63 -74.0266 64 -74.0266 65 -75.5710 66 -75.5710 67 -74.7781 68 -74.7781 69 -74.9802 70 -74.9802 71 -74.9802 72 -74.9802 73 -74.5211 74 -74.5212 75 -74.5211 76 -74.5212 77 -74.8167 78 -74.8167 79 -74.8167 80 -74.8167 81 -74.7581 82 -74.7580 83 -74.7581 84 -74.7580 85 -74.8579 86 -74.8579 87 -38.7743 88 -38.7743 89 -39.1707 90 -39.1707 91 -37.6554 92 -37.6554 93 -38.8559 94 -38.8559 95 -38.0270 96 -38.0270 97 -38.0270 98 -38.0270 99 -38.5782 100 -38.5781 101 -38.5782 102 -38.5781 103 -37.8088 104 -37.8085 105 -37.8088 106 -37.8085 107 -38.2533 108 -38.2531 109 -38.2533 110 -38.2531 111 -38.4354 112 -38.4352 113 -38.4354 114 -38.4352 115 -38.4564 116 -38.4565 117 -38.4564 118 -38.4565 119 -38.2722 120 -38.2723 121 -38.2722 122 -38.2723 123 -37.9222 124 -37.9223 125 -37.9222 126 -37.9223 127 -38.2705 128 -38.2705 129 -38.4206 130 -38.4206 E-fermi : -0.0673 XC(G=0): -8.7425 alpha+bet : -8.0438 Fermi energy: -0.0673377443 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8410 2.00000 2 -27.8410 2.00000 3 -27.6312 2.00000 4 -27.6312 2.00000 5 -27.3740 2.00000 6 -27.3739 2.00000 7 -27.3661 2.00000 8 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5.77471 -0.012198 0.001793 -0.001080 18.98417 1.47442 6.69646 -0.018875 0.003710 -0.005696 19.23371 1.47442 2.46485 0.018875 0.003710 0.005696 9.46718 6.54375 2.51347 0.018875 -0.003710 0.005696 9.21764 6.54375 6.74509 -0.018875 -0.003710 -0.005696 3.67769 1.97763 3.08469 0.008860 -0.019413 -0.010897 15.00712 1.97763 6.17387 -0.008860 -0.019413 0.010897 24.77365 6.04054 6.12525 -0.008860 0.019413 0.010897 13.44422 6.04054 3.03606 0.008860 0.019413 -0.010897 22.23558 3.13410 2.59480 0.008195 0.009257 0.012812 15.98229 3.13410 6.56651 -0.008195 0.009257 -0.012812 6.21576 4.88406 6.61513 -0.008195 -0.009257 -0.012812 12.46905 4.88406 2.64343 0.008195 -0.009257 0.012812 12.97280 -0.00000 7.54828 0.001818 0.000000 0.017912 5.71201 -0.00000 1.71028 -0.001818 0.000000 -0.017912 12.01437 -0.00000 8.83862 0.021199 0.000000 0.026311 6.67045 -0.00000 0.41994 -0.021199 0.000000 -0.026311 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1418218793 eV energy without entropy= -677.1418218793 energy(sigma->0) = -677.14182188 d Force = 0.3718374E-02[ 0.259E-02, 0.485E-02] d Energy = 0.4010628E-02-0.292E-03 d Force =-0.8235895E+00[-0.828E+00,-0.819E+00] d Ewald =-0.2836667E+01 0.201E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004011 1 .order -0.004078 -0.005241 -0.002914 (g-gl).g = 0.176E-01 g.g = 0.193E-01 gl.gl = 0.263E-01 g(Force) = 0.176E-01 g(Stress)= 0.171E-02 ortho =-0.651E-03 gamma = 0.66906 trial = 0.27740 opt step = 0.62490 (harmonic = 0.62490) maximal distance =0.00951805 next E = -677.143714 (d E = -0.00590) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4422202E-03 (-0.6535424E-01) number of electron 559.9999617 magnetization augmentation part 35.0686980 magnetization free energy = -0.677142379126E+03 energy without entropy= -0.677142379126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1052786E-02 (-0.1941146E-02) number of electron 559.9999617 magnetization augmentation part 35.0559072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1632 1.1632 free energy = -0.677143431912E+03 energy without entropy= -0.677143431912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1996709E-03 (-0.5459922E-04) number of electron 559.9999617 magnetization augmentation part 35.0559072 magnetization free energy = -0.677143232241E+03 energy without entropy= -0.677143232241E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1101 2 -35.1101 3 -34.8890 4 -34.8890 5 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-0.6951 2.00000 268 -0.6813 2.00000 269 -0.6652 2.00000 270 -0.6490 2.00000 271 -0.6347 2.00000 272 -0.6326 2.00000 273 -0.5783 2.00000 274 -0.5672 2.00000 275 -0.5237 2.00000 276 -0.5024 2.00000 277 -0.4950 2.00000 278 -0.4903 2.00000 279 -0.3309 2.00000 280 -0.3142 2.00000 281 4.7748 0.00000 282 5.8442 0.00000 283 6.0382 0.00000 284 6.5195 0.00000 285 6.6433 0.00000 286 6.7209 0.00000 287 6.7727 0.00000 288 6.9061 0.00000 289 6.9166 0.00000 290 6.9916 0.00000 291 7.1977 0.00000 292 7.2260 0.00000 293 7.2271 0.00000 294 7.3700 0.00000 295 7.4217 0.00000 296 7.4601 0.00000 297 7.5980 0.00000 298 7.6443 0.00000 299 7.6624 0.00000 300 7.7265 0.00000 301 7.8180 0.00000 302 7.8362 0.00000 303 7.8824 0.00000 304 7.9148 0.00000 305 8.0035 0.00000 306 8.0082 0.00000 307 8.0493 0.00000 308 8.0879 0.00000 309 8.1025 0.00000 310 8.1549 0.00000 311 8.1948 0.00000 312 8.2190 0.00000 313 8.2675 0.00000 314 8.3105 0.00000 315 8.3112 0.00000 316 8.3187 0.00000 317 8.3542 0.00000 318 8.3837 0.00000 319 8.4055 0.00000 320 8.4532 0.00000 321 8.4838 0.00000 322 8.4939 0.00000 323 8.5274 0.00000 324 8.5779 0.00000 325 8.6124 0.00000 326 8.6402 0.00000 327 8.7164 0.00000 328 8.7413 0.00000 329 8.7599 0.00000 330 8.8239 0.00000 331 8.8614 0.00000 332 8.8632 0.00000 333 8.8857 0.00000 334 8.8858 0.00000 335 8.9623 0.00000 336 8.9696 0.00000 337 8.9981 0.00000 338 9.0216 0.00000 339 9.0263 0.00000 340 9.0281 0.00000 341 9.0874 0.00000 342 9.1005 0.00000 343 9.1178 0.00000 344 9.1899 0.00000 345 9.2350 0.00000 346 9.2380 0.00000 347 9.2477 0.00000 348 9.2644 0.00000 349 9.3210 0.00000 350 9.3237 0.00000 351 9.3806 0.00000 352 9.4197 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.8418 2.00000 2 -27.8418 2.00000 3 -27.6336 2.00000 4 -27.6335 2.00000 5 -27.3766 2.00000 6 -27.3765 2.00000 7 -27.3687 2.00000 8 -27.3687 2.00000 9 -23.3286 2.00000 10 -23.3201 2.00000 11 -23.2639 2.00000 12 -23.2588 2.00000 13 -23.1114 2.00000 14 -23.1015 2.00000 15 -23.0521 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3.67915 1.97754 3.08428 0.000802 0.010040 -0.010575 15.00962 1.97754 6.17628 -0.000802 0.010040 0.010575 24.77778 6.04197 6.12851 -0.000802 -0.010040 0.010575 13.44731 6.04197 3.03652 0.000802 -0.010040 -0.010575 22.24006 3.13554 2.59714 0.007059 0.004917 0.011821 15.98503 3.13554 6.56789 -0.007059 0.004917 -0.011821 6.21687 4.88397 6.61566 -0.007059 -0.004917 -0.011821 12.47190 4.88397 2.64490 0.007059 -0.004917 0.011821 12.97579 -0.00000 7.55079 -0.012135 -0.000000 0.023590 5.71298 -0.00000 1.70977 0.012135 -0.000000 -0.023590 12.01694 -0.00000 8.84122 0.021912 -0.000000 0.029962 6.67182 -0.00000 0.41935 -0.021912 -0.000000 -0.029962 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1432322411 eV energy without entropy= -677.1432322411 energy(sigma->0) = -677.14323224 d Force = 0.1373180E-02[-0.500E-03, 0.325E-02] d Energy = 0.1410362E-02-0.372E-04 d Force =-0.1044350E+01[-0.105E+01,-0.104E+01] d Ewald =-0.3566732E+01 0.252E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.2844417E-02 (-0.2017830E-01) number of electron 559.9999601 magnetization augmentation part 35.0618468 magnetization free energy = -0.677146276329E+03 energy without entropy= -0.677146276329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1623044E-03 (-0.5360236E-03) number of electron 559.9999601 magnetization augmentation part 35.0618468 magnetization free energy = -0.677146438634E+03 energy without entropy= -0.677146438634E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1131 2 -35.1131 3 -34.8933 4 -34.8933 5 -34.6358 6 -34.6358 7 -34.6358 8 -34.6358 9 -38.7606 10 -39.4952 11 -38.6516 12 -38.6516 13 -38.6114 14 -38.6114 15 -38.6114 16 -38.6114 17 -94.8052 18 -94.8052 19 -94.8052 20 -94.8052 21 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3.13646 2.59870 0.003369 0.002671 0.008576 15.98654 3.13646 6.56895 -0.003369 0.002671 -0.008576 6.21747 4.88407 6.61620 -0.003369 -0.002671 -0.008576 12.47352 4.88407 2.64595 0.003369 -0.002671 0.008576 12.97740 -0.00000 7.55268 -0.019138 0.000000 0.025597 5.71359 -0.00000 1.70947 0.019138 0.000000 -0.025597 12.01853 -0.00000 8.84324 0.021111 0.000000 0.018673 6.67246 -0.00000 0.41891 -0.021111 0.000000 -0.018673 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1464386337 eV energy without entropy= -677.1464386337 energy(sigma->0) = -677.14643863 d Force = 0.3081658E-02[ 0.279E-02, 0.337E-02] d Energy = 0.3206393E-02-0.125E-03 d Force =-0.2822838E+00[-0.282E+00,-0.283E+00] d Ewald =-0.2293799E+01 0.201E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003206 1 .order -0.003268 -0.003556 -0.002980 (g-gl).g = 0.314E-01 g.g = 0.319E-01 gl.gl = 0.193E-01 g(Force) = 0.313E-01 g(Stress)= 0.643E-03 ortho =-0.848E-03 gamma = 1.62375 trial = 0.11652 opt step = 0.46608 (harmonic = 0.71951) maximal distance =0.01262410 next E = -677.154212 (d E = -0.01098) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5078006E-02 (-0.1845356E+00) number of electron 559.9999557 magnetization augmentation part 35.0713212 magnetization free energy = -0.677151354335E+03 energy without entropy= -0.677151354335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1399158E-02 (-0.4956462E-02) number of electron 559.9999557 magnetization augmentation part 35.0424362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0631 1.0631 free energy = -0.677152753493E+03 energy without entropy= -0.677152753493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) : 0.5270484E-03 (-0.1845298E-03) number of electron 559.9999557 magnetization augmentation part 35.0424362 magnetization free energy = -0.677152226445E+03 energy without entropy= -0.677152226445E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1240 2 -35.1240 3 -34.9025 4 -34.9025 5 -34.6431 6 -34.6431 7 -34.6431 8 -34.6431 9 -38.7580 10 -39.5171 11 -38.6697 12 -38.6697 13 -38.6225 14 -38.6225 15 -38.6225 16 -38.6225 17 -94.8072 18 -94.8071 19 -94.8072 20 -94.8071 21 -94.6542 22 -94.6542 23 -94.6542 24 -94.6542 25 -93.7633 26 -93.7633 27 -93.5393 28 -93.5393 29 -93.1108 30 -93.1108 31 -93.1108 32 -93.1108 33 -74.2417 34 -74.2417 35 -74.2417 36 -74.2417 37 -74.3254 38 -74.3254 39 -74.3254 40 -74.3254 41 -74.3729 42 -74.3729 43 -74.3729 44 -74.3729 45 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0.014198 0.002429 0.004113 12.47839 4.88437 2.64910 -0.014198 0.002429 -0.004113 12.98225 -0.00000 7.55835 -0.036919 -0.000000 0.031059 5.71543 -0.00000 1.70856 0.036919 -0.000000 -0.031059 12.02330 -0.00000 8.84932 0.018833 -0.000000 -0.015247 6.67438 -0.00000 0.41759 -0.018833 -0.000000 0.015247 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1522264447 eV energy without entropy= -677.1522264446 energy(sigma->0) = -677.15222644 d Force = 0.6157467E-02[ 0.393E-02, 0.838E-02] d Energy = 0.5787811E-02 0.370E-03 d Force =-0.8394285E+00[-0.834E+00,-0.845E+00] d Ewald =-0.6871699E+01 0.603E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1020877E-01 (-0.7357522E+00) number of electron 559.9999479 magnetization augmentation part 35.0802712 magnetization free energy = -0.677142544723E+03 energy without entropy= -0.677142544723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6106924E-02 (-0.1971678E-01) number of electron 559.9999479 magnetization augmentation part 35.0227656 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0598 1.0598 free energy = -0.677148651647E+03 energy without entropy= -0.677148651647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1827816E-02 (-0.7975946E-03) number of electron 559.9999479 magnetization augmentation part 35.0141505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3112 1.0907 1.5317 free energy = -0.677146823831E+03 energy without entropy= -0.677146823831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2530649E-03 (-0.2330822E-03) number of electron 559.9999479 magnetization augmentation part 35.0141505 magnetization free energy = -0.677146570766E+03 energy without entropy= -0.677146570766E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1428 2 -35.1428 3 -34.9161 4 -34.9161 5 -34.6514 6 -34.6514 7 -34.6514 8 -34.6514 9 -38.7441 10 -39.5702 11 -38.7094 12 -38.7094 13 -38.6428 14 -38.6428 15 -38.6428 16 -38.6428 17 -94.8004 18 -94.8004 19 -94.8004 20 -94.8004 21 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-0.013538 22.26536 3.14477 2.61277 -0.048630 -0.011968 -0.028366 16.00015 3.14477 6.57843 0.048630 -0.011968 0.028366 6.22293 4.88496 6.62105 0.048630 0.011968 0.028366 12.48814 4.88496 2.65539 -0.048630 0.011968 -0.028366 12.99196 -0.00000 7.56970 -0.073936 0.000000 0.042914 5.71911 -0.00000 1.70673 0.073936 0.000000 -0.042914 12.03285 -0.00000 8.86148 0.014174 0.000000 -0.083603 6.67822 -0.00000 0.41496 -0.014174 0.000000 0.083603 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1465707665 eV energy without entropy= -677.1465707665 energy(sigma->0) = -677.14657077 d Force =-0.2403182E-02[-0.127E-01, 0.787E-02] d Energy =-0.5655678E-02 0.325E-02 d Force =-0.1645982E+01[-0.162E+01,-0.167E+01] d Ewald =-0.1370021E+02 0.121E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3777500E-02 (-0.3876486E+00) number of electron 559.9999535 magnetization augmentation part 34.9974664 magnetization free energy = -0.677150601332E+03 energy without entropy= -0.677150601332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3502049E-02 (-0.1076957E-01) number of electron 559.9999535 magnetization augmentation part 35.0413695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0174 1.0174 free energy = -0.677154103381E+03 energy without entropy= -0.677154103381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1051009E-02 (-0.3885693E-03) number of electron 559.9999535 magnetization augmentation part 35.0480928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 1.1242 1.4886 free energy = -0.677153052372E+03 energy without entropy= -0.677153052372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1871331E-03 (-0.1169632E-03) number of electron 559.9999535 magnetization augmentation part 35.0480928 magnetization free energy = -0.677152865239E+03 energy without entropy= -0.677152865239E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1284 2 -35.1284 3 -34.9055 4 -34.9055 5 -34.6419 6 -34.6419 7 -34.6419 8 -34.6419 9 -38.7374 10 -39.5455 11 -38.6840 12 -38.6840 13 -38.6260 14 -38.6260 15 -38.6260 16 -38.6260 17 -94.7993 18 -94.7992 19 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0.298E+00 -.339E-20 -.802E+01 -.113E-02 0.464E-06 -.151E-02 -.116E+02 0.492E-05 0.785E+02 0.119E+02 0.671E-12 -.865E+02 -.298E+00 0.339E-20 0.802E+01 0.113E-02 -.464E-06 0.151E-02 ----------------------------------------------------------------------------------------------- -.505E-10 0.307E-10 -.155E-09 0.105E-12 -.104E-12 -.227E-12 -.107E-13 0.178E-14 0.142E-13 -.564E-11 -.810E-11 0.249E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.19541 -0.00000 3.88309 -0.006573 0.000000 0.013407 5.50599 -0.00000 5.38646 0.006573 0.000000 -0.013407 2.92990 -0.00000 8.57952 -0.001601 0.000000 0.001069 15.77150 -0.00000 0.69003 0.001601 0.000000 -0.001069 22.61409 4.96920 7.82364 0.005983 -0.000626 0.006716 15.63391 4.96920 1.35622 -0.005983 -0.000626 -0.006716 5.86061 3.05610 1.40107 -0.005983 0.000626 -0.006716 12.84079 3.05610 7.86848 0.005983 0.000626 0.006716 9.35070 -0.00000 4.63478 -0.000000 0.000000 0.000000 0.00000 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3.03873 -0.025736 -0.095228 -0.013130 22.25440 3.14077 2.60600 -0.023185 -0.003719 -0.010610 15.99360 3.14077 6.57386 0.023185 -0.003719 0.010610 6.22030 4.88453 6.61871 0.023185 0.003719 0.010610 12.48110 4.88453 2.65084 -0.023185 0.003719 -0.010610 12.98495 -0.00000 7.56151 -0.047590 0.000000 0.036842 5.71645 -0.00000 1.70805 0.047590 0.000000 -0.036842 12.02595 -0.00000 8.85270 0.017052 0.000000 -0.033218 6.67544 -0.00000 0.41686 -0.017052 0.000000 0.033218 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1528652391 eV energy without entropy= -677.1528652391 energy(sigma->0) = -677.15286524 d Force = 0.3431861E-02[-0.229E-02, 0.915E-02] d Energy = 0.6294473E-02-0.286E-02 d Force = 0.1183490E+01[ 0.119E+01, 0.117E+01] d Ewald = 0.9890870E+01-0.871E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3817630E-02 (-0.6719769E-01) number of electron 559.9999510 magnetization augmentation part 35.0497013 magnetization free energy = -0.677156870003E+03 energy without entropy= -0.677156870003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1283499E-02 (-0.1745678E-02) number of electron 559.9999511 magnetization augmentation part 35.0427423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9787 0.9787 free energy = -0.677158153502E+03 energy without entropy= -0.677158153502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1662166E-03 (-0.4570789E-04) number of electron 559.9999511 magnetization augmentation part 35.0427423 magnetization free energy = -0.677157987285E+03 energy without entropy= -0.677157987285E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1336 2 -35.1336 3 -34.9096 4 -34.9096 5 -34.6450 6 -34.6450 7 -34.6450 8 -34.6450 9 -38.7520 10 -39.5488 11 -38.6844 12 -38.6844 13 -38.6270 14 -38.6270 15 -38.6270 16 -38.6270 17 -94.8025 18 -94.8025 19 -94.8025 20 -94.8025 21 -94.6602 22 -94.6602 23 -94.6602 24 -94.6602 25 -93.7629 26 -93.7629 27 -93.5462 28 -93.5462 29 -93.1119 30 -93.1119 31 -93.1119 32 -93.1119 33 -74.2587 34 -74.2587 35 -74.2587 36 -74.2587 37 -74.3105 38 -74.3106 39 -74.3105 40 -74.3106 41 -74.3683 42 -74.3683 43 -74.3683 44 -74.3683 45 -74.5159 46 -74.5159 47 -74.5159 48 -74.5159 49 -74.4417 50 -74.4417 51 -74.4417 52 -74.4417 53 -74.3632 54 -74.3632 55 -74.3632 56 -74.3632 57 -74.4614 58 -74.4614 59 -74.4614 60 -74.4614 61 -74.0261 62 -74.0261 63 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5.80821 7.69110 0.010797 -0.022776 0.000556 8.47248 2.21728 7.73540 0.010797 0.022776 0.000556 10.23069 2.21728 1.53583 -0.010797 0.022776 -0.000556 19.39388 2.16395 6.11838 -0.000210 -0.011617 0.020534 18.85718 2.16395 3.06425 0.000210 -0.011617 -0.020534 9.08323 5.86155 3.10855 0.000210 0.011617 -0.020534 9.61993 5.86155 6.16268 -0.000210 0.011617 0.020534 3.55676 2.95609 3.17572 0.048528 -0.025719 0.018222 15.14641 2.95609 6.09551 -0.048528 -0.025719 -0.018222 24.92035 5.06940 6.05121 -0.048528 0.025719 -0.018222 13.33071 5.06940 3.13142 0.048528 0.025719 0.018222 12.03934 -0.00000 7.87127 0.025135 -0.000000 0.031630 6.66382 -0.00000 1.39996 -0.025135 -0.000000 -0.031630 1.80372 -0.00000 2.02703 -0.066220 -0.000000 0.049712 16.89944 -0.00000 7.24420 0.066220 -0.000000 -0.049712 0.87047 -0.00000 3.23107 -0.003898 -0.000000 -0.007511 17.83269 -0.00000 6.04017 0.003898 -0.000000 0.007511 10.72867 -0.00000 7.03908 -0.102883 -0.000000 -0.025846 7.97449 -0.00000 2.23216 0.102883 -0.000000 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-0.00000 0.41623 -0.017605 -0.000000 0.029088 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1579872851 eV energy without entropy= -677.1579872851 energy(sigma->0) = -677.15798729 d Force = 0.5478200E-02[ 0.395E-02, 0.701E-02] d Energy = 0.5122046E-02 0.356E-03 d Force =-0.1578143E+01[-0.158E+01,-0.158E+01] d Ewald =-0.2636386E+01 0.106E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005122 1 .order -0.005265 -0.006770 -0.003760 (g-gl).g = 0.340E-01 g.g = 0.389E-01 gl.gl = 0.319E-01 g(Force) = 0.352E-01 g(Stress)= 0.370E-02 ortho =-0.215E-03 gamma = 1.06575 trial = 0.17505 opt step = 0.39368 (harmonic = 0.39368) maximal distance =0.01254144 next E = -677.160478 (d E = -0.00761) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2473333E-03 (-0.1028387E+00) number of electron 559.9999482 magnetization augmentation part 35.0503894 magnetization free energy = -0.677158400835E+03 energy without entropy= -0.677158400835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1736181E-02 (-0.2577698E-02) number of electron 559.9999482 magnetization augmentation part 35.0426234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0345 1.0345 free energy = -0.677160137016E+03 energy without entropy= -0.677160137016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2166962E-03 (-0.7837144E-04) number of electron 559.9999482 magnetization augmentation part 35.0426234 magnetization free energy = -0.677159920320E+03 energy without entropy= -0.677159920320E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1413 2 -35.1413 3 -34.9120 4 -34.9120 5 -34.6465 6 -34.6465 7 -34.6465 8 -34.6465 9 -38.7755 10 -39.5572 11 -38.6851 12 -38.6851 13 -38.6266 14 -38.6266 15 -38.6266 16 -38.6266 17 -94.8090 18 -94.8089 19 -94.8090 20 -94.8089 21 -94.6573 22 -94.6574 23 -94.6573 24 -94.6574 25 -93.7549 26 -93.7549 27 -93.5440 28 -93.5440 29 -93.1148 30 -93.1148 31 -93.1148 32 -93.1148 33 -74.2643 34 -74.2643 35 -74.2643 36 -74.2643 37 -74.3048 38 -74.3049 39 -74.3048 40 -74.3049 41 -74.3666 42 -74.3666 43 -74.3666 44 -74.3666 45 -74.5521 46 -74.5521 47 -74.5521 48 -74.5521 49 -74.4465 50 -74.4465 51 -74.4465 52 -74.4465 53 -74.3485 54 -74.3486 55 -74.3485 56 -74.3486 57 -74.4572 58 -74.4572 59 -74.4572 60 -74.4572 61 -74.0272 62 -74.0271 63 -74.0272 64 -74.0271 65 -75.5935 66 -75.5935 67 -74.7216 68 -74.7216 69 -74.9837 70 -74.9837 71 -74.9837 72 -74.9837 73 -74.5350 74 -74.5351 75 -74.5350 76 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-0.00000 0.41544 -0.018043 -0.000000 0.022481 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1599203199 eV energy without entropy= -677.1599203199 energy(sigma->0) = -677.15992032 d Force = 0.2524529E-02[ 0.117E-03, 0.493E-02] d Energy = 0.1933035E-02 0.591E-03 d Force =-0.1971349E+01[-0.197E+01,-0.197E+01] d Ewald =-0.3292519E+01 0.132E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.2751299E-02 (-0.3148188E-01) number of electron 559.9999462 magnetization augmentation part 35.0408455 magnetization free energy = -0.677162888315E+03 energy without entropy= -0.677162888315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.6014578E-03 (-0.8729705E-03) number of electron 559.9999462 magnetization augmentation part 35.0408455 magnetization free energy = -0.677163489772E+03 energy without entropy= -0.677163489772E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1389 2 -35.1389 3 -34.9063 4 -34.9063 5 -34.6409 6 -34.6409 7 -34.6409 8 -34.6409 9 -38.7808 10 -39.5563 11 -38.6807 12 -38.6807 13 -38.6246 14 -38.6246 15 -38.6246 16 -38.6246 17 -94.8061 18 -94.8060 19 -94.8061 20 -94.8060 21 -94.6526 22 -94.6526 23 -94.6526 24 -94.6526 25 -93.7459 26 -93.7459 27 -93.5386 28 -93.5386 29 -93.1110 30 -93.1110 31 -93.1110 32 -93.1110 33 -74.2547 34 -74.2547 35 -74.2547 36 -74.2547 37 -74.3192 38 -74.3193 39 -74.3192 40 -74.3193 41 -74.3651 42 -74.3651 43 -74.3651 44 -74.3651 45 -74.5468 46 -74.5468 47 -74.5468 48 -74.5468 49 -74.4365 50 -74.4366 51 -74.4365 52 -74.4366 53 -74.3535 54 -74.3535 55 -74.3535 56 -74.3535 57 -74.4476 58 -74.4475 59 -74.4476 60 -74.4475 61 -74.0242 62 -74.0242 63 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0.00000 303 7.8762 0.00000 304 7.8938 0.00000 305 7.9797 0.00000 306 7.9885 0.00000 307 8.0339 0.00000 308 8.0889 0.00000 309 8.0977 0.00000 310 8.1496 0.00000 311 8.2045 0.00000 312 8.2047 0.00000 313 8.2530 0.00000 314 8.2808 0.00000 315 8.3015 0.00000 316 8.3130 0.00000 317 8.3606 0.00000 318 8.3920 0.00000 319 8.3962 0.00000 320 8.4174 0.00000 321 8.4606 0.00000 322 8.4682 0.00000 323 8.5147 0.00000 324 8.5733 0.00000 325 8.5842 0.00000 326 8.6110 0.00000 327 8.6970 0.00000 328 8.7178 0.00000 329 8.7397 0.00000 330 8.8082 0.00000 331 8.8274 0.00000 332 8.8488 0.00000 333 8.8662 0.00000 334 8.8800 0.00000 335 8.9411 0.00000 336 8.9453 0.00000 337 8.9791 0.00000 338 9.0016 0.00000 339 9.0039 0.00000 340 9.0217 0.00000 341 9.0691 0.00000 342 9.0773 0.00000 343 9.1035 0.00000 344 9.1647 0.00000 345 9.2207 0.00000 346 9.2220 0.00000 347 9.2528 0.00000 348 9.2551 0.00000 349 9.3106 0.00000 350 9.3205 0.00000 351 9.3705 0.00000 352 9.3889 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. 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5.72612 -0.004413 -0.000844 -0.002188 18.06038 1.75674 3.45989 0.004413 -0.000844 0.002188 8.28556 6.26790 3.50339 0.004413 0.000844 0.002188 10.42005 6.26790 5.76962 -0.004413 0.000844 -0.002188 18.99415 1.47788 6.69165 -0.019131 -0.013721 -0.005017 19.26110 1.47788 2.49437 0.019131 -0.013721 0.005017 9.48628 6.54675 2.53786 0.019131 0.013721 0.005017 9.21933 6.54675 6.73514 -0.019131 0.013721 -0.005017 3.68541 1.97931 3.08142 -0.011814 -0.021267 -0.021701 15.02020 1.97931 6.19159 0.011814 -0.021267 0.021701 24.79502 6.04533 6.14809 0.011814 0.021267 0.021701 13.46023 6.04533 3.03792 -0.011814 0.021267 -0.021701 22.25930 3.14260 2.61013 0.021724 -0.021889 0.010948 15.99595 3.14260 6.57589 -0.021724 -0.021889 -0.010948 6.22113 4.88203 6.61939 -0.021724 0.021889 -0.010948 12.48448 4.88203 2.65362 0.021724 0.021889 0.010948 12.98682 -0.00000 7.56851 0.009340 -0.000000 0.021141 5.71879 -0.00000 1.70450 -0.009340 -0.000000 -0.021141 12.02968 -0.00000 8.85793 0.017365 -0.000000 0.009189 6.67592 -0.00000 0.41508 -0.017365 -0.000000 -0.009189 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1634897725 eV energy without entropy= -677.1634897725 energy(sigma->0) = -677.16348977 d Force = 0.3248786E-02[ 0.230E-02, 0.420E-02] d Energy = 0.3569453E-02-0.321E-03 d Force =-0.1586870E+01[-0.159E+01,-0.158E+01] d Ewald =-0.3743207E-01-0.155E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003569 1 .order -0.003586 -0.004524 -0.002647 (g-gl).g = 0.199E-01 g.g = 0.210E-01 gl.gl = 0.389E-01 g(Force) = 0.189E-01 g(Stress)= 0.205E-02 ortho =-0.570E-03 gamma = 0.51065 trial = 0.21878 opt step = 0.52744 (harmonic = 0.52744) maximal distance =0.01016095 next E = -677.165373 (d E = -0.00545) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1196779E-02 (-0.6328638E-01) number of electron 559.9999434 magnetization augmentation part 35.0457364 magnetization free energy = -0.677164085094E+03 energy without entropy= -0.677164085094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1113741E-02 (-0.1720901E-02) number of electron 559.9999434 magnetization augmentation part 35.0539436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2375 1.2375 free energy = -0.677165198835E+03 energy without entropy= -0.677165198835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2286731E-03 (-0.6558592E-04) number of electron 559.9999434 magnetization augmentation part 35.0539436 magnetization free energy = -0.677164970161E+03 energy without entropy= -0.677164970161E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1371 2 -35.1371 3 -34.9033 4 -34.9033 5 -34.6389 6 -34.6389 7 -34.6389 8 -34.6389 9 -38.7687 10 -39.5499 11 -38.6710 12 -38.6710 13 -38.6266 14 -38.6266 15 -38.6266 16 -38.6266 17 -94.8162 18 -94.8162 19 -94.8162 20 -94.8162 21 -94.6442 22 -94.6443 23 -94.6442 24 -94.6443 25 -93.7375 26 -93.7375 27 -93.5405 28 -93.5405 29 -93.1080 30 -93.1080 31 -93.1080 32 -93.1080 33 -74.2451 34 -74.2451 35 -74.2451 36 -74.2451 37 -74.3436 38 -74.3436 39 -74.3436 40 -74.3436 41 -74.3714 42 -74.3714 43 -74.3714 44 -74.3714 45 -74.5480 46 -74.5480 47 -74.5480 48 -74.5480 49 -74.4246 50 -74.4246 51 -74.4246 52 -74.4246 53 -74.3610 54 -74.3611 55 -74.3610 56 -74.3611 57 -74.4436 58 -74.4436 59 -74.4436 60 -74.4436 61 -74.0231 62 -74.0231 63 -74.0231 64 -74.0231 65 -75.5924 66 -75.5924 67 -74.7162 68 -74.7162 69 -74.9776 70 -74.9776 71 -74.9776 72 -74.9776 73 -74.5441 74 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0.00000 310 8.1536 0.00000 311 8.2014 0.00000 312 8.2087 0.00000 313 8.2608 0.00000 314 8.2780 0.00000 315 8.3065 0.00000 316 8.3188 0.00000 317 8.3680 0.00000 318 8.3969 0.00000 319 8.3977 0.00000 320 8.4131 0.00000 321 8.4685 0.00000 322 8.4728 0.00000 323 8.5146 0.00000 324 8.5739 0.00000 325 8.5920 0.00000 326 8.6144 0.00000 327 8.6955 0.00000 328 8.7146 0.00000 329 8.7430 0.00000 330 8.8056 0.00000 331 8.8311 0.00000 332 8.8514 0.00000 333 8.8714 0.00000 334 8.8826 0.00000 335 8.9476 0.00000 336 8.9477 0.00000 337 8.9779 0.00000 338 9.0082 0.00000 339 9.0103 0.00000 340 9.0203 0.00000 341 9.0682 0.00000 342 9.0830 0.00000 343 9.1093 0.00000 344 9.1666 0.00000 345 9.2246 0.00000 346 9.2277 0.00000 347 9.2561 0.00000 348 9.2586 0.00000 349 9.3182 0.00000 350 9.3315 0.00000 351 9.3651 0.00000 352 9.3960 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.8679 2.00000 2 -27.8679 2.00000 3 -27.6473 2.00000 4 -27.6473 2.00000 5 -27.3827 2.00000 6 -27.3827 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occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.011 -0.054 0.000 0.012 0.055 0.000 -0.000 0.001 -0.001 0.001 -0.006 0.233 0.000 0.083 0.126 0.000 -0.074 -0.093 0.000 0.000 0.000 -0.001 -0.004 0.000 0.000 3.617 0.000 0.000 -1.571 0.000 0.000 0.049 0.004 0.000 0.000 0.000 -0.011 0.083 0.000 3.313 -0.013 0.000 -1.323 0.025 0.000 0.000 0.042 -0.007 -0.007 -0.054 0.126 0.000 -0.013 3.248 0.000 0.025 -1.261 -0.000 0.000 -0.037 -0.018 0.017 0.000 0.000 -1.571 0.000 0.000 1.537 0.000 0.000 -0.038 -0.004 0.000 0.000 0.000 0.012 -0.074 0.000 -1.323 0.025 0.000 1.344 -0.037 0.000 0.000 -0.035 0.011 0.006 0.055 -0.093 0.000 0.025 -1.261 0.000 -0.037 1.283 0.000 0.000 0.030 0.016 -0.011 0.000 0.000 0.049 0.000 -0.000 -0.038 0.000 0.000 0.006 -0.001 0.000 0.000 0.000 -0.000 0.000 0.004 0.000 0.000 -0.004 0.000 0.000 -0.001 0.008 0.000 0.000 0.000 0.001 0.000 0.000 0.042 -0.037 0.000 -0.035 0.030 0.000 0.000 0.007 0.002 -0.001 -0.001 -0.001 0.000 -0.007 -0.018 0.000 0.011 0.016 0.000 0.000 0.002 0.003 -0.000 0.001 -0.004 0.000 -0.007 0.017 0.000 0.006 -0.011 0.000 0.000 -0.001 -0.000 0.008 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1176.73010 1176.73010 1176.73010 Ewald -5545.53116 -8060.39907 -7807.20704 0.00000 -0.00000 324.84649 Hartree 5608.55313 3960.01453 4161.24657 -0.00047 -0.00013 297.14279 E(xc) -2510.21382 -2515.19312 -2513.76865 0.02230 0.00313 0.74817 Local -8354.02606 -4381.49581 -4763.56224 0.04283 -0.00210 -638.67439 n-local -694.90666 -704.16291 -702.88357 0.08345 -0.01355 -2.12992 augment 155.15800 166.52258 161.04295 0.00313 -0.00005 2.35530 Kinetic 10164.38984 10356.71573 10288.28745 0.17250 -0.00850 15.22609 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.1533705 -1.2679769 -0.1144248 0.0000000 0.0000000 -0.4854602 in kB 0.1674574 -1.3844384 -0.1249345 0.0000000 0.0000000 -0.5300489 external PRESSURE = -0.4473052 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1467.40 direct lattice vectors reciprocal lattice vectors 19.549809494 0.000000000 -0.086633626 0.051171840 -0.062320184 0.004613899 9.774904747 8.023082886 -0.043316813 0.000000000 0.124640368 0.000000000 -0.843869145 0.000000000 9.359185111 0.000473674 0.000000000 0.106889618 length of vectors 19.550001449 12.645967664 9.397151754 0.080769119 0.124640368 0.106890667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.67559 -0.00000 0.41457 -0.016871 -0.000000 -0.056874 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1649701614 eV energy without entropy= -677.1649701614 energy(sigma->0) = -677.16497016 d Force = 0.1401156E-02[-0.440E-03, 0.324E-02] d Energy = 0.1480389E-02-0.792E-04 d Force =-0.2252812E+01[-0.226E+01,-0.224E+01] d Ewald =-0.6642265E-01-0.219E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.3170128E-02 (-0.3022403E-01) number of electron 559.9999415 magnetization augmentation part 35.0466630 magnetization free energy = -0.677168368962E+03 energy without entropy= -0.677168368962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3203842E-03 (-0.7892213E-03) number of electron 559.9999415 magnetization augmentation part 35.0466630 magnetization free energy = -0.677168689347E+03 energy without entropy= -0.677168689347E+03 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----------------------------------------------------------------------------------- 13.20092 -0.00000 3.88817 0.004544 -0.000000 0.020683 5.50514 -0.00000 5.38339 -0.004544 -0.000000 -0.020683 2.92604 -0.00000 8.57158 -0.003967 -0.000000 0.001634 15.78002 -0.00000 0.69998 0.003967 -0.000000 -0.001634 22.61806 4.96663 7.82665 0.010649 -0.001149 0.006334 15.63812 4.96663 1.35788 -0.010649 -0.001149 -0.006334 5.86306 3.05471 1.40139 -0.010649 0.001149 -0.006334 12.84300 3.05471 7.87017 0.010649 0.001149 0.006334 9.35303 -0.00000 4.63578 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 4.46550 4.01067 4.65754 -0.000000 -0.000000 0.000000 14.24056 4.01067 4.61402 -0.000000 -0.000000 -0.000000 19.33756 3.98964 2.24284 -0.004139 0.012229 0.007913 18.91863 3.98964 6.94169 0.004139 0.012229 -0.007913 9.14356 4.03171 6.98520 0.004139 -0.012229 -0.007913 9.56249 4.03171 2.28635 -0.004139 -0.012229 0.007913 21.02367 5.31205 4.74233 0.094346 0.069257 0.075518 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18.24667 5.80549 7.68829 -0.003218 -0.005975 0.008896 8.47160 2.21586 7.73181 -0.003218 0.005975 0.008896 10.23445 2.21586 1.53975 0.003218 0.005975 -0.008896 19.39488 2.16581 6.11593 -0.008118 0.049097 0.003004 18.86130 2.16581 3.06860 0.008118 0.049097 -0.003004 9.08624 5.85554 3.11211 0.008118 -0.049097 -0.003004 9.61982 5.85554 6.15945 -0.008118 -0.049097 0.003004 3.56086 2.95484 3.17446 -0.015240 0.049811 -0.008621 15.14520 2.95484 6.09710 0.015240 0.049811 0.008621 24.92026 5.06650 6.05358 0.015240 -0.049811 0.008621 13.33592 5.06650 3.13094 -0.015240 -0.049811 -0.008621 12.04176 -0.00000 7.87640 -0.029412 -0.000000 -0.034897 6.66430 -0.00000 1.39516 0.029412 -0.000000 0.034897 1.79596 -0.00000 2.02299 0.052622 -0.000000 0.029412 16.91010 -0.00000 7.24856 -0.052622 -0.000000 -0.029412 0.87707 -0.00000 3.23501 0.001918 -0.000000 0.033224 17.82899 -0.00000 6.03655 -0.001918 -0.000000 -0.033224 10.72922 -0.00000 7.03786 0.035099 -0.000000 0.026844 7.97683 -0.00000 2.23370 -0.035099 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5.72273 0.003901 -0.001427 -0.005281 18.06285 1.75727 3.46180 -0.003901 -0.001427 0.005281 8.28778 6.26407 3.50531 -0.003901 0.001427 0.005281 10.41827 6.26407 5.76625 0.003901 0.001427 -0.005281 18.99217 1.47775 6.68630 -0.031184 -0.033387 0.015284 19.26402 1.47775 2.49823 0.031184 -0.033387 -0.015284 9.48896 6.54360 2.54175 0.031184 0.033387 -0.015284 9.21710 6.54360 6.72981 -0.031184 0.033387 0.015284 3.68544 1.97885 3.07878 -0.001604 -0.023726 -0.016498 15.02061 1.97885 6.19278 0.001604 -0.023726 0.016498 24.79568 6.04249 6.14927 0.001604 0.023726 0.016498 13.46051 6.04249 3.03526 -0.001604 0.023726 -0.016498 22.26100 3.14178 2.61038 0.019613 -0.010647 0.009316 15.99519 3.14178 6.57415 -0.019613 -0.010647 -0.009316 6.22013 4.87957 6.61766 -0.019613 0.010647 -0.009316 12.48593 4.87957 2.65389 0.019613 0.010647 0.009316 12.98662 -0.00000 7.57033 0.036836 -0.000000 0.009660 5.71943 -0.00000 1.70123 -0.036836 -0.000000 -0.009660 12.03079 -0.00000 8.85805 0.013537 -0.000000 0.059937 6.67527 -0.00000 0.41351 -0.013537 -0.000000 -0.059937 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1686893465 eV energy without entropy= -677.1686893465 energy(sigma->0) = -677.16868935 d Force = 0.3387407E-02[ 0.280E-02, 0.398E-02] d Energy = 0.3719185E-02-0.332E-03 d Force = 0.2921592E+00[ 0.293E+00, 0.291E+00] d Ewald = 0.2446220E+01-0.215E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003719 1 .order -0.003760 -0.004284 -0.003236 (g-gl).g = 0.242E-01 g.g = 0.243E-01 gl.gl = 0.210E-01 g(Force) = 0.236E-01 g(Stress)= 0.785E-03 ortho =-0.652E-03 gamma = 1.15261 trial = 0.18165 opt step = 0.72661 (harmonic = 0.74203) maximal distance =0.01825135 next E = -677.173721 (d E = -0.00875) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2381191E-02 (-0.2747322E+00) number of electron 559.9999364 magnetization augmentation part 35.0321536 magnetization free energy = -0.677170750153E+03 energy without entropy= -0.677170750153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2646997E-02 (-0.7201542E-02) number of electron 559.9999363 magnetization augmentation part 35.0602650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0662 1.0662 free energy = -0.677173397151E+03 energy without entropy= -0.677173397151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.7472504E-03 (-0.2551245E-03) number of electron 559.9999363 magnetization augmentation part 35.0602650 magnetization free energy = -0.677172649900E+03 energy without entropy= -0.677172649900E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1272 2 -35.1272 3 -34.8864 4 -34.8864 5 -34.6270 6 -34.6270 7 -34.6270 8 -34.6270 9 -38.7169 10 -39.5346 11 -38.6613 12 -38.6613 13 -38.6129 14 -38.6129 15 -38.6129 16 -38.6129 17 -94.8132 18 -94.8131 19 -94.8132 20 -94.8131 21 -94.6318 22 -94.6319 23 -94.6318 24 -94.6319 25 -93.7314 26 -93.7314 27 -93.5485 28 -93.5485 29 -93.0901 30 -93.0901 31 -93.0901 32 -93.0901 33 -74.2342 34 -74.2342 35 -74.2342 36 -74.2342 37 -74.3271 38 -74.3271 39 -74.3271 40 -74.3271 41 -74.3852 42 -74.3852 43 -74.3852 44 -74.3852 45 -74.5015 46 -74.5015 47 -74.5015 48 -74.5015 49 -74.4086 50 -74.4086 51 -74.4086 52 -74.4086 53 -74.3663 54 -74.3664 55 -74.3663 56 -74.3664 57 -74.4770 58 -74.4770 59 -74.4770 60 -74.4770 61 -74.0006 62 -74.0005 63 -74.0006 64 -74.0005 65 -75.5998 66 -75.5998 67 -74.6813 68 -74.6813 69 -74.9735 70 -74.9735 71 -74.9735 72 -74.9735 73 -74.5407 74 -74.5408 75 -74.5407 76 -74.5408 77 -74.8309 78 -74.8309 79 -74.8309 80 -74.8309 81 -74.7820 82 -74.7819 83 -74.7820 84 -74.7819 85 -74.8389 86 -74.8389 87 -38.8182 88 -38.8182 89 -39.1691 90 -39.1691 91 -37.6101 92 -37.6101 93 -38.7682 94 -38.7682 95 -38.0273 96 -38.0273 97 -38.0273 98 -38.0273 99 -38.5564 100 -38.5563 101 -38.5564 102 -38.5563 103 -37.8453 104 -37.8448 105 -37.8453 106 -37.8448 107 -38.2438 108 -38.2434 109 -38.2438 110 -38.2434 111 -38.4479 112 -38.4481 113 -38.4479 114 -38.4481 115 -38.4535 116 -38.4536 117 -38.4535 118 -38.4536 119 -38.2581 120 -38.2582 121 -38.2581 122 -38.2582 123 -37.9733 124 -37.9734 125 -37.9733 126 -37.9734 127 -38.2622 128 -38.2622 129 -38.4106 130 -38.4106 E-fermi : 0.0320 XC(G=0): -8.7384 alpha+bet : -8.0372 Fermi energy: 0.0320298822 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8585 2.00000 2 -27.8585 2.00000 3 -27.6311 2.00000 4 -27.6310 2.00000 5 -27.3714 2.00000 6 -27.3713 2.00000 7 -27.3636 2.00000 8 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0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1726499002 eV energy without entropy= -677.1726499002 energy(sigma->0) = -677.17264990 d Force = 0.3337192E-02[-0.171E-02, 0.838E-02] d Energy = 0.3960554E-02-0.623E-03 d Force = 0.8902204E+00[ 0.900E+00, 0.880E+00] d Ewald = 0.7360480E+01-0.647E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.2720972E-02 (-0.3325336E-01) number of electron 559.9999349 magnetization augmentation part 35.0502100 magnetization free energy = -0.677176118123E+03 energy without entropy= -0.677176118123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2074057E-03 (-0.8112170E-03) number of electron 559.9999349 magnetization augmentation part 35.0502100 magnetization free energy = -0.677176325529E+03 energy without entropy= -0.677176325529E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1288 2 -35.1288 3 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87 -38.8082 88 -38.8082 89 -39.1656 90 -39.1656 91 -37.5980 92 -37.5980 93 -38.7558 94 -38.7558 95 -38.0199 96 -38.0199 97 -38.0199 98 -38.0199 99 -38.5604 100 -38.5602 101 -38.5604 102 -38.5602 103 -37.8454 104 -37.8449 105 -37.8454 106 -37.8449 107 -38.2307 108 -38.2304 109 -38.2307 110 -38.2304 111 -38.4492 112 -38.4494 113 -38.4492 114 -38.4494 115 -38.4483 116 -38.4485 117 -38.4483 118 -38.4485 119 -38.2655 120 -38.2656 121 -38.2655 122 -38.2656 123 -37.9742 124 -37.9744 125 -37.9742 126 -37.9744 127 -38.2569 128 -38.2569 129 -38.3971 130 -38.3971 E-fermi : 0.0335 XC(G=0): -8.7397 alpha+bet : -8.0393 Fermi energy: 0.0334513405 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8600 2.00000 2 -27.8600 2.00000 3 -27.6292 2.00000 4 -27.6291 2.00000 5 -27.3712 2.00000 6 -27.3711 2.00000 7 -27.3634 2.00000 8 -27.3633 2.00000 9 -23.3152 2.00000 10 -23.3048 2.00000 11 -23.2498 2.00000 12 -23.2471 2.00000 13 -23.1284 2.00000 14 -23.1195 2.00000 15 -23.0693 2.00000 16 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-0.00000 2.45681 0.001868 0.000000 -0.007638 14.80056 -0.00000 6.81074 -0.001868 0.000000 0.007638 2.08110 -0.00000 5.45581 -0.018410 0.000000 0.008038 16.62568 -0.00000 3.81175 0.018410 0.000000 -0.008038 22.99745 6.27086 1.18349 -0.017622 0.012147 -0.005404 15.26130 6.27086 7.99489 0.017622 0.012147 0.005404 5.48532 1.74296 8.03948 0.017622 -0.012147 0.005404 13.22146 1.74296 1.22807 -0.017622 -0.012147 -0.005404 20.16708 3.76984 8.51054 -0.011340 0.021768 0.000428 18.09167 3.76984 0.66784 0.011340 0.021768 -0.000428 8.31568 4.24397 0.71243 0.011340 -0.021768 -0.000428 10.39110 4.24397 8.55512 -0.011340 -0.021768 0.000428 20.62723 4.21646 3.84039 0.025065 0.005912 0.022085 17.63152 4.21646 5.33798 -0.025065 0.005912 -0.022085 7.85553 3.79735 5.38257 -0.025065 -0.005912 -0.022085 10.85125 3.79735 3.88498 0.025065 -0.005912 0.022085 20.46668 5.09313 6.09090 0.025029 0.005771 -0.024345 17.79207 5.09313 3.08748 -0.025029 0.005771 0.024345 8.01609 2.92069 3.13206 -0.025029 -0.005771 0.024345 10.69069 2.92069 6.13549 0.025029 -0.005771 -0.024345 20.56972 6.62302 4.18428 0.082978 -0.126877 0.047727 17.68903 6.62302 4.99410 -0.082978 -0.126877 -0.047727 7.91305 1.39079 5.03869 -0.082978 0.126877 -0.047727 10.79373 1.39079 4.22886 0.082978 0.126877 0.047727 20.12544 1.36835 8.92961 -0.013302 -0.048564 -0.007431 18.13331 1.36835 0.24877 0.013302 -0.048564 0.007431 8.35733 6.64546 0.29336 0.013302 0.048564 0.007431 10.34945 6.64546 8.97420 -0.013302 0.048564 -0.007431 20.96823 2.94494 1.42439 -0.021093 0.027006 0.097732 17.29052 2.94494 7.75399 0.021093 0.027006 -0.097732 7.51453 5.06888 7.79858 0.021093 -0.027006 -0.097732 11.19225 5.06888 1.46898 -0.021093 -0.027006 0.097732 22.51255 5.39313 4.83913 -0.010460 0.015729 0.012223 15.74620 5.39313 4.33925 0.010460 0.015729 -0.012223 5.97022 2.62069 4.38384 0.010460 -0.015729 -0.012223 12.73656 2.62069 4.88371 -0.010460 -0.015729 0.012223 3.40447 2.64676 0.13267 -0.005320 -0.000751 -0.000893 15.30231 2.64676 9.13488 0.005320 -0.000751 0.000893 25.07830 5.36705 9.09030 0.005320 0.000751 0.000893 13.18045 5.36705 0.08808 -0.005320 0.000751 -0.000893 0.82575 -0.00000 2.25392 -0.088517 0.000000 0.002837 17.88103 -0.00000 7.01364 0.088517 0.000000 -0.002837 9.80028 -0.00000 6.64324 0.024639 0.000000 -0.023336 8.90650 -0.00000 2.62431 -0.024639 0.000000 0.023336 3.54731 2.77691 6.08558 -0.060410 -0.008343 -0.059738 15.15947 2.77691 3.18197 0.060410 -0.008343 0.059738 24.93546 5.23691 3.13739 0.060410 0.008343 0.059738 13.32330 5.23691 6.04099 -0.060410 0.008343 -0.059738 20.01320 5.80017 1.49635 -0.011787 -0.000961 -0.033127 18.24555 5.80017 7.68203 0.011787 -0.000961 0.033127 8.46956 2.21364 7.72662 0.011787 0.000961 0.033127 10.23722 2.21364 1.54093 -0.011787 0.000961 -0.033127 19.39419 2.16789 6.11070 0.017679 -0.029914 0.004951 18.86456 2.16789 3.06768 -0.017679 -0.029914 -0.004951 9.08857 5.84592 3.11227 -0.017679 0.029914 -0.004951 9.61821 5.84592 6.15529 0.017679 0.029914 0.004951 3.56294 2.95497 3.17243 0.034587 -0.077620 -0.005581 15.14384 2.95497 6.09513 -0.034587 -0.077620 0.005581 24.91983 5.05884 6.05054 -0.034587 0.077620 0.005581 13.33892 5.05884 3.12784 0.034587 0.077620 -0.005581 12.04153 -0.00000 7.87654 -0.012908 0.000000 -0.011175 6.66525 -0.00000 1.39102 0.012908 0.000000 0.011175 1.79032 -0.00000 2.02159 0.086158 0.000000 0.011422 16.91646 -0.00000 7.24596 -0.086158 0.000000 -0.011422 0.88128 -0.00000 3.23804 -0.003838 0.000000 0.057219 17.82550 -0.00000 6.02951 0.003838 0.000000 -0.057219 10.72907 -0.00000 7.03540 -0.013368 0.000000 -0.013473 7.97771 -0.00000 2.23215 0.013368 0.000000 0.013473 9.23269 -0.00000 7.43333 -0.037181 0.000000 0.011778 9.47409 -0.00000 1.83422 0.037181 0.000000 -0.011778 4.18772 2.43188 6.78094 0.020146 -0.020769 0.038946 14.51906 2.43188 2.48661 -0.020146 -0.020769 -0.038946 24.29505 5.58193 2.44202 -0.020146 0.020769 -0.038946 13.96370 5.58193 6.73635 0.020146 0.020769 0.038946 3.00720 2.00030 5.80339 0.010608 0.030699 -0.007779 15.69958 2.00030 3.46416 -0.010608 0.030699 0.007779 25.47556 6.01352 3.41958 -0.010608 -0.030699 0.007779 12.78319 6.01352 5.75880 0.010608 -0.030699 -0.007779 20.95893 5.81276 1.19932 0.012582 -0.010676 -0.027783 17.29982 5.81276 7.97906 -0.012582 -0.010676 0.027783 7.52384 2.20105 8.02365 -0.012582 0.010676 0.027783 11.18295 2.20105 1.24390 0.012582 0.010676 -0.027783 20.03408 6.30057 2.34285 0.051638 0.029863 0.046979 18.22467 6.30057 6.83553 -0.051638 0.029863 -0.046979 8.44868 1.71324 6.88012 -0.051638 -0.029863 -0.046979 10.25810 1.71324 2.38743 0.051638 -0.029863 0.046979 20.19145 1.75760 5.71519 -0.020675 0.021558 0.005769 18.06731 1.75760 3.46319 0.020675 0.021558 -0.005769 8.29132 6.25621 3.50778 0.020675 -0.021558 -0.005769 10.41546 6.25621 5.75978 -0.020675 -0.021558 0.005769 18.98847 1.47625 6.67630 -0.020130 -0.002229 -0.000602 19.27028 1.47625 2.50208 0.020130 -0.002229 0.000602 9.49429 6.53756 2.54666 0.020130 0.002229 0.000602 9.21249 6.53756 6.72089 -0.020130 0.002229 -0.000602 3.68530 1.97691 3.07380 0.006810 0.051833 0.000860 15.02148 1.97691 6.19375 -0.006810 0.051833 -0.000860 24.79747 6.03691 6.14916 -0.006810 -0.051833 -0.000860 13.46128 6.03691 3.02921 0.006810 -0.051833 0.000860 22.26520 3.13926 2.60880 -0.049826 0.030833 -0.024070 15.99355 3.13926 6.56958 0.049826 0.030833 0.024070 6.21757 4.87455 6.61417 0.049826 -0.030833 0.024070 12.48921 4.87455 2.65338 -0.049826 -0.030833 -0.024070 12.98711 -0.00000 7.57240 0.027559 0.000000 -0.000120 5.71967 -0.00000 1.69515 -0.027559 0.000000 0.000120 12.03263 -0.00000 8.85879 0.000470 0.000000 0.042863 6.67415 -0.00000 0.40876 -0.000470 0.000000 -0.042863 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1763255288 eV energy without entropy= -677.1763255288 energy(sigma->0) = -677.17632553 d Force = 0.3269548E-02[ 0.278E-02, 0.376E-02] d Energy = 0.3675629E-02-0.406E-03 d Force = 0.1007386E+01[ 0.101E+01, 0.101E+01] d Ewald = 0.3166733E+01-0.216E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003676 1 .order -0.003870 -0.004380 -0.003359 (g-gl).g = 0.368E-01 g.g = 0.394E-01 gl.gl = 0.243E-01 g(Force) = 0.371E-01 g(Stress)= 0.231E-02 ortho =-0.114E-02 gamma = 1.51025 trial = 0.11622 opt step = 0.46486 (harmonic = 0.49885) maximal distance =0.01886676 next E = -677.182050 (d E = -0.00940) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2720604E-02 (-0.3060267E+00) number of electron 559.9999309 magnetization augmentation part 35.0296847 magnetization free energy = -0.677178838727E+03 energy without entropy= -0.677178838727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2504877E-02 (-0.7837147E-02) number of electron 559.9999309 magnetization augmentation part 35.0565181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0649 1.0649 free energy = -0.677181343604E+03 energy without entropy= -0.677181343604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.1121014E-02 (-0.2859884E-03) number of electron 559.9999309 magnetization augmentation part 35.0600582 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4973 1.0802 1.9144 free energy = -0.677180222590E+03 energy without entropy= -0.677180222590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.1910140E-03 (-0.1306553E-03) number of electron 559.9999309 magnetization augmentation part 35.0600582 magnetization free energy = -0.677180031576E+03 energy without entropy= -0.677180031576E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1396 2 -35.1396 3 -34.8848 4 -34.8848 5 -34.6292 6 -34.6292 7 -34.6292 8 -34.6292 9 -38.6998 10 -39.5210 11 -38.6501 12 -38.6501 13 -38.5795 14 -38.5795 15 -38.5795 16 -38.5795 17 -94.8093 18 -94.8092 19 -94.8093 20 -94.8092 21 -94.6365 22 -94.6366 23 -94.6365 24 -94.6366 25 -93.7396 26 -93.7396 27 -93.5552 28 -93.5552 29 -93.0889 30 -93.0888 31 -93.0889 32 -93.0888 33 -74.2375 34 -74.2375 35 -74.2375 36 -74.2375 37 -74.2849 38 -74.2850 39 -74.2849 40 -74.2850 41 -74.3731 42 -74.3731 43 -74.3731 44 -74.3731 45 -74.5276 46 -74.5276 47 -74.5276 48 -74.5276 49 -74.4144 50 -74.4144 51 -74.4144 52 -74.4144 53 -74.3285 54 -74.3285 55 -74.3285 56 -74.3285 57 -74.4784 58 -74.4784 59 -74.4784 60 -74.4784 61 -74.0073 62 -74.0073 63 -74.0073 64 -74.0073 65 -75.5938 66 -75.5938 67 -74.6563 68 -74.6563 69 -74.9631 70 -74.9631 71 -74.9631 72 -74.9631 73 -74.5352 74 -74.5352 75 -74.5352 76 -74.5352 77 -74.8077 78 -74.8076 79 -74.8077 80 -74.8076 81 -74.7741 82 -74.7741 83 -74.7741 84 -74.7741 85 -74.8268 86 -74.8268 87 -38.7849 88 -38.7849 89 -39.1468 90 -39.1468 91 -37.5799 92 -37.5799 93 -38.7440 94 -38.7440 95 -38.0044 96 -38.0044 97 -38.0044 98 -38.0044 99 -38.5547 100 -38.5546 101 -38.5547 102 -38.5546 103 -37.8520 104 -37.8515 105 -37.8520 106 -37.8515 107 -38.2090 108 -38.2089 109 -38.2090 110 -38.2089 111 -38.4397 112 -38.4398 113 -38.4397 114 -38.4398 115 -38.4205 116 -38.4208 117 -38.4205 118 -38.4208 119 -38.2647 120 -38.2649 121 -38.2647 122 -38.2649 123 -37.9671 124 -37.9672 125 -37.9671 126 -37.9672 127 -38.2481 128 -38.2481 129 -38.3704 130 -38.3704 E-fermi : 0.0323 XC(G=0): -8.7437 alpha+bet : -8.0455 Fermi energy: 0.0323316157 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8699 2.00000 2 -27.8699 2.00000 3 -27.6288 2.00000 4 -27.6288 2.00000 5 -27.3727 2.00000 6 -27.3726 2.00000 7 -27.3649 2.00000 8 -27.3648 2.00000 9 -23.3206 2.00000 10 -23.3099 2.00000 11 -23.2555 2.00000 12 -23.2526 2.00000 13 -23.1153 2.00000 14 -23.1062 2.00000 15 -23.0559 2.00000 16 -23.0485 2.00000 17 -20.2744 2.00000 18 -20.2626 2.00000 19 -19.7148 2.00000 20 -19.6946 2.00000 21 -19.6434 2.00000 22 -19.6404 2.00000 23 -19.5542 2.00000 24 -19.5493 2.00000 25 -19.5167 2.00000 26 -19.4963 2.00000 27 -19.4810 2.00000 28 -19.4552 2.00000 29 -19.4530 2.00000 30 -19.4044 2.00000 31 -19.3964 2.00000 32 -19.3814 2.00000 33 -19.3681 2.00000 34 -19.3647 2.00000 35 -19.3343 2.00000 36 -19.3087 2.00000 37 -19.1510 2.00000 38 -19.1039 2.00000 39 -19.0805 2.00000 40 -19.0618 2.00000 41 -19.0483 2.00000 42 -19.0472 2.00000 43 -19.0287 2.00000 44 -19.0081 2.00000 45 -19.0013 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-0.00000 8.86035 -0.010045 -0.000000 -0.024920 6.67369 -0.00000 0.40412 0.010045 -0.000000 0.024920 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1800315759 eV energy without entropy= -677.1800315759 energy(sigma->0) = -677.18003158 d Force = 0.3720462E-02[-0.898E-03, 0.834E-02] d Energy = 0.3706047E-02 0.144E-04 d Force = 0.3032528E+01[ 0.304E+01, 0.303E+01] d Ewald = 0.9514098E+01-0.648E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.2580172E-02 (-0.3955645E-01) number of electron 559.9999296 magnetization augmentation part 35.0504968 magnetization free energy = -0.677182802762E+03 energy without entropy= -0.677182802762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.7487269E-03 (-0.1051820E-02) number of electron 559.9999296 magnetization augmentation part 35.0552961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1705 1.1705 free energy = -0.677183551489E+03 energy without entropy= -0.677183551489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.1138227E-03 (-0.2944019E-04) number of electron 559.9999296 magnetization augmentation part 35.0552961 magnetization free energy = -0.677183437666E+03 energy without entropy= -0.677183437666E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1396 2 -35.1396 3 -34.8835 4 -34.8835 5 -34.6277 6 -34.6277 7 -34.6277 8 -34.6277 9 -38.7019 10 -39.5147 11 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8.4992 0.00000 323 8.5246 0.00000 324 8.5617 0.00000 325 8.6126 0.00000 326 8.6407 0.00000 327 8.7295 0.00000 328 8.7436 0.00000 329 8.7795 0.00000 330 8.8270 0.00000 331 8.8443 0.00000 332 8.8554 0.00000 333 8.8744 0.00000 334 8.8751 0.00000 335 8.9655 0.00000 336 8.9665 0.00000 337 8.9793 0.00000 338 9.0163 0.00000 339 9.0222 0.00000 340 9.0358 0.00000 341 9.0719 0.00000 342 9.0874 0.00000 343 9.1080 0.00000 344 9.1617 0.00000 345 9.2360 0.00000 346 9.2447 0.00000 347 9.2669 0.00000 348 9.2670 0.00000 349 9.3151 0.00000 350 9.3428 0.00000 351 9.4146 0.00000 352 9.4186 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.8704 2.00000 2 -27.8704 2.00000 3 -27.6279 2.00000 4 -27.6279 2.00000 5 -27.3717 2.00000 6 -27.3717 2.00000 7 -27.3638 2.00000 8 -27.3638 2.00000 9 -23.3270 2.00000 10 -23.3184 2.00000 11 -23.2636 2.00000 12 -23.2585 2.00000 13 -23.1107 2.00000 14 -23.1004 2.00000 15 -23.0502 2.00000 16 -23.0441 2.00000 17 -20.2703 2.00000 18 -20.2583 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15.02309 1.97592 6.19436 -0.026245 -0.005772 -0.003238 24.80100 6.02903 6.14778 -0.026245 0.005772 -0.003238 13.46339 6.02903 3.02255 0.026245 0.005772 0.003238 22.27006 3.13707 2.60497 -0.035737 0.039084 -0.014821 15.99432 3.13707 6.56537 0.035737 0.039084 0.014821 6.21641 4.86789 6.61195 0.035737 -0.039084 0.014821 12.49215 4.86789 2.65155 -0.035737 -0.039084 -0.014821 12.98881 -0.00000 7.57457 -0.014451 -0.000000 0.002144 5.71975 -0.00000 1.68893 0.014451 -0.000000 -0.002144 12.03484 -0.00000 8.86083 -0.010434 -0.000000 -0.020999 6.67373 -0.00000 0.40267 0.010434 -0.000000 0.020999 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1834376659 eV energy without entropy= -677.1834376659 energy(sigma->0) = -677.18343767 d Force = 0.3695268E-02[ 0.274E-02, 0.465E-02] d Energy = 0.3406090E-02 0.289E-03 d Force =-0.6631679E+00[-0.663E+00,-0.663E+00] d Ewald = 0.7646332E+00-0.143E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003406 1 .order -0.003412 -0.004440 -0.002384 (g-gl).g = 0.260E-01 g.g = 0.272E-01 gl.gl = 0.394E-01 g(Force) = 0.267E-01 g(Stress)= 0.456E-03 ortho =-0.498E-02 gamma = 0.66077 trial = 0.18595 opt step = 0.40156 (harmonic = 0.40156) maximal distance =0.01158310 next E = -677.184825 (d E = -0.00479) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1002852E-03 (-0.5240666E-01) number of electron 559.9999282 magnetization augmentation part 35.0506631 magnetization free energy = -0.677183651774E+03 energy without entropy= -0.677183651774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.9397270E-03 (-0.1365699E-02) number of electron 559.9999282 magnetization augmentation part 35.0562049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1458 1.1458 free energy = -0.677184591501E+03 energy without entropy= -0.677184591501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3136 total energy-change (2. order) : 0.1718974E-03 (-0.3640895E-04) number of electron 559.9999282 magnetization augmentation part 35.0562049 magnetization free energy = -0.677184419603E+03 energy without entropy= -0.677184419603E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1375 2 -35.1375 3 -34.8811 4 -34.8811 5 -34.6256 6 -34.6256 7 -34.6256 8 -34.6256 9 -38.7057 10 -39.5052 11 -38.6351 12 -38.6351 13 -38.5794 14 -38.5794 15 -38.5794 16 -38.5794 17 -94.8056 18 -94.8056 19 -94.8056 20 -94.8056 21 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0.057971 -0.000970 22.27130 3.13696 2.60351 0.003621 0.027910 0.003971 15.99527 3.13696 6.56438 -0.003621 0.027910 -0.003971 6.21664 4.86580 6.61162 -0.003621 -0.027910 -0.003971 12.49267 4.86580 2.65075 0.003621 -0.027910 0.003971 12.98939 -0.00000 7.57532 -0.019942 -0.000000 0.003668 5.71992 -0.00000 1.68705 0.019942 -0.000000 -0.003668 12.03555 -0.00000 8.86138 -0.010858 -0.000000 -0.016484 6.67376 -0.00000 0.40100 0.010858 -0.000000 0.016484 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1844196034 eV energy without entropy= -677.1844196034 energy(sigma->0) = -677.18441960 d Force = 0.1761262E-02[ 0.344E-03, 0.318E-02] d Energy = 0.9819374E-03 0.779E-03 d Force =-0.7688572E+00[-0.769E+00,-0.769E+00] d Ewald = 0.8862339E+00-0.166E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3448663E-02 (-0.4404595E-01) number of electron 559.9999272 magnetization augmentation part 35.0629307 magnetization free energy = -0.677188040164E+03 energy without entropy= -0.677188040164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.7498032E-03 (-0.1049881E-02) number of electron 559.9999272 magnetization augmentation part 35.0581149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0558 1.0558 free energy = -0.677188789967E+03 energy without entropy= -0.677188789967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.7119494E-04 (-0.2644373E-04) number of electron 559.9999272 magnetization augmentation part 35.0581149 magnetization free energy = -0.677188718772E+03 energy without entropy= -0.677188718772E+03 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----------------------------------------------------------------------------------- 13.20927 -0.00000 3.89053 0.001745 -0.000000 0.018024 5.50044 -0.00000 5.37127 -0.001745 -0.000000 -0.018024 2.91515 -0.00000 8.55825 -0.000890 -0.000000 0.000047 15.79456 -0.00000 0.70355 0.000890 -0.000000 -0.000047 22.62411 4.95459 7.81724 0.007981 -0.000573 0.001107 15.64391 4.95459 1.34881 -0.007981 -0.000573 -0.001107 5.86476 3.04804 1.39668 -0.007981 0.000573 -0.001107 12.84495 3.04804 7.86511 0.007981 0.000573 0.001107 9.35486 -0.00000 4.63090 0.000000 -0.000000 0.000000 0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.46528 4.00131 4.65483 0.000000 -0.000000 0.000000 14.24443 4.00131 4.60696 0.000000 -0.000000 0.000000 19.34488 3.98395 2.23652 -0.002672 -0.002684 -0.003374 18.92314 3.98395 6.92954 0.002672 -0.002684 0.003374 9.14399 4.01868 6.97741 0.002672 0.002684 0.003374 9.56572 4.01868 2.28439 -0.002672 0.002684 -0.003374 21.03224 5.29760 4.73220 0.088145 0.035977 0.042447 17.23578 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0.024271 -0.006875 -0.012877 18.07776 1.75949 3.46347 -0.024271 -0.006875 0.012877 8.29860 6.24313 3.51134 -0.024271 0.006875 0.012877 10.41111 6.24313 5.75046 0.024271 0.006875 -0.012877 18.98408 1.47438 6.65992 -0.022101 -0.027706 0.012502 19.28395 1.47438 2.50614 0.022101 -0.027706 -0.012502 9.50479 6.52824 2.55400 0.022101 0.027706 -0.012502 9.20492 6.52824 6.70779 -0.022101 0.027706 0.012502 3.68623 1.97589 3.06689 0.027785 -0.049677 -0.003468 15.02348 1.97589 6.19491 -0.027785 -0.049677 0.003468 24.80264 6.02674 6.14704 -0.027785 0.049677 0.003468 13.46538 6.02674 3.01902 0.027785 0.049677 -0.003468 22.27218 3.13783 2.60230 0.009190 0.020608 0.003839 15.99584 3.13783 6.56375 -0.009190 0.020608 -0.003839 6.21669 4.86480 6.61162 -0.009190 -0.020608 -0.003839 12.49302 4.86480 2.65017 0.009190 -0.020608 0.003839 12.98948 -0.00000 7.57627 -0.007156 -0.000000 0.004408 5.72023 -0.00000 1.68552 0.007156 -0.000000 -0.004408 12.03584 -0.00000 8.86202 -0.007650 -0.000000 0.010796 6.67387 -0.00000 0.39978 0.007650 -0.000000 -0.010796 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1887187724 eV energy without entropy= -677.1887187724 energy(sigma->0) = -677.18871877 d Force = 0.4327296E-02[ 0.363E-02, 0.502E-02] d Energy = 0.4299169E-02 0.281E-04 d Force =-0.1104896E+01[-0.110E+01,-0.111E+01] d Ewald =-0.1834371E+01 0.729E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004299 1 .order -0.004370 -0.005040 -0.003701 (g-gl).g = 0.208E-01 g.g = 0.231E-01 gl.gl = 0.272E-01 g(Force) = 0.207E-01 g(Stress)= 0.235E-02 ortho =-0.139E-02 gamma = 0.76412 trial = 0.22907 opt step = 0.86202 (harmonic = 0.86202) maximal distance =0.02056824 next E = -677.193902 (d E = -0.00948) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1120325E-02 (-0.3369544E+00) number of electron 559.9999251 magnetization augmentation part 35.0744923 magnetization free energy = -0.677187669642E+03 energy without entropy= -0.677187669642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.5832661E-02 (-0.7926164E-02) number of electron 559.9999251 magnetization augmentation part 35.0632644 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0719 1.0719 free energy = -0.677193502303E+03 energy without entropy= -0.677193502303E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.5912410E-03 (-0.2073511E-03) number of electron 559.9999251 magnetization augmentation part 35.0632644 magnetization free energy = -0.677192911062E+03 energy without entropy= -0.677192911062E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1382 2 -35.1382 3 -34.8799 4 -34.8799 5 -34.6293 6 -34.6293 7 -34.6293 8 -34.6293 9 -38.6836 10 -39.5074 11 -38.6474 12 -38.6474 13 -38.6045 14 -38.6045 15 -38.6045 16 -38.6045 17 -94.8149 18 -94.8148 19 -94.8149 20 -94.8148 21 -94.6364 22 -94.6364 23 -94.6364 24 -94.6364 25 -93.7214 26 -93.7214 27 -93.5619 28 -93.5619 29 -93.0784 30 -93.0784 31 -93.0784 32 -93.0784 33 -74.2292 34 -74.2292 35 -74.2292 36 -74.2292 37 -74.3528 38 -74.3529 39 -74.3528 40 -74.3529 41 -74.3894 42 -74.3894 43 -74.3894 44 -74.3894 45 -74.5133 46 -74.5133 47 -74.5133 48 -74.5133 49 -74.4070 50 -74.4070 51 -74.4070 52 -74.4070 53 -74.3674 54 -74.3675 55 -74.3674 56 -74.3675 57 -74.4542 58 -74.4542 59 -74.4542 60 -74.4542 61 -73.9965 62 -73.9965 63 -73.9965 64 -73.9965 65 -75.5962 66 -75.5962 67 -74.6378 68 -74.6378 69 -74.9600 70 -74.9600 71 -74.9600 72 -74.9600 73 -74.5476 74 -74.5477 75 -74.5476 76 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-0.011227 16.77603 2.68974 9.12259 -0.062713 -0.024206 0.158438 21.49600 2.68974 0.03838 0.062713 -0.024206 -0.158438 11.71539 5.31252 0.08800 0.062713 0.024206 -0.158438 6.99543 5.31252 9.17220 -0.062713 0.024206 0.158438 3.90181 -0.00000 2.43709 0.003041 -0.000000 0.001901 14.80901 -0.00000 6.82310 -0.003041 -0.000000 -0.001901 2.07196 -0.00000 5.44162 -0.018768 -0.000000 -0.000469 16.63886 -0.00000 3.81858 0.018768 -0.000000 0.000469 23.01325 6.26224 1.17536 -0.013937 0.000680 0.000476 15.25878 6.26224 7.98561 0.013937 0.000680 -0.000476 5.47818 1.74002 8.03522 0.013937 -0.000680 -0.000476 13.23265 1.74002 1.22497 -0.013937 -0.000680 0.000476 20.17036 3.76710 8.50212 -0.010709 -0.018616 0.043874 18.10167 3.76710 0.65884 0.010709 -0.018616 -0.043874 8.32107 4.23516 0.70846 0.010709 0.018616 -0.043874 10.38975 4.23516 8.55174 -0.010709 0.018616 0.043874 20.64099 4.20740 3.82919 -0.034551 -0.111062 -0.068464 17.63104 4.20740 5.33178 0.034551 -0.111062 0.068464 7.85044 3.79487 5.38139 0.034551 0.111062 0.068464 10.86038 3.79487 3.87881 -0.034551 0.111062 -0.068464 20.47297 5.08700 6.07637 -0.049652 -0.033712 0.062778 17.79906 5.08700 3.08460 0.049652 -0.033712 -0.062778 8.01845 2.91526 3.13421 0.049652 0.033712 -0.062778 10.69237 2.91526 6.12599 -0.049652 0.033712 0.062778 20.58002 6.61140 4.16953 0.007987 -0.058507 -0.007262 17.69202 6.61140 4.99144 -0.007987 -0.058507 0.007262 7.91141 1.39086 5.04106 -0.007987 0.058507 0.007262 10.79941 1.39086 4.21914 0.007987 0.058507 -0.007262 20.12776 1.36321 8.92169 0.027628 0.049958 0.027667 18.14427 1.36321 0.23928 -0.027628 0.049958 -0.027667 8.36367 6.63906 0.28889 -0.027628 -0.049958 -0.027667 10.34716 6.63906 8.97131 0.027628 -0.049958 0.027667 20.97878 2.94153 1.41497 -0.033354 0.021856 0.081069 17.29325 2.94153 7.74600 0.033354 0.021856 -0.081069 7.51264 5.06073 7.79562 0.033354 -0.021856 -0.081069 11.19818 5.06073 1.46458 -0.033354 -0.021856 0.081069 22.51840 5.38749 4.83176 0.036545 -0.018017 0.003163 15.75363 5.38749 4.32921 -0.036545 -0.018017 -0.003163 5.97303 2.61477 4.37883 -0.036545 0.018017 -0.003163 12.73780 2.61477 4.88137 0.036545 0.018017 0.003163 3.40386 2.64394 0.12976 -0.034863 -0.011347 0.003652 15.30696 2.64394 9.13044 0.034863 -0.011347 -0.003652 25.08756 5.35832 9.08083 0.034863 0.011347 -0.003652 13.18447 5.35832 0.08014 -0.034863 0.011347 0.003652 0.81768 -0.00000 2.26599 -0.054358 -0.000000 0.051281 17.89314 -0.00000 6.99421 0.054358 -0.000000 -0.051281 9.80755 -0.00000 6.62877 -0.103193 -0.000000 -0.006869 8.90327 -0.00000 2.63142 0.103193 -0.000000 0.006869 3.54199 2.76814 6.07565 -0.020755 -0.030023 -0.011578 15.16883 2.76814 3.18455 0.020755 -0.030023 0.011578 24.94944 5.23413 3.13493 0.020755 0.030023 0.011578 13.32259 5.23413 6.02604 -0.020755 0.030023 -0.011578 20.02694 5.79707 1.49244 0.034851 0.003561 -0.046944 18.24509 5.79707 7.66853 -0.034851 0.003561 0.046944 8.46449 2.20519 7.71814 -0.034851 -0.003561 0.046944 10.24634 2.20519 1.54206 0.034851 -0.003561 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10.40936 6.24062 5.74671 0.032380 0.024881 -0.010683 18.98150 1.47444 6.65307 -0.029240 -0.071419 0.037779 19.29053 1.47444 2.50790 0.029240 -0.071419 -0.037779 9.50992 6.52783 2.55751 0.029240 0.071419 -0.037779 9.20090 6.52783 6.70268 -0.029240 0.071419 0.037779 3.68766 1.97550 3.06429 0.010259 -0.022202 -0.009693 15.02317 1.97550 6.19591 -0.010259 -0.022202 0.009693 24.80377 6.02677 6.14629 -0.010259 0.022202 0.009693 13.46826 6.02677 3.01468 0.010259 0.022202 -0.009693 22.27462 3.14023 2.59896 0.020183 0.001897 0.001829 15.99741 3.14023 6.56201 -0.020183 0.001897 -0.001829 6.21681 4.86203 6.61163 -0.020183 -0.001897 -0.001829 12.49401 4.86203 2.64857 0.020183 -0.001897 0.001829 12.98974 -0.00000 7.57890 0.030069 -0.000000 0.005777 5.72108 -0.00000 1.68130 -0.030069 -0.000000 -0.005777 12.03666 -0.00000 8.86379 0.000984 -0.000000 0.088396 6.67417 -0.00000 0.39640 -0.000984 -0.000000 -0.088396 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1929110624 eV energy without entropy= -677.1929110624 energy(sigma->0) = -677.19291106 d Force = 0.4098573E-02[-0.183E-02, 0.100E-01] d Energy = 0.4192290E-02-0.937E-04 d Force =-0.3032146E+01[-0.302E+01,-0.305E+01] d Ewald =-0.5044341E+01 0.201E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.2439006E-02 (-0.2886558E-01) number of electron 559.9999245 magnetization augmentation part 35.0700197 magnetization free energy = -0.677195941310E+03 energy without entropy= -0.677195941310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2577047E-03 (-0.6525629E-03) number of electron 559.9999245 magnetization augmentation part 35.0700197 magnetization free energy = -0.677196199014E+03 energy without entropy= -0.677196199014E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1405 2 -35.1405 3 -34.8802 4 -34.8802 5 -34.6322 6 -34.6322 7 -34.6322 8 -34.6322 9 -38.6759 10 -39.5111 11 -38.6556 12 -38.6556 13 -38.6132 14 -38.6132 15 -38.6132 16 -38.6132 17 -94.8179 18 -94.8178 19 -94.8179 20 -94.8178 21 -94.6402 22 -94.6402 23 -94.6402 24 -94.6402 25 -93.7226 26 -93.7226 27 -93.5661 28 -93.5661 29 -93.0775 30 -93.0775 31 -93.0775 32 -93.0775 33 -74.2350 34 -74.2350 35 -74.2350 36 -74.2350 37 -74.3482 38 -74.3483 39 -74.3482 40 -74.3483 41 -74.3903 42 -74.3903 43 -74.3903 44 -74.3903 45 -74.5218 46 -74.5217 47 -74.5218 48 -74.5217 49 -74.4145 50 -74.4145 51 -74.4145 52 -74.4145 53 -74.3642 54 -74.3643 55 -74.3642 56 -74.3643 57 -74.4663 58 -74.4663 59 -74.4663 60 -74.4663 61 -73.9989 62 -73.9989 63 -73.9989 64 -73.9989 65 -75.6014 66 -75.6014 67 -74.6342 68 -74.6342 69 -74.9643 70 -74.9643 71 -74.9643 72 -74.9643 73 -74.5486 74 -74.5486 75 -74.5486 76 -74.5486 77 -74.8240 78 -74.8239 79 -74.8240 80 -74.8239 81 -74.7783 82 -74.7782 83 -74.7783 84 -74.7782 85 -74.7947 86 -74.7947 87 -38.8139 88 -38.8139 89 -39.1434 90 -39.1434 91 -37.6249 92 -37.6249 93 -38.6958 94 -38.6958 95 -37.9990 96 -37.9991 97 -37.9990 98 -37.9991 99 -38.5498 100 -38.5496 101 -38.5498 102 -38.5496 103 -37.8648 104 -37.8644 105 -37.8648 106 -37.8644 107 -38.2187 108 -38.2185 109 -38.2187 110 -38.2185 111 -38.4706 112 -38.4707 113 -38.4706 114 -38.4707 115 -38.4472 116 -38.4474 117 -38.4472 118 -38.4474 119 -38.2738 120 -38.2740 121 -38.2738 122 -38.2740 123 -37.9620 124 -37.9621 125 -37.9620 126 -37.9621 127 -38.2428 128 -38.2428 129 -38.3741 130 -38.3741 E-fermi : 0.0155 XC(G=0): -8.7421 alpha+bet : -8.0430 Fermi energy: 0.0154627477 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8707 2.00000 2 -27.8707 2.00000 3 -27.6242 2.00000 4 -27.6242 2.00000 5 -27.3754 2.00000 6 -27.3754 2.00000 7 -27.3675 2.00000 8 -27.3674 2.00000 9 -23.3506 2.00000 10 -23.3403 2.00000 11 -23.2861 2.00000 12 -23.2833 2.00000 13 -23.1224 2.00000 14 -23.1133 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-0.065828 -0.008271 3.56784 2.95200 3.16539 -0.019654 0.013993 -0.009679 15.14395 2.95200 6.09476 0.019654 0.013993 0.009679 24.92541 5.05055 6.04443 0.019654 -0.013993 0.009679 13.34931 5.05055 3.11506 -0.019654 -0.013993 -0.009679 12.04529 -0.00000 7.88382 -0.025776 -0.000000 -0.061911 6.66650 -0.00000 1.37633 0.025776 -0.000000 0.061911 1.77891 -0.00000 2.02309 0.087623 -0.000000 0.010796 16.93288 -0.00000 7.23706 -0.087623 -0.000000 -0.010796 0.88875 -0.00000 3.25238 -0.001069 -0.000000 0.032824 17.82304 -0.00000 6.00776 0.001069 -0.000000 -0.032824 10.72799 -0.00000 7.02865 0.090750 -0.000000 0.033817 7.98380 -0.00000 2.23149 -0.090750 -0.000000 -0.033817 9.22822 -0.00000 7.40999 -0.004617 -0.000000 -0.012667 9.48357 -0.00000 1.85016 0.004617 -0.000000 0.012667 4.18121 2.42477 6.77477 -0.010089 -0.007980 0.008424 14.53058 2.42477 2.48538 0.010089 -0.007980 -0.008424 24.31204 5.57778 2.43505 0.010089 0.007980 -0.008424 13.96267 5.57778 6.72444 -0.010089 0.007980 0.008424 3.00411 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-0.027794 9.19989 6.52837 6.70179 -0.020752 0.061088 0.027794 3.68821 1.97538 3.06369 0.003050 0.000035 -0.011073 15.02358 1.97538 6.19645 -0.003050 0.000035 0.011073 24.80504 6.02718 6.14613 -0.003050 -0.000035 0.011073 13.46968 6.02718 3.01337 0.003050 -0.000035 -0.011073 22.27636 3.14108 2.59776 0.012815 -0.001488 -0.005344 15.99835 3.14108 6.56173 -0.012815 -0.001488 0.005344 6.21689 4.86147 6.61206 -0.012815 0.001488 0.005344 12.49490 4.86147 2.64809 0.012815 0.001488 -0.005344 12.99039 -0.00000 7.58005 0.032405 -0.000000 0.007624 5.72140 -0.00000 1.68010 -0.032405 -0.000000 -0.007624 12.03725 -0.00000 8.86523 0.002109 -0.000000 0.075345 6.67454 -0.00000 0.39491 -0.002109 -0.000000 -0.075345 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.1961990143 eV energy without entropy= -677.1961990143 energy(sigma->0) = -677.19619901 d Force = 0.2779741E-02[ 0.235E-02, 0.321E-02] d Energy = 0.3287952E-02-0.508E-03 d Force = 0.5832608E+00[ 0.584E+00, 0.582E+00] d Ewald =-0.1332123E+01 0.192E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003288 1 .order -0.003355 -0.003784 -0.002926 (g-gl).g = 0.422E-01 g.g = 0.415E-01 gl.gl = 0.231E-01 g(Force) = 0.379E-01 g(Stress)= 0.362E-02 ortho =-0.167E-02 gamma = 1.83177 trial = 0.09843 opt step = 0.39372 (harmonic = 0.43408) maximal distance =0.01816630 next E = -677.201256 (d E = -0.00834) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1987567E-02 (-0.2681541E+00) number of electron 559.9999229 magnetization augmentation part 35.0780579 magnetization free energy = -0.677197928877E+03 energy without entropy= -0.677197928877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3101752E-02 (-0.6452271E-02) number of electron 559.9999229 magnetization augmentation part 35.0529304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1060 1.1060 free energy = -0.677201030629E+03 energy without entropy= -0.677201030629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6837865E-03 (-0.2011536E-03) number of electron 559.9999229 magnetization augmentation part 35.0529304 magnetization free energy = -0.677200346843E+03 energy without entropy= -0.677200346843E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1526 2 -35.1526 3 -34.8857 4 -34.8857 5 -34.6406 6 -34.6406 7 -34.6406 8 -34.6406 9 -38.6864 10 -39.5318 11 -38.6765 12 -38.6765 13 -38.6211 14 -38.6211 15 -38.6211 16 -38.6211 17 -94.8313 18 -94.8312 19 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-38.5572 103 -37.8725 104 -37.8722 105 -37.8725 106 -37.8722 107 -38.2073 108 -38.2070 109 -38.2073 110 -38.2070 111 -38.4603 112 -38.4604 113 -38.4603 114 -38.4604 115 -38.4312 116 -38.4314 117 -38.4312 118 -38.4314 119 -38.2597 120 -38.2598 121 -38.2597 122 -38.2598 123 -37.9701 124 -37.9701 125 -37.9701 126 -37.9701 127 -38.2480 128 -38.2480 129 -38.3604 130 -38.3604 E-fermi : 0.0043 XC(G=0): -8.7389 alpha+bet : -8.0367 Fermi energy: 0.0043226364 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8828 2.00000 2 -27.8828 2.00000 3 -27.6297 2.00000 4 -27.6297 2.00000 5 -27.3838 2.00000 6 -27.3837 2.00000 7 -27.3759 2.00000 8 -27.3757 2.00000 9 -23.3482 2.00000 10 -23.3378 2.00000 11 -23.2845 2.00000 12 -23.2816 2.00000 13 -23.1276 2.00000 14 -23.1184 2.00000 15 -23.0687 2.00000 16 -23.0613 2.00000 17 -20.3006 2.00000 18 -20.2888 2.00000 19 -19.6932 2.00000 20 -19.6709 2.00000 21 -19.6404 2.00000 22 -19.6392 2.00000 23 -19.5592 2.00000 24 -19.5515 2.00000 25 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-1.6676 2.00000 226 -1.6323 2.00000 227 -1.6092 2.00000 228 -1.5827 2.00000 229 -1.5574 2.00000 230 -1.5277 2.00000 231 -1.5198 2.00000 232 -1.5133 2.00000 233 -1.4591 2.00000 234 -1.4075 2.00000 235 -1.3757 2.00000 236 -1.3634 2.00000 237 -1.3332 2.00000 238 -1.3177 2.00000 239 -1.2928 2.00000 240 -1.2197 2.00000 241 -1.2169 2.00000 242 -1.2068 2.00000 243 -1.1301 2.00000 244 -1.1298 2.00000 245 -1.1283 2.00000 246 -1.0677 2.00000 247 -1.0612 2.00000 248 -1.0446 2.00000 249 -1.0027 2.00000 250 -0.9869 2.00000 251 -0.9553 2.00000 252 -0.9452 2.00000 253 -0.9153 2.00000 254 -0.8946 2.00000 255 -0.8752 2.00000 256 -0.8693 2.00000 257 -0.8624 2.00000 258 -0.8313 2.00000 259 -0.8227 2.00000 260 -0.8125 2.00000 261 -0.8066 2.00000 262 -0.7750 2.00000 263 -0.7708 2.00000 264 -0.7657 2.00000 265 -0.7421 2.00000 266 -0.7114 2.00000 267 -0.7042 2.00000 268 -0.6884 2.00000 269 -0.6778 2.00000 270 -0.6503 2.00000 271 -0.6228 2.00000 272 -0.6175 2.00000 273 -0.5801 2.00000 274 -0.5742 2.00000 275 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1.97502 6.19810 0.019835 0.064499 0.013708 24.80885 6.02841 6.14564 0.019835 -0.064499 0.013708 13.47392 6.02841 3.00944 -0.019835 -0.064499 -0.013708 22.28160 3.14362 2.59417 -0.019818 -0.010186 -0.028833 16.00117 3.14362 6.56090 0.019818 -0.010186 0.028833 6.21713 4.85980 6.61336 0.019818 0.010186 0.028833 12.49757 4.85980 2.64663 -0.019818 0.010186 -0.028833 12.99232 -0.00000 7.58352 0.045936 0.000000 0.010269 5.72238 -0.00000 1.67648 -0.045936 -0.000000 -0.010269 12.03903 -0.00000 8.86955 0.005988 0.000000 0.037111 6.67566 -0.00000 0.39044 -0.005988 -0.000000 -0.037111 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2003468428 eV energy without entropy= -677.2003468428 energy(sigma->0) = -677.20034684 d Force = 0.3323843E-02[-0.407E-03, 0.705E-02] d Energy = 0.4147828E-02-0.824E-03 d Force = 0.1761294E+01[ 0.177E+01, 0.175E+01] d Ewald =-0.3983383E+01 0.574E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1888295E-02 (-0.1550300E-01) number of electron 559.9999223 magnetization augmentation part 35.0551641 magnetization free energy = -0.677202918924E+03 energy without entropy= -0.677202918924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1742297E-03 (-0.4656658E-03) number of electron 559.9999223 magnetization augmentation part 35.0551641 magnetization free energy = -0.677203093153E+03 energy without entropy= -0.677203093153E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1574 2 -35.1574 3 -34.8854 4 -34.8854 5 -34.6425 6 -34.6425 7 -34.6425 8 -34.6425 9 -38.6937 10 -39.5373 11 -38.6828 12 -38.6828 13 -38.6221 14 -38.6220 15 -38.6221 16 -38.6220 17 -94.8343 18 -94.8342 19 -94.8343 20 -94.8342 21 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329 8.7564 0.00000 330 8.8010 0.00000 331 8.8269 0.00000 332 8.8595 0.00000 333 8.8614 0.00000 334 8.8639 0.00000 335 8.9471 0.00000 336 8.9491 0.00000 337 8.9647 0.00000 338 9.0008 0.00000 339 9.0129 0.00000 340 9.0166 0.00000 341 9.0598 0.00000 342 9.0659 0.00000 343 9.0943 0.00000 344 9.1448 0.00000 345 9.2170 0.00000 346 9.2345 0.00000 347 9.2575 0.00000 348 9.2665 0.00000 349 9.3156 0.00000 350 9.3451 0.00000 351 9.3681 0.00000 352 9.4251 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -27.8876 2.00000 2 -27.8876 2.00000 3 -27.6295 2.00000 4 -27.6295 2.00000 5 -27.3855 2.00000 6 -27.3855 2.00000 7 -27.3776 2.00000 8 -27.3776 2.00000 9 -23.3480 2.00000 10 -23.3394 2.00000 11 -23.2859 2.00000 12 -23.2809 2.00000 13 -23.1259 2.00000 14 -23.1156 2.00000 15 -23.0659 2.00000 16 -23.0597 2.00000 17 -20.2931 2.00000 18 -20.2811 2.00000 19 -19.6844 2.00000 20 -19.6630 2.00000 21 -19.6447 2.00000 22 -19.6421 2.00000 23 -19.5582 2.00000 24 -19.5549 2.00000 25 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-0.048181 -0.015901 22.28447 3.14392 2.59304 -0.003923 -0.015492 -0.022497 16.00323 3.14392 6.56101 0.003923 -0.015492 0.022497 6.21780 4.85940 6.61403 0.003923 0.015492 0.022497 12.49903 4.85940 2.64606 -0.003923 0.015492 -0.022497 12.99411 -0.00000 7.58439 0.022866 0.000000 0.015603 5.72272 -0.00000 1.67569 -0.022866 0.000000 -0.015603 12.04039 -0.00000 8.87086 0.003870 0.000000 0.007115 6.67644 -0.00000 0.38922 -0.003870 0.000000 -0.007115 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2030931535 eV energy without entropy= -677.2030931535 energy(sigma->0) = -677.20309315 d Force = 0.2579325E-02[ 0.191E-02, 0.325E-02] d Energy = 0.2746311E-02-0.167E-03 d Force = 0.9863734E+00[ 0.984E+00, 0.989E+00] d Ewald =-0.7123075E+00 0.170E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002746 1 .order -0.002842 -0.003605 -0.002079 (g-gl).g = 0.148E-01 g.g = 0.224E-01 gl.gl = 0.415E-01 g(Force) = 0.211E-01 g(Stress)= 0.131E-02 ortho = 0.129E-02 gamma = 0.35733 trial = 0.15749 opt step = 0.37208 (harmonic = 0.37208) maximal distance =0.00706093 next E = -677.204606 (d E = -0.00426) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1180163E-02 (-0.2936152E-01) number of electron 559.9999215 magnetization augmentation part 35.0527381 magnetization free energy = -0.677204099087E+03 energy without entropy= -0.677204099087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2221697E-03 (-0.8500155E-03) number of electron 559.9999215 magnetization augmentation part 35.0527381 magnetization free energy = -0.677204321257E+03 energy without entropy= -0.677204321257E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1638 2 -35.1638 3 -34.8906 4 -34.8906 5 -34.6479 6 -34.6479 7 -34.6479 8 -34.6479 9 -38.7054 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0.015054 0.022842 0.017866 24.81610 6.02733 6.14539 0.015054 -0.022842 0.017866 13.47831 6.02733 3.00724 -0.015054 -0.022842 -0.017866 22.28837 3.14434 2.59149 0.020398 -0.024090 -0.011266 16.00604 3.14434 6.56114 -0.020398 -0.024090 0.011266 6.21870 4.85885 6.61493 -0.020398 0.024090 0.011266 12.50103 4.85885 2.64528 0.020398 0.024090 -0.011266 12.99656 -0.00000 7.58558 -0.007177 0.000000 0.021228 5.72318 -0.00000 1.67463 0.007177 -0.000000 -0.021228 12.04224 -0.00000 8.87265 0.001047 -0.000000 -0.033319 6.67750 -0.00000 0.38756 -0.001047 0.000000 0.033319 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2043212567 eV energy without entropy= -677.2043212567 energy(sigma->0) = -677.20432126 d Force = 0.1323079E-02[ 0.441E-04, 0.260E-02] d Energy = 0.1228103E-02 0.950E-04 d Force = 0.1336337E+01[ 0.133E+01, 0.134E+01] d Ewald =-0.9790861E+00 0.232E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.1997926E-02 (-0.1297641E-01) number of electron 559.9999212 magnetization augmentation part 35.0459001 magnetization free energy = -0.677206097013E+03 energy without entropy= -0.677206097013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.6557578E-04 (-0.3293754E-03) number of electron 559.9999212 magnetization augmentation part 35.0459001 magnetization free energy = -0.677206162589E+03 energy without entropy= -0.677206162589E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1637 2 -35.1637 3 -34.8899 4 -34.8899 5 -34.6481 6 -34.6481 7 -34.6481 8 -34.6481 9 -38.7114 10 -39.5447 11 -38.6795 12 -38.6795 13 -38.6278 14 -38.6278 15 -38.6278 16 -38.6278 17 -94.8410 18 -94.8409 19 -94.8410 20 -94.8409 21 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-0.005081 -0.017788 22.29132 3.14427 2.59078 0.029802 -0.023426 -0.004994 16.00789 3.14427 6.56129 -0.029802 -0.023426 0.004994 6.21926 4.85873 6.61534 -0.029802 0.023426 0.004994 12.50270 4.85873 2.64483 0.029802 0.023426 -0.004994 12.99828 -0.00000 7.58629 -0.019736 -0.000000 0.022648 5.72369 -0.00000 1.67388 0.019736 -0.000000 -0.022648 12.04371 -0.00000 8.87308 -0.000908 -0.000000 -0.032745 6.67826 -0.00000 0.38709 0.000908 -0.000000 0.032745 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2061625889 eV energy without entropy= -677.2061625889 energy(sigma->0) = -677.20616259 d Force = 0.2143408E-02[ 0.177E-02, 0.252E-02] d Energy = 0.1841332E-02 0.302E-03 d Force =-0.8956209E+00[-0.897E+00,-0.895E+00] d Ewald =-0.1836303E+01 0.941E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001841 1 .order -0.002101 -0.002542 -0.001660 (g-gl).g = 0.125E-01 g.g = 0.127E-01 gl.gl = 0.224E-01 g(Force) = 0.125E-01 g(Stress)= 0.212E-03 ortho = 0.285E-04 gamma = 0.55882 trial = 0.20040 opt step = 0.57740 (harmonic = 0.57740) maximal distance =0.00738713 next E = -677.207983 (d E = -0.00366) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1242373E-02 (-0.4646753E-01) number of electron 559.9999209 magnetization augmentation part 35.0508046 magnetization free energy = -0.677207339387E+03 energy without entropy= -0.677207339387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3171409E-03 (-0.1175833E-02) number of electron 559.9999209 magnetization augmentation part 35.0428461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1618 1.1618 free energy = -0.677207656527E+03 energy without entropy= -0.677207656527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2145119E-03 (-0.6169981E-04) number of electron 559.9999209 magnetization augmentation part 35.0428461 magnetization free energy = -0.677207442016E+03 energy without entropy= -0.677207442016E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1632 2 -35.1632 3 -34.8903 4 -34.8903 5 -34.6517 6 -34.6517 7 -34.6517 8 -34.6517 9 -38.7049 10 -39.5464 11 -38.6778 12 -38.6778 13 -38.6374 14 -38.6374 15 -38.6374 16 -38.6374 17 -94.8371 18 -94.8370 19 -94.8371 20 -94.8370 21 -94.6490 22 -94.6490 23 -94.6490 24 -94.6490 25 -93.7291 26 -93.7291 27 -93.5766 28 -93.5766 29 -93.0781 30 -93.0781 31 -93.0781 32 -93.0781 33 -74.2544 34 -74.2544 35 -74.2544 36 -74.2544 37 -74.3557 38 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-0.049789 0.022344 -0.008361 12.50582 4.85850 2.64399 0.049789 0.022344 0.008361 13.00150 -0.00000 7.58762 -0.041866 -0.000000 0.025161 5.72464 -0.00000 1.67247 0.041866 -0.000000 -0.025161 12.04647 -0.00000 8.87387 -0.004486 -0.000000 -0.027948 6.67967 -0.00000 0.38621 0.004486 -0.000000 0.027948 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2074420156 eV energy without entropy= -677.2074420156 energy(sigma->0) = -677.20744202 d Force = 0.1927330E-02[ 0.530E-03, 0.333E-02] d Energy = 0.1279427E-02 0.648E-03 d Force =-0.1690408E+01[-0.169E+01,-0.169E+01] d Ewald =-0.3459127E+01 0.177E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.1682712E-02 (-0.1465349E-01) number of electron 559.9999213 magnetization augmentation part 35.0450398 magnetization free energy = -0.677209339240E+03 energy without entropy= -0.677209339240E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2333579E-03 (-0.3842260E-03) number of electron 559.9999213 magnetization augmentation part 35.0450398 magnetization free energy = -0.677209572598E+03 energy without entropy= -0.677209572598E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1601 2 -35.1601 3 -34.8878 4 -34.8878 5 -34.6512 6 -34.6512 7 -34.6512 8 -34.6512 9 -38.6979 10 -39.5458 11 -38.6778 12 -38.6778 13 -38.6383 14 -38.6383 15 -38.6383 16 -38.6383 17 -94.8337 18 -94.8336 19 -94.8337 20 -94.8336 21 -94.6490 22 -94.6491 23 -94.6490 24 -94.6491 25 -93.7273 26 -93.7273 27 -93.5758 28 -93.5758 29 -93.0757 30 -93.0757 31 -93.0757 32 -93.0757 33 -74.2545 34 -74.2545 35 -74.2545 36 -74.2545 37 -74.3403 38 -74.3404 39 -74.3403 40 -74.3404 41 -74.4023 42 -74.4023 43 -74.4023 44 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----------------------------------------------------------------------------------------------- -.475E-10 0.219E-10 0.585E-10 -.227E-12 -.764E-12 0.199E-12 -.160E-13 -.122E-13 -.888E-14 -.473E-10 -.453E-10 -.413E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.22690 -0.00000 3.89649 0.003519 -0.000000 0.007041 5.49914 -0.00000 5.36321 -0.003519 -0.000000 -0.007041 2.90712 -0.00000 8.55807 0.006641 -0.000000 -0.000754 15.81892 -0.00000 0.70163 -0.006641 -0.000000 0.000754 22.64824 4.95382 7.81330 0.002168 -0.000818 0.001636 15.65995 4.95382 1.33702 -0.002168 -0.000818 -0.001636 5.86888 3.04855 1.39171 -0.002168 0.000818 -0.001636 12.85717 3.04855 7.86799 0.002168 0.000818 0.001636 9.36302 -0.00000 4.62985 0.000000 -0.000000 0.000000 0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.46748 4.00118 4.65720 0.000000 -0.000000 0.000000 14.25856 4.00118 4.60251 0.000000 -0.000000 0.000000 19.36670 3.98738 2.22529 0.008255 0.009099 -0.004035 18.94149 3.98738 6.92503 -0.008255 0.009099 0.004035 9.15042 4.01499 6.97972 -0.008255 -0.009099 0.004035 9.57562 4.01499 2.27998 0.008255 -0.009099 -0.004035 21.05733 5.29708 4.72172 0.034858 0.054586 -0.014821 17.25087 5.29708 4.42860 -0.034858 0.054586 0.014821 7.45979 2.70528 4.48330 -0.034858 -0.054586 0.014821 11.26625 2.70528 4.77641 0.034858 -0.054586 -0.014821 16.78870 2.69052 9.12391 0.000360 -0.019252 0.035404 21.51949 2.69052 0.02641 -0.000360 -0.019252 -0.035404 11.72842 5.31184 0.08110 -0.000360 0.019252 -0.035404 6.99762 5.31184 9.17860 0.000360 0.019252 0.035404 3.90196 -0.00000 2.42686 0.006928 -0.000000 0.010042 14.82408 -0.00000 6.83285 -0.006928 -0.000000 -0.010042 2.06360 -0.00000 5.43697 -0.017294 -0.000000 -0.003098 16.66244 -0.00000 3.82274 0.017294 -0.000000 0.003098 23.03928 6.26265 1.16707 0.004853 -0.005743 0.004948 15.26891 6.26265 7.98325 -0.004853 -0.005743 -0.004948 5.47783 1.73972 8.03795 -0.004853 0.005743 -0.004948 13.24821 1.73972 1.22176 0.004853 0.005743 0.004948 20.18404 3.76848 8.50266 0.013277 -0.001355 0.018590 18.12415 3.76848 0.64766 -0.013277 -0.001355 -0.018590 8.33307 4.23389 0.70235 -0.013277 0.001355 -0.018590 10.39297 4.23389 8.55735 0.013277 0.001355 0.018590 20.66535 4.20537 3.82271 -0.007953 -0.041201 -0.043640 17.64284 4.20537 5.32761 0.007953 -0.041201 0.043640 7.85177 3.79700 5.38230 0.007953 0.041201 0.043640 10.87427 3.79700 3.87740 -0.007953 0.041201 -0.043640 20.48984 5.08715 6.06765 -0.002082 0.002579 0.038689 17.81836 5.08715 3.08267 0.002082 0.002579 -0.038689 8.02728 2.91521 3.13736 0.002082 -0.002579 -0.038689 10.69876 2.91521 6.12234 -0.002082 -0.002579 0.038689 20.60104 6.60978 4.15703 0.016177 -0.013362 0.008289 17.70716 6.60978 4.99329 -0.016177 -0.013362 -0.008289 7.91608 1.39258 5.04798 -0.016177 0.013362 -0.008289 10.80996 1.39258 4.21173 0.016177 0.013362 0.008289 20.14500 1.36416 8.92205 0.002092 0.012932 0.012567 18.16320 1.36416 0.22827 -0.002092 0.012932 -0.012567 8.37212 6.63821 0.28296 -0.002092 -0.012932 -0.012567 10.35392 6.63821 8.97674 0.002092 -0.012932 0.012567 21.00127 2.94288 1.40507 0.003451 0.017403 0.018815 17.30692 2.94288 7.74524 -0.003451 0.017403 -0.018815 7.51585 5.05948 7.79994 -0.003451 -0.017403 -0.018815 11.21019 5.05948 1.45977 0.003451 -0.017403 0.018815 22.54192 5.38850 4.82732 -0.017147 0.003962 0.012893 15.76627 5.38850 4.32300 0.017147 0.003962 -0.012893 5.97519 2.61386 4.37770 0.017147 -0.003962 -0.012893 12.75085 2.61386 4.88201 -0.017147 -0.003962 0.012893 3.40604 2.64302 0.12641 -0.028950 0.016972 -0.004213 15.32001 2.64302 9.13329 0.028950 0.016972 0.004213 25.11108 5.35935 9.07860 0.028950 -0.016972 0.004213 13.19711 5.35935 0.07172 -0.028950 -0.016972 -0.004213 0.81495 -0.00000 2.27947 0.036372 -0.000000 0.043874 17.91109 -0.00000 6.98023 -0.036372 -0.000000 -0.043874 9.81677 -0.00000 6.62347 0.038672 -0.000000 0.034403 8.90927 -0.00000 2.63623 -0.038672 -0.000000 -0.034403 3.54048 2.76422 6.07371 0.004624 0.006861 -0.002161 15.18556 2.76422 3.18600 -0.004624 0.006861 0.002161 24.97664 5.23814 3.13131 -0.004624 -0.006861 0.002161 13.33156 5.23814 6.01901 0.004624 -0.006861 -0.002161 20.05360 5.80391 1.48790 0.001510 -0.013783 -0.012255 18.25459 5.80391 7.66242 -0.001510 -0.013783 0.012255 8.46351 2.19846 7.71711 -0.001510 0.013783 0.012255 10.26253 2.19846 1.54259 0.001510 0.013783 -0.012255 19.41192 2.17110 6.09631 -0.012799 0.025443 0.012426 18.89627 2.17110 3.05401 0.012799 0.025443 -0.012426 9.10520 5.83126 3.10870 0.012799 -0.025443 -0.012426 9.62085 5.83126 6.15100 -0.012799 -0.025443 0.012426 3.57126 2.95341 3.16275 -0.020264 0.038422 -0.004563 15.15478 2.95341 6.09695 0.020264 0.038422 0.004563 24.94585 5.04896 6.04226 0.020264 -0.038422 0.004563 13.36234 5.04896 3.10806 -0.020264 -0.038422 -0.004563 12.05402 -0.00000 7.89012 0.029705 -0.000000 -0.002118 6.67202 -0.00000 1.36958 -0.029705 -0.000000 0.002118 1.77786 -0.00000 2.02930 -0.000592 -0.000000 0.039989 16.94818 -0.00000 7.23040 0.000592 -0.000000 -0.039989 0.89228 -0.00000 3.26511 0.008260 -0.000000 -0.007942 17.83376 -0.00000 5.99459 -0.008260 -0.000000 0.007942 10.73758 -0.00000 7.02969 -0.035619 -0.000000 -0.003049 7.98846 -0.00000 2.23001 0.035619 -0.000000 0.003049 9.23036 -0.00000 7.40100 0.027211 -0.000000 -0.031297 9.49568 -0.00000 1.85870 -0.027211 -0.000000 0.031297 4.17760 2.42195 6.77589 -0.012429 -0.012057 0.000083 14.54844 2.42195 2.48381 0.012429 -0.012057 -0.000083 24.33952 5.58041 2.42912 0.012429 0.012057 -0.000083 13.96867 5.58041 6.72120 -0.012429 0.012057 0.000083 3.00299 1.98781 5.78791 -0.006136 0.010417 -0.011886 15.72305 1.98781 3.47179 0.006136 0.010417 0.011886 25.51413 6.01456 3.41710 0.006136 -0.010417 0.011886 12.79407 6.01456 5.73322 -0.006136 -0.010417 -0.011886 20.98095 5.79007 1.14024 0.000897 0.001092 -0.012856 17.32724 5.79007 8.01007 -0.000897 0.001092 0.012856 7.53616 2.21230 8.06477 -0.000897 -0.001092 0.012856 11.18988 2.21230 1.19494 0.000897 -0.001092 -0.012856 20.14446 6.27686 2.34807 0.043725 0.027222 0.012581 18.16373 6.27686 6.80225 -0.043725 0.027222 -0.012581 8.37265 1.72550 6.85694 -0.043725 -0.027222 -0.012581 10.35339 1.72550 2.40276 0.043725 -0.027222 0.012581 20.20311 1.76490 5.68802 0.004330 -0.010707 0.005747 18.10508 1.76490 3.46230 -0.004330 -0.010707 -0.005747 8.31400 6.23747 3.51699 -0.004330 0.010707 -0.005747 10.41204 6.23747 5.74271 0.004330 0.010707 0.005747 18.99032 1.47142 6.64052 -0.002807 -0.021973 0.002199 19.31788 1.47142 2.50980 0.002807 -0.021973 -0.002199 9.52680 6.53095 2.56449 0.002807 0.021973 -0.002199 9.19924 6.53095 6.69521 -0.002807 0.021973 0.002199 3.69183 1.97731 3.05878 0.000089 -0.009305 -0.013007 15.03421 1.97731 6.20093 -0.000089 -0.009305 0.013007 24.82529 6.02506 6.14623 -0.000089 0.009305 0.013007 13.48290 6.02506 3.00408 0.000089 0.009305 -0.013007 22.29743 3.14385 2.58891 0.021431 -0.009493 -0.003254 16.01076 3.14385 6.56141 -0.021431 -0.009493 0.003254 6.21968 4.85852 6.61611 -0.021431 0.009493 0.003254 12.50636 4.85852 2.64360 0.021431 0.009493 -0.003254 13.00122 -0.00000 7.58825 -0.022996 -0.000000 0.018437 5.72482 -0.00000 1.67146 0.022996 -0.000000 -0.018437 12.04643 -0.00000 8.87365 -0.004828 -0.000000 -0.010867 6.67961 -0.00000 0.38605 0.004828 -0.000000 0.010867 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.2095725976 eV energy without entropy= -677.2095725976 energy(sigma->0) = -677.20957260 d Force = 0.2148318E-02[ 0.147E-02, 0.283E-02] d Energy = 0.2130582E-02 0.177E-04 d Force =-0.1700234E+01[-0.170E+01,-0.170E+01] d Ewald =-0.1365906E+01-0.334E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002131 1 .order -0.002153 -0.002836 -0.001470 (g-gl).g = 0.131E-01 g.g = 0.147E-01 gl.gl = 0.127E-01 g(Force) = 0.133E-01 g(Stress)= 0.146E-02 ortho = 0.167E-04 gamma = 1.03135 trial = 0.19215 opt step = 0.39897 (harmonic = 0.39897) maximal distance =0.00616439 next E = -677.210386 (d E = -0.00294) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 19.1 % volume of typ 2: 5.7 % volume of typ 3: 2.4 % volume of typ 4: 2.2 % volume of typ 5: 6.0 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.046 6.044 0.260 8.350 2 2.046 6.044 0.260 8.350 3 2.063 6.079 0.307 8.448 4 2.063 6.079 0.307 8.448 5 2.052 6.065 0.289 8.406 6 2.052 6.065 0.289 8.406 7 2.052 6.065 0.289 8.406 8 2.052 6.065 0.289 8.406 9 0.265 0.420 0.290 0.975 10 0.252 0.380 0.257 0.889 11 0.268 0.417 0.278 0.964 12 0.268 0.417 0.278 0.964 13 0.260 0.401 0.269 0.930 14 0.260 0.401 0.269 0.930 15 0.260 0.401 0.269 0.930 16 0.260 0.401 0.269 0.930 17 1.049 1.914 0.841 3.804 18 1.049 1.914 0.841 3.804 19 1.049 1.914 0.841 3.804 20 1.049 1.914 0.841 3.804 21 1.049 1.909 0.835 3.792 22 1.049 1.909 0.835 3.792 23 1.049 1.909 0.835 3.792 24 1.049 1.909 0.835 3.792 25 1.319 2.863 0.004 4.186 26 1.319 2.863 0.004 4.186 27 1.319 2.847 0.002 4.168 28 1.319 2.847 0.002 4.168 29 1.318 2.866 0.003 4.188 30 1.318 2.866 0.003 4.187 31 1.318 2.866 0.003 4.188 32 1.318 2.866 0.003 4.187 33 1.262 2.939 0.015 4.215 34 1.261 2.939 0.015 4.215 35 1.262 2.939 0.015 4.215 36 1.261 2.939 0.015 4.215 37 1.265 2.934 0.017 4.217 38 1.265 2.934 0.017 4.217 39 1.265 2.934 0.017 4.217 40 1.265 2.934 0.017 4.217 41 1.263 2.933 0.016 4.212 42 1.263 2.933 0.016 4.212 43 1.263 2.933 0.016 4.212 44 1.263 2.933 0.016 4.212 45 1.259 2.934 0.014 4.208 46 1.259 2.934 0.014 4.208 47 1.259 2.934 0.014 4.208 48 1.259 2.934 0.014 4.208 49 1.256 2.940 0.014 4.210 50 1.256 2.940 0.014 4.210 51 1.256 2.940 0.014 4.210 52 1.256 2.940 0.014 4.210 53 1.261 2.929 0.015 4.204 54 1.261 2.929 0.015 4.204 55 1.261 2.929 0.015 4.204 56 1.261 2.929 0.015 4.204 57 1.261 2.932 0.015 4.208 58 1.261 2.932 0.015 4.208 59 1.261 2.932 0.015 4.208 60 1.261 2.932 0.015 4.208 61 1.271 2.904 0.018 4.193 62 1.271 2.904 0.018 4.193 63 1.271 2.904 0.018 4.193 64 1.271 2.904 0.018 4.193 65 1.240 2.964 0.013 4.216 66 1.240 2.964 0.013 4.216 67 1.233 2.999 0.012 4.243 68 1.233 2.999 0.012 4.243 69 1.240 2.974 0.012 4.225 70 1.240 2.974 0.012 4.225 71 1.240 2.974 0.012 4.225 72 1.240 2.974 0.012 4.225 73 1.245 2.969 0.014 4.227 74 1.245 2.969 0.014 4.227 75 1.245 2.969 0.014 4.227 76 1.245 2.969 0.014 4.227 77 1.236 2.990 0.013 4.239 78 1.236 2.990 0.013 4.239 79 1.236 2.990 0.013 4.239 80 1.236 2.990 0.013 4.239 81 1.234 2.995 0.012 4.240 82 1.234 2.995 0.012 4.240 83 1.234 2.995 0.012 4.240 84 1.234 2.995 0.012 4.240 85 1.240 2.970 0.012 4.222 86 1.240 2.970 0.012 4.222 87 0.145 0.006 0.000 0.151 88 0.145 0.006 0.000 0.151 89 0.147 0.006 0.000 0.153 90 0.147 0.006 0.000 0.153 91 0.138 0.006 0.000 0.145 92 0.138 0.006 0.000 0.145 93 0.154 0.006 0.000 0.160 94 0.154 0.006 0.000 0.160 95 0.141 0.006 0.000 0.147 96 0.141 0.006 0.000 0.147 97 0.141 0.006 0.000 0.147 98 0.141 0.006 0.000 0.147 99 0.148 0.006 0.000 0.154 100 0.148 0.006 0.000 0.154 101 0.148 0.006 0.000 0.154 102 0.148 0.006 0.000 0.154 103 0.147 0.006 0.000 0.153 104 0.147 0.006 0.000 0.153 105 0.147 0.006 0.000 0.153 106 0.147 0.006 0.000 0.153 107 0.150 0.006 0.000 0.156 108 0.150 0.006 0.000 0.156 109 0.150 0.006 0.000 0.156 110 0.150 0.006 0.000 0.156 111 0.150 0.006 0.000 0.156 112 0.150 0.006 0.000 0.156 113 0.150 0.006 0.000 0.156 114 0.150 0.006 0.000 0.156 115 0.150 0.006 0.000 0.156 116 0.150 0.006 0.000 0.156 117 0.150 0.006 0.000 0.156 118 0.150 0.006 0.000 0.156 119 0.147 0.006 0.000 0.153 120 0.147 0.006 0.000 0.153 121 0.147 0.006 0.000 0.153 122 0.147 0.006 0.000 0.153 123 0.143 0.006 0.000 0.149 124 0.143 0.006 0.000 0.149 125 0.143 0.006 0.000 0.149 126 0.143 0.006 0.000 0.149 127 0.146 0.006 0.000 0.152 128 0.146 0.006 0.000 0.152 129 0.148 0.006 0.000 0.154 130 0.148 0.006 0.000 0.154 -------------------------------------------------- tot 111.55 249.53 11.97 373.06 total amount of memory used by VASP MPI-rank0 243025. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 159717. kBytes fftplans : 3754. kBytes grid : 18493. kBytes one-center: 1054. kBytes wavefun : 30007. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 41467.434 User time (sec): 41429.179 System time (sec): 38.253 Elapsed time (sec): 41578.408 Maximum memory used (kb): 304040. Average memory used (kb): N/A Minor page faults: 2805432 Major page faults: 0 Voluntary context switches: 24124