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 2023.03.11 16:07:31 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_450_noD2_0.08_e3 PREC = Normal ENCUT = 450 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= 0.0026 (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= 0.0033 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0057 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0389 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0045 (will be added to EATOM!!) POSCAR: kainite_222_450_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 = 378000 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 11885 dimension x,y,z NGX = 108 NGY = 70 NGZ = 50 dimension x,y,z NGXF= 216 NGYF= 140 NGZF= 100 support grid NGXF= 216 NGYF= 140 NGZF= 100 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 9.13, 9.14, 8.76 a.u. NGXF,Y,Z is equivalent to a cutoff of 18.25, 18.27, 17.52 a.u. SYSTEM = kainite_222_450_noD2_0.08_e3 POSCAR = kainite_222_450_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 = 450.0 eV 33.07 Ry 5.75 a.u. 34.03 22.03 16.42*2*pi/ulx,y,z ENINI = 450.0 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 : 450.00 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: 32623 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 32620 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 32668 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 32534 k-point 5 : 0.5000 0.0000 0.5000 plane waves: 32626 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 32638 maximum and minimum number of plane-waves per node : 32668 32534 maximum number of plane-waves: 32668 maximum index in each direction: IXMAX= 34 IYMAX= 22 IZMAX= 16 IXMIN= -34 IYMIN= -22 IZMIN= -16 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 90 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 285804. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 190281. kBytes fftplans : 4914. kBytes grid : 24006. kBytes one-center: 1054. kBytes wavefun : 35549. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 69 NGY = 45 NGZ = 33 (NGX =216 NGY =140 NGZ =100) gives a total of 102465 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 443 (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 : 4352 total energy-change (2. order) : 0.3827066E+04 (-0.2658030E+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 = -13033.94705624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90892578 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02526036 eigenvalues EBANDS = -1310.39070849 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3827.06556097 eV energy without entropy = 3827.09082133 energy(sigma->0) = 3827.07819115 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4253723E+04 (-0.4167169E+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 = -13033.94705624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90892578 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5564.13943785 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.65790802 eV energy without entropy = -426.65790802 energy(sigma->0) = -426.65790802 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) :-0.3176704E+03 (-0.3164102E+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 = -13033.94705624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90892578 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5881.80982714 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -744.32829732 eV energy without entropy = -744.32829732 energy(sigma->0) = -744.32829732 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6016 total energy-change (2. order) :-0.6567970E+01 (-0.6552705E+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 = -13033.94705624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90892578 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5888.37779675 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -750.89626693 eV energy without entropy = -750.89626693 energy(sigma->0) = -750.89626693 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6752 total energy-change (2. order) :-0.3725543E+00 (-0.3724501E+00) number of electron 560.0000014 magnetization augmentation part 42.6325974 magnetization Broyden mixing: rms(total) = 0.13275E+02 rms(broyden)= 0.13273E+02 rms(prec ) = 0.13775E+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 = -13033.94705624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90892578 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5888.75035105 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.26882122 eV energy without entropy = -751.26882122 energy(sigma->0) = -751.26882122 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.7773615E+02 (-0.3218692E+02) number of electron 560.0000010 magnetization augmentation part 35.4267518 magnetization Broyden mixing: rms(total) = 0.76526E+01 rms(broyden)= 0.76521E+01 rms(prec ) = 0.76974E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7297 1.7297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13879.93404224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1844.95489139 PAW double counting = 42062.99639862 -41703.29697140 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5001.41780888 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.53266803 eV energy without entropy = -673.53266803 energy(sigma->0) = -673.53266803 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1757730E+00 (-0.2173568E+01) number of electron 560.0000012 magnetization augmentation part 35.0124698 magnetization Broyden mixing: rms(total) = 0.12504E+01 rms(broyden)= 0.12503E+01 rms(prec ) = 0.13041E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4115 1.1430 1.6800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14055.47423509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1857.59638662 PAW double counting = 62100.95181601 -61743.99660029 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4835.95067279 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.70844106 eV energy without entropy = -673.70844106 energy(sigma->0) = -673.70844106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.1554339E+00 (-0.1307177E+00) number of electron 560.0000012 magnetization augmentation part 35.2758234 magnetization Broyden mixing: rms(total) = 0.39990E+00 rms(broyden)= 0.39989E+00 rms(prec ) = 0.44477E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5436 1.0749 2.0584 1.4977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14065.39738629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1858.33578604 PAW double counting = 65177.64818302 -64821.51434731 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4825.79010707 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.55300714 eV energy without entropy = -673.55300714 energy(sigma->0) = -673.55300714 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1297911E-02 (-0.2407331E-01) number of electron 560.0000012 magnetization augmentation part 35.2230648 magnetization Broyden mixing: rms(total) = 0.10640E+00 rms(broyden)= 0.10639E+00 rms(prec ) = 0.12960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5557 2.3770 1.6499 1.0980 1.0980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14107.68913495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.27892702 PAW double counting = 66725.38452716 -66370.34647888 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4785.34700988 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.55430505 eV energy without entropy = -673.55430505 energy(sigma->0) = -673.55430505 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) :-0.7408768E-02 (-0.5737218E-02) number of electron 560.0000012 magnetization augmentation part 35.1958879 magnetization Broyden mixing: rms(total) = 0.53715E-01 rms(broyden)= 0.53709E-01 rms(prec ) = 0.64464E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5255 2.2939 2.0372 1.2009 1.2009 0.8946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14119.09468293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.01155962 PAW double counting = 67042.82826192 -66687.86982455 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4774.60189234 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.56171382 eV energy without entropy = -673.56171382 energy(sigma->0) = -673.56171382 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2523658E-02 (-0.1188876E-02) number of electron 560.0000011 magnetization augmentation part 35.2052488 magnetization Broyden mixing: rms(total) = 0.25283E-01 rms(broyden)= 0.25280E-01 rms(prec ) = 0.33465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5682 2.5536 2.2387 1.4340 1.0478 1.0675 1.0675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14121.31069782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.08324673 PAW double counting = 66985.09594309 -66630.00300832 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4772.59458562 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.56423747 eV energy without entropy = -673.56423747 energy(sigma->0) = -673.56423747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.1995763E-03 (-0.4078174E-03) number of electron 560.0000011 magnetization augmentation part 35.2052488 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14124.65214194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.23645918 PAW double counting = 66974.62919681 -66619.49181495 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4769.45100062 atomic energy EATOM = 35772.29055069 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -673.56443705 eV energy without entropy = -673.56443705 energy(sigma->0) = -673.56443705 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -34.9262 4 -34.9262 5 -34.8709 6 -34.8709 7 -34.8709 8 -34.8709 9 -39.3406 10 -39.2651 11 -38.7703 12 -38.7703 13 -38.6802 14 -38.6802 15 -38.6802 16 -38.6802 17 -94.8029 18 -94.8029 19 -94.8029 20 -94.8029 21 -94.5655 22 -94.5655 23 -94.5655 24 -94.5655 25 -93.8982 26 -93.8982 27 -93.6409 28 -93.6409 29 -93.2113 30 -93.2113 31 -93.2113 32 -93.2113 33 -74.0684 34 -74.0684 35 -74.0684 36 -74.0684 37 -74.2082 38 -74.2082 39 -74.2082 40 -74.2082 41 -74.3664 42 -74.3664 43 -74.3664 44 -74.3664 45 -74.5081 46 -74.5081 47 -74.5081 48 -74.5081 49 -74.3398 50 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-------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.9103242E+00 (-0.4724189E+02) number of electron 559.9999759 magnetization augmentation part 35.7227612 magnetization free energy = -0.672653913298E+03 energy without entropy= -0.672653913298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.7263144E-01 (-0.1491171E+01) number of electron 559.9999763 magnetization augmentation part 35.2624894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2415 1.2415 free energy = -0.672581281857E+03 energy without entropy= -0.672581281857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3203861E+00 (-0.1914793E+00) number of electron 559.9999765 magnetization augmentation part 34.9096331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4858 1.1331 1.8385 free energy = -0.672260895784E+03 energy without entropy= -0.672260895784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.5029963E-01 (-0.2979288E-01) number of electron 559.9999764 magnetization augmentation part 35.0979246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5209 2.5188 1.0220 1.0220 free energy = -0.672210596157E+03 energy without entropy= -0.672210596157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3067067E-02 (-0.3835963E-02) number of electron 559.9999764 magnetization augmentation part 35.1017101 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4224 2.3421 1.1831 1.1831 0.9812 free energy = -0.672207529090E+03 energy without entropy= -0.672207529090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1024648E-02 (-0.1324273E-02) number of electron 559.9999765 magnetization augmentation part 35.0997560 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3837 2.3992 1.3698 1.3698 0.8898 0.8898 free energy = -0.672206504442E+03 energy without entropy= -0.672206504442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.3792709E-03 (-0.1441897E-03) number of electron 559.9999765 magnetization augmentation part 35.0997560 magnetization free energy = -0.672206125171E+03 energy without entropy= -0.672206125171E+03 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-0.673502 -0.002691 18.21364 1.75920 3.37821 -1.054938 -0.673502 0.002691 8.33953 6.39416 3.35126 -1.054938 0.673502 0.002691 10.62413 6.39416 6.21890 1.054938 0.673502 -0.002691 19.05110 1.59179 6.66072 -2.307486 -2.079274 1.909167 19.66077 1.59179 2.96335 2.307486 -2.079274 -1.909167 9.78667 6.56157 2.93639 2.307486 2.079274 -1.909167 9.17699 6.56157 6.63376 -2.307486 2.079274 1.909167 3.69433 2.06034 3.12195 -0.122233 -0.082552 -0.047648 15.26933 2.06034 6.44820 0.122233 -0.082552 0.047648 25.14344 6.09302 6.47516 0.122233 0.082552 0.047648 13.56843 6.09302 3.14891 -0.122233 0.082552 -0.047648 22.54908 3.32137 2.85784 -0.659847 -0.032736 -0.437215 16.16279 3.32137 6.76623 0.659847 -0.032736 0.437215 6.28868 4.83199 6.73927 0.659847 0.032736 0.437215 12.67498 4.83199 2.83088 -0.659847 0.032736 -0.437215 13.03117 -0.00000 7.69042 -0.410762 0.000000 0.289543 5.93249 -0.00000 1.87973 0.410762 0.000000 -0.289543 12.10344 -0.00000 9.01757 0.162080 0.000000 0.369393 6.86022 -0.00000 0.55258 -0.162080 0.000000 -0.369393 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -672.2061251708 eV energy without entropy= -672.2061251708 energy(sigma->0) = -672.20612517 d Force =-0.1710717E+01[-0.668E+01, 0.326E+01] d Energy =-0.1358312E+01-0.352E+00 d Force = 0.1516656E+03[ 0.125E+03, 0.178E+03] d Ewald = 0.2162384E+02 0.130E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 1.358312 1 .order 1.497629 -3.588630 6.583889 (g-gl).g = 0.359E+01 g.g = 0.359E+01 gl.gl = 0.000E+00 g(Force) = 0.324E+01 g(Stress)= 0.351E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.37197 (harmonic = 0.35278) maximal distance =0.02421315 next E = -674.239045 (d E = -0.67461) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2305241E+01 (-0.1869379E+02) number of electron 559.9999867 magnetization augmentation part 34.8241627 magnetization free energy = -0.674511745694E+03 energy without entropy= -0.674511745694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1503728E+00 (-0.6367064E+00) number of electron 559.9999864 magnetization augmentation part 35.1442145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3550 1.3550 free energy = -0.674361372905E+03 energy without entropy= -0.674361372905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1048532E+00 (-0.6033589E-01) number of electron 559.9999863 magnetization augmentation part 35.2817855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 1.0330 1.9229 free energy = -0.674256519745E+03 energy without entropy= -0.674256519745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1585370E-01 (-0.1115921E-01) number of electron 559.9999864 magnetization augmentation part 35.1762324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4048 2.1081 1.0532 1.0532 free energy = -0.674240666041E+03 energy without entropy= -0.674240666041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.3787206E-03 (-0.9574302E-03) number of electron 559.9999864 magnetization augmentation part 35.1762324 magnetization free energy = -0.674240287320E+03 energy without entropy= -0.674240287320E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2540 2 -35.2540 3 -34.9062 4 -34.9062 5 -34.9467 6 -34.9467 7 -34.9467 8 -34.9467 9 -39.2254 10 -39.1107 11 -38.8927 12 -38.8927 13 -38.8237 14 -38.8237 15 -38.8237 16 -38.8237 17 -94.9281 18 -94.9281 19 -94.9281 20 -94.9281 21 -94.6527 22 -94.6527 23 -94.6527 24 -94.6527 25 -93.8820 26 -93.8820 27 -93.5804 28 -93.5804 29 -93.2676 30 -93.2676 31 -93.2676 32 -93.2676 33 -74.2867 34 -74.2867 35 -74.2867 36 -74.2867 37 -74.5047 38 -74.5047 39 -74.5047 40 -74.5047 41 -74.4420 42 -74.4420 43 -74.4420 44 -74.4420 45 -74.4381 46 -74.4380 47 -74.4381 48 -74.4380 49 -74.2472 50 -74.2472 51 -74.2472 52 -74.2472 53 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alpha+bet : -7.7738 Fermi energy: -0.0746857229 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.9731 2.00000 2 -27.9731 2.00000 3 -27.6782 2.00000 4 -27.6778 2.00000 5 -27.6703 2.00000 6 -27.6701 2.00000 7 -27.6436 2.00000 8 -27.6434 2.00000 9 -23.3445 2.00000 10 -23.3345 2.00000 11 -23.2813 2.00000 12 -23.2783 2.00000 13 -23.0544 2.00000 14 -23.0473 2.00000 15 -22.9954 2.00000 16 -22.9893 2.00000 17 -21.0564 2.00000 18 -21.0417 2.00000 19 -21.0370 2.00000 20 -21.0226 2.00000 21 -19.9767 2.00000 22 -19.9102 2.00000 23 -19.9093 2.00000 24 -19.8995 2.00000 25 -19.8736 2.00000 26 -19.8420 2.00000 27 -19.8315 2.00000 28 -19.8033 2.00000 29 -19.6878 2.00000 30 -19.6841 2.00000 31 -19.6695 2.00000 32 -19.6681 2.00000 33 -19.6501 2.00000 34 -19.6477 2.00000 35 -19.4081 2.00000 36 -19.3734 2.00000 37 -19.3385 2.00000 38 -19.3151 2.00000 39 -19.2514 2.00000 40 -19.2423 2.00000 41 -19.2253 2.00000 42 -19.1972 2.00000 43 -19.0586 2.00000 44 -19.0567 2.00000 45 -19.0494 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0.147E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28800 -0.00000 3.98895 0.001455 -0.000000 -0.008795 5.61481 -0.00000 5.51014 -0.001455 -0.000000 0.008795 3.04770 -0.00000 8.90870 0.007793 -0.000000 -0.015608 15.85511 -0.00000 0.59038 -0.007793 -0.000000 0.015608 22.85758 4.97090 8.05973 -0.025759 -0.011071 -0.001061 15.74697 4.97090 1.45941 0.025759 -0.011071 0.001061 5.89610 3.14342 1.44939 0.025759 0.011071 0.001061 13.00671 3.14342 8.04970 -0.025759 0.011071 -0.001061 9.45141 -0.00000 4.74954 0.000000 -0.000000 0.000000 -0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.52597 4.05716 4.74453 0.000000 -0.000000 0.000000 14.37684 4.05716 4.75456 -0.000000 -0.000000 0.000000 19.50607 4.03369 2.37215 -0.017743 0.002695 -0.051430 19.09848 4.03369 7.14699 0.017743 0.002695 0.051430 9.24761 4.08063 7.13696 0.017743 -0.002695 0.051430 9.65520 4.08063 2.36213 -0.017743 -0.002695 -0.051430 21.20043 5.36294 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-0.00000 8.98049 0.445713 -0.000000 -0.293380 6.86202 -0.00000 0.51859 -0.445713 -0.000000 0.293380 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.2402873204 eV energy without entropy= -674.2402873204 energy(sigma->0) = -674.24028732 d Force = 0.2158970E+01[ 0.162E+00, 0.416E+01] d Energy = 0.2034162E+01 0.125E+00 d Force =-0.8809475E+02[-0.983E+02,-0.779E+02] d Ewald =-0.7031593E+01-0.811E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4512 total energy-change (2. order) :-0.1172022E+01 (-0.1339515E+02) number of electron 559.9999976 magnetization augmentation part 35.5428568 magnetization free energy = -0.675412687554E+03 energy without entropy= -0.675412687554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.6054284E+00 (-0.4249076E+00) number of electron 559.9999976 magnetization augmentation part 35.0048513 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2696 1.2696 free energy = -0.674807259201E+03 energy without entropy= -0.674807259201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1295136E+00 (-0.5678396E-01) number of electron 559.9999976 magnetization augmentation part 34.8344100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 1.2313 1.6974 free energy = -0.674677745561E+03 energy without entropy= -0.674677745561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1472067E-01 (-0.9954121E-02) number of electron 559.9999977 magnetization augmentation part 34.9920933 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5436 2.5179 1.0318 1.0810 free energy = -0.674663024893E+03 energy without entropy= -0.674663024893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5984 total energy-change (2. order) : 0.6574742E-03 (-0.1550751E-02) number of electron 559.9999977 magnetization augmentation part 35.0010817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3917 1.0461 1.0461 1.8111 1.6634 free energy = -0.674662367419E+03 energy without entropy= -0.674662367419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) : 0.5112407E-03 (-0.3724421E-03) number of electron 559.9999977 magnetization augmentation part 35.0010817 magnetization free energy = -0.674661856178E+03 energy without entropy= -0.674661856178E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4040 2 -35.4040 3 -35.0468 4 -35.0468 5 -35.0350 6 -35.0350 7 -35.0350 8 -35.0350 9 -39.6432 10 -39.4767 11 -39.1126 12 -39.1126 13 -38.8890 14 -38.8890 15 -38.8890 16 -38.8890 17 -95.0876 18 -95.0876 19 -95.0876 20 -95.0876 21 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-0.030412 0.070681 0.011198 22.54834 3.32378 2.86553 -0.192090 -0.077093 -0.093850 16.17226 3.32378 6.79119 0.192090 -0.077093 0.093850 6.29645 4.85432 6.76210 0.192090 0.077093 0.093850 12.67253 4.85432 2.83644 -0.192090 0.077093 -0.093850 13.02616 -0.00000 7.72732 0.091567 0.000000 -0.063842 5.94281 -0.00000 1.87122 -0.091567 0.000000 0.063842 12.11927 -0.00000 9.03815 0.020055 0.000000 -0.085765 6.84970 -0.00000 0.56039 -0.020055 0.000000 0.085765 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.6618561784 eV energy without entropy= -674.6618561784 energy(sigma->0) = -674.66185618 d Force = 0.3887573E+00[-0.379E+00, 0.116E+01] d Energy = 0.4215689E+00-0.328E-01 d Force = 0.1326842E+02[ 0.121E+02, 0.144E+02] d Ewald =-0.1122435E+03 0.126E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.421569 1 .order -0.437906 -1.369328 0.493515 (g-gl).g = 0.162E+01 g.g = 0.158E+01 gl.gl = 0.359E+01 g(Force) = 0.143E+01 g(Stress)= 0.149E+00 ortho =-0.371E-01 gamma = 0.45140 trial = 0.87439 opt step = 0.63356 (harmonic = 0.64274) maximal distance =0.03881165 next E = -674.730161 (d E = -0.48987) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.1268171E+00 (-0.1018261E+01) number of electron 559.9999934 magnetization augmentation part 34.8969395 magnetization free energy = -0.674789184565E+03 energy without entropy= -0.674789184565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4882064E-01 (-0.3405631E-01) number of electron 559.9999934 magnetization augmentation part 35.0459328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3206 1.3206 free energy = -0.674740363924E+03 energy without entropy= -0.674740363924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.9122772E-02 (-0.4064817E-02) number of electron 559.9999934 magnetization augmentation part 35.0873332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3890 1.0901 1.6879 free energy = -0.674731241152E+03 energy without entropy= -0.674731241152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.9230312E-03 (-0.6738108E-03) number of electron 559.9999934 magnetization augmentation part 35.0873332 magnetization free energy = -0.674730318121E+03 energy without entropy= -0.674730318121E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3707 2 -35.3707 3 -35.0093 4 -35.0093 5 -35.0023 6 -35.0023 7 -35.0023 8 -35.0023 9 -39.5588 10 -39.3923 11 -39.0464 12 -39.0464 13 -38.8581 14 -38.8581 15 -38.8581 16 -38.8581 17 -95.0477 18 -95.0476 19 -95.0477 20 -95.0476 21 -94.7497 22 -94.7497 23 -94.7497 24 -94.7497 25 -93.8680 26 -93.8680 27 -93.6094 28 -93.6094 29 -93.2838 30 -93.2838 31 -93.2838 32 -93.2838 33 -74.2368 34 -74.2368 35 -74.2368 36 -74.2368 37 -74.4193 38 -74.4194 39 -74.4193 40 -74.4194 41 -74.5283 42 -74.5283 43 -74.5283 44 -74.5283 45 -74.7171 46 -74.7171 47 -74.7171 48 -74.7171 49 -74.4550 50 -74.4550 51 -74.4550 52 -74.4550 53 -74.3659 54 -74.3659 55 -74.3659 56 -74.3659 57 -74.5808 58 -74.5808 59 -74.5808 60 -74.5808 61 -74.0778 62 -74.0778 63 -74.0778 64 -74.0778 65 -76.5405 66 -76.5405 67 -76.1877 68 -76.1877 69 -75.1705 70 -75.1705 71 -75.1705 72 -75.1705 73 -74.8286 74 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6.40635 6.22003 0.345090 0.204491 -0.026529 19.02080 1.57804 6.67677 -0.114145 0.303682 0.321490 19.66784 1.57804 2.94206 0.114145 0.303682 -0.321490 9.79890 6.58250 2.91822 0.114145 -0.303682 -0.321490 9.15185 6.58250 6.65293 -0.114145 -0.303682 0.321490 3.68940 2.06204 3.12238 -0.071962 -0.003453 -0.000182 15.26135 2.06204 6.44877 0.071962 -0.003453 0.000182 25.13029 6.09850 6.47261 0.071962 0.003453 0.000182 13.55834 6.09850 3.14622 -0.071962 0.003453 -0.000182 22.53035 3.32240 2.84839 -0.155816 -0.136457 -0.085868 16.15829 3.32240 6.77045 0.155816 -0.136457 0.085868 6.28934 4.83813 6.74661 0.155816 0.136457 0.085868 12.66141 4.83813 2.82454 -0.155816 0.136457 -0.085868 13.01693 -0.00000 7.69724 -0.001920 0.000000 0.094403 5.93383 -0.00000 1.87391 0.001920 -0.000000 -0.094403 12.09766 -0.00000 9.02226 0.141412 -0.000000 -0.135038 6.85309 -0.00000 0.54889 -0.141412 0.000000 0.135038 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.7303181209 eV energy without entropy= -674.7303181209 energy(sigma->0) = -674.73031812 d Force = 0.4796504E-01[-0.800E-02, 0.104E+00] d Energy = 0.6846194E-01-0.205E-01 d Force =-0.3387493E+01[-0.346E+01,-0.331E+01] d Ewald = 0.3101081E+02-0.344E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4779026E+00 (-0.1377285E+02) number of electron 560.0000129 magnetization augmentation part 35.3666929 magnetization free energy = -0.675209143776E+03 energy without entropy= -0.675209143776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1195666E+00 (-0.3901383E+00) number of electron 560.0000126 magnetization augmentation part 35.0454217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0237 1.0237 free energy = -0.675089577128E+03 energy without entropy= -0.675089577128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.8293491E-01 (-0.2157255E-01) number of electron 560.0000126 magnetization augmentation part 35.0083470 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3841 1.1089 1.6593 free energy = -0.675006642221E+03 energy without entropy= -0.675006642221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1170056E-01 (-0.8122509E-02) number of electron 560.0000127 magnetization augmentation part 35.0893869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3636 2.0432 1.0238 1.0238 free energy = -0.674994941656E+03 energy without entropy= -0.674994941656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3809727E-03 (-0.9925199E-03) number of electron 560.0000127 magnetization augmentation part 35.0893869 magnetization free energy = -0.674994560683E+03 energy without entropy= -0.674994560683E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3769 2 -35.3769 3 -35.0475 4 -35.0475 5 -35.0766 6 -35.0765 7 -35.0766 8 -35.0765 9 -39.5042 10 -39.4763 11 -39.1825 12 -39.1825 13 -39.0727 14 -39.0727 15 -39.0727 16 -39.0727 17 -94.9858 18 -94.9858 19 -94.9858 20 -94.9858 21 -94.7271 22 -94.7271 23 -94.7271 24 -94.7271 25 -93.8658 26 -93.8658 27 -93.7110 28 -93.7110 29 -93.3333 30 -93.3332 31 -93.3333 32 -93.3332 33 -74.3536 34 -74.3536 35 -74.3536 36 -74.3536 37 -74.6083 38 -74.6083 39 -74.6083 40 -74.6083 41 -74.5662 42 -74.5662 43 -74.5662 44 -74.5662 45 -74.4974 46 -74.4974 47 -74.4974 48 -74.4974 49 -74.3611 50 -74.3611 51 -74.3611 52 -74.3611 53 -74.4815 54 -74.4815 55 -74.4815 56 -74.4815 57 -74.5280 58 -74.5280 59 -74.5280 60 -74.5280 61 -74.0283 62 -74.0283 63 -74.0283 64 -74.0283 65 -76.6533 66 -76.6533 67 -76.0327 68 -76.0327 69 -75.2220 70 -75.2220 71 -75.2220 72 -75.2220 73 -74.9866 74 -74.9866 75 -74.9866 76 -74.9866 77 -75.2401 78 -75.2401 79 -75.2401 80 -75.2401 81 -75.2588 82 -75.2588 83 -75.2588 84 -75.2588 85 -75.5348 86 -75.5348 87 -39.7689 88 -39.7689 89 -40.7502 90 -40.7502 91 -38.6746 92 -38.6746 93 -40.3391 94 -40.3391 95 -38.3746 96 -38.3747 97 -38.3746 98 -38.3747 99 -38.7079 100 -38.7078 101 -38.7079 102 -38.7078 103 -38.2663 104 -38.2662 105 -38.2663 106 -38.2662 107 -39.0311 108 -39.0310 109 -39.0311 110 -39.0310 111 -38.6877 112 -38.6875 113 -38.6877 114 -38.6875 115 -39.1500 116 -39.1498 117 -39.1500 118 -39.1498 119 -38.7146 120 -38.7144 121 -38.7146 122 -38.7144 123 -38.4951 124 -38.4951 125 -38.4951 126 -38.4951 127 -38.9838 128 -38.9838 129 -39.1053 130 -39.1053 E-fermi : -0.1611 XC(G=0): -8.4786 alpha+bet : -7.6112 Fermi energy: -0.1610784795 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1010 2.00000 2 -28.1010 2.00000 3 -27.8106 2.00000 4 -27.8102 2.00000 5 -27.8036 2.00000 6 -27.8034 2.00000 7 -27.7884 2.00000 8 -27.7882 2.00000 9 -23.4522 2.00000 10 -23.4439 2.00000 11 -23.3934 2.00000 12 -23.3908 2.00000 13 -23.1553 2.00000 14 -23.1486 2.00000 15 -23.1009 2.00000 16 -23.0954 2.00000 17 -21.4158 2.00000 18 -21.4051 2.00000 19 -20.8448 2.00000 20 -20.8314 2.00000 21 -20.1001 2.00000 22 -20.0979 2.00000 23 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-.254E+01 -.468E-02 0.123E-05 -.626E-02 0.285E+01 0.116E-05 -.803E+02 -.275E+01 -.130E-12 0.887E+02 -.307E+00 0.339E-20 -.816E+01 0.305E-02 -.735E-06 0.413E-02 -.285E+01 -.116E-05 0.803E+02 0.275E+01 0.252E-13 -.887E+02 0.307E+00 -.339E-20 0.816E+01 -.305E-02 0.735E-06 -.413E-02 ----------------------------------------------------------------------------------------------- -.286E-10 -.137E-09 0.171E-10 -.169E-12 -.256E-12 -.554E-12 0.231E-13 0.888E-15 0.888E-14 0.117E-10 0.221E-11 -.174E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34554 -0.00000 4.05688 -0.001782 -0.000000 0.017535 5.64776 -0.00000 5.56846 0.001782 0.000000 -0.017535 3.08785 -0.00000 8.97908 -0.035566 0.000000 -0.020495 15.90544 -0.00000 0.64627 0.035566 0.000000 0.020495 22.95255 5.02309 8.18864 -0.031629 -0.031755 0.019593 15.80592 5.02309 1.51836 0.031629 -0.031755 -0.019593 5.92333 3.17998 1.47753 0.031629 0.031755 -0.019593 13.06996 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-0.092706 -0.063887 25.18615 6.12199 6.53136 -0.081822 0.092706 -0.063887 13.57231 6.12199 3.17565 0.081822 0.092706 0.063887 22.56288 3.32152 2.89073 0.171100 -0.069245 0.089707 16.19559 3.32152 6.81627 -0.171100 -0.069245 -0.089707 6.31300 4.88155 6.77544 -0.171100 0.069245 -0.089707 12.68029 4.88155 2.84991 0.171100 0.069245 0.089707 13.03901 -0.00000 7.76177 0.240875 -0.000000 -0.370136 5.95428 -0.00000 1.86357 -0.240875 0.000000 0.370136 12.15432 -0.00000 9.04278 -0.206666 0.000000 0.203515 6.83897 -0.00000 0.58257 0.206666 0.000000 -0.203515 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.9945606835 eV energy without entropy= -674.9945606835 energy(sigma->0) = -674.99456068 d Force = 0.2646686E+00[-0.364E+00, 0.893E+00] d Energy = 0.2642426E+00 0.426E-03 d Force =-0.1620474E+03[-0.165E+03,-0.159E+03] d Ewald =-0.2259589E+03 0.639E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.264243 1 .order -0.254358 -0.881077 0.372362 (g-gl).g = 0.125E+01 g.g = 0.125E+01 gl.gl = 0.158E+01 g(Force) = 0.123E+01 g(Stress)= 0.241E-01 ortho =-0.128E-01 gamma = 0.78995 trial = 0.70993 opt step = 0.50591 (harmonic = 0.49903) maximal distance =0.03323665 next E = -675.047831 (d E = -0.31751) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7406563E-01 (-0.1141751E+01) number of electron 560.0000091 magnetization augmentation part 34.9885188 magnetization free energy = -0.675069007289E+03 energy without entropy= -0.675069007289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1316013E-01 (-0.3543329E-01) number of electron 560.0000092 magnetization augmentation part 35.0905488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8141 0.8141 free energy = -0.675055847161E+03 energy without entropy= -0.675055847161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.6390819E-02 (-0.1364166E-02) number of electron 560.0000092 magnetization augmentation part 35.0959201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 1.1217 1.7517 free energy = -0.675049456341E+03 energy without entropy= -0.675049456341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5600 total energy-change (2. order) : 0.1780403E-02 (-0.1018229E-02) number of electron 560.0000092 magnetization augmentation part 35.0673011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3411 2.1360 0.9647 0.9225 free energy = -0.675047675938E+03 energy without entropy= -0.675047675938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) :-0.2004344E-04 (-0.1387121E-03) number of electron 560.0000092 magnetization augmentation part 35.0673011 magnetization free energy = -0.675047695982E+03 energy without entropy= -0.675047695982E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3683 2 -35.3683 3 -35.0388 4 -35.0388 5 -35.0607 6 -35.0607 7 -35.0607 8 -35.0607 9 -39.4880 10 -39.4446 11 -39.1418 12 -39.1418 13 -39.0152 14 -39.0152 15 -39.0152 16 -39.0152 17 -95.0133 18 -95.0132 19 -95.0133 20 -95.0132 21 -94.7494 22 -94.7495 23 -94.7494 24 -94.7495 25 -93.8701 26 -93.8701 27 -93.6905 28 -93.6905 29 -93.3210 30 -93.3210 31 -93.3210 32 -93.3210 33 -74.3224 34 -74.3224 35 -74.3224 36 -74.3224 37 -74.5508 38 -74.5508 39 -74.5508 40 -74.5508 41 -74.5522 42 -74.5522 43 -74.5522 44 -74.5522 45 -74.5608 46 -74.5607 47 -74.5608 48 -74.5607 49 -74.3960 50 -74.3960 51 -74.3960 52 -74.3960 53 -74.4504 54 -74.4504 55 -74.4504 56 -74.4504 57 -74.5417 58 -74.5417 59 -74.5417 60 -74.5417 61 -74.0493 62 -74.0492 63 -74.0493 64 -74.0492 65 -76.6297 66 -76.6297 67 -76.0660 68 -76.0660 69 -75.2081 70 -75.2081 71 -75.2081 72 -75.2081 73 -74.9398 74 -74.9398 75 -74.9398 76 -74.9398 77 -75.2230 78 -75.2230 79 -75.2230 80 -75.2230 81 -75.2265 82 -75.2265 83 -75.2265 84 -75.2265 85 -75.4844 86 -75.4844 87 -39.7862 88 -39.7862 89 -40.7361 90 -40.7361 91 -38.7238 92 -38.7238 93 -40.3618 94 -40.3618 95 -38.3640 96 -38.3641 97 -38.3640 98 -38.3641 99 -38.7288 100 -38.7288 101 -38.7288 102 -38.7288 103 -38.2497 104 -38.2497 105 -38.2497 106 -38.2497 107 -38.9862 108 -38.9861 109 -38.9862 110 -38.9861 111 -38.7538 112 -38.7537 113 -38.7538 114 -38.7537 115 -39.1879 116 -39.1877 117 -39.1879 118 -39.1877 119 -38.6909 120 -38.6908 121 -38.6909 122 -38.6908 123 -38.4926 124 -38.4926 125 -38.4926 126 -38.4926 127 -38.9210 128 -38.9210 129 -39.0471 130 -39.0471 E-fermi : -0.2076 XC(G=0): -8.4911 alpha+bet : -7.6305 Fermi energy: -0.2076306336 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0876 2.00000 2 -28.0875 2.00000 3 -27.7909 2.00000 4 -27.7903 2.00000 5 -27.7837 2.00000 6 -27.7834 2.00000 7 -27.7751 2.00000 8 -27.7748 2.00000 9 -23.3974 2.00000 10 -23.3881 2.00000 11 -23.3376 2.00000 12 -23.3346 2.00000 13 -23.1038 2.00000 14 -23.0965 2.00000 15 -23.0485 2.00000 16 -23.0425 2.00000 17 -21.3933 2.00000 18 -21.3825 2.00000 19 -20.8795 2.00000 20 -20.8660 2.00000 21 -20.0370 2.00000 22 -20.0353 2.00000 23 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-0.039367 -0.067455 -0.044769 25.17010 6.11523 6.51448 -0.039367 0.067455 -0.044769 13.56830 6.11523 3.16719 0.039367 0.067455 0.044769 22.55353 3.32176 2.87856 0.078491 -0.089829 0.039901 16.18487 3.32176 6.80310 -0.078491 -0.089829 -0.039901 6.30620 4.86908 6.76715 -0.078491 0.089829 -0.039901 12.67486 4.86908 2.84262 0.078491 0.089829 0.039901 13.03267 -0.00000 7.74323 0.167349 0.000000 -0.234685 5.94840 -0.00000 1.86654 -0.167349 0.000000 0.234685 12.13804 -0.00000 9.03688 -0.104703 0.000000 0.105424 6.84303 -0.00000 0.57289 0.104703 0.000000 -0.105424 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.0476959817 eV energy without entropy= -675.0476959817 energy(sigma->0) = -675.04769598 d Force = 0.5148308E-01[-0.131E-02, 0.104E+00] d Energy = 0.5313530E-01-0.165E-02 d Force = 0.4691546E+02[ 0.467E+02, 0.471E+02] d Ewald = 0.6529140E+02-0.184E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8063211E-01 (-0.2510221E+01) number of electron 560.0000119 magnetization augmentation part 35.2242452 magnetization free energy = -0.675128308053E+03 energy without entropy= -0.675128308052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2351893E-01 (-0.7981919E-01) number of electron 560.0000118 magnetization augmentation part 35.1490374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1726 1.1726 free energy = -0.675151826985E+03 energy without entropy= -0.675151826985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1370109E-01 (-0.3545258E-02) number of electron 560.0000118 magnetization augmentation part 35.1491373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4935 1.0558 1.9312 free energy = -0.675138125898E+03 energy without entropy= -0.675138125898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1909001E-02 (-0.1334777E-02) number of electron 560.0000118 magnetization augmentation part 35.1651072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5089 2.4033 1.0618 1.0618 free energy = -0.675136216896E+03 energy without entropy= -0.675136216896E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2222784E-03 (-0.2115902E-03) number of electron 560.0000118 magnetization augmentation part 35.1651072 magnetization free energy = -0.675135994618E+03 energy without entropy= -0.675135994618E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4351 2 -35.4351 3 -35.0690 4 -35.0690 5 -35.0908 6 -35.0907 7 -35.0908 8 -35.0907 9 -39.6439 10 -39.5052 11 -39.2082 12 -39.2082 13 -38.9946 14 -38.9946 15 -38.9946 16 -38.9946 17 -94.9837 18 -94.9837 19 -94.9837 20 -94.9837 21 -94.7017 22 -94.7017 23 -94.7017 24 -94.7017 25 -93.9070 26 -93.9070 27 -93.6588 28 -93.6588 29 -93.3639 30 -93.3639 31 -93.3639 32 -93.3639 33 -74.2806 34 -74.2806 35 -74.2806 36 -74.2806 37 -74.4068 38 -74.4068 39 -74.4068 40 -74.4068 41 -74.4721 42 -74.4721 43 -74.4721 44 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6.25582 0.378832 0.310622 0.134227 15.29246 2.81978 3.36256 -0.378832 0.310622 -0.134227 25.16749 5.38370 3.40100 -0.378832 -0.310622 -0.134227 13.55907 5.38370 6.29427 0.378832 -0.310622 0.134227 20.13283 5.83020 1.49037 0.255761 0.005969 0.058056 18.59374 5.83020 8.20489 -0.255761 0.005969 -0.058056 8.71870 2.37328 8.16645 -0.255761 -0.005969 -0.058056 10.25779 2.37328 1.45193 0.255761 -0.005969 0.058056 19.65743 2.23382 6.30109 0.021028 0.383298 0.022796 19.06914 2.23382 3.39417 -0.021028 0.383298 -0.022796 9.19410 5.96966 3.35573 -0.021028 -0.383298 -0.022796 9.78239 5.96966 6.26265 0.021028 -0.383298 0.022796 3.62263 3.05942 3.27352 0.186411 -0.228795 0.033170 15.35386 3.05942 6.34486 -0.186411 -0.228795 -0.033170 25.22889 5.14405 6.38330 -0.186411 0.228795 -0.033170 13.49767 5.14405 3.31196 0.186411 0.228795 0.033170 12.09276 -0.00000 8.06161 0.207349 -0.000000 0.011277 6.88373 -0.00000 1.55677 -0.207349 -0.000000 -0.011277 1.57749 -0.00000 2.29329 0.201120 -0.000000 -0.116301 17.39900 -0.00000 7.32509 -0.201120 -0.000000 0.116301 0.14815 -0.00000 2.91510 -0.138061 -0.000000 0.219180 18.82834 -0.00000 6.70328 0.138061 -0.000000 -0.219180 10.74224 -0.00000 7.27515 -0.239393 -0.000000 0.256967 8.23425 -0.00000 2.34323 0.239393 -0.000000 -0.256967 9.22427 -0.00000 7.75593 -0.248506 -0.000000 0.374016 9.75223 -0.00000 1.86244 0.248506 -0.000000 -0.374016 4.34447 2.48604 6.94388 -0.196638 0.000149 -0.153580 14.63202 2.48604 2.67450 0.196638 0.000149 0.153580 24.50706 5.71744 2.71294 0.196638 -0.000149 0.153580 14.21950 5.71744 6.98232 -0.196638 -0.000149 -0.153580 3.10471 2.05908 6.03497 -0.023063 -0.223303 -0.013322 15.87178 2.05908 3.58340 0.023063 -0.223303 0.013322 25.74682 6.14440 3.62185 0.023063 0.223303 0.013322 12.97975 6.14440 6.07342 -0.023063 0.223303 -0.013322 21.10643 6.03072 1.44628 0.023105 -0.177010 -0.034394 17.62013 6.03072 8.24898 -0.023105 -0.177010 0.034394 7.74509 2.17276 8.21054 -0.023105 0.177010 0.034394 11.23140 2.17276 1.40784 0.023105 0.177010 -0.034394 19.74539 6.55663 2.00814 -0.175624 -0.105069 0.387130 18.98117 6.55663 7.68712 0.175624 -0.105069 -0.387130 9.10614 1.64685 7.64868 0.175624 0.105069 -0.387130 9.87036 1.64685 1.96970 -0.175624 0.105069 0.387130 20.51906 1.76379 6.28259 0.006651 -0.064111 0.013574 18.20750 1.76379 3.41267 -0.006651 -0.064111 -0.013574 8.33246 6.43969 3.37423 -0.006651 0.064111 -0.013574 10.64403 6.43969 6.24415 0.006651 0.064111 0.013574 19.03634 1.63118 6.74525 -0.060014 0.141351 0.320049 19.69022 1.63118 2.95001 0.060014 0.141351 -0.320049 9.81519 6.57230 2.91157 0.060014 -0.141351 -0.320049 9.16131 6.57230 6.70681 -0.060014 -0.141351 0.320049 3.68765 2.07882 3.13461 0.045162 0.111938 0.079299 15.28884 2.07882 6.48377 -0.045162 0.111938 -0.079299 25.16388 6.12465 6.52221 -0.045162 -0.111938 -0.079299 13.56269 6.12465 3.17306 0.045162 -0.111938 0.079299 22.54758 3.31917 2.88594 -0.234914 0.050380 -0.119645 16.17899 3.31917 6.80933 0.234914 0.050380 0.119645 6.30395 4.88431 6.77088 0.234914 -0.050380 0.119645 12.67254 4.88431 2.84749 -0.234914 -0.050380 -0.119645 13.03280 -0.00000 7.74859 0.077019 -0.000000 -0.231508 5.94369 -0.00000 1.86979 -0.077019 -0.000000 0.231508 12.13896 -0.00000 9.04146 -0.129650 -0.000000 0.162936 6.83753 -0.00000 0.57692 0.129650 -0.000000 -0.162936 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.1359946180 eV energy without entropy= -675.1359946180 energy(sigma->0) = -675.13599462 d Force = 0.8215487E-01[-0.760E-01, 0.240E+00] d Energy = 0.8829864E-01-0.614E-02 d Force =-0.7878955E+02[-0.797E+02,-0.778E+02] d Ewald =-0.9168094E+02 0.129E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.088299 1 .order -0.087281 -0.241429 0.066867 (g-gl).g = 0.352E+00 g.g = 0.361E+00 gl.gl = 0.125E+01 g(Force) = 0.357E+00 g(Stress)= 0.414E-02 ortho =-0.969E-03 gamma = 0.28156 trial = 0.66913 opt step = 0.52400 (harmonic = 0.52400) maximal distance =0.01806608 next E = -675.142228 (d E = -0.09453) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.6548452E-02 (-0.1176988E+00) number of electron 560.0000116 magnetization augmentation part 35.1267993 magnetization free energy = -0.675142765348E+03 energy without entropy= -0.675142765348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.8978440E-03 (-0.3855292E-02) number of electron 560.0000117 magnetization augmentation part 35.1447568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0641 1.0641 free energy = -0.675143663192E+03 energy without entropy= -0.675143663192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.6303266E-03 (-0.1419628E-03) number of electron 560.0000117 magnetization augmentation part 35.1447568 magnetization free energy = -0.675143032866E+03 energy without entropy= -0.675143032866E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4318 2 -35.4318 3 -35.0645 4 -35.0645 5 -35.0867 6 -35.0866 7 -35.0867 8 -35.0866 9 -39.6238 10 -39.4890 11 -39.1992 12 -39.1992 13 -38.9883 14 -38.9883 15 -38.9883 16 -38.9883 17 -94.9888 18 -94.9888 19 -94.9888 20 -94.9888 21 -94.7049 22 -94.7050 23 -94.7049 24 -94.7050 25 -93.9010 26 -93.9010 27 -93.6655 28 -93.6655 29 -93.3569 30 -93.3569 31 -93.3569 32 -93.3569 33 -74.2879 34 -74.2879 35 -74.2879 36 -74.2879 37 -74.4401 38 -74.4401 39 -74.4401 40 -74.4401 41 -74.4899 42 -74.4899 43 -74.4899 44 -74.4899 45 -74.6556 46 -74.6556 47 -74.6556 48 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129 -39.1066 130 -39.1066 E-fermi : -0.1927 XC(G=0): -8.4812 alpha+bet : -7.6211 Fermi energy: -0.1927112330 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1520 2.00000 2 -28.1520 2.00000 3 -27.8178 2.00000 4 -27.8172 2.00000 5 -27.8106 2.00000 6 -27.8104 2.00000 7 -27.8020 2.00000 8 -27.8017 2.00000 9 -23.4522 2.00000 10 -23.4425 2.00000 11 -23.3945 2.00000 12 -23.3912 2.00000 13 -23.1631 2.00000 14 -23.1563 2.00000 15 -23.1100 2.00000 16 -23.1043 2.00000 17 -21.3600 2.00000 18 -21.3492 2.00000 19 -20.9087 2.00000 20 -20.8958 2.00000 21 -20.0847 2.00000 22 -20.0831 2.00000 23 -20.0155 2.00000 24 -19.9722 2.00000 25 -19.9638 2.00000 26 -19.9534 2.00000 27 -19.9522 2.00000 28 -19.9082 2.00000 29 -19.8743 2.00000 30 -19.8723 2.00000 31 -19.8088 2.00000 32 -19.8082 2.00000 33 -19.7579 2.00000 34 -19.7539 2.00000 35 -19.7331 2.00000 36 -19.6743 2.00000 37 -19.6471 2.00000 38 -19.5881 2.00000 39 -19.3095 2.00000 40 -19.2453 2.00000 41 -19.2325 2.00000 42 -19.1868 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2.00000 143 -6.1868 2.00000 144 -6.1837 2.00000 145 -6.0517 2.00000 146 -6.0204 2.00000 147 -5.9895 2.00000 148 -5.9826 2.00000 149 -5.9608 2.00000 150 -5.8809 2.00000 151 -5.8029 2.00000 152 -5.7409 2.00000 153 -5.4291 2.00000 154 -5.4065 2.00000 155 -5.1257 2.00000 156 -5.0365 2.00000 157 -5.0329 2.00000 158 -4.8315 2.00000 159 -4.8116 2.00000 160 -4.7705 2.00000 161 -4.7381 2.00000 162 -4.6584 2.00000 163 -4.5975 2.00000 164 -4.5815 2.00000 165 -4.4592 2.00000 166 -4.4432 2.00000 167 -4.4391 2.00000 168 -4.2839 2.00000 169 -4.2491 2.00000 170 -4.1582 2.00000 171 -3.7826 2.00000 172 -3.7787 2.00000 173 -3.6692 2.00000 174 -3.6679 2.00000 175 -3.6402 2.00000 176 -3.5633 2.00000 177 -3.5095 2.00000 178 -3.4446 2.00000 179 -3.4170 2.00000 180 -3.3937 2.00000 181 -3.3464 2.00000 182 -3.3446 2.00000 183 -3.3381 2.00000 184 -3.2804 2.00000 185 -3.2615 2.00000 186 -3.2212 2.00000 187 -3.2179 2.00000 188 -3.2080 2.00000 189 -3.1515 2.00000 190 -3.1501 2.00000 191 -3.0628 2.00000 192 -3.0597 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6.8585 0.00000 294 6.9715 0.00000 295 7.0102 0.00000 296 7.0611 0.00000 297 7.1836 0.00000 298 7.1837 0.00000 299 7.2284 0.00000 300 7.4181 0.00000 301 7.4288 0.00000 302 7.4289 0.00000 303 7.4801 0.00000 304 7.4932 0.00000 305 7.5568 0.00000 306 7.6399 0.00000 307 7.6434 0.00000 308 7.6694 0.00000 309 7.6949 0.00000 310 7.7039 0.00000 311 7.8238 0.00000 312 7.8260 0.00000 313 7.8431 0.00000 314 7.8852 0.00000 315 7.9780 0.00000 316 8.0015 0.00000 317 8.0062 0.00000 318 8.0182 0.00000 319 8.0347 0.00000 320 8.0679 0.00000 321 8.0939 0.00000 322 8.1038 0.00000 323 8.1346 0.00000 324 8.1892 0.00000 325 8.1985 0.00000 326 8.2217 0.00000 327 8.2283 0.00000 328 8.3114 0.00000 329 8.3267 0.00000 330 8.3320 0.00000 331 8.4271 0.00000 332 8.4775 0.00000 333 8.5382 0.00000 334 8.5548 0.00000 335 8.5849 0.00000 336 8.6561 0.00000 337 8.6708 0.00000 338 8.6978 0.00000 339 8.7151 0.00000 340 8.7594 0.00000 341 8.7671 0.00000 342 8.7708 0.00000 343 8.8233 0.00000 344 8.8687 0.00000 345 8.8899 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-0.232181 5.94471 -0.00000 1.86909 -0.097805 -0.000000 0.232181 12.13876 -0.00000 9.04047 -0.124522 -0.000000 0.150441 6.83873 -0.00000 0.57604 0.124522 -0.000000 -0.150441 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.1430328658 eV energy without entropy= -675.1430328658 energy(sigma->0) = -675.14303287 d Force = 0.9288094E-02[ 0.211E-02, 0.165E-01] d Energy = 0.7038248E-02 0.225E-02 d Force = 0.1723005E+02[ 0.172E+02, 0.173E+02] d Ewald = 0.2003414E+02-0.280E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1110640E+00 (-0.9707405E+00) number of electron 560.0000148 magnetization augmentation part 35.1999416 magnetization free energy = -0.675254727227E+03 energy without entropy= -0.675254727227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.6149835E-02 (-0.2329292E-01) number of electron 560.0000147 magnetization augmentation part 35.1392885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0699 1.0699 free energy = -0.675260877063E+03 energy without entropy= -0.675260877063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2965171E-02 (-0.8217557E-03) number of electron 560.0000147 magnetization augmentation part 35.1276981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3240 1.0575 1.5905 free energy = -0.675257911891E+03 energy without entropy= -0.675257911891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.4119260E-03 (-0.2872864E-03) number of electron 560.0000147 magnetization augmentation part 35.1276981 magnetization free energy = -0.675257499965E+03 energy without entropy= -0.675257499965E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4419 2 -35.4419 3 -35.0811 4 -35.0811 5 -35.0990 6 -35.0990 7 -35.0990 8 -35.0990 9 -39.6118 10 -39.5344 11 -39.2093 12 -39.2093 13 -39.0199 14 -39.0199 15 -39.0199 16 -39.0199 17 -95.0008 18 -95.0008 19 -95.0008 20 -95.0008 21 -94.7256 22 -94.7256 23 -94.7256 24 -94.7256 25 -93.9057 26 -93.9057 27 -93.6740 28 -93.6740 29 -93.3599 30 -93.3599 31 -93.3599 32 -93.3599 33 -74.3029 34 -74.3029 35 -74.3029 36 -74.3029 37 -74.4627 38 -74.4627 39 -74.4627 40 -74.4627 41 -74.5139 42 -74.5139 43 -74.5139 44 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----------------------------------------------------------------------------------------------- -.566E-10 -.194E-09 -.407E-10 0.226E-12 0.661E-14 -.384E-12 -.294E-13 0.000E+00 0.302E-13 -.700E-12 0.361E-10 0.311E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.33768 -0.00000 4.05217 0.022631 0.000000 0.003893 5.64127 -0.00000 5.56568 -0.022631 0.000000 -0.003893 3.08203 -0.00000 8.97538 -0.023862 0.000000 -0.027820 15.89692 -0.00000 0.64248 0.023862 0.000000 0.027820 22.93410 5.02716 8.18106 -0.042889 -0.032739 0.021543 15.79837 5.02716 1.51191 0.042889 -0.032739 -0.021543 5.92161 3.18553 1.47436 0.042889 0.032739 -0.021543 13.05734 3.18553 8.14350 -0.042889 0.032739 0.021543 9.48947 -0.00000 4.80893 0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 -0.000000 4.55109 4.10634 4.79015 0.000000 0.000000 -0.000000 14.42785 4.10634 4.82771 0.000000 0.000000 -0.000000 19.55895 4.07865 2.43841 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19.74798 6.55699 2.01743 -0.102197 -0.161907 0.315947 18.98449 6.55699 7.67554 0.102197 -0.161907 -0.315947 9.10772 1.65570 7.63798 0.102197 0.161907 -0.315947 9.87122 1.65570 1.97987 -0.102197 0.161907 0.315947 20.51876 1.76624 6.28146 0.084727 -0.086348 0.009083 18.21371 1.76624 3.41151 -0.084727 -0.086348 -0.009083 8.33695 6.44645 3.37395 -0.084727 0.086348 -0.009083 10.64200 6.44645 6.24391 0.084727 0.086348 0.009083 19.03988 1.64371 6.75220 -0.066986 0.118231 0.307946 19.69259 1.64371 2.94077 0.066986 0.118231 -0.307946 9.81583 6.56898 2.90322 0.066986 -0.118231 -0.307946 9.16312 6.56898 6.71464 -0.066986 -0.118231 0.307946 3.68821 2.08232 3.13615 0.052336 0.044548 0.067792 15.29073 2.08232 6.48171 -0.052336 0.044548 -0.067792 25.16750 6.13037 6.51927 -0.052336 -0.044548 -0.067792 13.56497 6.13037 3.17371 0.052336 -0.044548 0.067792 22.54922 3.32070 2.88314 -0.131107 0.019712 -0.068034 16.18325 3.32070 6.80983 0.131107 0.019712 0.068034 6.30648 4.89199 6.77227 0.131107 -0.019712 0.068034 12.67246 4.89199 2.84559 -0.131107 -0.019712 -0.068034 13.03683 -0.00000 7.74453 0.036504 0.000000 -0.181591 5.94211 -0.00000 1.87333 -0.036504 0.000000 0.181591 12.13939 -0.00000 9.04309 -0.090403 0.000000 0.093638 6.83955 -0.00000 0.57477 0.090403 0.000000 -0.093638 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.2574999653 eV energy without entropy= -675.2574999653 energy(sigma->0) = -675.25749997 d Force = 0.1049896E+00[ 0.892E-01, 0.121E+00] d Energy = 0.1144671E+00-0.948E-02 d Force =-0.1674047E+02[-0.168E+02,-0.167E+02] d Ewald =-0.2994867E+02 0.132E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.114467 1 .order -0.113259 -0.128903 -0.097616 (g-gl).g = 0.417E+00 g.g = 0.416E+00 gl.gl = 0.361E+00 g(Force) = 0.402E+00 g(Stress)= 0.146E-01 ortho =-0.469E-02 gamma = 1.15348 trial = 0.31364 opt step = 1.25456 (harmonic = 1.29219) maximal distance =0.06274426 next E = -675.408573 (d E = -0.26554) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1392535E+00 (-0.8715871E+01) number of electron 560.0000197 magnetization augmentation part 35.3155366 magnetization free energy = -0.675397165383E+03 energy without entropy= -0.675397165383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.5785148E-01 (-0.2042033E+00) number of electron 560.0000197 magnetization augmentation part 35.1390872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0771 1.0771 free energy = -0.675455016860E+03 energy without entropy= -0.675455016860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2654766E-01 (-0.7898615E-02) number of electron 560.0000197 magnetization augmentation part 35.0966405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3014 1.0561 1.5468 free energy = -0.675428469202E+03 energy without entropy= -0.675428469202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3221451E-02 (-0.2463092E-02) number of electron 560.0000197 magnetization augmentation part 35.1297683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3623 1.9928 1.0471 1.0471 free energy = -0.675425247751E+03 energy without entropy= -0.675425247751E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) :-0.3028013E-04 (-0.3556086E-03) number of electron 560.0000197 magnetization augmentation part 35.1297683 magnetization free energy = -0.675425278032E+03 energy without entropy= -0.675425278032E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4697 2 -35.4697 3 -35.1261 4 -35.1261 5 -35.1256 6 -35.1256 7 -35.1256 8 -35.1256 9 -39.5851 10 -39.6910 11 -39.2404 12 -39.2404 13 -39.1029 14 -39.1029 15 -39.1029 16 -39.1029 17 -95.0225 18 -95.0225 19 -95.0225 20 -95.0225 21 -94.7772 22 -94.7773 23 -94.7772 24 -94.7773 25 -93.9205 26 -93.9205 27 -93.7098 28 -93.7098 29 -93.3691 30 -93.3691 31 -93.3691 32 -93.3691 33 -74.3154 34 -74.3153 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-0.021475 0.019950 12.67071 4.92497 2.84303 -0.022869 -0.021475 -0.019950 13.04902 -0.00000 7.73583 -0.137790 0.000000 -0.032130 5.93431 -0.00000 1.88607 0.137790 0.000000 0.032130 12.14130 -0.00000 9.05095 0.014592 0.000000 -0.069079 6.84203 -0.00000 0.57095 -0.014592 0.000000 0.069079 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.4252780316 eV energy without entropy= -675.4252780316 energy(sigma->0) = -675.42527803 d Force = 0.1439093E+00[ 0.201E-01, 0.268E+00] d Energy = 0.1677781E+00-0.239E-01 d Force =-0.5062108E+02[-0.508E+02,-0.504E+02] d Ewald =-0.9006610E+02 0.394E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9137280E-01 (-0.1183237E+01) number of electron 560.0000186 magnetization augmentation part 35.1577479 magnetization free energy = -0.675516620547E+03 energy without entropy= -0.675516620547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1585867E-01 (-0.2858082E-01) number of electron 560.0000186 magnetization augmentation part 35.1184559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1301 1.1301 free energy = -0.675532479214E+03 energy without entropy= -0.675532479214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3494367E-02 (-0.9075989E-03) number of electron 560.0000186 magnetization augmentation part 35.1031668 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5484 1.0853 2.0115 free energy = -0.675528984847E+03 energy without entropy= -0.675528984847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7866359E-03 (-0.4009894E-03) number of electron 560.0000186 magnetization augmentation part 35.1031668 magnetization free energy = -0.675528198211E+03 energy without entropy= -0.675528198211E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4875 2 -35.4875 3 -35.1400 4 -35.1400 5 -35.1466 6 -35.1466 7 -35.1466 8 -35.1466 9 -39.5843 10 -39.6638 11 -39.2648 12 -39.2648 13 -39.0951 14 -39.0951 15 -39.0951 16 -39.0951 17 -95.0346 18 -95.0346 19 -95.0346 20 -95.0346 21 -94.8056 22 -94.8056 23 -94.8056 24 -94.8056 25 -93.9283 26 -93.9283 27 -93.7413 28 -93.7413 29 -93.3762 30 -93.3761 31 -93.3762 32 -93.3761 33 -74.3566 34 -74.3565 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0.093643 0.045410 19.74932 6.55342 2.07199 0.053786 -0.133722 0.175893 18.97976 6.55342 7.62069 -0.053786 -0.133722 -0.175893 9.10342 1.70870 7.58492 -0.053786 0.133722 -0.175893 9.87297 1.70870 2.03622 0.053786 0.133722 0.175893 20.50294 1.77808 6.28108 0.156389 -0.036839 -0.000302 18.22614 1.77808 3.41160 -0.156389 -0.036839 0.000302 8.34979 6.48404 3.37583 -0.156389 0.036839 0.000302 10.62660 6.48404 6.24531 0.156389 0.036839 -0.000302 19.04091 1.71364 6.79705 -0.122837 -0.031867 0.279667 19.68817 1.71364 2.89562 0.122837 -0.031867 -0.279667 9.81182 6.54849 2.85986 0.122837 0.031867 -0.279667 9.16457 6.54849 6.76129 -0.122837 0.031867 0.279667 3.68789 2.09895 3.14502 0.078179 -0.044610 0.050037 15.28850 2.09895 6.47613 -0.078179 -0.044610 -0.050037 25.16485 6.16318 6.51189 -0.078179 0.044610 -0.050037 13.56423 6.16318 3.18078 0.078179 0.044610 0.050037 22.54095 3.32580 2.87694 -0.021631 0.018418 -0.018112 16.18813 3.32580 6.81574 0.021631 0.018418 0.018112 6.31178 4.93633 6.77997 0.021631 -0.018418 0.018112 12.66461 4.93633 2.84117 -0.021631 -0.018418 -0.018112 13.04553 -0.00000 7.73143 -0.058464 0.000000 -0.010881 5.93085 -0.00000 1.88972 0.058464 0.000000 0.010881 12.13661 -0.00000 9.05101 0.065660 0.000000 -0.032545 6.83978 -0.00000 0.57013 -0.065660 0.000000 0.032545 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.5281982110 eV energy without entropy= -675.5281982110 energy(sigma->0) = -675.52819821 d Force = 0.9562638E-01[ 0.634E-01, 0.128E+00] d Energy = 0.1029202E+00-0.729E-02 d Force = 0.3900351E+01[ 0.379E+01, 0.401E+01] d Ewald =-0.7606193E+01 0.115E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.102920 1 .order -0.101448 -0.136623 -0.066273 (g-gl).g = 0.555E+00 g.g = 0.595E+00 gl.gl = 0.416E+00 g(Force) = 0.577E+00 g(Stress)= 0.183E-01 ortho = 0.389E-01 gamma = 1.33322 trial = 0.21107 opt step = 0.40991 (harmonic = 0.40991) maximal distance =0.02717929 next E = -675.557942 (d E = -0.13266) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2365358E-01 (-0.1051366E+01) number of electron 560.0000188 magnetization augmentation part 35.1338347 magnetization free energy = -0.675552638430E+03 energy without entropy= -0.675552638430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1411331E-01 (-0.2574031E-01) number of electron 560.0000188 magnetization augmentation part 35.0956214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1457 1.1457 free energy = -0.675566751743E+03 energy without entropy= -0.675566751743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3164288E-02 (-0.8351493E-03) number of electron 560.0000188 magnetization augmentation part 35.0810460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5334 1.0784 1.9884 free energy = -0.675563587455E+03 energy without entropy= -0.675563587455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.7533577E-03 (-0.3447600E-03) number of electron 560.0000188 magnetization augmentation part 35.0810460 magnetization free energy = -0.675562834097E+03 energy without entropy= -0.675562834097E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5096 2 -35.5096 3 -35.1521 4 -35.1521 5 -35.1716 6 -35.1716 7 -35.1716 8 -35.1716 9 -39.5918 10 -39.6223 11 -39.2953 12 -39.2953 13 -39.0824 14 -39.0824 15 -39.0824 16 -39.0824 17 -95.0452 18 -95.0452 19 -95.0452 20 -95.0452 21 -94.8236 22 -94.8236 23 -94.8236 24 -94.8236 25 -93.9376 26 -93.9376 27 -93.7655 28 -93.7655 29 -93.3878 30 -93.3878 31 -93.3878 32 -93.3878 33 -74.3820 34 -74.3820 35 -74.3820 36 -74.3820 37 -74.4728 38 -74.4728 39 -74.4728 40 -74.4728 41 -74.5728 42 -74.5728 43 -74.5728 44 -74.5728 45 -74.6340 46 -74.6340 47 -74.6340 48 -74.6340 49 -74.4299 50 -74.4299 51 -74.4299 52 -74.4299 53 -74.5072 54 -74.5072 55 -74.5072 56 -74.5072 57 -74.6658 58 -74.6658 59 -74.6658 60 -74.6658 61 -74.2167 62 -74.2167 63 -74.2167 64 -74.2167 65 -76.4804 66 -76.4804 67 -75.9111 68 -75.9111 69 -75.3921 70 -75.3922 71 -75.3921 72 -75.3922 73 -74.9459 74 -74.9459 75 -74.9459 76 -74.9459 77 -75.3681 78 -75.3681 79 -75.3681 80 -75.3681 81 -75.3133 82 -75.3133 83 -75.3133 84 -75.3133 85 -75.5457 86 -75.5457 87 -39.6024 88 -39.6024 89 -40.5268 90 -40.5268 91 -38.4811 92 -38.4811 93 -40.1964 94 -40.1964 95 -38.5260 96 -38.5261 97 -38.5260 98 -38.5261 99 -38.9351 100 -38.9351 101 -38.9351 102 -38.9351 103 -38.2100 104 -38.2100 105 -38.2100 106 -38.2100 107 -38.9224 108 -38.9224 109 -38.9224 110 -38.9224 111 -38.9016 112 -38.9018 113 -38.9016 114 -38.9018 115 -39.2627 116 -39.2626 117 -39.2627 118 -39.2626 119 -38.7775 120 -38.7774 121 -38.7775 122 -38.7774 123 -38.5683 124 -38.5685 125 -38.5683 126 -38.5685 127 -38.9286 128 -38.9286 129 -39.0813 130 -39.0813 E-fermi : -0.3070 XC(G=0): -8.4371 alpha+bet : -7.5473 Fermi energy: -0.3069527799 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2283 2.00000 2 -28.2283 2.00000 3 -27.9016 2.00000 4 -27.9011 2.00000 5 -27.8947 2.00000 6 -27.8944 2.00000 7 -27.8881 2.00000 8 -27.8879 2.00000 9 -23.4159 2.00000 10 -23.4069 2.00000 11 -23.3570 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5.49342 4.67221 0.227156 -0.028419 0.143980 7.57215 2.78150 4.63717 0.227156 0.028419 0.143980 11.39770 2.78150 4.98327 -0.227156 0.028419 -0.143980 17.01312 2.76206 9.47643 0.375455 -0.260753 0.048288 21.70333 2.76206 0.21411 -0.375455 -0.260753 -0.048288 11.83003 5.51287 0.17906 -0.375455 0.260753 -0.048288 7.13982 5.51287 9.44138 0.375455 0.260753 0.048288 3.95838 -0.00000 2.62876 -0.029452 0.000000 0.027304 15.01147 -0.00000 6.99167 0.029452 0.000000 -0.027304 2.22539 -0.00000 5.94476 -0.091557 0.000000 -0.011523 16.74446 -0.00000 3.67568 0.091557 0.000000 0.011523 23.16214 6.48282 1.37860 0.022693 0.050450 0.001986 15.55431 6.48282 8.31194 -0.022693 0.050450 -0.001986 5.68101 1.79211 8.27689 -0.022693 -0.050450 -0.001986 13.28884 1.79211 1.34355 0.022693 -0.050450 0.001986 20.46654 3.80860 8.82319 0.030449 0.056080 -0.047791 18.24991 3.80860 0.86734 -0.030449 0.056080 0.047791 8.37661 4.46633 0.83229 -0.030449 -0.056080 0.047791 10.59324 4.46633 8.78814 0.030449 -0.056080 -0.047791 20.84702 4.48268 4.03524 0.003551 -0.015621 -0.076216 17.86943 4.48268 5.65530 -0.003551 -0.015621 0.076216 7.99613 3.79225 5.62025 -0.003551 0.015621 0.076216 10.97372 3.79225 4.00019 0.003551 0.015621 -0.076216 20.71314 5.18021 6.36041 0.179284 0.067759 0.048489 18.00331 5.18021 3.33012 -0.179284 0.067759 -0.048489 8.13001 3.09472 3.29507 -0.179284 -0.067759 -0.048489 10.83984 3.09472 6.32537 0.179284 -0.067759 0.048489 20.82826 6.85950 4.59954 0.183004 0.000276 0.040787 17.88819 6.85950 5.09100 -0.183004 0.000276 -0.040787 8.01489 1.41543 5.05595 -0.183004 -0.000276 -0.040787 10.95496 1.41543 4.56449 0.183004 -0.000276 0.040787 20.41800 1.42260 9.30895 0.144999 0.037822 0.065597 18.29845 1.42260 0.38158 -0.144999 0.037822 -0.065597 8.42515 6.85232 0.34653 -0.144999 -0.037822 -0.065597 10.54470 6.85232 9.27390 0.144999 -0.037822 0.065597 21.14959 3.04281 1.58335 0.132564 0.023167 0.081621 17.56686 3.04281 8.10719 -0.132564 0.023167 -0.081621 7.69356 5.23211 8.07214 -0.132564 -0.023167 -0.081621 11.27629 5.23211 1.54830 0.132564 -0.023167 0.081621 22.76646 5.51965 5.10148 -0.152350 0.082219 0.104347 15.95000 5.51965 4.58906 0.152350 0.082219 -0.104347 6.07669 2.75527 4.55401 0.152350 -0.082219 -0.104347 12.89315 2.75527 5.06643 -0.152350 -0.082219 0.104347 3.42838 2.73757 0.17649 0.060485 -0.039377 0.059641 15.54147 2.73757 9.44395 -0.060485 -0.039377 -0.059641 25.41477 5.53735 9.47900 -0.060485 0.039377 -0.059641 13.30168 5.53735 0.21154 0.060485 0.039377 0.059641 0.64430 -0.00000 2.10615 0.108954 0.000000 0.039762 18.32555 -0.00000 7.51429 -0.108954 0.000000 -0.039762 9.79913 -0.00000 6.96128 0.055181 0.000000 0.121244 9.17072 -0.00000 2.65915 -0.055181 0.000000 -0.121244 3.69509 2.85917 6.25938 -0.121836 -0.133797 -0.061129 15.27476 2.85917 3.36106 0.121836 -0.133797 0.061129 25.14806 5.41576 3.39610 0.121836 0.133797 0.061129 13.56839 5.41576 6.29443 -0.121836 0.133797 -0.061129 20.14274 5.86740 1.51379 -0.013043 -0.021350 0.047834 18.57371 5.86740 8.17675 0.013043 -0.021350 -0.047834 8.70040 2.40752 8.14170 0.013043 0.021350 -0.047834 10.26944 2.40752 1.47874 -0.013043 0.021350 0.047834 19.66206 2.30650 6.33161 0.097380 -0.245392 0.033680 19.05439 2.30650 3.35893 -0.097380 -0.245392 -0.033680 9.18109 5.96842 3.32388 -0.097380 0.245392 -0.033680 9.78876 5.96842 6.29656 0.097380 0.245392 0.033680 3.62407 3.08183 3.26514 -0.033905 -0.000545 0.013325 15.34578 3.08183 6.35530 0.033905 -0.000545 -0.013325 25.21908 5.19309 6.39034 0.033905 0.000545 -0.013325 13.49737 5.19309 3.30019 -0.033905 0.000545 0.013325 12.10972 -0.00000 8.06825 0.020099 0.000000 0.054060 6.86013 -0.00000 1.55219 -0.020099 0.000000 -0.054060 1.61377 -0.00000 2.31149 0.012752 0.000000 -0.003376 17.35608 -0.00000 7.30895 -0.012752 0.000000 0.003376 0.16966 -0.00000 2.95423 0.038175 0.000000 0.223407 18.80019 -0.00000 6.66621 -0.038175 0.000000 -0.223407 10.74240 -0.00000 7.35400 0.025634 0.000000 -0.127654 8.22745 -0.00000 2.26644 -0.025634 0.000000 0.127654 9.21890 -0.00000 7.74171 -0.172702 0.000000 -0.024569 9.75095 -0.00000 1.87873 0.172702 0.000000 0.024569 4.33341 2.50774 6.94528 0.150257 0.048901 0.088625 14.63644 2.50774 2.67516 -0.150257 0.048901 -0.088625 24.50974 5.76719 2.71020 -0.150257 -0.048901 -0.088625 14.20671 5.76719 6.98033 0.150257 -0.048901 0.088625 3.12900 2.07799 6.03899 0.042817 0.130574 -0.041966 15.84085 2.07799 3.58145 -0.042817 0.130574 0.041966 25.71415 6.19693 3.61650 -0.042817 -0.130574 0.041966 13.00230 6.19693 6.07403 0.042817 -0.130574 -0.041966 21.11440 6.07245 1.44483 -0.039640 -0.088310 0.069514 17.60205 6.07245 8.24570 0.039640 -0.088310 -0.069514 7.72875 2.20247 8.21065 0.039640 0.088310 -0.069514 11.24110 2.20247 1.40978 -0.039640 0.088310 0.069514 19.74421 6.55233 2.08388 0.031825 -0.016362 0.229894 18.97224 6.55233 7.60666 -0.031825 -0.016362 -0.229894 9.09894 1.72260 7.57161 -0.031825 0.016362 -0.229894 9.87091 1.72260 2.04883 0.031825 0.016362 0.229894 20.49697 1.77905 6.27971 -0.159123 0.187511 0.014265 18.21948 1.77905 3.41083 0.159123 0.187511 -0.014265 8.34618 6.49588 3.37578 0.159123 -0.187511 -0.014265 10.62367 6.49588 6.24466 -0.159123 -0.187511 0.014265 19.03346 1.72825 6.80840 -0.016904 0.065370 0.183134 19.68299 1.72825 2.88213 0.016904 0.065370 -0.183134 9.80969 6.54667 2.84708 0.016904 -0.065370 -0.183134 9.16016 6.54667 6.77336 -0.016904 -0.065370 0.183134 3.68721 2.10276 3.14696 0.074228 -0.045919 0.045745 15.28264 2.10276 6.47348 -0.074228 -0.045919 -0.045745 25.15594 6.17216 6.50852 -0.074228 0.045919 -0.045745 13.56051 6.17216 3.18201 0.074228 0.045919 0.045745 22.53216 3.32789 2.87446 -0.023574 0.015007 -0.017508 16.18429 3.32789 6.81607 0.023574 0.015007 0.017508 6.31099 4.94703 6.78102 0.023574 -0.015007 0.017508 12.65886 4.94703 2.83941 -0.023574 -0.015007 -0.017508 13.04225 -0.00000 7.72728 0.019263 0.000000 0.007734 5.92760 -0.00000 1.89316 -0.019263 0.000000 -0.007734 12.13219 -0.00000 9.05107 0.113928 0.000000 0.003092 6.83766 -0.00000 0.56937 -0.113928 0.000000 -0.003092 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.5628340975 eV energy without entropy= -675.5628340975 energy(sigma->0) = -675.56283410 d Force = 0.3262902E-01[ 0.555E-02, 0.597E-01] d Energy = 0.3463589E-01-0.201E-02 d Force = 0.3464091E+01[ 0.336E+01, 0.357E+01] d Ewald =-0.7392844E+01 0.109E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4588440E-01 (-0.3843796E+00) number of electron 560.0000174 magnetization augmentation part 35.0747225 magnetization free energy = -0.675609471851E+03 energy without entropy= -0.675609471851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3584055E-02 (-0.8970949E-02) number of electron 560.0000175 magnetization augmentation part 35.0971754 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0376 1.0376 free energy = -0.675613055906E+03 energy without entropy= -0.675613055906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1037088E-02 (-0.3981143E-03) number of electron 560.0000175 magnetization augmentation part 35.1012356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3319 1.2074 1.4565 free energy = -0.675612018817E+03 energy without entropy= -0.675612018817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.2644065E-03 (-0.1014636E-03) number of electron 560.0000175 magnetization augmentation part 35.1012356 magnetization free energy = -0.675611754411E+03 energy without entropy= -0.675611754411E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5104 2 -35.5104 3 -35.1483 4 -35.1483 5 -35.1662 6 -35.1662 7 -35.1662 8 -35.1662 9 -39.5958 10 -39.6242 11 -39.2934 12 -39.2934 13 -39.0644 14 -39.0644 15 -39.0644 16 -39.0644 17 -95.0434 18 -95.0434 19 -95.0434 20 -95.0434 21 -94.8289 22 -94.8289 23 -94.8289 24 -94.8289 25 -93.9351 26 -93.9351 27 -93.7542 28 -93.7542 29 -93.3900 30 -93.3899 31 -93.3900 32 -93.3899 33 -74.3854 34 -74.3854 35 -74.3854 36 -74.3854 37 -74.4759 38 -74.4759 39 -74.4759 40 -74.4759 41 -74.5616 42 -74.5616 43 -74.5616 44 -74.5616 45 -74.6464 46 -74.6464 47 -74.6464 48 -74.6464 49 -74.4594 50 -74.4594 51 -74.4594 52 -74.4594 53 -74.5079 54 -74.5079 55 -74.5079 56 -74.5079 57 -74.6537 58 -74.6537 59 -74.6537 60 -74.6537 61 -74.1977 62 -74.1977 63 -74.1977 64 -74.1977 65 -76.4495 66 -76.4495 67 -75.8932 68 -75.8932 69 -75.3935 70 -75.3935 71 -75.3935 72 -75.3935 73 -74.9407 74 -74.9407 75 -74.9407 76 -74.9407 77 -75.3579 78 -75.3579 79 -75.3579 80 -75.3579 81 -75.3029 82 -75.3029 83 -75.3029 84 -75.3029 85 -75.5315 86 -75.5315 87 -39.5724 88 -39.5724 89 -40.4750 90 -40.4750 91 -38.4898 92 -38.4898 93 -40.2011 94 -40.2011 95 -38.5256 96 -38.5258 97 -38.5256 98 -38.5258 99 -38.9720 100 -38.9721 101 -38.9720 102 -38.9721 103 -38.2088 104 -38.2088 105 -38.2088 106 -38.2088 107 -38.9241 108 -38.9240 109 -38.9241 110 -38.9240 111 -38.8975 112 -38.8977 113 -38.8975 114 -38.8977 115 -39.2228 116 -39.2227 117 -39.2228 118 -39.2227 119 -38.7691 120 -38.7690 121 -38.7691 122 -38.7690 123 -38.5641 124 -38.5643 125 -38.5641 126 -38.5643 127 -38.9381 128 -38.9381 129 -39.0914 130 -39.0914 E-fermi : -0.3047 XC(G=0): -8.4397 alpha+bet : -7.5525 Fermi energy: -0.3047221831 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2281 2.00000 2 -28.2281 2.00000 3 -27.8956 2.00000 4 -27.8951 2.00000 5 -27.8886 2.00000 6 -27.8883 2.00000 7 -27.8833 2.00000 8 -27.8832 2.00000 9 -23.4221 2.00000 10 -23.4130 2.00000 11 -23.3628 2.00000 12 -23.3600 2.00000 13 -23.1894 2.00000 14 -23.1833 2.00000 15 -23.1369 2.00000 16 -23.1316 2.00000 17 -21.1357 2.00000 18 -21.1261 2.00000 19 -20.7384 2.00000 20 -20.7268 2.00000 21 -20.1033 2.00000 22 -20.0810 2.00000 23 -20.0747 2.00000 24 -20.0573 2.00000 25 -20.0471 2.00000 26 -20.0206 2.00000 27 -20.0175 2.00000 28 -20.0115 2.00000 29 -19.9921 2.00000 30 -19.9868 2.00000 31 -19.9242 2.00000 32 -19.9240 2.00000 33 -19.8761 2.00000 34 -19.8718 2.00000 35 -19.6895 2.00000 36 -19.6488 2.00000 37 -19.6125 2.00000 38 -19.5707 2.00000 39 -19.2729 2.00000 40 -19.2249 2.00000 41 -19.2040 2.00000 42 -19.1996 2.00000 43 -19.1833 2.00000 44 -19.1812 2.00000 45 -19.1644 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2.00000 146 -6.0581 2.00000 147 -5.9524 2.00000 148 -5.9193 2.00000 149 -5.9178 2.00000 150 -5.8485 2.00000 151 -5.7697 2.00000 152 -5.6924 2.00000 153 -5.5376 2.00000 154 -5.5141 2.00000 155 -5.2245 2.00000 156 -5.1814 2.00000 157 -5.1719 2.00000 158 -4.9665 2.00000 159 -4.9366 2.00000 160 -4.9177 2.00000 161 -4.9168 2.00000 162 -4.7294 2.00000 163 -4.6917 2.00000 164 -4.6442 2.00000 165 -4.5964 2.00000 166 -4.4444 2.00000 167 -4.3681 2.00000 168 -4.2249 2.00000 169 -4.1535 2.00000 170 -4.0695 2.00000 171 -3.7595 2.00000 172 -3.7552 2.00000 173 -3.6683 2.00000 174 -3.6620 2.00000 175 -3.6580 2.00000 176 -3.5589 2.00000 177 -3.5432 2.00000 178 -3.4981 2.00000 179 -3.4653 2.00000 180 -3.4556 2.00000 181 -3.3910 2.00000 182 -3.3802 2.00000 183 -3.3543 2.00000 184 -3.3346 2.00000 185 -3.2730 2.00000 186 -3.2552 2.00000 187 -3.2540 2.00000 188 -3.2301 2.00000 189 -3.2151 2.00000 190 -3.1743 2.00000 191 -3.1081 2.00000 192 -3.1031 2.00000 193 -3.0876 2.00000 194 -3.0837 2.00000 195 -3.0239 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5.87002 1.51636 -0.020105 -0.049793 0.022155 18.55590 5.87002 8.16901 0.020105 -0.049793 -0.022155 8.69173 2.40970 8.13444 0.020105 0.049793 -0.022155 10.26012 2.40970 1.48179 -0.020105 0.049793 0.022155 19.64431 2.31166 6.33133 0.012561 -0.254764 0.071468 19.03590 2.31166 3.35404 -0.012561 -0.254764 -0.071468 9.17172 5.96807 3.31947 -0.012561 0.254764 -0.071468 9.78013 5.96807 6.29676 0.012561 0.254764 0.071468 3.62019 3.08325 3.26304 -0.009487 -0.009951 0.031729 15.33167 3.08325 6.35319 0.009487 -0.009951 -0.031729 25.19584 5.19648 6.38776 0.009487 0.009951 -0.031729 13.48436 5.19648 3.29761 -0.009487 0.009951 0.031729 12.10126 -0.00000 8.06633 -0.053953 0.000000 0.000913 6.85060 -0.00000 1.54990 0.053953 0.000000 -0.000913 1.61689 -0.00000 2.31221 0.001207 0.000000 0.010432 17.33497 -0.00000 7.30402 -0.001207 0.000000 -0.010432 0.17208 -0.00000 2.95937 0.075367 0.000000 0.181803 18.77977 -0.00000 6.65685 -0.075367 0.000000 -0.181803 10.73272 -0.00000 7.35581 0.095553 0.000000 -0.097245 8.21914 -0.00000 2.26042 -0.095553 0.000000 0.097245 9.20820 -0.00000 7.73537 -0.233115 0.000000 0.079445 9.74365 -0.00000 1.88086 0.233115 0.000000 -0.079445 4.33014 2.51010 6.94325 0.145033 0.050845 0.082888 14.62172 2.51010 2.67297 -0.145033 0.050845 -0.082888 24.48589 5.76963 2.70755 -0.145033 -0.050845 -0.082888 14.19431 5.76963 6.97783 0.145033 -0.050845 0.082888 3.12862 2.08078 6.03601 -0.029956 0.040462 -0.068260 15.82324 2.08078 3.58021 0.029956 0.040462 0.068260 25.68741 6.19895 3.61478 0.029956 -0.040462 0.068260 12.99279 6.19895 6.07059 -0.029956 -0.040462 -0.068260 21.09584 6.07368 1.44469 -0.034858 -0.074360 0.075516 17.58436 6.07368 8.24069 0.034858 -0.074360 -0.075516 7.72019 2.20605 8.20611 0.034858 0.074360 -0.075516 11.23167 2.20605 1.41011 -0.034858 0.074360 0.075516 19.72687 6.54963 2.09241 0.028958 0.027731 0.237804 18.95333 6.54963 7.59297 -0.028958 0.027731 -0.237804 9.08916 1.73010 7.55839 -0.028958 -0.027731 -0.237804 9.86270 1.73010 2.05783 0.028958 -0.027731 0.237804 20.47624 1.78135 6.27657 -0.129474 0.171468 0.013276 18.20396 1.78135 3.40880 0.129474 0.171468 -0.013276 8.33978 6.49838 3.37423 0.129474 -0.171468 -0.013276 10.61207 6.49838 6.24200 -0.129474 -0.171468 0.013276 19.01472 1.73674 6.81425 0.028612 0.087106 0.141353 19.66548 1.73674 2.87112 -0.028612 0.087106 -0.141353 9.80131 6.54298 2.83655 -0.028612 -0.087106 -0.141353 9.15055 6.54298 6.77968 0.028612 -0.087106 0.141353 3.68493 2.10374 3.14737 0.065545 -0.032202 0.040099 15.26692 2.10374 6.46885 -0.065545 -0.032202 -0.040099 25.13109 6.17599 6.50343 -0.065545 0.032202 -0.040099 13.54911 6.17599 3.18195 0.065545 0.032202 0.040099 22.50999 3.32829 2.87162 -0.036181 0.009802 -0.030475 16.17021 3.32829 6.81375 0.036181 0.009802 0.030475 6.30604 4.95144 6.77918 0.036181 -0.009802 0.030475 12.64581 4.95144 2.83705 -0.036181 -0.009802 -0.030475 13.03079 -0.00000 7.72199 0.081400 0.000000 0.009919 5.92107 -0.00000 1.89423 -0.081400 0.000000 -0.009919 12.12191 -0.00000 9.04759 0.136079 0.000000 0.065499 6.82994 -0.00000 0.56864 -0.136079 0.000000 -0.065499 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.6117544105 eV energy without entropy= -675.6117544105 energy(sigma->0) = -675.61175441 d Force = 0.4164879E-01[ 0.350E-01, 0.483E-01] d Energy = 0.4892031E-01-0.727E-02 d Force = 0.9170190E+00[ 0.916E+00, 0.918E+00] d Ewald = 0.3772551E+01-0.286E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.048920 1 .order -0.048421 -0.055443 -0.041399 (g-gl).g = 0.265E+00 g.g = 0.214E+00 gl.gl = 0.595E+00 g(Force) = 0.180E+00 g(Stress)= 0.341E-01 ortho = 0.148E-01 gamma = 0.44456 trial = 0.25084 opt step = 0.99024 (harmonic = 0.99024) maximal distance =0.04017181 next E = -675.672272 (d E = -0.10944) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3584510E-01 (-0.3330052E+01) number of electron 560.0000141 magnetization augmentation part 35.0592014 magnetization free energy = -0.675647863920E+03 energy without entropy= -0.675647863920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3063285E-01 (-0.7799239E-01) number of electron 560.0000142 magnetization augmentation part 35.1199149 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0173 1.0173 free energy = -0.675678496773E+03 energy without entropy= -0.675678496773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9172324E-02 (-0.3227626E-02) number of electron 560.0000142 magnetization augmentation part 35.1271808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 1.1740 1.5142 free energy = -0.675669324449E+03 energy without entropy= -0.675669324449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2494922E-02 (-0.1067677E-02) number of electron 560.0000142 magnetization augmentation part 35.1180180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 2.1508 0.9815 0.9815 free energy = -0.675666829527E+03 energy without entropy= -0.675666829527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2405956E-03 (-0.1570574E-03) number of electron 560.0000142 magnetization augmentation part 35.1180180 magnetization free energy = -0.675666588931E+03 energy without entropy= -0.675666588931E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4991 2 -35.4991 3 -35.1320 4 -35.1320 5 -35.1318 6 -35.1317 7 -35.1318 8 -35.1317 9 -39.6277 10 -39.6746 11 -39.2734 12 -39.2734 13 -39.0255 14 -39.0255 15 -39.0255 16 -39.0255 17 -95.0415 18 -95.0415 19 -95.0415 20 -95.0415 21 -94.8586 22 -94.8587 23 -94.8586 24 -94.8587 25 -93.9137 26 -93.9137 27 -93.7163 28 -93.7163 29 -93.3804 30 -93.3804 31 -93.3804 32 -93.3804 33 -74.4145 34 -74.4145 35 -74.4145 36 -74.4145 37 -74.5138 38 -74.5138 39 -74.5138 40 -74.5138 41 -74.5366 42 -74.5366 43 -74.5366 44 -74.5366 45 -74.6954 46 -74.6954 47 -74.6954 48 -74.6954 49 -74.5759 50 -74.5759 51 -74.5759 52 -74.5759 53 -74.5244 54 -74.5244 55 -74.5244 56 -74.5244 57 -74.6018 58 -74.6018 59 -74.6018 60 -74.6018 61 -74.1314 62 -74.1314 63 -74.1314 64 -74.1314 65 -76.3848 66 -76.3848 67 -75.8603 68 -75.8603 69 -75.3890 70 -75.3890 71 -75.3890 72 -75.3890 73 -74.9422 74 -74.9423 75 -74.9422 76 -74.9423 77 -75.3262 78 -75.3262 79 -75.3262 80 -75.3262 81 -75.2703 82 -75.2703 83 -75.2703 84 -75.2703 85 -75.4930 86 -75.4930 87 -39.4937 88 -39.4937 89 -40.3458 90 -40.3458 91 -38.5202 92 -38.5202 93 -40.2297 94 -40.2297 95 -38.5069 96 -38.5070 97 -38.5069 98 -38.5070 99 -39.0693 100 -39.0693 101 -39.0693 102 -39.0693 103 -38.2108 104 -38.2109 105 -38.2108 106 -38.2109 107 -38.9383 108 -38.9380 109 -38.9383 110 -38.9380 111 -38.8933 112 -38.8935 113 -38.8933 114 -38.8935 115 -39.1196 116 -39.1196 117 -39.1196 118 -39.1196 119 -38.7367 120 -38.7366 121 -38.7367 122 -38.7366 123 -38.5428 124 -38.5430 125 -38.5428 126 -38.5430 127 -38.9584 128 -38.9584 129 -39.1174 130 -39.1174 E-fermi : -0.2991 XC(G=0): -8.4479 alpha+bet : -7.5679 Fermi energy: -0.2991445367 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2167 2.00000 2 -28.2167 2.00000 3 -27.8682 2.00000 4 -27.8675 2.00000 5 -27.8607 2.00000 6 -27.8600 2.00000 7 -27.8538 2.00000 8 -27.8538 2.00000 9 -23.4460 2.00000 10 -23.4367 2.00000 11 -23.3851 2.00000 12 -23.3821 2.00000 13 -23.1831 2.00000 14 -23.1760 2.00000 15 -23.1274 2.00000 16 -23.1215 2.00000 17 -21.0392 2.00000 18 -21.0298 2.00000 19 -20.7518 2.00000 20 -20.7407 2.00000 21 -20.0924 2.00000 22 -20.0884 2.00000 23 -20.0621 2.00000 24 -20.0299 2.00000 25 -20.0199 2.00000 26 -20.0181 2.00000 27 -20.0173 2.00000 28 -20.0154 2.00000 29 -20.0049 2.00000 30 -19.9652 2.00000 31 -19.8953 2.00000 32 -19.8942 2.00000 33 -19.8639 2.00000 34 -19.8584 2.00000 35 -19.6996 2.00000 36 -19.6630 2.00000 37 -19.6269 2.00000 38 -19.5877 2.00000 39 -19.3377 2.00000 40 -19.2848 2.00000 41 -19.2676 2.00000 42 -19.2417 2.00000 43 -19.1888 2.00000 44 -19.1815 2.00000 45 -19.1663 2.00000 46 -19.1649 2.00000 47 -19.1581 2.00000 48 -19.1288 2.00000 49 -19.1079 2.00000 50 -19.1021 2.00000 51 -19.0922 2.00000 52 -19.0848 2.00000 53 -19.0717 2.00000 54 -19.0380 2.00000 55 -18.9879 2.00000 56 -18.9702 2.00000 57 -18.9453 2.00000 58 -18.9402 2.00000 59 -18.8407 2.00000 60 -18.8373 2.00000 61 -18.7925 2.00000 62 -18.7924 2.00000 63 -13.5000 2.00000 64 -13.4993 2.00000 65 -13.2428 2.00000 66 -13.2427 2.00000 67 -13.0966 2.00000 68 -13.0938 2.00000 69 -12.9635 2.00000 70 -12.9624 2.00000 71 -11.7379 2.00000 72 -11.7375 2.00000 73 -11.7095 2.00000 74 -11.7074 2.00000 75 -11.6916 2.00000 76 -11.6913 2.00000 77 -11.4492 2.00000 78 -11.4473 2.00000 79 -11.4025 2.00000 80 -11.4022 2.00000 81 -11.3988 2.00000 82 -11.3916 2.00000 83 -11.3897 2.00000 84 -11.3802 2.00000 85 -11.3757 2.00000 86 -11.3704 2.00000 87 -11.3569 2.00000 88 -11.3543 2.00000 89 -11.3527 2.00000 90 -11.3436 2.00000 91 -11.3429 2.00000 92 -11.3366 2.00000 93 -11.3243 2.00000 94 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-6.2611 2.00000 145 -6.0889 2.00000 146 -6.0694 2.00000 147 -5.9091 2.00000 148 -5.8855 2.00000 149 -5.8576 2.00000 150 -5.8417 2.00000 151 -5.6996 2.00000 152 -5.6226 2.00000 153 -5.5193 2.00000 154 -5.4931 2.00000 155 -5.2039 2.00000 156 -5.1533 2.00000 157 -5.1529 2.00000 158 -4.9403 2.00000 159 -4.9099 2.00000 160 -4.8887 2.00000 161 -4.8869 2.00000 162 -4.7070 2.00000 163 -4.6731 2.00000 164 -4.6127 2.00000 165 -4.5794 2.00000 166 -4.4307 2.00000 167 -4.3534 2.00000 168 -4.2024 2.00000 169 -4.1142 2.00000 170 -4.0491 2.00000 171 -3.7753 2.00000 172 -3.7640 2.00000 173 -3.6714 2.00000 174 -3.6580 2.00000 175 -3.6542 2.00000 176 -3.5782 2.00000 177 -3.5562 2.00000 178 -3.5275 2.00000 179 -3.4851 2.00000 180 -3.4620 2.00000 181 -3.3856 2.00000 182 -3.3727 2.00000 183 -3.3625 2.00000 184 -3.3473 2.00000 185 -3.2928 2.00000 186 -3.2699 2.00000 187 -3.2473 2.00000 188 -3.2463 2.00000 189 -3.2303 2.00000 190 -3.1674 2.00000 191 -3.1194 2.00000 192 -3.1151 2.00000 193 -3.0993 2.00000 194 -3.0970 2.00000 195 -3.0267 2.00000 196 -3.0132 2.00000 197 -2.9740 2.00000 198 -2.9695 2.00000 199 -2.9592 2.00000 200 -2.9319 2.00000 201 -2.8797 2.00000 202 -2.8163 2.00000 203 -2.7817 2.00000 204 -2.7689 2.00000 205 -2.7131 2.00000 206 -2.6943 2.00000 207 -2.6896 2.00000 208 -2.6846 2.00000 209 -2.6323 2.00000 210 -2.5873 2.00000 211 -2.5658 2.00000 212 -2.5502 2.00000 213 -2.5163 2.00000 214 -2.5140 2.00000 215 -2.4839 2.00000 216 -2.4763 2.00000 217 -2.4378 2.00000 218 -2.3639 2.00000 219 -2.3589 2.00000 220 -2.3449 2.00000 221 -2.3188 2.00000 222 -2.3005 2.00000 223 -2.2723 2.00000 224 -2.1843 2.00000 225 -2.0300 2.00000 226 -2.0245 2.00000 227 -2.0199 2.00000 228 -1.9961 2.00000 229 -1.8165 2.00000 230 -1.8124 2.00000 231 -1.8030 2.00000 232 -1.7837 2.00000 233 -1.7247 2.00000 234 -1.7045 2.00000 235 -1.6912 2.00000 236 -1.6874 2.00000 237 -1.6611 2.00000 238 -1.6372 2.00000 239 -1.5993 2.00000 240 -1.5677 2.00000 241 -1.5500 2.00000 242 -1.5218 2.00000 243 -1.4588 2.00000 244 -1.4546 2.00000 245 -1.3617 2.00000 246 -1.3210 2.00000 247 -1.3076 2.00000 248 -1.2980 2.00000 249 -1.2156 2.00000 250 -1.2124 2.00000 251 -1.1903 2.00000 252 -1.1756 2.00000 253 -1.1572 2.00000 254 -1.1212 2.00000 255 -1.1190 2.00000 256 -1.0854 2.00000 257 -1.0794 2.00000 258 -1.0716 2.00000 259 -1.0400 2.00000 260 -1.0373 2.00000 261 -1.0029 2.00000 262 -1.0022 2.00000 263 -0.9900 2.00000 264 -0.9707 2.00000 265 -0.9390 2.00000 266 -0.9049 2.00000 267 -0.8998 2.00000 268 -0.8720 2.00000 269 -0.8542 2.00000 270 -0.8500 2.00000 271 -0.8394 2.00000 272 -0.8243 2.00000 273 -0.8043 2.00000 274 -0.7997 2.00000 275 -0.7148 2.00000 276 -0.6930 2.00000 277 -0.6654 2.00000 278 -0.6586 2.00000 279 -0.6258 2.00000 280 -0.6078 2.00000 281 4.0750 0.00000 282 4.8275 0.00000 283 5.4025 0.00000 284 5.6467 0.00000 285 5.7410 0.00000 286 6.0648 0.00000 287 6.1260 0.00000 288 6.1268 0.00000 289 6.2357 0.00000 290 6.3090 0.00000 291 6.6851 0.00000 292 6.7375 0.00000 293 6.7379 0.00000 294 6.8787 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-0.266108 -0.000000 -0.012629 12.09160 -0.00000 9.03732 0.200762 -0.000000 0.253427 6.80722 -0.00000 0.56649 -0.200762 -0.000000 -0.253427 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.6665889312 eV energy without entropy= -675.6665889312 energy(sigma->0) = -675.66658893 d Force = 0.4021372E-01[-0.226E-01, 0.103E+00] d Energy = 0.5483452E-01-0.146E-01 d Force = 0.2667697E+01[ 0.266E+01, 0.268E+01] d Ewald = 0.1116121E+02-0.849E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.3330309E-01 (-0.2429908E+00) number of electron 560.0000136 magnetization augmentation part 35.0908084 magnetization free energy = -0.675700132620E+03 energy without entropy= -0.675700132620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1135506E-02 (-0.5935166E-02) number of electron 560.0000136 magnetization augmentation part 35.1173311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1322 1.1322 free energy = -0.675701268126E+03 energy without entropy= -0.675701268126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.9410909E-03 (-0.2804492E-03) number of electron 560.0000136 magnetization augmentation part 35.1173311 magnetization free energy = -0.675700327035E+03 energy without entropy= -0.675700327035E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4831 2 -35.4831 3 -35.1175 4 -35.1175 5 -35.1179 6 -35.1179 7 -35.1179 8 -35.1179 9 -39.6105 10 -39.6656 11 -39.2610 12 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6.45098 -0.036336 0.011369 -0.020782 25.03460 6.18997 6.48419 -0.036336 -0.011369 -0.020782 13.50486 6.18997 3.18188 0.036336 -0.011369 0.020782 22.42357 3.32959 2.86110 -0.039404 -0.020202 -0.055119 16.11588 3.32959 6.80498 0.039404 -0.020202 0.055119 6.28728 4.96777 6.77176 0.039404 0.020202 0.055119 12.59497 4.96777 2.82789 -0.039404 0.020202 -0.055119 12.98783 -0.00000 7.70155 0.227355 0.000000 0.028532 5.89442 -0.00000 1.89811 -0.227355 0.000000 -0.028532 12.08320 -0.00000 9.03494 0.199289 0.000000 0.211461 6.79904 -0.00000 0.56472 -0.199289 0.000000 -0.211461 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.7003270351 eV energy without entropy= -675.7003270351 energy(sigma->0) = -675.70032704 d Force = 0.3011994E-01[ 0.262E-01, 0.341E-01] d Energy = 0.3373810E-01-0.362E-02 d Force =-0.6350551E+00[-0.639E+00,-0.631E+00] d Ewald = 0.4042829E+01-0.468E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.033738 1 .order -0.033962 -0.038351 -0.029573 (g-gl).g = 0.378E+00 g.g = 0.365E+00 gl.gl = 0.214E+00 g(Force) = 0.353E+00 g(Stress)= 0.112E-01 ortho =-0.157E-01 gamma = 1.76183 trial = 0.11382 opt step = 0.45528 (harmonic = 0.49727) maximal distance =0.03804949 next E = -675.750365 (d E = -0.08378) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4804390E-01 (-0.2180087E+01) number of electron 560.0000098 magnetization augmentation part 35.0521022 magnetization free energy = -0.675749312028E+03 energy without entropy= -0.675749312028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5269742E-02 (-0.5292061E-01) number of electron 560.0000098 magnetization augmentation part 35.1310888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1228 1.1228 free energy = -0.675754581770E+03 energy without entropy= -0.675754581770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8970130E-02 (-0.2931609E-02) number of electron 560.0000098 magnetization augmentation part 35.1542523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3396 1.1615 1.5178 free energy = -0.675745611640E+03 energy without entropy= -0.675745611640E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.1630722E-02 (-0.7095264E-03) number of electron 560.0000098 magnetization augmentation part 35.1335401 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3972 2.1847 1.0035 1.0035 free energy = -0.675743980917E+03 energy without entropy= -0.675743980917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.6346057E-04 (-0.1086914E-03) number of electron 560.0000098 magnetization augmentation part 35.1335401 magnetization free energy = -0.675743917457E+03 energy without entropy= -0.675743917457E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4552 2 -35.4552 3 -35.0992 4 -35.0992 5 -35.1132 6 -35.1132 7 -35.1132 8 -35.1132 9 -39.5262 10 -39.6049 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6.21547 3.60959 0.119543 0.062054 0.086498 12.92266 6.21547 6.04428 -0.119543 0.062054 -0.086498 20.96999 6.07940 1.44850 0.005651 -0.002930 0.100255 17.46780 6.07940 8.20536 -0.005651 -0.002930 -0.100255 7.66516 2.22836 8.17202 -0.005651 0.002930 -0.100255 11.16736 2.22836 1.41517 0.005651 0.002930 0.100255 19.61042 6.53485 2.15219 0.146812 0.035726 0.064822 18.82737 6.53485 7.50167 -0.146812 0.035726 -0.064822 9.02473 1.77291 7.46834 -0.146812 -0.035726 -0.064822 9.80779 1.77291 2.11885 0.146812 -0.035726 0.064822 20.33774 1.79780 6.25684 0.083913 -0.013547 0.015497 18.10004 1.79780 3.39703 -0.083913 -0.013547 -0.015497 8.29741 6.50995 3.36369 -0.083913 0.013547 -0.015497 10.53511 6.50995 6.22350 0.083913 0.013547 0.015497 18.89399 1.79205 6.84894 -0.034551 -0.155200 0.170688 19.54379 1.79205 2.80492 0.034551 -0.155200 -0.170688 9.74116 6.51571 2.77158 0.034551 0.155200 -0.170688 9.09136 6.51571 6.81561 -0.034551 0.155200 0.170688 3.67035 2.10966 3.14895 0.020053 0.013980 0.010908 15.16217 2.10966 6.43824 -0.020053 0.013980 -0.010908 24.96481 6.19810 6.47158 -0.020053 -0.013980 -0.010908 13.47298 6.19810 3.18228 0.020053 -0.013980 0.010908 22.36040 3.32998 2.85468 0.030814 -0.062192 -0.024838 16.07739 3.32998 6.79918 -0.030814 -0.062192 0.024838 6.27475 4.97778 6.76584 -0.030814 0.062192 0.024838 12.55777 4.97778 2.82135 0.030814 0.062192 -0.024838 12.96031 -0.00000 7.68691 0.121520 0.000000 0.072329 5.87221 -0.00000 1.90028 -0.121520 0.000000 -0.072329 12.05799 -0.00000 9.02778 0.194566 0.000000 0.093271 6.77453 -0.00000 0.55941 -0.194566 0.000000 -0.093271 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.7439174567 eV energy without entropy= -675.7439174567 energy(sigma->0) = -675.74391746 d Force = 0.4447564E-01[ 0.105E-01, 0.784E-01] d Energy = 0.4359042E-01 0.885E-03 d Force =-0.1965304E+01[-0.200E+01,-0.193E+01] d Ewald = 0.1205692E+02-0.140E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.2564522E-01 (-0.1042702E+00) number of electron 560.0000090 magnetization augmentation part 35.1160994 magnetization free energy = -0.675769626142E+03 energy without entropy= -0.675769626142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.8698631E-03 (-0.2838361E-02) number of electron 560.0000090 magnetization augmentation part 35.1293356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0562 1.0562 free energy = -0.675770496005E+03 energy without entropy= -0.675770496005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3680 total energy-change (2. order) : 0.3507374E-03 (-0.1348501E-03) number of electron 560.0000090 magnetization augmentation part 35.1293356 magnetization free energy = -0.675770145268E+03 energy without entropy= -0.675770145268E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4488 2 -35.4488 3 -35.0910 4 -35.0910 5 -35.1094 6 -35.1094 7 -35.1094 8 -35.1094 9 -39.5192 10 -39.5953 11 -39.2198 12 -39.2198 13 -38.9885 14 -38.9885 15 -38.9885 16 -38.9885 17 -95.0313 18 -95.0312 19 -95.0313 20 -95.0312 21 -94.8430 22 -94.8430 23 -94.8430 24 -94.8430 25 -93.8959 26 -93.8959 27 -93.6739 28 -93.6739 29 -93.3816 30 -93.3816 31 -93.3816 32 -93.3816 33 -74.4116 34 -74.4116 35 -74.4116 36 -74.4116 37 -74.5332 38 -74.5332 39 -74.5332 40 -74.5332 41 -74.5730 42 -74.5730 43 -74.5730 44 -74.5730 45 -74.6408 46 -74.6408 47 -74.6408 48 -74.6408 49 -74.5186 50 -74.5187 51 -74.5186 52 -74.5187 53 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0.159E-10 0.257E-10 0.126E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24050 -0.00000 4.03825 0.012490 0.000000 0.026726 5.58943 -0.00000 5.54613 -0.012490 0.000000 -0.026726 3.04847 -0.00000 8.93871 0.009748 0.000000 -0.012430 15.78146 -0.00000 0.64566 -0.009748 0.000000 0.012430 22.73549 5.07314 8.15986 -0.007919 0.010637 0.021343 15.69691 5.07314 1.49136 0.007919 0.010637 -0.021343 5.89567 3.23458 1.45794 0.007919 -0.010637 -0.021343 12.93426 3.23458 8.12644 -0.007919 -0.010637 0.021343 9.41496 -0.00000 4.79219 -0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51435 4.15386 4.77548 -0.000000 0.000000 0.000000 14.31558 4.15386 4.80890 -0.000000 0.000000 0.000000 19.39829 4.13629 2.41774 -0.014534 0.015442 0.007166 19.03411 4.13629 7.23347 0.014534 0.015442 -0.007166 9.23287 4.17143 7.20006 0.014534 -0.015442 -0.007166 9.59706 4.17143 2.38432 -0.014534 -0.015442 0.007166 21.10602 5.52007 4.99279 0.149009 0.125567 0.032058 17.32638 5.52007 4.65843 -0.149009 0.125567 -0.032058 7.52515 2.78766 4.62501 -0.149009 -0.125567 -0.032058 11.30478 2.78766 4.95937 0.149009 -0.125567 0.032058 16.89181 2.75727 9.43675 -0.060311 -0.022129 -0.042882 21.54059 2.75727 0.21446 0.060311 -0.022129 0.042882 11.73936 5.55045 0.18104 0.060311 0.022129 0.042882 7.09057 5.55045 9.40334 -0.060311 0.022129 -0.042882 3.91648 -0.00000 2.62372 -0.023887 0.000000 0.054268 14.91345 -0.00000 6.96065 0.023887 0.000000 -0.054268 2.17557 -0.00000 5.91529 -0.049750 0.000000 -0.006942 16.65436 -0.00000 3.66909 0.049750 0.000000 0.006942 22.99040 6.52869 1.37114 0.013055 0.016523 0.001328 15.44200 6.52869 8.28008 -0.013055 0.016523 -0.001328 5.64076 1.77903 8.24666 -0.013055 -0.016523 -0.001328 13.18917 1.77903 1.33772 0.013055 -0.016523 0.001328 20.31859 3.80802 8.78664 -0.057794 -0.112332 0.109615 18.11381 3.80802 0.86457 0.057794 -0.112332 -0.109615 8.31257 4.49970 0.83115 0.057794 0.112332 -0.109615 10.51736 4.49970 8.75322 -0.057794 0.112332 0.109615 20.69024 4.51169 4.00381 -0.053359 0.087401 0.111607 17.74216 4.51169 5.64740 0.053359 0.087401 -0.111607 7.94093 3.79603 5.61398 0.053359 -0.087401 -0.111607 10.88900 3.79603 3.97040 -0.053359 -0.087401 0.111607 20.57258 5.21099 6.34372 -0.148729 -0.025156 0.024454 17.85982 5.21099 3.30749 0.148729 -0.025156 -0.024454 8.05858 3.09674 3.27407 0.148729 0.025156 -0.024454 10.77134 3.09674 6.31030 -0.148729 0.025156 0.024454 20.68724 6.89629 4.58691 -0.091776 -0.032309 -0.092042 17.74516 6.89629 5.06431 0.091776 -0.032309 0.092042 7.94392 1.41143 5.03089 0.091776 0.032309 0.092042 10.88601 1.41143 4.55349 -0.091776 0.032309 -0.092042 20.27219 1.41220 9.29081 -0.010786 0.115496 0.009770 18.16021 1.41220 0.36040 0.010786 0.115496 -0.009770 8.35898 6.89552 0.32698 0.010786 -0.115496 -0.009770 10.47095 6.89552 9.25739 -0.010786 -0.115496 0.009770 21.00791 3.05392 1.59027 -0.062497 -0.019534 -0.049539 17.42449 3.05392 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0.126131 -0.065552 0.086624 20.33504 1.79838 6.25523 0.021321 0.021188 0.022671 18.09736 1.79838 3.39598 -0.021321 0.021188 -0.022671 8.29612 6.50934 3.36257 -0.021321 -0.021188 -0.022671 10.53380 6.50934 6.22181 0.021321 -0.021188 0.022671 18.89118 1.79354 6.85156 -0.024034 -0.155715 0.163720 19.54122 1.79354 2.79965 0.024034 -0.155715 -0.163720 9.73999 6.51418 2.76624 0.024034 0.155715 -0.163720 9.08994 6.51418 6.81814 -0.024034 0.155715 0.163720 3.67056 2.10972 3.14872 0.020735 0.009046 0.010872 15.15937 2.10972 6.43566 -0.020735 0.009046 -0.010872 24.96061 6.19801 6.46908 -0.020735 -0.009046 -0.010872 13.47179 6.19801 3.18213 0.020735 -0.009046 0.010872 22.35696 3.32889 2.85336 0.039336 -0.063526 -0.016398 16.07545 3.32889 6.79785 -0.039336 -0.063526 0.016398 6.27421 4.97883 6.76443 -0.039336 0.063526 0.016398 12.55572 4.97883 2.81995 0.039336 0.063526 -0.016398 12.96054 -0.00000 7.68463 0.042749 0.000000 0.083115 5.86939 -0.00000 1.89975 -0.042749 0.000000 -0.083115 12.05899 -0.00000 9.02656 0.171582 0.000000 0.035707 6.77094 -0.00000 0.55782 -0.171582 0.000000 -0.035707 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.7701452679 eV energy without entropy= -675.7701452679 energy(sigma->0) = -675.77014527 d Force = 0.2627681E-01[ 0.218E-01, 0.308E-01] d Energy = 0.2622781E-01 0.490E-04 d Force = 0.1169621E+01[ 0.115E+01, 0.119E+01] d Ewald = 0.4363490E+01-0.319E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.026228 1 .order -0.026517 -0.030866 -0.022168 (g-gl).g = 0.959E-01 g.g = 0.169E+00 gl.gl = 0.365E+00 g(Force) = 0.161E+00 g(Stress)= 0.813E-02 ortho = 0.234E-02 gamma = 0.26312 trial = 0.18211 opt step = 0.64627 (harmonic = 0.64627) maximal distance =0.01623753 next E = -675.798685 (d E = -0.05477) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2217498E-01 (-0.6710480E+00) number of electron 560.0000066 magnetization augmentation part 35.0848224 magnetization free energy = -0.675792670985E+03 energy without entropy= -0.675792670985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.4574505E-02 (-0.1813351E-01) number of electron 560.0000066 magnetization augmentation part 35.1233005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0808 1.0808 free energy = -0.675797245490E+03 energy without entropy= -0.675797245490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2270608E-02 (-0.9851323E-03) number of electron 560.0000066 magnetization augmentation part 35.1315279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 1.0516 1.7237 free energy = -0.675794974883E+03 energy without entropy= -0.675794974883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.4173938E-03 (-0.3552816E-03) number of electron 560.0000066 magnetization augmentation part 35.1315279 magnetization free energy = -0.675794557489E+03 energy without entropy= -0.675794557489E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4605 2 -35.4605 3 -35.0872 4 -35.0872 5 -35.1140 6 -35.1139 7 -35.1140 8 -35.1139 9 -39.5120 10 -39.5668 11 -39.2021 12 -39.2021 13 -38.9572 14 -38.9572 15 -38.9572 16 -38.9572 17 -95.0420 18 -95.0420 19 -95.0420 20 -95.0420 21 -94.8193 22 -94.8193 23 -94.8193 24 -94.8193 25 -93.9089 26 -93.9089 27 -93.6755 28 -93.6755 29 -93.3987 30 -93.3987 31 -93.3987 32 -93.3987 33 -74.4048 34 -74.4048 35 -74.4048 36 -74.4048 37 -74.4977 38 -74.4977 39 -74.4977 40 -74.4977 41 -74.5535 42 -74.5535 43 -74.5535 44 -74.5535 45 -74.6681 46 -74.6681 47 -74.6681 48 -74.6681 49 -74.4739 50 -74.4739 51 -74.4739 52 -74.4739 53 -74.5228 54 -74.5228 55 -74.5228 56 -74.5228 57 -74.6007 58 -74.6007 59 -74.6007 60 -74.6007 61 -74.1564 62 -74.1564 63 -74.1564 64 -74.1564 65 -76.2003 66 -76.2003 67 -75.6635 68 -75.6635 69 -75.3392 70 -75.3392 71 -75.3392 72 -75.3392 73 -74.9204 74 -74.9205 75 -74.9204 76 -74.9205 77 -75.2380 78 -75.2380 79 -75.2380 80 -75.2380 81 -75.2260 82 -75.2260 83 -75.2260 84 -75.2260 85 -75.4830 86 -75.4830 87 -39.3182 88 -39.3182 89 -40.1694 90 -40.1694 91 -38.1382 92 -38.1382 93 -39.9516 94 -39.9516 95 -38.4425 96 -38.4426 97 -38.4425 98 -38.4426 99 -38.8855 100 -38.8855 101 -38.8855 102 -38.8855 103 -38.1424 104 -38.1425 105 -38.1424 106 -38.1425 107 -38.8587 108 -38.8586 109 -38.8587 110 -38.8586 111 -38.8065 112 -38.8065 113 -38.8065 114 -38.8065 115 -39.0884 116 -39.0883 117 -39.0884 118 -39.0883 119 -38.7143 120 -38.7142 121 -38.7143 122 -38.7142 123 -38.4550 124 -38.4553 125 -38.4550 126 -38.4553 127 -38.7982 128 -38.7982 129 -38.9925 130 -38.9925 E-fermi : -0.3443 XC(G=0): -8.4713 alpha+bet : -7.6079 Fermi energy: -0.3443384554 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1800 2.00000 2 -28.1800 2.00000 3 -27.8448 2.00000 4 -27.8444 2.00000 5 -27.8374 2.00000 6 -27.8373 2.00000 7 -27.8248 2.00000 8 -27.8246 2.00000 9 -23.4351 2.00000 10 -23.4258 2.00000 11 -23.3726 2.00000 12 -23.3697 2.00000 13 -23.2441 2.00000 14 -23.2381 2.00000 15 -23.1901 2.00000 16 -23.1848 2.00000 17 -20.8668 2.00000 18 -20.8574 2.00000 19 -20.4979 2.00000 20 -20.4860 2.00000 21 -20.0007 2.00000 22 -19.9967 2.00000 23 -19.9961 2.00000 24 -19.9605 2.00000 25 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3.23496 8.12157 -0.009862 -0.008709 0.017703 9.41166 -0.00000 4.78861 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.51282 4.15382 4.77179 -0.000000 -0.000000 -0.000000 14.31050 4.15382 4.80542 -0.000000 -0.000000 -0.000000 19.39085 4.13930 2.41578 -0.016371 -0.026344 0.013079 19.02783 4.13930 7.22867 0.016371 -0.026344 -0.013079 9.23015 4.16833 7.19505 0.016371 0.026344 -0.013079 9.59317 4.16833 2.38216 -0.016371 0.026344 0.013079 21.10247 5.52501 4.99018 -0.052693 -0.182785 0.034451 17.31620 5.52501 4.65428 0.052693 -0.182785 -0.034451 7.51853 2.78262 4.62065 0.052693 0.182785 -0.034451 11.30479 2.78262 4.95656 -0.052693 0.182785 0.034451 16.88270 2.75688 9.42725 0.094414 -0.181179 0.000895 21.53598 2.75688 0.21720 -0.094414 -0.181179 -0.000895 11.73830 5.55075 0.18358 -0.094414 0.181179 -0.000895 7.08502 5.55075 9.39363 0.094414 0.181179 0.000895 3.91283 -0.00000 2.62366 0.004008 -0.000000 0.045760 14.91049 -0.00000 6.95355 -0.004008 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4.58201 -0.021052 0.030922 -0.069220 17.74022 6.89667 5.06245 0.021052 0.030922 0.069220 7.94254 1.41096 5.02882 0.021052 -0.030922 0.069220 10.88078 1.41096 4.54839 -0.021052 -0.030922 -0.069220 20.26507 1.41300 9.28597 0.009033 0.068202 0.006672 18.15361 1.41300 0.35848 -0.009033 0.068202 -0.006672 8.35593 6.89464 0.32486 -0.009033 -0.068202 -0.006672 10.46739 6.89464 9.25235 0.009033 -0.068202 0.006672 21.00054 3.05288 1.58864 -0.061022 0.021330 0.093076 17.41814 3.05288 8.05581 0.061022 0.021330 -0.093076 7.62046 5.25475 8.02219 0.061022 -0.021330 -0.093076 11.20286 5.25475 1.55502 -0.061022 -0.021330 0.093076 22.59136 5.55016 5.08607 0.114755 0.002133 -0.022079 15.82731 5.55016 4.55839 -0.114755 0.002133 0.022079 6.02964 2.75747 4.52476 -0.114755 -0.002133 0.022079 12.79368 2.75747 5.05245 0.114755 -0.002133 -0.022079 3.40898 2.73070 0.18068 0.254597 -0.015648 0.019340 15.41434 2.73070 9.39653 -0.254597 -0.015648 -0.019340 25.21202 5.57693 9.43015 -0.254597 0.015648 -0.019340 13.20666 5.57693 0.21430 0.254597 0.015648 0.019340 0.66025 -0.00000 2.13823 0.049016 -0.000000 -0.053492 18.16307 -0.00000 7.43898 -0.049016 -0.000000 0.053492 9.73348 -0.00000 6.93957 0.316707 -0.000000 0.013346 9.08984 -0.00000 2.63764 -0.316707 -0.000000 -0.013346 3.67411 2.87519 6.23278 -0.133636 -0.218936 -0.005352 15.14920 2.87519 3.34443 0.133636 -0.218936 0.005352 24.94688 5.43244 3.37805 0.133636 0.218936 0.005352 13.47179 5.43244 6.26640 -0.133636 0.218936 -0.005352 19.98317 5.88333 1.53786 0.141247 0.071704 -0.084443 18.43551 5.88333 8.10660 -0.141247 0.071704 0.084443 8.63783 2.42431 8.07298 -0.141247 -0.071704 0.084443 10.18549 2.42431 1.50423 0.141247 -0.071704 -0.084443 19.50476 2.33801 6.33048 0.039968 -0.121857 -0.030267 18.91392 2.33801 3.31398 -0.039968 -0.121857 0.030267 9.11624 5.96963 3.28036 -0.039968 0.121857 0.030267 9.70708 5.96963 6.29685 0.039968 0.121857 -0.030267 3.59446 3.09022 3.24918 -0.056602 0.030242 0.025975 15.22885 3.09022 6.32803 0.056602 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6.21739 3.61126 -0.082984 -0.180096 -0.019784 12.91388 6.21739 6.03320 0.082984 -0.180096 0.019784 20.96070 6.07621 1.45308 -0.209146 -0.047857 0.101390 17.45797 6.07621 8.19137 0.209146 -0.047857 -0.101390 7.66029 2.23142 8.15775 0.209146 0.047857 -0.101390 11.16303 2.23142 1.41946 -0.209146 0.047857 0.101390 19.60661 6.52924 2.16668 0.074201 0.143168 0.144780 18.81207 6.52924 7.47778 -0.074201 0.143168 -0.144780 9.01439 1.77839 7.44416 -0.074201 -0.143168 -0.144780 9.80893 1.77839 2.13305 0.074201 -0.143168 0.144780 20.32815 1.79985 6.25114 -0.146122 0.114017 0.042321 18.09053 1.79985 3.39332 0.146122 0.114017 -0.042321 8.29285 6.50779 3.35970 0.146122 -0.114017 -0.042321 10.53047 6.50779 6.21751 -0.146122 -0.114017 0.042321 18.88400 1.79736 6.85822 0.004055 -0.156567 0.145270 19.53468 1.79736 2.78624 -0.004055 -0.156567 -0.145270 9.73700 6.51028 2.75262 -0.004055 0.156567 -0.145270 9.08632 6.51028 6.82459 0.004055 0.156567 0.145270 3.67109 2.10987 3.14812 0.021036 -0.002631 0.011257 15.15223 2.10987 6.42909 -0.021036 -0.002631 -0.011257 24.94990 6.19776 6.46271 -0.021036 0.002631 -0.011257 13.46877 6.19776 3.18174 0.021036 0.002631 0.011257 22.34817 3.32611 2.85000 0.058070 -0.066292 0.003655 16.07050 3.32611 6.79446 -0.058070 -0.066292 -0.003655 6.27283 4.98152 6.76083 -0.058070 0.066292 -0.003655 12.55049 4.98152 2.81638 0.058070 0.066292 0.003655 12.96113 -0.00000 7.67881 -0.149597 -0.000000 0.106834 5.86219 -0.00000 1.89840 0.149597 -0.000000 -0.106834 12.06154 -0.00000 9.02343 0.110111 -0.000000 -0.101892 6.76178 -0.00000 0.55378 -0.110111 -0.000000 0.101892 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.7945574890 eV energy without entropy= -675.7945574890 energy(sigma->0) = -675.79455749 d Force = 0.2422618E-01[-0.709E-02, 0.555E-01] d Energy = 0.2441222E-01-0.186E-03 d Force = 0.2838196E+01[ 0.274E+01, 0.294E+01] d Ewald = 0.1098669E+02-0.815E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.2200976E-01 (-0.1222640E+00) number of electron 560.0000059 magnetization augmentation part 35.1041974 magnetization free energy = -0.675816984642E+03 energy without entropy= -0.675816984642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.8856588E-03 (-0.3405925E-02) number of electron 560.0000059 magnetization augmentation part 35.1255613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0583 1.0583 free energy = -0.675817870301E+03 energy without entropy= -0.675817870301E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3925914E-03 (-0.1535725E-03) number of electron 560.0000059 magnetization augmentation part 35.1255613 magnetization free energy = -0.675817477709E+03 energy without entropy= -0.675817477709E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4573 2 -35.4573 3 -35.0804 4 -35.0804 5 -35.1092 6 -35.1092 7 -35.1092 8 -35.1092 9 -39.5014 10 -39.5668 11 -39.1944 12 -39.1944 13 -38.9487 14 -38.9487 15 -38.9487 16 -38.9487 17 -95.0342 18 -95.0342 19 -95.0342 20 -95.0342 21 -94.8142 22 -94.8143 23 -94.8142 24 -94.8143 25 -93.9050 26 -93.9050 27 -93.6610 28 -93.6610 29 -93.3949 30 -93.3949 31 -93.3949 32 -93.3949 33 -74.3846 34 -74.3846 35 -74.3846 36 -74.3846 37 -74.4879 38 -74.4879 39 -74.4879 40 -74.4879 41 -74.5514 42 -74.5514 43 -74.5514 44 -74.5514 45 -74.6637 46 -74.6637 47 -74.6637 48 -74.6637 49 -74.4804 50 -74.4804 51 -74.4804 52 -74.4804 53 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alpha+bet : -7.6127 Fermi energy: -0.3387617634 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1779 2.00000 2 -28.1779 2.00000 3 -27.8410 2.00000 4 -27.8406 2.00000 5 -27.8336 2.00000 6 -27.8335 2.00000 7 -27.8191 2.00000 8 -27.8189 2.00000 9 -23.4319 2.00000 10 -23.4226 2.00000 11 -23.3691 2.00000 12 -23.3662 2.00000 13 -23.2446 2.00000 14 -23.2385 2.00000 15 -23.1902 2.00000 16 -23.1849 2.00000 17 -20.8613 2.00000 18 -20.8520 2.00000 19 -20.4839 2.00000 20 -20.4721 2.00000 21 -20.0001 2.00000 22 -19.9958 2.00000 23 -19.9811 2.00000 24 -19.9455 2.00000 25 -19.9235 2.00000 26 -19.9184 2.00000 27 -19.9040 2.00000 28 -19.9020 2.00000 29 -19.8997 2.00000 30 -19.8871 2.00000 31 -19.8486 2.00000 32 -19.8412 2.00000 33 -19.7942 2.00000 34 -19.7878 2.00000 35 -19.6614 2.00000 36 -19.6332 2.00000 37 -19.5574 2.00000 38 -19.5253 2.00000 39 -19.2896 2.00000 40 -19.2410 2.00000 41 -19.2183 2.00000 42 -19.2084 2.00000 43 -19.1877 2.00000 44 -19.1836 2.00000 45 -19.1592 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-.107E-13 0.131E-10 -.662E-10 -.923E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.23459 -0.00000 4.03447 0.023603 0.000000 0.021868 5.58581 -0.00000 5.53779 -0.023603 0.000000 -0.021868 3.04656 -0.00000 8.92645 -0.002696 0.000000 -0.018314 15.77383 -0.00000 0.64581 0.002696 0.000000 0.018314 22.72185 5.07204 8.15124 -0.011147 0.007052 0.020694 15.69143 5.07204 1.48711 0.011147 0.007052 -0.020694 5.89498 3.23472 1.45407 0.011147 -0.007052 -0.020694 12.92541 3.23472 8.11820 -0.011147 -0.007052 0.020694 9.41020 -0.00000 4.78613 -0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.51198 4.15338 4.76961 -0.000000 0.000000 0.000000 14.30842 4.15338 4.80265 -0.000000 0.000000 0.000000 19.38795 4.13987 2.41360 -0.015057 -0.040419 0.015247 19.02533 4.13987 7.22475 0.015057 -0.040419 -0.015247 9.22889 4.16688 7.19171 0.015057 0.040419 -0.015247 9.59151 4.16688 2.38055 -0.015057 0.040419 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-0.072007 0.025851 10.51015 4.50705 8.74697 -0.056274 -0.072007 -0.025851 20.67686 4.51628 4.00011 0.051383 0.130089 0.151452 17.73642 4.51628 5.63824 -0.051383 0.130089 -0.151452 7.93998 3.79047 5.60519 -0.051383 -0.130089 -0.151452 10.88042 3.79047 3.96707 0.051383 -0.130089 0.151452 20.55825 5.21107 6.33740 0.033739 0.080700 -0.085395 17.85503 5.21107 3.30095 -0.033739 0.080700 0.085395 8.05859 3.09568 3.26790 -0.033739 -0.080700 0.085395 10.76181 3.09568 6.30436 0.033739 -0.080700 -0.085395 20.67487 6.89637 4.57772 0.014497 0.016866 -0.052371 17.73841 6.89637 5.06063 -0.014497 0.016866 0.052371 7.94197 1.41039 5.02759 -0.014497 -0.016866 0.052371 10.87843 1.41039 4.54468 0.014497 -0.016866 -0.052371 20.26206 1.41372 9.28194 -0.009738 -0.018585 -0.007754 18.15122 1.41372 0.35641 0.009738 -0.018585 0.007754 8.35477 6.89303 0.32337 0.009738 0.018585 0.007754 10.46562 6.89303 9.24889 -0.009738 0.018585 -0.007754 20.99740 3.05233 1.58719 -0.044488 0.013760 0.118395 17.41588 3.05233 8.05116 0.044488 0.013760 -0.118395 7.61944 5.25443 8.01812 0.044488 -0.013760 -0.118395 11.20096 5.25443 1.55415 -0.044488 -0.013760 0.118395 22.59112 5.54925 5.08258 0.053952 0.017639 -0.010290 15.82216 5.54925 4.55577 -0.053952 0.017639 0.010290 6.02572 2.75750 4.52272 -0.053952 -0.017639 0.010290 12.79468 2.75750 5.04954 0.053952 -0.017639 -0.010290 3.41083 2.72910 0.18075 0.193713 -0.019581 0.025693 15.40956 2.72910 9.39151 -0.193713 -0.019581 -0.025693 25.20601 5.57765 9.42455 -0.193713 0.019581 -0.025693 13.20728 5.57765 0.21380 0.193713 0.019581 0.025693 0.66092 -0.00000 2.13888 0.010201 0.000000 -0.013608 18.15947 -0.00000 7.43339 -0.010201 0.000000 0.013608 9.73120 -0.00000 6.93574 0.268270 0.000000 0.068173 9.08920 -0.00000 2.63652 -0.268270 0.000000 -0.068173 3.67298 2.87384 6.23046 -0.085416 -0.151983 0.010604 15.14742 2.87384 3.34180 0.085416 -0.151983 -0.010604 24.94386 5.43291 3.37484 0.085416 0.151983 -0.010604 13.46942 5.43291 6.26351 -0.085416 0.151983 0.010604 19.97999 5.88353 1.53708 0.073956 0.098458 -0.041435 18.43329 5.88353 8.10127 -0.073956 0.098458 0.041435 8.63685 2.42322 8.06823 -0.073956 -0.098458 0.041435 10.18355 2.42322 1.50403 0.073956 -0.098458 -0.041435 19.50050 2.33758 6.32777 -0.030603 -0.127934 0.006885 18.91278 2.33758 3.31058 0.030603 -0.127934 -0.006885 9.11634 5.96917 3.27754 0.030603 0.127934 -0.006885 9.70406 5.96917 6.29472 -0.030603 0.127934 0.006885 3.59331 3.09003 3.24843 -0.041968 0.013525 0.031864 15.22708 3.09003 6.32383 0.041968 0.013525 -0.031864 25.02353 5.21672 6.35687 0.041968 -0.013525 -0.031864 13.38976 5.21672 3.28148 -0.041968 -0.013525 0.031864 12.02829 -0.00000 8.03500 0.196286 0.000000 0.085095 6.79211 -0.00000 1.53726 -0.196286 0.000000 -0.085095 1.63726 -0.00000 2.31935 -0.055430 0.000000 0.036687 17.18314 -0.00000 7.25291 0.055430 0.000000 -0.036687 0.20584 -0.00000 3.00029 0.114890 0.000000 0.138826 18.61456 -0.00000 6.57197 -0.114890 0.000000 -0.138826 10.67963 -0.00000 7.35615 -0.353734 0.000000 -0.244832 8.14077 -0.00000 2.21611 0.353734 0.000000 0.244832 9.11438 -0.00000 7.68656 -0.082610 0.000000 0.053057 9.70601 -0.00000 1.88570 0.082610 0.000000 -0.053057 4.31655 2.52947 6.92100 0.020483 0.027340 -0.023457 14.50384 2.52947 2.65126 -0.020483 0.027340 0.023457 24.30029 5.77729 2.68431 -0.020483 -0.027340 0.023457 14.11300 5.77729 6.95404 0.020483 -0.027340 -0.023457 3.11542 2.09088 5.99575 0.062058 0.130356 0.021557 15.70497 2.09088 3.57651 -0.062058 0.130356 -0.021557 25.50142 6.21587 3.60956 -0.062058 -0.130356 -0.021557 12.91187 6.21587 6.02879 0.062058 -0.130356 0.021557 20.95667 6.07429 1.45368 -0.159297 -0.039864 0.089190 17.45661 6.07429 8.18467 0.159297 -0.039864 -0.089190 7.66017 2.23246 8.15162 0.159297 0.039864 -0.089190 11.16023 2.23246 1.42064 -0.159297 0.039864 0.089190 19.60634 6.52811 2.17050 0.082658 0.116371 0.115515 18.80694 6.52811 7.46785 -0.082658 0.116371 -0.115515 9.01050 1.77864 7.43481 -0.082658 -0.116371 -0.115515 9.80990 1.77864 2.13745 0.082658 -0.116371 0.115515 20.32420 1.80116 6.24794 -0.126480 0.094920 0.041073 18.08908 1.80116 3.39041 0.126480 0.094920 -0.041073 8.29264 6.50559 3.35737 0.126480 -0.094920 -0.041073 10.52776 6.50559 6.21489 -0.126480 -0.094920 0.041073 18.88106 1.79745 6.86019 0.046380 -0.126924 0.110149 19.53222 1.79745 2.77816 -0.046380 -0.126924 -0.110149 9.73577 6.50931 2.74511 -0.046380 0.126924 -0.110149 9.08462 6.50931 6.82715 0.046380 0.126924 0.110149 3.67134 2.10970 3.14746 0.022001 0.001200 0.012576 15.14906 2.10970 6.42480 -0.022001 0.001200 -0.012576 24.94550 6.19705 6.45785 -0.022001 -0.001200 -0.012576 13.46778 6.19705 3.18050 0.022001 -0.001200 0.012576 22.34536 3.32413 2.84694 0.035406 -0.056755 -0.005863 16.06792 3.32413 6.79141 -0.035406 -0.056755 0.005863 6.27148 4.98263 6.75837 -0.035406 0.056755 0.005863 12.54892 4.98263 2.81390 0.035406 0.056755 -0.005863 12.95990 -0.00000 7.67581 -0.144192 0.000000 0.091357 5.86049 -0.00000 1.89645 0.144192 0.000000 -0.091357 12.06307 -0.00000 9.01979 0.091443 0.000000 -0.097751 6.75733 -0.00000 0.55247 -0.091443 0.000000 0.097751 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.8174777093 eV energy without entropy= -675.8174777093 energy(sigma->0) = -675.81747771 d Force = 0.2243216E-01[ 0.194E-01, 0.254E-01] d Energy = 0.2292022E-01-0.488E-03 d Force = 0.2019478E+01[ 0.201E+01, 0.203E+01] d Ewald = 0.6619683E+01-0.460E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022920 1 .order -0.023231 -0.026269 -0.020193 (g-gl).g = 0.189E+00 g.g = 0.173E+00 gl.gl = 0.169E+00 g(Force) = 0.171E+00 g(Stress)= 0.265E-02 ortho =-0.132E-01 gamma = 1.12101 trial = 0.16587 opt step = 0.66349 (harmonic = 0.71710) maximal distance =0.02333751 next E = -675.851340 (d E = -0.05678) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2210722E-01 (-0.1091276E+01) number of electron 560.0000032 magnetization augmentation part 35.0692099 magnetization free energy = -0.675839977525E+03 energy without entropy= -0.675839977525E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.6299169E-02 (-0.2933260E-01) number of electron 560.0000032 magnetization augmentation part 35.1351922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0579 1.0579 free energy = -0.675846276693E+03 energy without entropy= -0.675846276693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3412091E-02 (-0.1541610E-02) number of electron 560.0000032 magnetization augmentation part 35.1480727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3191 1.0875 1.5506 free energy = -0.675842864602E+03 energy without entropy= -0.675842864602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.4580714E-03 (-0.5272316E-03) number of electron 560.0000032 magnetization augmentation part 35.1480727 magnetization free energy = -0.675842406530E+03 energy without entropy= -0.675842406530E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4416 2 -35.4416 3 -35.0714 4 -35.0714 5 -35.0987 6 -35.0987 7 -35.0987 8 -35.0987 9 -39.4565 10 -39.6076 11 -39.1571 12 -39.1571 13 -38.9394 14 -38.9394 15 -38.9394 16 -38.9394 17 -95.0362 18 -95.0362 19 -95.0362 20 -95.0362 21 -94.8150 22 -94.8150 23 -94.8150 24 -94.8150 25 -93.8967 26 -93.8967 27 -93.6285 28 -93.6285 29 -93.3852 30 -93.3852 31 -93.3852 32 -93.3852 33 -74.3752 34 -74.3752 35 -74.3752 36 -74.3752 37 -74.5046 38 -74.5046 39 -74.5046 40 -74.5046 41 -74.5556 42 -74.5556 43 -74.5556 44 -74.5556 45 -74.6363 46 -74.6362 47 -74.6363 48 -74.6362 49 -74.5196 50 -74.5196 51 -74.5196 52 -74.5196 53 -74.5177 54 -74.5177 55 -74.5177 56 -74.5177 57 -74.6001 58 -74.6001 59 -74.6001 60 -74.6001 61 -74.1260 62 -74.1260 63 -74.1260 64 -74.1260 65 -76.1897 66 -76.1897 67 -75.6247 68 -75.6247 69 -75.3070 70 -75.3070 71 -75.3070 72 -75.3070 73 -74.9220 74 -74.9221 75 -74.9220 76 -74.9221 77 -75.1985 78 -75.1985 79 -75.1985 80 -75.1985 81 -75.2134 82 -75.2133 83 -75.2134 84 -75.2133 85 -75.4779 86 -75.4779 87 -39.3357 88 -39.3357 89 -40.0947 90 -40.0947 91 -38.0925 92 -38.0925 93 -39.8241 94 -39.8241 95 -38.3890 96 -38.3891 97 -38.3890 98 -38.3891 99 -38.9256 100 -38.9256 101 -38.9256 102 -38.9256 103 -38.1998 104 -38.2000 105 -38.1998 106 -38.2000 107 -38.7977 108 -38.7977 109 -38.7977 110 -38.7977 111 -38.7975 112 -38.7974 113 -38.7975 114 -38.7974 115 -38.9768 116 -38.9768 117 -38.9768 118 -38.9768 119 -38.6985 120 -38.6985 121 -38.6985 122 -38.6985 123 -38.4690 124 -38.4693 125 -38.4690 126 -38.4693 127 -38.8038 128 -38.8038 129 -38.9834 130 -38.9834 E-fermi : -0.3380 XC(G=0): -8.4827 alpha+bet : -7.6272 Fermi energy: -0.3379953822 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1616 2.00000 2 -28.1616 2.00000 3 -27.8298 2.00000 4 -27.8295 2.00000 5 -27.8223 2.00000 6 -27.8222 2.00000 7 -27.8095 2.00000 8 -27.8093 2.00000 9 -23.4321 2.00000 10 -23.4229 2.00000 11 -23.3682 2.00000 12 -23.3654 2.00000 13 -23.2615 2.00000 14 -23.2550 2.00000 15 -23.2057 2.00000 16 -23.2001 2.00000 17 -20.8583 2.00000 18 -20.8493 2.00000 19 -20.4374 2.00000 20 -20.4255 2.00000 21 -19.9866 2.00000 22 -19.9828 2.00000 23 -19.9434 2.00000 24 -19.9098 2.00000 25 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-11.6397 2.00000 76 -11.6395 2.00000 77 -11.4231 2.00000 78 -11.4210 2.00000 79 -11.3708 2.00000 80 -11.3684 2.00000 81 -11.3508 2.00000 82 -11.3467 2.00000 83 -11.3406 2.00000 84 -11.3393 2.00000 85 -11.3380 2.00000 86 -11.3346 2.00000 87 -11.3253 2.00000 88 -11.3194 2.00000 89 -11.3165 2.00000 90 -11.3062 2.00000 91 -11.2980 2.00000 92 -11.2954 2.00000 93 -11.2886 2.00000 94 -11.2865 2.00000 95 -9.5861 2.00000 96 -9.4004 2.00000 97 -9.3428 2.00000 98 -9.1981 2.00000 99 -9.1778 2.00000 100 -8.9468 2.00000 101 -8.9083 2.00000 102 -8.7944 2.00000 103 -8.7376 2.00000 104 -8.7042 2.00000 105 -8.4052 2.00000 106 -8.3835 2.00000 107 -7.9971 2.00000 108 -7.9945 2.00000 109 -7.9885 2.00000 110 -7.9126 2.00000 111 -7.8153 2.00000 112 -7.8113 2.00000 113 -7.8066 2.00000 114 -7.7203 2.00000 115 -7.7084 2.00000 116 -7.6931 2.00000 117 -7.6859 2.00000 118 -7.6848 2.00000 119 -7.6446 2.00000 120 -7.5713 2.00000 121 -7.5591 2.00000 122 -7.5415 2.00000 123 -7.4949 2.00000 124 -7.4673 2.00000 125 -7.1942 2.00000 126 -7.0782 2.00000 127 -7.0274 2.00000 128 -7.0256 2.00000 129 -6.8631 2.00000 130 -6.8401 2.00000 131 -6.7550 2.00000 132 -6.7395 2.00000 133 -6.6941 2.00000 134 -6.6732 2.00000 135 -6.6702 2.00000 136 -6.5551 2.00000 137 -6.5050 2.00000 138 -6.4830 2.00000 139 -6.4021 2.00000 140 -6.3752 2.00000 141 -6.3521 2.00000 142 -6.3223 2.00000 143 -6.2576 2.00000 144 -6.2522 2.00000 145 -6.0854 2.00000 146 -6.0679 2.00000 147 -5.9092 2.00000 148 -5.8443 2.00000 149 -5.7693 2.00000 150 -5.7567 2.00000 151 -5.5645 2.00000 152 -5.4907 2.00000 153 -5.4510 2.00000 154 -5.4292 2.00000 155 -5.1261 2.00000 156 -5.0623 2.00000 157 -5.0356 2.00000 158 -4.8388 2.00000 159 -4.8318 2.00000 160 -4.7510 2.00000 161 -4.7392 2.00000 162 -4.6137 2.00000 163 -4.5993 2.00000 164 -4.5596 2.00000 165 -4.4461 2.00000 166 -4.4101 2.00000 167 -4.3345 2.00000 168 -4.1923 2.00000 169 -4.0626 2.00000 170 -3.9918 2.00000 171 -3.7326 2.00000 172 -3.7317 2.00000 173 -3.6406 2.00000 174 -3.6268 2.00000 175 -3.6260 2.00000 176 -3.5590 2.00000 177 -3.5462 2.00000 178 -3.5048 2.00000 179 -3.4754 2.00000 180 -3.4374 2.00000 181 -3.3930 2.00000 182 -3.3618 2.00000 183 -3.3334 2.00000 184 -3.3311 2.00000 185 -3.2927 2.00000 186 -3.2745 2.00000 187 -3.2484 2.00000 188 -3.2206 2.00000 189 -3.2073 2.00000 190 -3.1555 2.00000 191 -3.1025 2.00000 192 -3.0976 2.00000 193 -3.0929 2.00000 194 -3.0895 2.00000 195 -3.0304 2.00000 196 -2.9847 2.00000 197 -2.9829 2.00000 198 -2.9620 2.00000 199 -2.9478 2.00000 200 -2.9272 2.00000 201 -2.8727 2.00000 202 -2.7680 2.00000 203 -2.7539 2.00000 204 -2.7497 2.00000 205 -2.6990 2.00000 206 -2.6970 2.00000 207 -2.6768 2.00000 208 -2.6192 2.00000 209 -2.6024 2.00000 210 -2.5480 2.00000 211 -2.5371 2.00000 212 -2.5002 2.00000 213 -2.4766 2.00000 214 -2.4740 2.00000 215 -2.4285 2.00000 216 -2.4255 2.00000 217 -2.4112 2.00000 218 -2.3142 2.00000 219 -2.2795 2.00000 220 -2.2711 2.00000 221 -2.2426 2.00000 222 -2.2419 2.00000 223 -2.2417 2.00000 224 -2.0760 2.00000 225 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2.10918 6.41194 -0.025952 0.010214 -0.016346 24.93230 6.19493 6.44325 -0.025952 -0.010214 -0.016346 13.46480 6.19493 3.17678 0.025952 -0.010214 0.016346 22.33694 3.31818 2.83776 -0.028632 -0.028809 -0.035995 16.06016 3.31818 6.78227 0.028632 -0.028809 0.035995 6.26742 4.98593 6.75096 0.028632 0.028809 0.035995 12.54420 4.98593 2.80645 -0.028632 0.028809 -0.035995 12.95623 -0.00000 7.66680 -0.122267 -0.000000 0.043487 5.85540 -0.00000 1.89061 0.122267 -0.000000 -0.043487 12.06765 -0.00000 9.00885 0.039226 -0.000000 -0.073378 6.74398 -0.00000 0.54856 -0.039226 -0.000000 0.073378 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.8424065304 eV energy without entropy= -675.8424065304 energy(sigma->0) = -675.84240653 d Force = 0.2383423E-01[-0.106E-01, 0.582E-01] d Energy = 0.2492882E-01-0.109E-02 d Force = 0.5948151E+01[ 0.587E+01, 0.603E+01] d Ewald = 0.1976485E+02-0.138E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2667268E-01 (-0.3313718E+00) number of electron 560.0000014 magnetization augmentation part 35.1188561 magnetization free energy = -0.675869537278E+03 energy without entropy= -0.675869537278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3885512E-02 (-0.8355663E-02) number of electron 560.0000014 magnetization augmentation part 35.1460852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9454 0.9454 free energy = -0.675873422790E+03 energy without entropy= -0.675873422790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) : 0.1005456E-02 (-0.3053187E-03) number of electron 560.0000014 magnetization augmentation part 35.1494000 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 1.0777 1.7155 free energy = -0.675872417334E+03 energy without entropy= -0.675872417334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1970054E-03 (-0.1931964E-03) number of electron 560.0000014 magnetization augmentation part 35.1494000 magnetization free energy = -0.675872220329E+03 energy without entropy= -0.675872220329E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4341 2 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8.0104 0.00000 318 8.0113 0.00000 319 8.0372 0.00000 320 8.0564 0.00000 321 8.0706 0.00000 322 8.0945 0.00000 323 8.1308 0.00000 324 8.1482 0.00000 325 8.2137 0.00000 326 8.2152 0.00000 327 8.2537 0.00000 328 8.2929 0.00000 329 8.3016 0.00000 330 8.3879 0.00000 331 8.4183 0.00000 332 8.4192 0.00000 333 8.4673 0.00000 334 8.5043 0.00000 335 8.6028 0.00000 336 8.6253 0.00000 337 8.6329 0.00000 338 8.6377 0.00000 339 8.6604 0.00000 340 8.6811 0.00000 341 8.7208 0.00000 342 8.7618 0.00000 343 8.7745 0.00000 344 8.7844 0.00000 345 8.8662 0.00000 346 8.9183 0.00000 347 8.9194 0.00000 348 8.9515 0.00000 349 8.9531 0.00000 350 8.9883 0.00000 351 9.0122 0.00000 352 9.1216 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1548 2.00000 2 -28.1548 2.00000 3 -27.8331 2.00000 4 -27.8330 2.00000 5 -27.8256 2.00000 6 -27.8256 2.00000 7 -27.8044 2.00000 8 -27.8044 2.00000 9 -23.4454 2.00000 10 -23.4381 2.00000 11 -23.3835 2.00000 12 -23.3790 2.00000 13 -23.2488 2.00000 14 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6.50711 6.83848 0.106131 0.104440 0.055994 3.67200 2.10960 3.14481 0.027458 0.003058 0.019425 15.13189 2.10960 6.40561 -0.027458 0.003058 -0.019425 24.92114 6.19536 6.43583 -0.027458 -0.003058 -0.019425 13.46125 6.19536 3.17503 0.027458 -0.003058 0.019425 22.32856 3.31584 2.83251 -0.040779 -0.021863 -0.034545 16.05382 3.31584 6.77836 0.040779 -0.021863 0.034545 6.26457 4.98911 6.74814 0.040779 0.021863 0.034545 12.53931 4.98911 2.80229 -0.040779 0.021863 -0.034545 12.95043 -0.00000 7.66318 0.012903 -0.000000 -0.005947 5.85346 -0.00000 1.88725 -0.012903 -0.000000 0.005947 12.06792 -0.00000 9.00294 0.034403 -0.000000 0.010733 6.73597 -0.00000 0.54749 -0.034403 -0.000000 -0.010733 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.8722203285 eV energy without entropy= -675.8722203285 energy(sigma->0) = -675.87222033 d Force = 0.2926259E-01[ 0.209E-01, 0.376E-01] d Energy = 0.2981380E-01-0.551E-03 d Force = 0.5061750E+01[ 0.505E+01, 0.508E+01] d Ewald = 0.1006169E+02-0.500E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029814 1 .order -0.029340 -0.038297 -0.020383 (g-gl).g = 0.155E+00 g.g = 0.166E+00 gl.gl = 0.173E+00 g(Force) = 0.162E+00 g(Stress)= 0.389E-02 ortho =-0.227E-01 gamma = 0.89366 trial = 0.26278 opt step = 0.56175 (harmonic = 0.56175) maximal distance =0.01826194 next E = -675.883342 (d E = -0.04094) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.8201028E-02 (-0.4282845E+00) number of electron 559.9999994 magnetization augmentation part 35.1267514 magnetization free energy = -0.675880618362E+03 energy without entropy= -0.675880618362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4991841E-02 (-0.1065521E-01) number of electron 559.9999994 magnetization augmentation part 35.1569763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9801 0.9801 free energy = -0.675885610204E+03 energy without entropy= -0.675885610204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1342279E-02 (-0.3888221E-03) number of electron 559.9999994 magnetization augmentation part 35.1610206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4028 1.0754 1.7302 free energy = -0.675884267924E+03 energy without entropy= -0.675884267924E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2794150E-03 (-0.2168364E-03) number of electron 559.9999994 magnetization augmentation part 35.1610206 magnetization free energy = -0.675883988509E+03 energy without entropy= -0.675883988509E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4269 2 -35.4269 3 -35.0570 4 -35.0570 5 -35.1068 6 -35.1068 7 -35.1068 8 -35.1068 9 -39.4687 10 -39.5633 11 -39.1475 12 -39.1475 13 -38.9355 14 -38.9355 15 -38.9355 16 -38.9355 17 -95.0264 18 -95.0264 19 -95.0264 20 -95.0264 21 -94.8407 22 -94.8407 23 -94.8407 24 -94.8407 25 -93.8688 26 -93.8688 27 -93.5873 28 -93.5873 29 -93.3716 30 -93.3716 31 -93.3716 32 -93.3716 33 -74.3798 34 -74.3798 35 -74.3798 36 -74.3798 37 -74.4555 38 -74.4555 39 -74.4555 40 -74.4555 41 -74.5810 42 -74.5811 43 -74.5810 44 -74.5811 45 -74.6303 46 -74.6303 47 -74.6303 48 -74.6303 49 -74.4817 50 -74.4817 51 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0.00000 295 7.0531 0.00000 296 7.0602 0.00000 297 7.1970 0.00000 298 7.2066 0.00000 299 7.3632 0.00000 300 7.3742 0.00000 301 7.4354 0.00000 302 7.4380 0.00000 303 7.4770 0.00000 304 7.5672 0.00000 305 7.5675 0.00000 306 7.6156 0.00000 307 7.6609 0.00000 308 7.6786 0.00000 309 7.7145 0.00000 310 7.7513 0.00000 311 7.8048 0.00000 312 7.8125 0.00000 313 7.8188 0.00000 314 7.8803 0.00000 315 7.9414 0.00000 316 8.0070 0.00000 317 8.0127 0.00000 318 8.0284 0.00000 319 8.0336 0.00000 320 8.0642 0.00000 321 8.0735 0.00000 322 8.0941 0.00000 323 8.1361 0.00000 324 8.1580 0.00000 325 8.2174 0.00000 326 8.2200 0.00000 327 8.2592 0.00000 328 8.2912 0.00000 329 8.2945 0.00000 330 8.4094 0.00000 331 8.4254 0.00000 332 8.4390 0.00000 333 8.4746 0.00000 334 8.5021 0.00000 335 8.6003 0.00000 336 8.6400 0.00000 337 8.6420 0.00000 338 8.6486 0.00000 339 8.6688 0.00000 340 8.6860 0.00000 341 8.7258 0.00000 342 8.7703 0.00000 343 8.7751 0.00000 344 8.7888 0.00000 345 8.8732 0.00000 346 8.9035 0.00000 347 8.9096 0.00000 348 8.9518 0.00000 349 8.9662 0.00000 350 8.9987 0.00000 351 9.0266 0.00000 352 9.1154 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1479 2.00000 2 -28.1479 2.00000 3 -27.8384 2.00000 4 -27.8384 2.00000 5 -27.8310 2.00000 6 -27.8309 2.00000 7 -27.7963 2.00000 8 -27.7963 2.00000 9 -23.4625 2.00000 10 -23.4552 2.00000 11 -23.4010 2.00000 12 -23.3966 2.00000 13 -23.2305 2.00000 14 -23.2231 2.00000 15 -23.1743 2.00000 16 -23.1701 2.00000 17 -20.8153 2.00000 18 -20.8062 2.00000 19 -20.5053 2.00000 20 -20.4933 2.00000 21 -19.9845 2.00000 22 -19.9837 2.00000 23 -19.9461 2.00000 24 -19.9297 2.00000 25 -19.9247 2.00000 26 -19.9108 2.00000 27 -19.8961 2.00000 28 -19.8873 2.00000 29 -19.8751 2.00000 30 -19.8667 2.00000 31 -19.8387 2.00000 32 -19.8316 2.00000 33 -19.7765 2.00000 34 -19.7748 2.00000 35 -19.7006 2.00000 36 -19.6743 2.00000 37 -19.5928 2.00000 38 -19.5659 2.00000 39 -19.2764 2.00000 40 -19.2414 2.00000 41 -19.2315 2.00000 42 -19.2306 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0.178E-13 -.533E-14 -.154E-10 0.105E-10 0.223E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.22059 -0.00000 4.02360 0.039813 -0.000000 0.016119 5.57449 -0.00000 5.51888 -0.039813 -0.000000 -0.016119 3.03910 -0.00000 8.90093 -0.000789 -0.000000 -0.031143 15.75598 -0.00000 0.64155 0.000789 -0.000000 0.031143 22.68814 5.07108 8.12757 -0.014685 0.016299 0.010609 15.67750 5.07108 1.47286 0.014685 0.016299 -0.010609 5.89222 3.23484 1.44389 0.014685 -0.016299 -0.010609 12.90286 3.23484 8.09860 -0.014685 -0.016299 0.010609 9.39754 -0.00000 4.77124 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50490 4.15296 4.75675 0.000000 -0.000000 -0.000000 14.29018 4.15296 4.78573 0.000000 -0.000000 -0.000000 19.36271 4.14342 2.40008 0.011290 -0.079800 0.049001 19.00293 4.14342 7.20036 -0.011290 -0.079800 -0.049001 9.21765 4.16250 7.17138 -0.011290 0.079800 -0.049001 9.57743 4.16250 2.37110 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1.88343 -0.175901 -0.000000 0.066370 12.06822 -0.00000 8.99621 0.029550 -0.000000 0.110372 6.72686 -0.00000 0.54627 -0.029550 -0.000000 -0.110372 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.8839885092 eV energy without entropy= -675.8839885092 energy(sigma->0) = -675.88398851 d Force = 0.1262497E-01[ 0.145E-02, 0.238E-01] d Energy = 0.1176818E-01 0.857E-03 d Force = 0.5719314E+01[ 0.570E+01, 0.574E+01] d Ewald = 0.1140998E+02-0.569E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2740680E-01 (-0.3472283E+00) number of electron 559.9999967 magnetization augmentation part 35.1499051 magnetization free energy = -0.675911674725E+03 energy without entropy= -0.675911674725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.5167856E-02 (-0.7148044E-02) number of electron 559.9999967 magnetization augmentation part 35.1412881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1059 1.1059 free energy = -0.675916842581E+03 energy without entropy= -0.675916842581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.9116318E-03 (-0.2263119E-03) number of electron 559.9999967 magnetization augmentation part 35.1412881 magnetization free energy = -0.675915930949E+03 energy without entropy= -0.675915930949E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4302 2 -35.4302 3 -35.0592 4 -35.0592 5 -35.1088 6 -35.1088 7 -35.1088 8 -35.1088 9 -39.4890 10 -39.5763 11 -39.1502 12 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-.295E+01 -.169E-02 -.905E-06 0.293E-02 0.452E+01 0.508E-05 -.790E+02 -.430E+01 -.999E-12 0.873E+02 -.202E+00 0.000E+00 -.814E+01 -.785E-03 -.641E-06 0.371E-02 -.452E+01 -.508E-05 0.790E+02 0.430E+01 0.951E-12 -.873E+02 0.202E+00 0.000E+00 0.814E+01 0.785E-03 0.641E-06 -.371E-02 ----------------------------------------------------------------------------------------------- 0.243E-10 -.115E-09 0.512E-10 0.622E-13 -.509E-12 0.426E-13 0.189E-14 -.195E-13 -.888E-14 -.135E-11 0.367E-10 -.334E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.22051 -0.00000 4.02177 0.044230 -0.000000 0.017349 5.57191 -0.00000 5.51647 -0.044230 -0.000000 -0.017349 3.03711 -0.00000 8.89868 0.003582 -0.000000 -0.025956 15.75530 -0.00000 0.63956 -0.003582 -0.000000 0.025956 22.68451 5.07332 8.12364 -0.011721 0.017018 0.010214 15.67771 5.07332 1.46854 0.011721 0.017018 -0.010214 5.89281 3.23595 1.44157 0.011721 -0.017018 -0.010214 12.89960 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6.21377 3.59272 -0.058905 -0.020378 -0.069628 12.89247 6.21377 5.99946 0.058905 -0.020378 0.069628 20.92328 6.06657 1.45653 0.001702 -0.010394 0.009208 17.43894 6.06657 8.13565 -0.001702 -0.010394 -0.009208 7.65404 2.24270 8.10868 -0.001702 0.010394 -0.009208 11.13838 2.24270 1.42956 0.001702 0.010394 0.009208 19.60351 6.52933 2.19652 0.029164 0.097379 0.098893 18.75871 6.52933 7.39566 -0.029164 0.097379 -0.098893 8.97380 1.77994 7.36869 -0.029164 -0.097379 -0.098893 9.81861 1.77994 2.16955 0.029164 -0.097379 0.098893 20.28612 1.81369 6.22603 -0.051177 0.008483 0.017101 18.07610 1.81369 3.36615 0.051177 0.008483 -0.017101 8.29120 6.49558 3.33918 0.051177 -0.008483 -0.017101 10.50122 6.49558 6.19906 -0.051177 -0.008483 0.017101 18.86039 1.79581 6.87579 0.038231 -0.161034 0.104422 19.50183 1.79581 2.71640 -0.038231 -0.161034 -0.104422 9.71693 6.51346 2.68942 -0.038231 0.161034 -0.104422 9.07548 6.51346 6.84881 0.038231 0.161034 0.104422 3.67281 2.11099 3.14459 0.028708 -0.013808 0.021976 15.11960 2.11099 6.39365 -0.028708 -0.013808 -0.021976 24.90451 6.19828 6.42062 -0.028708 0.013808 -0.021976 13.45771 6.19828 3.17156 0.028708 0.013808 0.021976 22.31664 3.31225 2.82030 0.000387 -0.028897 -0.002164 16.04558 3.31225 6.77188 -0.000387 -0.028897 0.002164 6.26068 4.99702 6.74491 -0.000387 0.028897 0.002164 12.53174 4.99702 2.79333 0.000387 0.028897 -0.002164 12.94425 -0.00000 7.65640 0.125558 -0.000000 -0.048903 5.84816 -0.00000 1.88184 -0.125558 -0.000000 0.048903 12.07065 -0.00000 8.99512 0.019373 -0.000000 0.091486 6.72177 -0.00000 0.54312 -0.019373 -0.000000 -0.091486 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9159309489 eV energy without entropy= -675.9159309489 energy(sigma->0) = -675.91593095 d Force = 0.3042812E-01[ 0.232E-01, 0.377E-01] d Energy = 0.3194244E-01-0.151E-02 d Force = 0.8319208E+01[ 0.831E+01, 0.832E+01] d Ewald = 0.5633578E+01 0.269E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031942 1 .order -0.031726 -0.038999 -0.024454 (g-gl).g = 0.104E+00 g.g = 0.122E+00 gl.gl = 0.166E+00 g(Force) = 0.114E+00 g(Stress)= 0.819E-02 ortho =-0.170E-02 gamma = 0.62661 trial = 0.32257 opt step = 0.86489 (harmonic = 0.86489) maximal distance =0.02218904 next E = -675.936271 (d E = -0.05228) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7076719E-02 (-0.9709371E+00) number of electron 559.9999927 magnetization augmentation part 35.1258830 magnetization free energy = -0.675923919299E+03 energy without entropy= -0.675923919299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1327842E-01 (-0.1923136E-01) number of electron 559.9999927 magnetization augmentation part 35.1145581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1240 1.1240 free energy = -0.675937197719E+03 energy without entropy= -0.675937197719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2581599E-02 (-0.6884933E-03) number of electron 559.9999927 magnetization augmentation part 35.1102797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4702 1.0927 1.8478 free energy = -0.675934616121E+03 energy without entropy= -0.675934616121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.4877050E-03 (-0.3334278E-03) number of electron 559.9999927 magnetization augmentation part 35.1102797 magnetization free energy = -0.675934128416E+03 energy without entropy= -0.675934128416E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4300 2 -35.4300 3 -35.0579 4 -35.0579 5 -35.0919 6 -35.0919 7 -35.0919 8 -35.0919 9 -39.5336 10 -39.6214 11 -39.1479 12 -39.1479 13 -38.9674 14 -38.9673 15 -38.9674 16 -38.9673 17 -95.0358 18 -95.0358 19 -95.0358 20 -95.0358 21 -94.8775 22 -94.8775 23 -94.8775 24 -94.8775 25 -93.8554 26 -93.8554 27 -93.5914 28 -93.5914 29 -93.3718 30 -93.3718 31 -93.3718 32 -93.3718 33 -74.4477 34 -74.4477 35 -74.4477 36 -74.4477 37 -74.5022 38 -74.5022 39 -74.5022 40 -74.5022 41 -74.5412 42 -74.5412 43 -74.5412 44 -74.5412 45 -74.6810 46 -74.6810 47 -74.6810 48 -74.6810 49 -74.5501 50 -74.5501 51 -74.5501 52 -74.5501 53 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.22036 -0.00000 4.01868 0.050169 -0.000000 0.016462 5.56756 -0.00000 5.51243 -0.050169 -0.000000 -0.016462 3.03375 -0.00000 8.89490 0.014825 -0.000000 -0.017215 15.75417 -0.00000 0.63621 -0.014825 -0.000000 0.017215 22.67839 5.07710 8.11704 -0.002747 0.019732 0.007298 15.67807 5.07710 1.46127 0.002747 0.019732 -0.007298 5.89380 3.23781 1.43767 0.002747 -0.019732 -0.007298 12.89412 3.23781 8.09344 -0.002747 -0.019732 0.007298 9.39396 -0.00000 4.76555 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.50183 4.15745 4.75375 0.000000 -0.000000 -0.000000 14.28610 4.15745 4.77735 0.000000 -0.000000 -0.000000 19.35868 4.14547 2.39145 -0.007695 -0.003911 0.047084 18.99778 4.14547 7.18686 0.007695 -0.003911 -0.047084 9.21351 4.16944 7.16326 0.007695 0.003911 -0.047084 9.57441 4.16944 2.36785 -0.007695 0.003911 0.047084 21.07603 5.53902 4.95712 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10.48483 4.51826 8.72314 0.019431 0.011126 0.034711 20.64569 4.53253 3.97949 -0.007574 -0.084911 -0.065882 17.71077 4.53253 5.59881 0.007574 -0.084911 0.065882 7.92650 3.78238 5.57521 0.007574 0.084911 0.065882 10.86142 3.78238 3.95589 -0.007574 0.084911 -0.065882 20.52804 5.23085 6.30742 0.080976 0.077855 -0.113439 17.82842 5.23085 3.27089 -0.080976 0.077855 0.113439 8.04416 3.08405 3.24729 -0.080976 -0.077855 0.113439 10.74377 3.08405 6.28382 0.080976 -0.077855 -0.113439 20.65158 6.90571 4.53864 -0.044514 0.172226 -0.040147 17.70488 6.90571 5.03966 0.044514 0.172226 0.040147 7.92061 1.40920 5.01607 0.044514 -0.172226 0.040147 10.86731 1.40920 4.51504 -0.044514 -0.172226 -0.040147 20.22869 1.40688 9.24554 0.023839 0.098557 0.032445 18.12777 1.40688 0.33277 -0.023839 0.098557 -0.032445 8.34350 6.90803 0.30917 -0.023839 -0.098557 -0.032445 10.44442 6.90803 9.22194 0.023839 -0.098557 0.032445 20.97253 3.05182 1.57721 0.064634 -0.034874 -0.087780 17.38393 3.05182 8.00109 -0.064634 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-0.00000 8.99329 0.000320 -0.000000 0.052293 6.71320 -0.00000 0.53782 -0.000320 -0.000000 -0.052293 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9341284158 eV energy without entropy= -675.9341284158 energy(sigma->0) = -675.93412842 d Force = 0.1602914E-01[-0.690E-02, 0.390E-01] d Energy = 0.1819747E-01-0.217E-02 d Force = 0.1396292E+02[ 0.139E+02, 0.140E+02] d Ewald = 0.9455644E+01 0.451E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1687273E-01 (-0.1381617E+00) number of electron 559.9999917 magnetization augmentation part 35.1118922 magnetization free energy = -0.675951488855E+03 energy without entropy= -0.675951488855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1894240E-02 (-0.2783069E-02) number of electron 559.9999917 magnetization augmentation part 35.1064083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0595 1.0595 free energy = -0.675953383095E+03 energy without entropy= -0.675953383095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3026218E-03 (-0.7233118E-04) number of electron 559.9999917 magnetization augmentation part 35.1064083 magnetization free energy = -0.675953080474E+03 energy without entropy= -0.675953080474E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4301 2 -35.4301 3 -35.0625 4 -35.0625 5 -35.0919 6 -35.0919 7 -35.0919 8 -35.0919 9 -39.5359 10 -39.6378 11 -39.1490 12 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-38.3811 96 -38.3811 97 -38.3811 98 -38.3811 99 -38.8386 100 -38.8386 101 -38.8386 102 -38.8386 103 -38.1473 104 -38.1476 105 -38.1473 106 -38.1476 107 -38.8423 108 -38.8424 109 -38.8423 110 -38.8424 111 -38.7822 112 -38.7819 113 -38.7822 114 -38.7819 115 -38.9697 116 -38.9697 117 -38.9697 118 -38.9697 119 -38.6813 120 -38.6813 121 -38.6813 122 -38.6813 123 -38.4015 124 -38.4018 125 -38.4015 126 -38.4018 127 -38.7557 128 -38.7557 129 -38.9065 130 -38.9065 E-fermi : -0.3652 XC(G=0): -8.4868 alpha+bet : -7.6314 Fermi energy: -0.3651597636 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1519 2.00000 2 -28.1519 2.00000 3 -27.8244 2.00000 4 -27.8241 2.00000 5 -27.8167 2.00000 6 -27.8166 2.00000 7 -27.8021 2.00000 8 -27.8019 2.00000 9 -23.4718 2.00000 10 -23.4624 2.00000 11 -23.4092 2.00000 12 -23.4062 2.00000 13 -23.2319 2.00000 14 -23.2252 2.00000 15 -23.1754 2.00000 16 -23.1695 2.00000 17 -20.8260 2.00000 18 -20.8173 2.00000 19 -20.5604 2.00000 20 -20.5475 2.00000 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3.23846 8.09212 -0.002571 -0.021201 0.006875 9.39243 -0.00000 4.76406 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.50066 4.15857 4.75311 -0.000000 -0.000000 -0.000000 14.28420 4.15857 4.77501 -0.000000 -0.000000 -0.000000 19.35661 4.14601 2.38890 -0.006871 0.009372 0.035121 18.99532 4.14601 7.18301 0.006871 0.009372 -0.035121 9.21178 4.17114 7.16111 0.006871 -0.009372 -0.035121 9.57308 4.17114 2.36701 -0.006871 -0.009372 0.035121 21.07310 5.54065 4.95373 -0.011714 -0.095937 0.212274 17.27883 5.54065 4.61817 0.011714 -0.095937 -0.212274 7.49530 2.77649 4.59628 0.011714 0.095937 -0.212274 11.28956 2.77649 4.93184 -0.011714 0.095937 0.212274 16.84366 2.74917 9.37180 -0.286273 -0.007668 -0.049957 21.50827 2.74917 0.20010 0.286273 -0.007668 0.049957 11.72474 5.56797 0.17821 0.286273 0.007668 0.049957 7.06012 5.56797 9.34991 -0.286273 0.007668 -0.049957 3.89520 -0.00000 2.62870 -0.007832 -0.000000 0.037656 14.88966 -0.00000 6.89942 0.007832 -0.000000 -0.037656 2.13273 -0.00000 5.88302 0.001623 -0.000000 -0.008514 16.65213 -0.00000 3.64510 -0.001623 -0.000000 0.008514 22.94695 6.55006 1.34097 -0.031380 -0.027972 0.022188 15.40499 6.55006 8.23093 0.031380 -0.027972 -0.022188 5.62145 1.76709 8.20904 0.031380 0.027972 -0.022188 13.16341 1.76709 1.31908 -0.031380 0.027972 0.022188 20.26659 3.79776 8.74419 0.014541 -0.034339 0.046151 18.08535 3.79776 0.82772 -0.014541 -0.034339 -0.046151 8.30181 4.51939 0.80582 -0.014541 0.034339 -0.046151 10.48305 4.51939 8.72230 0.014541 0.034339 0.046151 20.64362 4.53320 3.97576 -0.011610 -0.058353 -0.037480 17.70831 4.53320 5.59615 0.011610 -0.058353 0.037480 7.92478 3.78395 5.57425 0.011610 0.058353 0.037480 10.86008 3.78395 3.95387 -0.011610 0.058353 -0.037480 20.52681 5.23451 6.30492 0.054744 0.068246 -0.105681 17.82512 5.23451 3.26698 -0.054744 0.068246 0.105681 8.04159 3.08264 3.24509 -0.054744 -0.068246 0.105681 10.74327 3.08264 6.28303 0.054744 -0.068246 -0.105681 20.65066 6.90880 4.53467 -0.053947 0.135600 -0.038511 17.70127 6.90880 5.03723 0.053947 0.135600 0.038511 7.91774 1.40834 5.01534 0.053947 -0.135600 0.038511 10.86712 1.40834 4.51278 -0.053947 -0.135600 -0.038511 20.22624 1.40658 9.24290 0.011480 0.098325 0.034447 18.12569 1.40658 0.32901 -0.011480 0.098325 -0.034447 8.34216 6.91057 0.30712 -0.011480 -0.098325 -0.034447 10.44270 6.91057 9.22100 0.011480 -0.098325 0.034447 20.97218 3.05199 1.57465 0.056617 -0.039306 -0.096073 17.37975 3.05199 7.99725 -0.056617 -0.039306 0.096073 7.59621 5.26516 7.97536 -0.056617 0.039306 0.096073 11.18865 5.26516 1.55276 0.056617 0.039306 -0.096073 22.56276 5.56274 5.04826 0.020727 0.014367 -0.001383 15.78917 5.56274 4.52364 -0.020727 0.014367 0.001383 6.00563 2.75440 4.50175 -0.020727 -0.014367 0.001383 12.77923 2.75440 5.02637 0.020727 -0.014367 -0.001383 3.42098 2.72031 0.18398 -0.351533 0.013078 0.009582 15.36388 2.72031 9.34414 0.351533 0.013078 -0.009582 25.14741 5.59683 9.36603 0.351533 -0.013078 -0.009582 13.20452 5.59683 0.20587 -0.351533 -0.013078 0.009582 0.66100 -0.00000 2.15792 0.045140 -0.000000 0.096652 18.12386 -0.00000 7.37020 -0.045140 -0.000000 -0.096652 9.70124 -0.00000 6.90995 -0.129638 -0.000000 -0.463397 9.08362 -0.00000 2.61817 0.129638 -0.000000 0.463397 3.66223 2.87870 6.21766 -0.145801 -0.128371 -0.077995 15.12263 2.87870 3.31046 0.145801 -0.128371 0.077995 24.90617 5.43845 3.33236 0.145801 0.128371 0.077995 13.44576 5.43845 6.23955 -0.145801 0.128371 -0.077995 19.93467 5.91402 1.52635 0.232149 0.005764 -0.022119 18.41726 5.91402 8.04555 -0.232149 0.005764 0.022119 8.63373 2.40312 8.02366 -0.232149 -0.005764 0.022119 10.15113 2.40312 1.50446 0.232149 -0.005764 -0.022119 19.43742 2.33085 6.30543 -0.048906 -0.098026 0.062250 18.91451 2.33085 3.26647 0.048906 -0.098026 -0.062250 9.13098 5.98630 3.24458 0.048906 0.098026 -0.062250 9.65388 5.98630 6.28354 -0.048906 0.098026 0.062250 3.58083 3.09160 3.24708 -0.109142 0.010974 -0.051004 15.20403 3.09160 6.28104 0.109142 0.010974 0.051004 24.98756 5.22554 6.30293 0.109142 -0.010974 0.051004 13.36437 5.22554 3.26897 -0.109142 -0.010974 -0.051004 12.01980 -0.00000 8.01179 0.076461 -0.000000 -0.001390 6.76506 -0.00000 1.51633 -0.076461 -0.000000 0.001390 1.63940 -0.00000 2.32628 0.036422 -0.000000 -0.065529 17.14546 -0.00000 7.20184 -0.036422 -0.000000 0.065529 0.24886 -0.00000 3.04242 0.013553 -0.000000 0.078358 18.53599 -0.00000 6.48570 -0.013553 -0.000000 -0.078358 10.63238 -0.00000 7.30811 0.114332 -0.000000 0.104850 8.15248 -0.00000 2.22001 -0.114332 -0.000000 -0.104850 9.07844 -0.00000 7.65146 -0.092767 -0.000000 0.233312 9.70642 -0.00000 1.87666 0.092767 -0.000000 -0.233312 4.31700 2.53926 6.90062 -0.039394 -0.048356 -0.022389 14.46786 2.53926 2.62750 0.039394 -0.048356 0.022389 24.25140 5.77788 2.64939 0.039394 0.048356 0.022389 14.10053 5.77788 6.92252 -0.039394 0.048356 -0.022389 3.10441 2.09712 5.97015 0.156149 0.179304 0.105158 15.68045 2.09712 3.55797 -0.156149 0.179304 -0.105158 25.46399 6.22003 3.57986 -0.156149 -0.179304 -0.105158 12.88794 6.22003 5.99204 0.156149 -0.179304 0.105158 20.91917 6.06878 1.45321 -0.163638 -0.025067 -0.006472 17.43277 6.06878 8.11869 0.163638 -0.025067 0.006472 7.64923 2.24837 8.09680 0.163638 0.025067 0.006472 11.13563 2.24837 1.43132 -0.163638 0.025067 -0.006472 19.61005 6.53831 2.20420 -0.012994 0.114614 0.133055 18.74188 6.53831 7.36770 0.012994 0.114614 -0.133055 8.95834 1.77883 7.34581 0.012994 -0.114614 -0.133055 9.82652 1.77883 2.18231 -0.012994 -0.114614 0.133055 20.27432 1.81995 6.21821 -0.073020 0.035444 -0.004280 18.07761 1.81995 3.35370 0.073020 0.035444 0.004280 8.29407 6.49719 3.33181 0.073020 -0.035444 0.004280 10.49079 6.49719 6.19631 -0.073020 -0.035444 -0.004280 18.85903 1.79025 6.88505 0.063623 -0.099420 0.043240 19.49290 1.79025 2.68686 -0.063623 -0.099420 -0.043240 9.70936 6.52689 2.66497 -0.063623 0.099420 -0.043240 9.07549 6.52689 6.86315 0.063623 0.099420 0.043240 3.67466 2.11300 3.14589 0.026494 -0.019875 0.020834 15.11020 2.11300 6.38223 -0.026494 -0.019875 -0.020834 24.89374 6.20415 6.40412 -0.026494 0.019875 -0.020834 13.45819 6.20415 3.16778 0.026494 0.019875 0.020834 22.31036 3.30989 2.80531 0.084955 -0.052914 0.043614 16.04157 3.30989 6.76660 -0.084955 -0.052914 -0.043614 6.25804 5.00726 6.74470 -0.084955 0.052914 -0.043614 12.52682 5.00726 2.78342 0.084955 0.052914 0.043614 12.94433 -0.00000 7.65001 0.009768 -0.000000 -0.009365 5.84053 -0.00000 1.87811 -0.009768 -0.000000 0.009365 12.07516 -0.00000 8.99280 -0.004982 -0.000000 0.027489 6.70970 -0.00000 0.53532 0.004982 -0.000000 -0.027489 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9530804736 eV energy without entropy= -675.9530804736 energy(sigma->0) = -675.95308047 d Force = 0.1825018E-01[ 0.171E-01, 0.194E-01] d Energy = 0.1895206E-01-0.702E-03 d Force = 0.2356734E+01[ 0.235E+01, 0.236E+01] d Ewald = 0.3402102E+00 0.202E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.018952 1 .order -0.018889 -0.020140 -0.017638 (g-gl).g = 0.234E+00 g.g = 0.215E+00 gl.gl = 0.122E+00 g(Force) = 0.212E+00 g(Stress)= 0.275E-02 ortho =-0.105E-01 gamma = 1.91715 trial = 0.10344 opt step = 0.41375 (harmonic = 0.83248) maximal distance =0.02171255 next E = -676.015176 (d E = -0.08105) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1997563E-01 (-0.1229715E+01) number of electron 559.9999899 magnetization augmentation part 35.1057396 magnetization free energy = -0.675973358722E+03 energy without entropy= -0.675973358722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1628143E-01 (-0.2382542E-01) number of electron 559.9999899 magnetization augmentation part 35.0885086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0554 1.0554 free energy = -0.675989640149E+03 energy without entropy= -0.675989640149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2606691E-02 (-0.7338174E-03) number of electron 559.9999899 magnetization augmentation part 35.0862900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4442 1.0965 1.7919 free energy = -0.675987033458E+03 energy without entropy= -0.675987033458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4928 total energy-change (2. order) : 0.4511433E-03 (-0.4087299E-03) number of electron 559.9999899 magnetization augmentation part 35.0862900 magnetization free energy = -0.675986582315E+03 energy without entropy= -0.675986582315E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4207 2 -35.4207 3 -35.0746 4 -35.0746 5 -35.0976 6 -35.0976 7 -35.0976 8 -35.0976 9 -39.5217 10 -39.6760 11 -39.1595 12 -39.1595 13 -39.0044 14 -39.0044 15 -39.0044 16 -39.0044 17 -95.0499 18 -95.0499 19 -95.0499 20 -95.0499 21 -94.8901 22 -94.8901 23 -94.8901 24 -94.8901 25 -93.8554 26 -93.8554 27 -93.5764 28 -93.5764 29 -93.3694 30 -93.3694 31 -93.3694 32 -93.3694 33 -74.4569 34 -74.4569 35 -74.4569 36 -74.4569 37 -74.5410 38 -74.5410 39 -74.5410 40 -74.5410 41 -74.5736 42 -74.5736 43 -74.5736 44 -74.5736 45 -74.6694 46 -74.6694 47 -74.6694 48 -74.6694 49 -74.5831 50 -74.5831 51 -74.5831 52 -74.5831 53 -74.5741 54 -74.5741 55 -74.5741 56 -74.5741 57 -74.6067 58 -74.6066 59 -74.6067 60 -74.6066 61 -74.2013 62 -74.2013 63 -74.2013 64 -74.2013 65 -76.1472 66 -76.1472 67 -75.7233 68 -75.7233 69 -75.2926 70 -75.2926 71 -75.2926 72 -75.2926 73 -74.9239 74 -74.9239 75 -74.9239 76 -74.9239 77 -75.2119 78 -75.2119 79 -75.2119 80 -75.2119 81 -75.1829 82 -75.1829 83 -75.1829 84 -75.1829 85 -75.3213 86 -75.3213 87 -39.2605 88 -39.2605 89 -40.0040 90 -40.0040 91 -38.3970 92 -38.3970 93 -39.9077 94 -39.9077 95 -38.3602 96 -38.3601 97 -38.3602 98 -38.3601 99 -38.8653 100 -38.8653 101 -38.8653 102 -38.8653 103 -38.1589 104 -38.1592 105 -38.1589 106 -38.1592 107 -38.7855 108 -38.7855 109 -38.7855 110 -38.7855 111 -38.7986 112 -38.7983 113 -38.7986 114 -38.7983 115 -38.9391 116 -38.9391 117 -38.9391 118 -38.9391 119 -38.6725 120 -38.6724 121 -38.6725 122 -38.6724 123 -38.4044 124 -38.4047 125 -38.4044 126 -38.4047 127 -38.7130 128 -38.7130 129 -38.8606 130 -38.8606 E-fermi : -0.3721 XC(G=0): -8.4845 alpha+bet : -7.6263 Fermi energy: -0.3720611381 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1431 2.00000 2 -28.1431 2.00000 3 -27.8304 2.00000 4 -27.8300 2.00000 5 -27.8227 2.00000 6 -27.8225 2.00000 7 -27.8142 2.00000 8 -27.8140 2.00000 9 -23.4679 2.00000 10 -23.4586 2.00000 11 -23.4056 2.00000 12 -23.4026 2.00000 13 -23.2516 2.00000 14 -23.2449 2.00000 15 -23.1964 2.00000 16 -23.1905 2.00000 17 -20.8267 2.00000 18 -20.8181 2.00000 19 -20.5426 2.00000 20 -20.5292 2.00000 21 -19.9607 2.00000 22 -19.9535 2.00000 23 -19.9514 2.00000 24 -19.9287 2.00000 25 -19.8950 2.00000 26 -19.8808 2.00000 27 -19.8492 2.00000 28 -19.8481 2.00000 29 -19.8217 2.00000 30 -19.8200 2.00000 31 -19.8131 2.00000 32 -19.8040 2.00000 33 -19.7495 2.00000 34 -19.7432 2.00000 35 -19.6633 2.00000 36 -19.6437 2.00000 37 -19.5671 2.00000 38 -19.5431 2.00000 39 -19.3230 2.00000 40 -19.2873 2.00000 41 -19.2695 2.00000 42 -19.2671 2.00000 43 -19.2181 2.00000 44 -19.2060 2.00000 45 -19.1880 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-0.025188 0.000000 -0.057220 6.69919 -0.00000 0.52784 0.025188 0.000000 0.057220 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9865823152 eV energy without entropy= -675.9865823152 energy(sigma->0) = -675.98658232 d Force = 0.3237340E-01[ 0.135E-01, 0.513E-01] d Energy = 0.3350184E-01-0.113E-02 d Force = 0.7048265E+01[ 0.703E+01, 0.707E+01] d Ewald = 0.1002369E+01 0.605E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.1423472E-02 (-0.1069962E+00) number of electron 559.9999898 magnetization augmentation part 35.0886535 magnetization free energy = -0.675988456930E+03 energy without entropy= -0.675988456930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1448413E-02 (-0.2176997E-02) number of electron 559.9999898 magnetization augmentation part 35.0833737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0975 1.0975 free energy = -0.675989905343E+03 energy without entropy= -0.675989905343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2237284E-03 (-0.6154165E-04) number of electron 559.9999898 magnetization augmentation part 35.0833737 magnetization free energy = -0.675989681615E+03 energy without entropy= -0.675989681615E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4186 2 -35.4186 3 -35.0801 4 -35.0801 5 -35.1014 6 -35.1014 7 -35.1014 8 -35.1014 9 -39.5173 10 -39.6879 11 -39.1615 12 -39.1615 13 -39.0127 14 -39.0127 15 -39.0127 16 -39.0127 17 -95.0524 18 -95.0525 19 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-0.073360 -0.103783 -0.055828 12.88305 6.22409 5.98518 0.073360 -0.103783 0.055828 20.90903 6.07096 1.44712 -0.099246 -0.002896 -0.034742 17.42532 6.07096 8.09995 0.099246 -0.002896 0.034742 7.64463 2.25486 8.08468 0.099246 0.002896 0.034742 11.12834 2.25486 1.43186 -0.099246 0.002896 -0.034742 19.61328 6.55020 2.21224 0.045532 -0.035538 -0.022560 18.72107 6.55020 7.33484 -0.045532 -0.035538 0.022560 8.94038 1.77562 7.31957 -0.045532 0.035538 0.022560 9.83259 1.77562 2.19697 0.045532 0.035538 -0.022560 20.25706 1.82712 6.20833 -0.033909 0.026303 -0.035012 18.07730 1.82712 3.33875 0.033909 0.026303 0.035012 8.29661 6.49870 3.32348 0.033909 -0.026303 0.035012 10.47637 6.49870 6.19306 -0.033909 -0.026303 -0.035012 18.85470 1.78287 6.89405 0.097719 -0.014188 -0.036360 19.47965 1.78287 2.65303 -0.097719 -0.014188 0.036360 9.69896 6.54295 2.63776 -0.097719 0.014188 0.036360 9.07401 6.54295 6.87878 0.097719 0.014188 -0.036360 3.67602 2.11481 3.14752 0.012515 0.014658 0.022540 15.09695 2.11481 6.36902 -0.012515 0.014658 -0.022540 24.87764 6.21101 6.38429 -0.012515 -0.014658 -0.022540 13.45671 6.21101 3.16279 0.012515 -0.014658 0.022540 22.30158 3.30685 2.78781 0.030029 -0.044052 0.013709 16.03278 3.30685 6.75927 -0.030029 -0.044052 -0.013709 6.25209 5.01897 6.74400 -0.030029 0.044052 -0.013709 12.52089 5.01897 2.77254 0.030029 0.044052 0.013709 12.94194 -0.00000 7.64256 -0.090153 0.000000 0.021697 5.83103 -0.00000 1.87398 0.090153 0.000000 -0.021697 12.07686 -0.00000 8.99089 -0.029253 0.000000 -0.078787 6.69611 -0.00000 0.52565 0.029253 0.000000 0.078787 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9896816149 eV energy without entropy= -675.9896816149 energy(sigma->0) = -675.98968161 d Force = 0.3294048E-02[ 0.264E-02, 0.395E-02] d Energy = 0.3099300E-02 0.195E-03 d Force = 0.2059629E+01[ 0.206E+01, 0.206E+01] d Ewald = 0.2877953E+00 0.177E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.4214047E-02 (-0.2502396E+00) number of electron 559.9999899 magnetization augmentation part 35.0832147 magnetization free energy = -0.675985691296E+03 energy without entropy= -0.675985691296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3205533E-02 (-0.4794610E-02) number of electron 559.9999899 magnetization augmentation part 35.0752805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0668 1.0668 free energy = -0.675988896829E+03 energy without entropy= -0.675988896829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.5318086E-03 (-0.1382038E-03) number of electron 559.9999899 magnetization augmentation part 35.0752805 magnetization free energy = -0.675988365020E+03 energy without entropy= -0.675988365020E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4158 2 -35.4158 3 -35.0869 4 -35.0869 5 -35.1061 6 -35.1061 7 -35.1061 8 -35.1061 9 -39.5111 10 -39.7037 11 -39.1659 12 -39.1660 13 -39.0238 14 -39.0238 15 -39.0238 16 -39.0238 17 -95.0564 18 -95.0564 19 -95.0564 20 -95.0564 21 -94.9036 22 -94.9036 23 -94.9036 24 -94.9036 25 -93.8590 26 -93.8590 27 -93.5694 28 -93.5694 29 -93.3706 30 -93.3706 31 -93.3706 32 -93.3706 33 -74.4558 34 -74.4558 35 -74.4558 36 -74.4558 37 -74.5648 38 -74.5648 39 -74.5648 40 -74.5648 41 -74.5951 42 -74.5951 43 -74.5951 44 -74.5951 45 -74.6684 46 -74.6684 47 -74.6684 48 -74.6684 49 -74.6074 50 -74.6074 51 -74.6074 52 -74.6074 53 -74.5832 54 -74.5832 55 -74.5832 56 -74.5832 57 -74.5896 58 -74.5896 59 -74.5896 60 -74.5896 61 -74.2135 62 -74.2135 63 -74.2135 64 -74.2135 65 -76.1481 66 -76.1481 67 -75.7461 68 -75.7461 69 -75.2961 70 -75.2962 71 -75.2961 72 -75.2962 73 -74.9141 74 -74.9141 75 -74.9141 76 -74.9141 77 -75.2181 78 -75.2181 79 -75.2181 80 -75.2181 81 -75.1784 82 -75.1783 83 -75.1784 84 -75.1783 85 -75.2931 86 -75.2931 87 -39.2660 88 -39.2660 89 -39.9906 90 -39.9906 91 -38.3920 92 -38.3920 93 -39.8689 94 -39.8689 95 -38.3450 96 -38.3450 97 -38.3450 98 -38.3450 99 -38.8852 100 -38.8852 101 -38.8852 102 -38.8852 103 -38.1649 104 -38.1652 105 -38.1649 106 -38.1652 107 -38.7455 108 -38.7454 109 -38.7455 110 -38.7454 111 -38.8038 112 -38.8035 113 -38.8038 114 -38.8035 115 -38.9217 116 -38.9218 117 -38.9217 118 -38.9218 119 -38.6649 120 -38.6649 121 -38.6649 122 -38.6649 123 -38.4103 124 -38.4106 125 -38.4103 126 -38.4106 127 -38.6809 128 -38.6809 129 -38.8281 130 -38.8281 E-fermi : -0.3727 XC(G=0): -8.4828 alpha+bet : -7.6224 Fermi energy: -0.3726804712 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1379 2.00000 2 -28.1379 2.00000 3 -27.8383 2.00000 4 -27.8377 2.00000 5 -27.8306 2.00000 6 -27.8302 2.00000 7 -27.8257 2.00000 8 -27.8255 2.00000 9 -23.4650 2.00000 10 -23.4558 2.00000 11 -23.4028 2.00000 12 -23.3999 2.00000 13 -23.2700 2.00000 14 -23.2633 2.00000 15 -23.2156 2.00000 16 -23.2098 2.00000 17 -20.8282 2.00000 18 -20.8197 2.00000 19 -20.5350 2.00000 20 -20.5211 2.00000 21 -19.9633 2.00000 22 -19.9553 2.00000 23 -19.9534 2.00000 24 -19.9316 2.00000 25 -19.8960 2.00000 26 -19.8824 2.00000 27 -19.8540 2.00000 28 -19.8534 2.00000 29 -19.8116 2.00000 30 -19.8029 2.00000 31 -19.7913 2.00000 32 -19.7900 2.00000 33 -19.7509 2.00000 34 -19.7446 2.00000 35 -19.6471 2.00000 36 -19.6310 2.00000 37 -19.5522 2.00000 38 -19.5316 2.00000 39 -19.3215 2.00000 40 -19.2908 2.00000 41 -19.2774 2.00000 42 -19.2761 2.00000 43 -19.2246 2.00000 44 -19.2097 2.00000 45 -19.1973 2.00000 46 -19.1968 2.00000 47 -19.1830 2.00000 48 -19.1390 2.00000 49 -19.1322 2.00000 50 -19.1244 2.00000 51 -19.1167 2.00000 52 -19.1018 2.00000 53 -19.0776 2.00000 54 -19.0722 2.00000 55 -19.0323 2.00000 56 -19.0165 2.00000 57 -18.9954 2.00000 58 -18.9950 2.00000 59 -18.9784 2.00000 60 -18.9672 2.00000 61 -18.9282 2.00000 62 -18.9212 2.00000 63 -13.4537 2.00000 64 -13.4530 2.00000 65 -13.1057 2.00000 66 -13.1018 2.00000 67 -13.0850 2.00000 68 -13.0828 2.00000 69 -12.9585 2.00000 70 -12.9579 2.00000 71 -11.6632 2.00000 72 -11.6627 2.00000 73 -11.6376 2.00000 74 -11.6350 2.00000 75 -11.6141 2.00000 76 -11.6139 2.00000 77 -11.4307 2.00000 78 -11.4295 2.00000 79 -11.3794 2.00000 80 -11.3770 2.00000 81 -11.3640 2.00000 82 -11.3570 2.00000 83 -11.3515 2.00000 84 -11.3501 2.00000 85 -11.3484 2.00000 86 -11.3472 2.00000 87 -11.3310 2.00000 88 -11.3296 2.00000 89 -11.3284 2.00000 90 -11.3148 2.00000 91 -11.3135 2.00000 92 -11.3036 2.00000 93 -11.3031 2.00000 94 -11.2960 2.00000 95 -9.6091 2.00000 96 -9.4204 2.00000 97 -9.3774 2.00000 98 -9.2745 2.00000 99 -9.2067 2.00000 100 -9.0180 2.00000 101 -8.9718 2.00000 102 -8.8663 2.00000 103 -8.6083 2.00000 104 -8.5889 2.00000 105 -8.4611 2.00000 106 -8.4334 2.00000 107 -7.9439 2.00000 108 -7.8658 2.00000 109 -7.8356 2.00000 110 -7.8204 2.00000 111 -7.7753 2.00000 112 -7.7663 2.00000 113 -7.7398 2.00000 114 -7.6734 2.00000 115 -7.6502 2.00000 116 -7.6468 2.00000 117 -7.6343 2.00000 118 -7.6328 2.00000 119 -7.6175 2.00000 120 -7.5445 2.00000 121 -7.5038 2.00000 122 -7.4696 2.00000 123 -7.4411 2.00000 124 -7.3771 2.00000 125 -7.1812 2.00000 126 -7.1164 2.00000 127 -7.0655 2.00000 128 -7.0582 2.00000 129 -6.8880 2.00000 130 -6.8754 2.00000 131 -6.7490 2.00000 132 -6.7392 2.00000 133 -6.7275 2.00000 134 -6.7146 2.00000 135 -6.6983 2.00000 136 -6.5753 2.00000 137 -6.5370 2.00000 138 -6.4799 2.00000 139 -6.4146 2.00000 140 -6.4107 2.00000 141 -6.3829 2.00000 142 -6.3663 2.00000 143 -6.3056 2.00000 144 -6.2986 2.00000 145 -6.1251 2.00000 146 -6.1064 2.00000 147 -5.9471 2.00000 148 -5.8857 2.00000 149 -5.7644 2.00000 150 -5.7514 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2.00000 201 -2.8954 2.00000 202 -2.8055 2.00000 203 -2.7977 2.00000 204 -2.7827 2.00000 205 -2.7422 2.00000 206 -2.7361 2.00000 207 -2.7029 2.00000 208 -2.6515 2.00000 209 -2.6096 2.00000 210 -2.5828 2.00000 211 -2.5783 2.00000 212 -2.5099 2.00000 213 -2.4911 2.00000 214 -2.4802 2.00000 215 -2.4450 2.00000 216 -2.4323 2.00000 217 -2.4257 2.00000 218 -2.3320 2.00000 219 -2.3103 2.00000 220 -2.2683 2.00000 221 -2.2454 2.00000 222 -2.2086 2.00000 223 -2.1957 2.00000 224 -2.0482 2.00000 225 -1.9646 2.00000 226 -1.9622 2.00000 227 -1.9592 2.00000 228 -1.9247 2.00000 229 -1.8372 2.00000 230 -1.7646 2.00000 231 -1.7554 2.00000 232 -1.7429 2.00000 233 -1.7204 2.00000 234 -1.6743 2.00000 235 -1.6693 2.00000 236 -1.6428 2.00000 237 -1.6087 2.00000 238 -1.5882 2.00000 239 -1.5163 2.00000 240 -1.5082 2.00000 241 -1.4825 2.00000 242 -1.4534 2.00000 243 -1.4007 2.00000 244 -1.3672 2.00000 245 -1.3521 2.00000 246 -1.2834 2.00000 247 -1.2623 2.00000 248 -1.2610 2.00000 249 -1.2209 2.00000 250 -1.1988 2.00000 251 -1.1981 2.00000 252 -1.1690 2.00000 253 -1.1597 2.00000 254 -1.1367 2.00000 255 -1.1271 2.00000 256 -1.1109 2.00000 257 -1.0681 2.00000 258 -1.0514 2.00000 259 -1.0382 2.00000 260 -1.0329 2.00000 261 -1.0328 2.00000 262 -1.0098 2.00000 263 -0.9974 2.00000 264 -0.9847 2.00000 265 -0.9338 2.00000 266 -0.9213 2.00000 267 -0.9170 2.00000 268 -0.9156 2.00000 269 -0.8878 2.00000 270 -0.8732 2.00000 271 -0.8719 2.00000 272 -0.8706 2.00000 273 -0.8494 2.00000 274 -0.8281 2.00000 275 -0.7562 2.00000 276 -0.7238 2.00000 277 -0.7224 2.00000 278 -0.7189 2.00000 279 -0.6305 2.00000 280 -0.6190 2.00000 281 4.2256 0.00000 282 5.0941 0.00000 283 5.5332 0.00000 284 5.8619 0.00000 285 5.9343 0.00000 286 6.1481 0.00000 287 6.2064 0.00000 288 6.2539 0.00000 289 6.3643 0.00000 290 6.3779 0.00000 291 6.7348 0.00000 292 6.7760 0.00000 293 6.7870 0.00000 294 6.9301 0.00000 295 7.0166 0.00000 296 7.0366 0.00000 297 7.1554 0.00000 298 7.1873 0.00000 299 7.3064 0.00000 300 7.3328 0.00000 301 7.3813 0.00000 302 7.4367 0.00000 303 7.4743 0.00000 304 7.5172 0.00000 305 7.5484 0.00000 306 7.6011 0.00000 307 7.6521 0.00000 308 7.6535 0.00000 309 7.6606 0.00000 310 7.6683 0.00000 311 7.7819 0.00000 312 7.8078 0.00000 313 7.8087 0.00000 314 7.8100 0.00000 315 7.9013 0.00000 316 7.9125 0.00000 317 7.9599 0.00000 318 7.9625 0.00000 319 8.0061 0.00000 320 8.0202 0.00000 321 8.0350 0.00000 322 8.0372 0.00000 323 8.1138 0.00000 324 8.1404 0.00000 325 8.1625 0.00000 326 8.1912 0.00000 327 8.2388 0.00000 328 8.2438 0.00000 329 8.3267 0.00000 330 8.3773 0.00000 331 8.3965 0.00000 332 8.4319 0.00000 333 8.4655 0.00000 334 8.4865 0.00000 335 8.4914 0.00000 336 8.6051 0.00000 337 8.6159 0.00000 338 8.6326 0.00000 339 8.6503 0.00000 340 8.6620 0.00000 341 8.6861 0.00000 342 8.7525 0.00000 343 8.7671 0.00000 344 8.7728 0.00000 345 8.8202 0.00000 346 8.8303 0.00000 347 8.8522 0.00000 348 8.9168 0.00000 349 8.9235 0.00000 350 8.9339 0.00000 351 8.9715 0.00000 352 9.0076 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1379 2.00000 2 -28.1379 2.00000 3 -27.8380 2.00000 4 -27.8380 2.00000 5 -27.8304 2.00000 6 -27.8304 2.00000 7 -27.8256 2.00000 8 -27.8256 2.00000 9 -23.4641 2.00000 10 -23.4567 2.00000 11 -23.4037 2.00000 12 -23.3990 2.00000 13 -23.2705 2.00000 14 -23.2627 2.00000 15 -23.2150 2.00000 16 -23.2104 2.00000 17 -20.8283 2.00000 18 -20.8197 2.00000 19 -20.5351 2.00000 20 -20.5213 2.00000 21 -19.9665 2.00000 22 -19.9542 2.00000 23 -19.9477 2.00000 24 -19.9343 2.00000 25 -19.8996 2.00000 26 -19.8790 2.00000 27 -19.8533 2.00000 28 -19.8531 2.00000 29 -19.8103 2.00000 30 -19.8082 2.00000 31 -19.7908 2.00000 32 -19.7906 2.00000 33 -19.7469 2.00000 34 -19.7462 2.00000 35 -19.6472 2.00000 36 -19.6302 2.00000 37 -19.5516 2.00000 38 -19.5326 2.00000 39 -19.3195 2.00000 40 -19.2958 2.00000 41 -19.2781 2.00000 42 -19.2744 2.00000 43 -19.2205 2.00000 44 -19.2108 2.00000 45 -19.2090 2.00000 46 -19.1841 2.00000 47 -19.1802 2.00000 48 -19.1517 2.00000 49 -19.1289 2.00000 50 -19.1226 2.00000 51 -19.1097 2.00000 52 -19.1056 2.00000 53 -19.0785 2.00000 54 -19.0710 2.00000 55 -19.0321 2.00000 56 -19.0187 2.00000 57 -18.9956 2.00000 58 -18.9933 2.00000 59 -18.9779 2.00000 60 -18.9681 2.00000 61 -18.9290 2.00000 62 -18.9206 2.00000 63 -13.4535 2.00000 64 -13.4532 2.00000 65 -13.1044 2.00000 66 -13.1033 2.00000 67 -13.0842 2.00000 68 -13.0835 2.00000 69 -12.9586 2.00000 70 -12.9576 2.00000 71 -11.6635 2.00000 72 -11.6626 2.00000 73 -11.6368 2.00000 74 -11.6358 2.00000 75 -11.6140 2.00000 76 -11.6140 2.00000 77 -11.4303 2.00000 78 -11.4301 2.00000 79 -11.3782 2.00000 80 -11.3782 2.00000 81 -11.3599 2.00000 82 -11.3594 2.00000 83 -11.3542 2.00000 84 -11.3537 2.00000 85 -11.3456 2.00000 86 -11.3452 2.00000 87 -11.3328 2.00000 88 -11.3328 2.00000 89 -11.3179 2.00000 90 -11.3176 2.00000 91 -11.3131 2.00000 92 -11.3131 2.00000 93 -11.2972 2.00000 94 -11.2968 2.00000 95 -9.5733 2.00000 96 -9.5018 2.00000 97 -9.3447 2.00000 98 -9.2762 2.00000 99 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-0.00000 0.52226 0.037979 0.000000 0.115690 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9883650203 eV energy without entropy= -675.9883650203 energy(sigma->0) = -675.98836502 d Force = 0.6528426E-03[-0.277E-02, 0.408E-02] d Energy =-0.1316595E-02 0.197E-02 d Force = 0.3175220E+01[ 0.317E+01, 0.318E+01] d Ewald = 0.4388028E+00 0.274E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.6368449E-04 (-0.8648718E-01) number of electron 559.9999898 magnetization augmentation part 35.0774528 magnetization free energy = -0.675988833144E+03 energy without entropy= -0.675988833144E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1401295E-02 (-0.1863790E-02) number of electron 559.9999898 magnetization augmentation part 35.0826334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9552 0.9552 free energy = -0.675990234439E+03 energy without entropy= -0.675990234439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2816 total energy-change (2. order) : 0.2157056E-03 (-0.3886132E-04) number of electron 559.9999898 magnetization augmentation part 35.0826334 magnetization free energy = -0.675990018733E+03 energy without entropy= -0.675990018733E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4105 2 -35.4105 3 -35.0841 4 -35.0841 5 -35.1025 6 -35.1025 7 -35.1025 8 -35.1025 9 -39.5083 10 -39.7029 11 -39.1633 12 -39.1633 13 -39.0230 14 -39.0230 15 -39.0230 16 -39.0230 17 -95.0535 18 -95.0535 19 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2.11508 6.36704 -0.010330 0.019371 -0.023842 24.87524 6.21204 6.38132 -0.010330 -0.019371 -0.023842 13.45649 6.21204 3.16205 0.010330 -0.019371 0.023842 22.30026 3.30640 2.78520 0.019737 -0.043472 0.008581 16.03146 3.30640 6.75817 -0.019737 -0.043472 -0.008581 6.25120 5.02072 6.74389 -0.019737 0.043472 -0.008581 12.52000 5.02072 2.77092 0.019737 0.043472 0.008581 12.94159 -0.00000 7.64145 -0.106629 -0.000000 0.026040 5.82961 -0.00000 1.87336 0.106629 -0.000000 -0.026040 12.07711 -0.00000 8.99061 -0.033713 -0.000000 -0.096124 6.69409 -0.00000 0.52420 0.033713 -0.000000 0.096124 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.9900187335 eV energy without entropy= -675.9900187335 energy(sigma->0) = -675.99001873 d Force = 0.7115657E-03[-0.166E-03, 0.159E-02] d Energy = 0.1653713E-02-0.942E-03 d Force =-0.1820586E+01[-0.182E+01,-0.182E+01] d Ewald =-0.2507217E+00-0.157E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1313181E-01 (-0.1268536E+00) number of electron 559.9999895 magnetization augmentation part 35.0915561 magnetization free energy = -0.676003366249E+03 energy without entropy= -0.676003366249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2153722E-02 (-0.2959866E-02) number of electron 559.9999895 magnetization augmentation part 35.0958524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1462 1.1462 free energy = -0.676005519972E+03 energy without entropy= -0.676005519972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3758096E-03 (-0.8858362E-04) number of electron 559.9999895 magnetization augmentation part 35.0958524 magnetization free energy = -0.676005144162E+03 energy without entropy= -0.676005144162E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4109 2 -35.4109 3 -35.0817 4 -35.0817 5 -35.1040 6 -35.1040 7 -35.1040 8 -35.1040 9 -39.5066 10 -39.6976 11 -39.1630 12 -39.1631 13 -39.0256 14 -39.0256 15 -39.0256 16 -39.0256 17 -95.0529 18 -95.0529 19 -95.0529 20 -95.0529 21 -94.8965 22 -94.8965 23 -94.8965 24 -94.8965 25 -93.8530 26 -93.8530 27 -93.5640 28 -93.5640 29 -93.3654 30 -93.3654 31 -93.3654 32 -93.3654 33 -74.4584 34 -74.4584 35 -74.4584 36 -74.4584 37 -74.5437 38 -74.5437 39 -74.5437 40 -74.5437 41 -74.5977 42 -74.5977 43 -74.5977 44 -74.5977 45 -74.6709 46 -74.6709 47 -74.6709 48 -74.6709 49 -74.5862 50 -74.5862 51 -74.5862 52 -74.5862 53 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alpha+bet : -7.6253 Fermi energy: -0.3676088380 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1332 2.00000 2 -28.1331 2.00000 3 -27.8364 2.00000 4 -27.8359 2.00000 5 -27.8287 2.00000 6 -27.8284 2.00000 7 -27.8208 2.00000 8 -27.8206 2.00000 9 -23.4687 2.00000 10 -23.4595 2.00000 11 -23.4065 2.00000 12 -23.4035 2.00000 13 -23.2814 2.00000 14 -23.2749 2.00000 15 -23.2271 2.00000 16 -23.2214 2.00000 17 -20.8206 2.00000 18 -20.8120 2.00000 19 -20.5306 2.00000 20 -20.5167 2.00000 21 -19.9789 2.00000 22 -19.9681 2.00000 23 -19.9661 2.00000 24 -19.9477 2.00000 25 -19.9091 2.00000 26 -19.8957 2.00000 27 -19.8712 2.00000 28 -19.8701 2.00000 29 -19.8169 2.00000 30 -19.8117 2.00000 31 -19.8105 2.00000 32 -19.8097 2.00000 33 -19.7612 2.00000 34 -19.7551 2.00000 35 -19.6698 2.00000 36 -19.6522 2.00000 37 -19.5697 2.00000 38 -19.5479 2.00000 39 -19.3175 2.00000 40 -19.2805 2.00000 41 -19.2660 2.00000 42 -19.2650 2.00000 43 -19.2255 2.00000 44 -19.2212 2.00000 45 -19.2040 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-.191E-10 -.246E-10 0.259E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.21834 -0.00000 4.00858 0.041400 0.000000 0.012579 5.55317 -0.00000 5.50199 -0.041400 0.000000 -0.012579 3.02333 -0.00000 8.88658 0.017365 0.000000 -0.014347 15.74818 -0.00000 0.62399 -0.017365 0.000000 0.014347 22.65824 5.08520 8.09627 0.008571 0.026819 0.006269 15.67576 5.08520 1.43965 -0.008571 0.026819 -0.006269 5.89451 3.24041 1.42697 -0.008571 -0.026819 -0.006269 12.87700 3.24041 8.08359 0.008571 -0.026819 0.006269 9.38576 -0.00000 4.75528 -0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.49514 4.16281 4.74895 -0.000000 0.000000 0.000000 14.27638 4.16281 4.76162 -0.000000 0.000000 0.000000 19.34877 4.14791 2.37430 0.001483 0.060123 -0.023468 18.98522 4.14791 7.16161 -0.001483 0.060123 0.023468 9.20398 4.17770 7.14894 -0.001483 -0.060123 0.023468 9.56753 4.17770 2.36163 0.001483 -0.060123 -0.023468 21.06202 5.54807 4.93573 0.099605 0.067383 0.031343 17.27197 5.54807 4.60018 -0.099605 0.067383 -0.031343 7.49073 2.77755 4.58751 -0.099605 -0.067383 -0.031343 11.28078 2.77755 4.92306 0.099605 -0.067383 0.031343 16.82848 2.74919 9.35240 -0.017669 0.039612 -0.030289 21.50551 2.74919 0.18352 0.017669 0.039612 0.030289 11.72427 5.57642 0.17084 0.017669 -0.039612 0.030289 7.04724 5.57642 9.33972 -0.017669 -0.039612 -0.030289 3.88877 -0.00000 2.63348 -0.005132 0.000000 0.019131 14.88274 -0.00000 6.87708 0.005132 0.000000 -0.019131 2.11757 -0.00000 5.87792 0.010646 0.000000 0.004156 16.65395 -0.00000 3.63265 -0.010646 0.000000 -0.004156 22.93877 6.55860 1.32081 -0.006693 -0.038313 0.032227 15.39523 6.55860 8.21510 0.006693 -0.038313 -0.032227 5.61399 1.76702 8.20243 0.006693 0.038313 -0.032227 13.15753 1.76702 1.30814 -0.006693 0.038313 0.032227 20.25605 3.80082 8.72952 -0.039830 -0.072651 0.026466 18.07795 3.80082 0.80639 0.039830 -0.072651 -0.026466 8.29671 4.52479 0.79372 0.039830 0.072651 -0.026466 10.47480 4.52479 8.71685 -0.039830 0.072651 0.026466 20.63558 4.53562 3.95611 -0.019995 0.074119 0.117107 17.69841 4.53562 5.57980 0.019995 0.074119 -0.117107 7.91717 3.79000 5.56713 0.019995 -0.074119 -0.117107 10.85434 3.79000 3.94344 -0.019995 -0.074119 0.117107 20.52237 5.25093 6.28912 -0.090912 -0.037930 -0.062342 17.81162 5.25093 3.24679 0.090912 -0.037930 0.062342 8.03038 3.07468 3.23412 0.090912 0.037930 0.062342 10.74113 3.07468 6.27645 -0.090912 0.037930 -0.062342 20.64753 6.92151 4.51252 -0.115972 -0.043579 -0.014540 17.68647 6.92151 5.02339 0.115972 -0.043579 0.014540 7.90523 1.40411 5.01072 0.115972 0.043579 0.014540 10.86629 1.40411 4.49985 -0.115972 0.043579 -0.014540 20.21571 1.40560 9.22732 -0.053028 0.095128 0.025045 18.11829 1.40560 0.30859 0.053028 0.095128 -0.025045 8.33705 6.92002 0.29592 0.053028 -0.095128 -0.025045 10.43447 6.92002 9.21465 -0.053028 -0.095128 0.025045 20.97329 3.05146 1.55879 -0.031487 -0.008333 -0.092071 17.36070 3.05146 7.97712 0.031487 -0.008333 0.092071 7.57946 5.27415 7.96445 0.031487 0.008333 0.092071 11.19205 5.27415 1.54612 -0.031487 0.008333 -0.092071 22.55077 5.57418 5.03019 0.118062 -0.069182 -0.025546 15.78322 5.57418 4.50573 -0.118062 -0.069182 0.025546 6.00198 2.75143 4.49305 -0.118062 0.069182 0.025546 12.76953 2.75143 5.01751 0.118062 0.069182 -0.025546 3.41416 2.71961 0.18513 0.053557 0.004513 0.002595 15.35735 2.71961 9.32544 -0.053557 0.004513 -0.002595 25.13859 5.60601 9.33811 -0.053557 -0.004513 -0.002595 13.19541 5.60601 0.19780 0.053557 -0.004513 0.002595 0.66103 -0.00000 2.17260 0.020974 0.000000 0.068589 18.11049 -0.00000 7.33796 -0.020974 0.000000 -0.068589 9.67928 -0.00000 6.88691 -0.025776 0.000000 0.009552 9.09224 -0.00000 2.62366 0.025776 0.000000 -0.009552 3.65314 2.88375 6.21442 0.029664 -0.004563 0.029113 15.11837 2.88375 3.29615 -0.029664 -0.004563 -0.029113 24.89962 5.44187 3.30882 -0.029664 0.004563 -0.029113 13.43438 5.44187 6.22709 0.029664 0.004563 0.029113 19.92457 5.93305 1.51527 0.040479 0.017822 0.145022 18.40942 5.93305 8.02064 -0.040479 0.017822 -0.145022 8.62818 2.39256 8.00797 -0.040479 -0.017822 -0.145022 10.14333 2.39256 1.50260 0.040479 -0.017822 0.145022 19.41073 2.32603 6.29508 -0.043534 -0.095766 0.098187 18.92326 2.32603 3.24083 0.043534 -0.095766 -0.098187 9.14202 5.99959 3.22816 0.043534 0.095766 -0.098187 9.62949 5.99959 6.28241 -0.043534 0.095766 0.098187 3.57304 3.09272 3.24696 0.007492 -0.011460 0.003126 15.19847 3.09272 6.26361 -0.007492 -0.011460 -0.003126 24.97971 5.23289 6.27628 -0.007492 0.011460 -0.003126 13.35428 5.23289 3.25963 0.007492 0.011460 0.003126 12.01748 -0.00000 8.00520 0.066412 0.000000 0.009860 6.75403 -0.00000 1.50537 -0.066412 0.000000 -0.009860 1.64181 -0.00000 2.32628 0.054693 0.000000 -0.054130 17.12970 -0.00000 7.18428 -0.054693 0.000000 0.054130 0.26497 -0.00000 3.06539 0.028361 0.000000 0.052579 18.50655 -0.00000 6.44518 -0.028361 0.000000 -0.052579 10.61130 -0.00000 7.29339 0.020927 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2.20016 0.038980 0.012116 0.002120 20.25406 1.82893 6.20289 -0.017457 0.011218 -0.040964 18.07993 1.82893 3.33302 0.017457 0.011218 0.040964 8.29869 6.49668 3.32035 0.017457 -0.011218 0.040964 10.47282 6.49668 6.19022 -0.017457 -0.011218 -0.040964 18.85670 1.77997 6.89430 0.041812 -0.066394 0.017716 19.47730 1.77997 2.64161 -0.041812 -0.066394 -0.017716 9.69606 6.54564 2.62894 -0.041812 0.066394 -0.017716 9.07546 6.54564 6.88163 0.041812 0.066394 0.017716 3.67689 2.11482 3.14760 0.011768 -0.010188 0.019288 15.09462 2.11482 6.36297 -0.011768 -0.010188 -0.019288 24.87586 6.21080 6.37564 -0.011768 0.010188 -0.019288 13.45813 6.21080 3.16027 0.011768 0.010188 0.019288 22.30216 3.30436 2.78085 0.002633 -0.037312 0.001144 16.03184 3.30436 6.75507 -0.002633 -0.037312 -0.001144 6.25060 5.02125 6.74239 -0.002633 0.037312 -0.001144 12.52092 5.02125 2.76817 0.002633 0.037312 0.001144 12.94166 -0.00000 7.63870 -0.050340 0.000000 0.010260 5.82985 -0.00000 1.87186 0.050340 0.000000 -0.010260 12.07831 -0.00000 8.98744 -0.025593 0.000000 -0.043561 6.69320 -0.00000 0.52312 0.025593 0.000000 0.043561 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0051441620 eV energy without entropy= -676.0051441620 energy(sigma->0) = -676.00514416 d Force = 0.1386879E-01[ 0.105E-01, 0.173E-01] d Energy = 0.1512543E-01-0.126E-02 d Force =-0.6760432E+01[-0.679E+01,-0.674E+01] d Ewald =-0.5000700E+01-0.176E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015125 1 .order -0.015375 -0.018807 -0.011942 (g-gl).g = 0.698E-01 g.g = 0.993E-01 gl.gl = 0.215E+00 g(Force) = 0.875E-01 g(Stress)= 0.118E-01 ortho =-0.970E-02 gamma = 0.32485 trial = 0.19568 opt step = 0.53605 (harmonic = 0.53605) maximal distance =0.00822635 next E = -676.015779 (d E = -0.02576) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3207697E-02 (-0.3738657E+00) number of electron 559.9999892 magnetization augmentation part 35.1168757 magnetization free energy = -0.676008727669E+03 energy without entropy= -0.676008727669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.5536561E-02 (-0.8195250E-02) number of electron 559.9999892 magnetization augmentation part 35.1233918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2156 1.2156 free energy = -0.676014264230E+03 energy without entropy= -0.676014264230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1006906E-02 (-0.3266420E-03) number of electron 559.9999892 magnetization augmentation part 35.1295322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4985 1.0419 1.9551 free energy = -0.676013257325E+03 energy without entropy= -0.676013257325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.1445305E-03 (-0.1361617E-03) number of electron 559.9999892 magnetization augmentation part 35.1295322 magnetization free energy = -0.676013112794E+03 energy without entropy= -0.676013112794E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4128 2 -35.4128 3 -35.0768 4 -35.0768 5 -35.1120 6 -35.1119 7 -35.1120 8 -35.1119 9 -39.5024 10 -39.6811 11 -39.1678 12 -39.1678 13 -39.0389 14 -39.0389 15 -39.0389 16 -39.0389 17 -95.0582 18 -95.0582 19 -95.0582 20 -95.0582 21 -94.8791 22 -94.8791 23 -94.8791 24 -94.8791 25 -93.8465 26 -93.8465 27 -93.5455 28 -93.5455 29 -93.3599 30 -93.3599 31 -93.3599 32 -93.3599 33 -74.4590 34 -74.4590 35 -74.4590 36 -74.4590 37 -74.5292 38 -74.5292 39 -74.5292 40 -74.5292 41 -74.6160 42 -74.6160 43 -74.6160 44 -74.6160 45 -74.6763 46 -74.6763 47 -74.6763 48 -74.6763 49 -74.5556 50 -74.5556 51 -74.5556 52 -74.5556 53 -74.5804 54 -74.5803 55 -74.5804 56 -74.5803 57 -74.6043 58 -74.6043 59 -74.6043 60 -74.6043 61 -74.2101 62 -74.2101 63 -74.2101 64 -74.2101 65 -76.1070 66 -76.1070 67 -75.7415 68 -75.7415 69 -75.3080 70 -75.3080 71 -75.3080 72 -75.3080 73 -74.9387 74 -74.9387 75 -74.9387 76 -74.9387 77 -75.2178 78 -75.2178 79 -75.2178 80 -75.2178 81 -75.1800 82 -75.1800 83 -75.1800 84 -75.1800 85 -75.3154 86 -75.3154 87 -39.1996 88 -39.1996 89 -39.9794 90 -39.9794 91 -38.3563 92 -38.3563 93 -39.8588 94 -39.8588 95 -38.3888 96 -38.3888 97 -38.3888 98 -38.3888 99 -38.9580 100 -38.9580 101 -38.9580 102 -38.9580 103 -38.2300 104 -38.2303 105 -38.2300 106 -38.2303 107 -38.8244 108 -38.8243 109 -38.8244 110 -38.8243 111 -38.8131 112 -38.8129 113 -38.8131 114 -38.8129 115 -39.0007 116 -39.0008 117 -39.0007 118 -39.0008 119 -38.6875 120 -38.6874 121 -38.6875 122 -38.6874 123 -38.4174 124 -38.4177 125 -38.4174 126 -38.4177 127 -38.7452 128 -38.7452 129 -38.8802 130 -38.8802 E-fermi : -0.3557 XC(G=0): -8.4837 alpha+bet : -7.6280 Fermi energy: -0.3557091929 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1349 2.00000 2 -28.1349 2.00000 3 -27.8437 2.00000 4 -27.8435 2.00000 5 -27.8361 2.00000 6 -27.8360 2.00000 7 -27.8157 2.00000 8 -27.8156 2.00000 9 -23.4772 2.00000 10 -23.4679 2.00000 11 -23.4151 2.00000 12 -23.4120 2.00000 13 -23.3006 2.00000 14 -23.2944 2.00000 15 -23.2470 2.00000 16 -23.2415 2.00000 17 -20.7953 2.00000 18 -20.7865 2.00000 19 -20.5265 2.00000 20 -20.5124 2.00000 21 -19.9982 2.00000 22 -19.9929 2.00000 23 -19.9900 2.00000 24 -19.9690 2.00000 25 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2.11451 -0.00000 5.87548 0.013493 0.000000 0.003941 16.65755 -0.00000 3.62771 -0.013493 0.000000 -0.003941 22.94194 6.55636 1.31477 -0.005974 -0.038737 0.029448 15.39599 6.55636 8.20817 0.005974 -0.038737 -0.029448 5.61305 1.76664 8.19829 0.005974 0.038737 -0.029448 13.15901 1.76664 1.30490 -0.005974 0.038737 0.029448 20.25723 3.79759 8.72382 -0.074238 0.047194 -0.068383 18.08070 3.79759 0.79912 0.074238 0.047194 0.068383 8.29776 4.52542 0.78925 0.074238 -0.047194 0.068383 10.47430 4.52542 8.71394 -0.074238 -0.047194 -0.068383 20.63768 4.53465 3.95088 0.001818 0.102115 0.142412 17.70026 4.53465 5.57206 -0.001818 0.102115 -0.142412 7.91732 3.78835 5.56219 -0.001818 -0.102115 -0.142412 10.85474 3.78835 3.94100 0.001818 -0.102115 0.142412 20.52421 5.25116 6.28098 -0.099364 -0.050371 0.034380 17.81373 5.25116 3.24196 0.099364 -0.050371 -0.034380 8.03079 3.07185 3.23208 0.099364 0.050371 -0.034380 10.74127 3.07185 6.27111 -0.099364 0.050371 0.034380 20.64924 6.91965 4.50479 -0.093184 -0.013931 -0.002199 17.68870 6.91965 5.01815 0.093184 -0.013931 0.002199 7.90576 1.40335 5.00828 0.093184 0.013931 0.002199 10.86630 1.40335 4.49491 -0.093184 0.013931 -0.002199 20.21642 1.40628 9.22071 -0.052131 0.062607 0.018120 18.12152 1.40628 0.30223 0.052131 0.062607 -0.018120 8.33858 6.91672 0.29236 0.052131 -0.062607 -0.018120 10.43348 6.91672 9.21083 -0.052131 -0.062607 0.018120 20.97792 3.04924 1.55105 -0.074238 0.047208 0.035008 17.36002 3.04924 7.97189 0.074238 0.047208 -0.035008 7.57708 5.27376 7.96202 0.074238 -0.047208 -0.035008 11.19498 5.27376 1.54117 -0.074238 -0.047208 0.035008 22.55480 5.57248 5.02284 0.078771 -0.047370 -0.009429 15.78313 5.57248 4.50010 -0.078771 -0.047370 0.009429 6.00020 2.75053 4.49023 -0.078771 0.047370 0.009429 12.77186 2.75053 5.01296 0.078771 0.047370 -0.009429 3.41343 2.71799 0.18503 0.175807 0.018520 0.006249 15.35863 2.71799 9.31816 -0.175807 0.018520 -0.006249 25.14157 5.60502 9.32803 -0.175807 -0.018520 -0.006249 13.19636 5.60502 0.19490 0.175807 -0.018520 0.006249 0.66054 -0.00000 2.17662 0.120524 0.000000 -0.009082 18.11152 -0.00000 7.32657 -0.120524 0.000000 0.009082 9.67496 -0.00000 6.87870 0.116990 0.000000 0.170927 9.09710 -0.00000 2.62449 -0.116990 0.000000 -0.170927 3.65147 2.88197 6.21256 0.088106 0.161883 0.022610 15.12059 2.88197 3.29063 -0.088106 0.161883 -0.022610 24.90353 5.44103 3.30051 -0.088106 -0.161883 -0.022610 13.43441 5.44103 6.22243 0.088106 -0.161883 0.022610 19.92810 5.93510 1.51370 -0.046500 -0.114450 0.036717 18.40984 5.93510 8.00924 0.046500 -0.114450 -0.036717 8.62690 2.38791 7.99936 0.046500 0.114450 -0.036717 10.14516 2.38791 1.50383 -0.046500 0.114450 0.036717 19.40766 2.32122 6.29220 0.081736 0.070618 -0.043060 18.93028 2.32122 3.23074 -0.081736 0.070618 0.043060 9.14734 6.00179 3.22087 -0.081736 -0.070618 0.043060 9.62472 6.00179 6.28232 0.081736 -0.070618 -0.043060 3.57179 3.09078 3.24580 0.039749 0.038697 0.026658 15.20027 3.09078 6.25739 -0.039749 0.038697 -0.026658 24.98321 5.23222 6.26726 -0.039749 -0.038697 -0.026658 13.35473 5.23222 3.25567 0.039749 -0.038697 0.026658 12.02110 -0.00000 8.00178 -0.091936 0.000000 -0.072915 6.75096 -0.00000 1.50141 0.091936 0.000000 0.072915 1.64386 -0.00000 2.32484 -0.020331 0.000000 -0.051841 17.12820 -0.00000 7.17835 0.020331 0.000000 0.051841 0.26866 -0.00000 3.06988 0.015586 0.000000 0.108886 18.50340 -0.00000 6.43331 -0.015586 0.000000 -0.108886 10.60966 -0.00000 7.28798 -0.077641 0.000000 -0.090736 8.16240 -0.00000 2.21521 0.077641 0.000000 0.090736 9.06577 -0.00000 7.64155 0.047546 0.000000 -0.084624 9.70629 -0.00000 1.86164 -0.047546 0.000000 0.084624 4.30921 2.53916 6.89066 -0.010025 -0.022420 0.008273 14.46285 2.53916 2.61253 0.010025 -0.022420 -0.008273 24.24579 5.78384 2.62240 0.010025 0.022420 -0.008273 14.09215 5.78384 6.90054 -0.010025 0.022420 0.008273 3.10304 2.10480 5.96822 -0.102179 -0.121219 -0.027125 15.66902 2.10480 3.53497 0.102179 -0.121219 0.027125 25.45196 6.21821 3.54485 0.102179 0.121219 0.027125 12.88598 6.21821 5.97809 -0.102179 0.121219 -0.027125 20.90888 6.06652 1.43875 0.086457 0.041795 -0.043359 17.42906 6.06652 8.08419 -0.086457 0.041795 0.043359 7.64612 2.25649 8.07431 -0.086457 -0.041795 0.043359 11.12594 2.25649 1.42888 0.086457 -0.041795 -0.043359 19.62406 6.54943 2.21177 0.010032 0.071021 0.094307 18.71388 6.54943 7.31117 -0.010032 0.071021 -0.094307 8.93094 1.77357 7.30130 -0.010032 -0.071021 -0.094307 9.84112 1.77357 2.20189 0.010032 -0.071021 0.094307 20.25334 1.83022 6.19599 -0.003726 -0.007865 -0.042936 18.08460 1.83022 3.32694 0.003726 -0.007865 0.042936 8.30166 6.49278 3.31707 0.003726 0.007865 0.042936 10.47040 6.49278 6.18612 -0.003726 0.007865 -0.042936 18.86129 1.77685 6.89241 -0.073110 -0.189223 0.145697 19.47665 1.77685 2.63053 0.073110 -0.189223 -0.145697 9.69371 6.54615 2.62065 0.073110 0.189223 -0.145697 9.07835 6.54615 6.88254 -0.073110 0.189223 0.145697 3.67806 2.11436 3.14730 0.014186 -0.063829 0.012710 15.09400 2.11436 6.35589 -0.014186 -0.063829 -0.012710 24.87694 6.20864 6.36576 -0.014186 0.063829 -0.012710 13.46100 6.20864 3.15718 0.014186 0.063829 0.012710 22.30545 3.30082 2.77327 -0.029829 -0.027924 -0.013255 16.03249 3.30082 6.74966 0.029829 -0.027924 0.013255 6.24955 5.02218 6.73979 0.029829 0.027924 0.013255 12.52251 5.02218 2.76340 -0.029829 0.027924 -0.013255 12.94178 -0.00000 7.63393 0.048944 0.000000 -0.020817 5.83028 -0.00000 1.86926 -0.048944 0.000000 0.020817 12.08040 -0.00000 8.98194 -0.013145 0.000000 0.049966 6.69166 -0.00000 0.52125 0.013145 0.000000 -0.049966 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0131127940 eV energy without entropy= -676.0131127940 energy(sigma->0) = -676.01311279 d Force = 0.5967082E-02[-0.630E-02, 0.182E-01] d Energy = 0.7968632E-02-0.200E-02 d Force =-0.1187944E+02[-0.120E+02,-0.118E+02] d Ewald =-0.8816503E+01-0.306E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1288749E-01 (-0.1273745E+00) number of electron 559.9999896 magnetization augmentation part 35.1329201 magnetization free energy = -0.676026144815E+03 energy without entropy= -0.676026144815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1191310E-02 (-0.2883889E-02) number of electron 559.9999896 magnetization augmentation part 35.1279612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0771 1.0771 free energy = -0.676027336125E+03 energy without entropy= -0.676027336125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.4647790E-03 (-0.1316904E-03) number of electron 559.9999896 magnetization augmentation part 35.1279612 magnetization free energy = -0.676026871346E+03 energy without entropy= -0.676026871346E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4175 2 -35.4175 3 -35.0788 4 -35.0788 5 -35.1143 6 -35.1143 7 -35.1143 8 -35.1143 9 -39.5061 10 -39.6888 11 -39.1685 12 -39.1685 13 -39.0423 14 -39.0423 15 -39.0423 16 -39.0423 17 -95.0599 18 -95.0599 19 -95.0599 20 -95.0599 21 -94.8816 22 -94.8816 23 -94.8816 24 -94.8816 25 -93.8484 26 -93.8484 27 -93.5438 28 -93.5438 29 -93.3595 30 -93.3595 31 -93.3595 32 -93.3595 33 -74.4496 34 -74.4496 35 -74.4496 36 -74.4496 37 -74.5221 38 -74.5221 39 -74.5221 40 -74.5221 41 -74.6062 42 -74.6062 43 -74.6062 44 -74.6062 45 -74.6839 46 -74.6839 47 -74.6839 48 -74.6839 49 -74.5586 50 -74.5587 51 -74.5586 52 -74.5587 53 -74.5842 54 -74.5842 55 -74.5842 56 -74.5842 57 -74.6222 58 -74.6222 59 -74.6222 60 -74.6222 61 -74.2107 62 -74.2107 63 -74.2107 64 -74.2107 65 -76.1064 66 -76.1064 67 -75.7566 68 -75.7566 69 -75.3125 70 -75.3125 71 -75.3125 72 -75.3125 73 -74.9416 74 -74.9416 75 -74.9416 76 -74.9416 77 -75.2130 78 -75.2130 79 -75.2130 80 -75.2130 81 -75.1779 82 -75.1779 83 -75.1779 84 -75.1779 85 -75.3121 86 -75.3121 87 -39.1971 88 -39.1971 89 -39.9629 90 -39.9629 91 -38.3679 92 -38.3679 93 -39.8696 94 -39.8696 95 -38.4067 96 -38.4067 97 -38.4067 98 -38.4067 99 -38.9482 100 -38.9481 101 -38.9482 102 -38.9481 103 -38.2308 104 -38.2312 105 -38.2308 106 -38.2312 107 -38.8364 108 -38.8362 109 -38.8364 110 -38.8362 111 -38.8125 112 -38.8123 113 -38.8125 114 -38.8123 115 -38.9894 116 -38.9896 117 -38.9894 118 -38.9896 119 -38.6883 120 -38.6882 121 -38.6883 122 -38.6882 123 -38.4144 124 -38.4147 125 -38.4144 126 -38.4147 127 -38.7474 128 -38.7474 129 -38.8812 130 -38.8812 E-fermi : -0.3588 XC(G=0): -8.4831 alpha+bet : -7.6270 Fermi energy: -0.3587857607 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1395 2.00000 2 -28.1395 2.00000 3 -27.8461 2.00000 4 -27.8459 2.00000 5 -27.8384 2.00000 6 -27.8383 2.00000 7 -27.8176 2.00000 8 -27.8175 2.00000 9 -23.4787 2.00000 10 -23.4693 2.00000 11 -23.4167 2.00000 12 -23.4137 2.00000 13 -23.3055 2.00000 14 -23.2992 2.00000 15 -23.2518 2.00000 16 -23.2462 2.00000 17 -20.7896 2.00000 18 -20.7809 2.00000 19 -20.5387 2.00000 20 -20.5245 2.00000 21 -19.9964 2.00000 22 -19.9933 2.00000 23 -19.9923 2.00000 24 -19.9641 2.00000 25 -19.9199 2.00000 26 -19.9160 2.00000 27 -19.9112 2.00000 28 -19.8935 2.00000 29 -19.8441 2.00000 30 -19.8424 2.00000 31 -19.8238 2.00000 32 -19.8175 2.00000 33 -19.7796 2.00000 34 -19.7736 2.00000 35 -19.7129 2.00000 36 -19.6941 2.00000 37 -19.6046 2.00000 38 -19.5819 2.00000 39 -19.3227 2.00000 40 -19.2767 2.00000 41 -19.2568 2.00000 42 -19.2560 2.00000 43 -19.2395 2.00000 44 -19.2257 2.00000 45 -19.2108 2.00000 46 -19.2080 2.00000 47 -19.1921 2.00000 48 -19.1662 2.00000 49 -19.1637 2.00000 50 -19.1404 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18.41529 5.93461 8.00041 0.045535 -0.111266 -0.031294 8.62821 2.38595 7.99360 0.045535 0.111266 -0.031294 10.14883 2.38595 1.50374 -0.045535 0.111266 0.031294 19.41187 2.31874 6.28816 0.031181 0.064887 -0.014398 18.93933 2.31874 3.22279 -0.031181 0.064887 0.014398 9.15224 6.00182 3.21599 -0.031181 -0.064887 0.014398 9.62479 6.00182 6.28135 0.031181 -0.064887 -0.014398 3.57210 3.08966 3.24530 0.030217 0.030150 0.021193 15.20494 3.08966 6.25204 -0.030217 0.030150 -0.021193 24.99202 5.23089 6.25885 -0.030217 -0.030150 -0.021193 13.35918 5.23089 3.25210 0.030217 -0.030150 0.021193 12.02511 -0.00000 7.99836 -0.097198 -0.000000 -0.071830 6.75193 -0.00000 1.49898 0.097198 -0.000000 0.071830 1.64511 -0.00000 2.32352 -0.017897 -0.000000 -0.036341 17.13192 -0.00000 7.17381 0.017897 -0.000000 0.036341 0.27073 -0.00000 3.07409 0.045910 -0.000000 0.071360 18.50630 -0.00000 6.42325 -0.045910 -0.000000 -0.071360 10.61024 -0.00000 7.28326 -0.071371 -0.000000 -0.088084 8.16679 -0.00000 2.21408 0.071371 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6.18937 0.012890 -0.022253 -0.043448 18.09278 1.83074 3.32159 -0.012890 -0.022253 0.043448 8.30570 6.48981 3.31478 -0.012890 0.022253 0.043448 10.47134 6.48981 6.18256 0.012890 0.022253 -0.043448 18.86841 1.77289 6.89100 -0.049901 -0.168023 0.121530 19.48279 1.77289 2.61995 0.049901 -0.168023 -0.121530 9.69571 6.54767 2.61314 0.049901 0.168023 -0.121530 9.08133 6.54767 6.88419 -0.049901 0.168023 0.121530 3.67965 2.11324 3.14716 0.013742 -0.059817 0.012840 15.09739 2.11324 6.35018 -0.013742 -0.059817 -0.012840 24.88447 6.20732 6.35699 -0.013742 0.059817 -0.012840 13.46673 6.20732 3.15397 0.013742 0.059817 0.012840 22.31386 3.29804 2.76579 -0.024393 -0.026072 -0.008621 16.03734 3.29804 6.74516 0.024393 -0.026072 0.008621 6.25026 5.02251 6.73836 0.024393 0.026072 0.008621 12.52678 5.02251 2.75898 -0.024393 0.026072 -0.008621 12.94539 -0.00000 7.63002 0.056321 -0.000000 -0.018507 5.83164 -0.00000 1.86732 -0.056321 -0.000000 0.018507 12.08414 -0.00000 8.97859 -0.009631 -0.000000 0.047980 6.69289 -0.00000 0.51875 0.009631 -0.000000 -0.047980 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0268713456 eV energy without entropy= -676.0268713456 energy(sigma->0) = -676.02687135 d Force = 0.1084418E-01[ 0.925E-02, 0.124E-01] d Energy = 0.1375855E-01-0.291E-02 d Force =-0.2676589E+01[-0.269E+01,-0.267E+01] d Ewald =-0.2727941E+01 0.514E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013759 1 .order -0.014004 -0.015735 -0.012272 (g-gl).g = 0.101E+00 g.g = 0.899E-01 gl.gl = 0.993E-01 g(Force) = 0.793E-01 g(Stress)= 0.106E-01 ortho =-0.132E-01 gamma = 1.01460 trial = 0.20561 opt step = 0.82243 (harmonic = 0.93445) maximal distance =0.01792794 next E = -676.048868 (d E = -0.03576) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6775305E-02 (-0.1134749E+01) number of electron 559.9999905 magnetization augmentation part 35.1431632 magnetization free energy = -0.676034111429E+03 energy without entropy= -0.676034111429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.9281278E-02 (-0.2461355E-01) number of electron 559.9999905 magnetization augmentation part 35.1318453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0850 1.0850 free energy = -0.676043392707E+03 energy without entropy= -0.676043392707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.4172056E-02 (-0.1368957E-02) number of electron 559.9999905 magnetization augmentation part 35.1324496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4080 1.1465 1.6695 free energy = -0.676039220651E+03 energy without entropy= -0.676039220651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9455073E-03 (-0.5565222E-03) number of electron 559.9999905 magnetization augmentation part 35.1324496 magnetization free energy = -0.676038275144E+03 energy without entropy= -0.676038275144E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4310 2 -35.4310 3 -35.0927 4 -35.0927 5 -35.1121 6 -35.1121 7 -35.1121 8 -35.1121 9 -39.5122 10 -39.7413 11 -39.1639 12 -39.1639 13 -39.0508 14 -39.0508 15 -39.0508 16 -39.0508 17 -95.0603 18 -95.0604 19 -95.0603 20 -95.0604 21 -94.8794 22 -94.8794 23 -94.8794 24 -94.8794 25 -93.8524 26 -93.8524 27 -93.5447 28 -93.5447 29 -93.3546 30 -93.3546 31 -93.3546 32 -93.3546 33 -74.4443 34 -74.4443 35 -74.4443 36 -74.4443 37 -74.5319 38 -74.5319 39 -74.5319 40 -74.5319 41 -74.5725 42 -74.5725 43 -74.5725 44 -74.5725 45 -74.6933 46 -74.6933 47 -74.6933 48 -74.6933 49 -74.5890 50 -74.5890 51 -74.5890 52 -74.5890 53 -74.5879 54 -74.5879 55 -74.5879 56 -74.5879 57 -74.6357 58 -74.6357 59 -74.6357 60 -74.6357 61 -74.1924 62 -74.1924 63 -74.1924 64 -74.1924 65 -76.1106 66 -76.1106 67 -75.7745 68 -75.7745 69 -75.3159 70 -75.3159 71 -75.3159 72 -75.3159 73 -74.9604 74 -74.9604 75 -74.9604 76 -74.9604 77 -75.2122 78 -75.2122 79 -75.2122 80 -75.2122 81 -75.1727 82 -75.1727 83 -75.1727 84 -75.1727 85 -75.3114 86 -75.3114 87 -39.2031 88 -39.2031 89 -39.9235 90 -39.9235 91 -38.4072 92 -38.4072 93 -39.8995 94 -39.8995 95 -38.4492 96 -38.4492 97 -38.4492 98 -38.4492 99 -38.9225 100 -38.9225 101 -38.9225 102 -38.9225 103 -38.2435 104 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2.00000 227 -1.9639 2.00000 228 -1.9305 2.00000 229 -1.8617 2.00000 230 -1.7819 2.00000 231 -1.7755 2.00000 232 -1.7362 2.00000 233 -1.7129 2.00000 234 -1.7023 2.00000 235 -1.6625 2.00000 236 -1.6396 2.00000 237 -1.6079 2.00000 238 -1.5817 2.00000 239 -1.5075 2.00000 240 -1.5009 2.00000 241 -1.4631 2.00000 242 -1.4361 2.00000 243 -1.3960 2.00000 244 -1.3611 2.00000 245 -1.3548 2.00000 246 -1.2905 2.00000 247 -1.2515 2.00000 248 -1.2439 2.00000 249 -1.2065 2.00000 250 -1.1980 2.00000 251 -1.1925 2.00000 252 -1.1641 2.00000 253 -1.1531 2.00000 254 -1.1383 2.00000 255 -1.1155 2.00000 256 -1.0931 2.00000 257 -1.0547 2.00000 258 -1.0433 2.00000 259 -1.0315 2.00000 260 -1.0266 2.00000 261 -1.0229 2.00000 262 -1.0179 2.00000 263 -0.9944 2.00000 264 -0.9664 2.00000 265 -0.9235 2.00000 266 -0.9214 2.00000 267 -0.9110 2.00000 268 -0.8981 2.00000 269 -0.8783 2.00000 270 -0.8643 2.00000 271 -0.8580 2.00000 272 -0.8574 2.00000 273 -0.8385 2.00000 274 -0.8213 2.00000 275 -0.7433 2.00000 276 -0.7164 2.00000 277 -0.7144 2.00000 278 -0.7036 2.00000 279 -0.6162 2.00000 280 -0.6042 2.00000 281 4.2453 0.00000 282 5.1115 0.00000 283 5.5443 0.00000 284 5.8893 0.00000 285 5.9558 0.00000 286 6.1681 0.00000 287 6.2481 0.00000 288 6.2780 0.00000 289 6.3825 0.00000 290 6.3910 0.00000 291 6.7916 0.00000 292 6.8019 0.00000 293 6.8172 0.00000 294 6.9560 0.00000 295 7.0436 0.00000 296 7.0513 0.00000 297 7.1930 0.00000 298 7.1992 0.00000 299 7.3512 0.00000 300 7.3630 0.00000 301 7.4284 0.00000 302 7.4326 0.00000 303 7.4781 0.00000 304 7.5533 0.00000 305 7.5717 0.00000 306 7.6044 0.00000 307 7.6700 0.00000 308 7.6761 0.00000 309 7.6781 0.00000 310 7.7295 0.00000 311 7.8074 0.00000 312 7.8141 0.00000 313 7.8278 0.00000 314 7.8517 0.00000 315 7.9206 0.00000 316 7.9823 0.00000 317 8.0035 0.00000 318 8.0041 0.00000 319 8.0224 0.00000 320 8.0399 0.00000 321 8.0411 0.00000 322 8.0693 0.00000 323 8.1427 0.00000 324 8.1476 0.00000 325 8.1971 0.00000 326 8.2057 0.00000 327 8.2469 0.00000 328 8.2742 0.00000 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=-0.8151524E+01[-0.825E+01,-0.806E+01] d Ewald =-0.8308772E+01 0.157E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.1508195E-03 (-0.7798853E-01) number of electron 559.9999904 magnetization augmentation part 35.1314384 magnetization free energy = -0.676039069832E+03 energy without entropy= -0.676039069832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.8192231E-03 (-0.1703068E-02) number of electron 559.9999904 magnetization augmentation part 35.1344633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9602 0.9602 free energy = -0.676039889055E+03 energy without entropy= -0.676039889055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.3053181E-03 (-0.6513109E-04) number of electron 559.9999904 magnetization augmentation part 35.1344633 magnetization free energy = -0.676039583737E+03 energy without entropy= -0.676039583737E+03 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0.003809 0.000000 -0.041742 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0395837367 eV energy without entropy= -676.0395837367 energy(sigma->0) = -676.03958374 d Force = 0.1887896E-02[ 0.268E-03, 0.351E-02] d Energy = 0.1308593E-02 0.579E-03 d Force = 0.2155669E+01[ 0.215E+01, 0.216E+01] d Ewald = 0.2195161E+01-0.395E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1223195E-01 (-0.1315587E+00) number of electron 559.9999913 magnetization augmentation part 35.1291725 magnetization free energy = -0.676052121001E+03 energy without entropy= -0.676052121001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1591974E-02 (-0.3244491E-02) number of electron 559.9999913 magnetization augmentation part 35.1136496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3163 1.3163 free energy = -0.676053712975E+03 energy without entropy= -0.676053712975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.6109468E-03 (-0.1903262E-03) number of electron 559.9999913 magnetization augmentation part 35.1136496 magnetization free energy = -0.676053102028E+03 energy without entropy= -0.676053102028E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4367 2 -35.4367 3 -35.1032 4 -35.1032 5 -35.1214 6 -35.1214 7 -35.1214 8 -35.1214 9 -39.5127 10 -39.7307 11 -39.1658 12 -39.1659 13 -39.0480 14 -39.0480 15 -39.0480 16 -39.0480 17 -95.0635 18 -95.0636 19 -95.0635 20 -95.0636 21 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-0.001140 0.019151 22.34016 3.28975 2.74323 -0.005511 -0.020207 0.006677 16.05268 3.28975 6.73298 0.005511 -0.020207 -0.006677 6.25260 5.02465 6.73577 0.005511 0.020207 -0.006677 12.54008 5.02465 2.74602 -0.005511 0.020207 0.006677 12.95761 -0.00000 7.61982 -0.010535 -0.000000 0.013793 5.83507 -0.00000 1.86197 0.010535 -0.000000 -0.013793 12.09574 -0.00000 8.97129 -0.014707 -0.000000 -0.053328 6.69694 -0.00000 0.51050 0.014707 -0.000000 0.053328 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0531020282 eV energy without entropy= -676.0531020282 energy(sigma->0) = -676.05310203 d Force = 0.1262692E-01[ 0.516E-02, 0.201E-01] d Energy = 0.1351829E-01-0.891E-03 d Force = 0.7220913E+01[ 0.719E+01, 0.725E+01] d Ewald = 0.3468919E+01 0.375E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013518 1 .order -0.013355 -0.020983 -0.005727 (g-gl).g = 0.524E-01 g.g = 0.721E-01 gl.gl = 0.899E-01 g(Force) = 0.687E-01 g(Stress)= 0.346E-02 ortho =-0.242E-02 gamma = 0.58299 trial = 0.29668 opt step = 0.40805 (harmonic = 0.40805) maximal distance =0.00701768 next E = -676.054014 (d E = -0.01443) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) :-0.3055235E-03 (-0.1793902E-01) number of electron 559.9999917 magnetization augmentation part 35.1090727 magnetization free energy = -0.676054018498E+03 energy without entropy= -0.676054018498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1313157E-03 (-0.4154592E-03) number of electron 559.9999917 magnetization augmentation part 35.1090727 magnetization free energy = -0.676054149814E+03 energy without entropy= -0.676054149814E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4388 2 -35.4388 3 -35.1097 4 -35.1097 5 -35.1275 6 -35.1275 7 -35.1275 8 -35.1275 9 -39.5100 10 -39.7282 11 -39.1648 12 -39.1648 13 -39.0463 14 -39.0463 15 -39.0463 16 -39.0463 17 -95.0630 18 -95.0630 19 -95.0630 20 -95.0630 21 -94.8948 22 -94.8948 23 -94.8948 24 -94.8948 25 -93.8633 26 -93.8633 27 -93.5519 28 -93.5519 29 -93.3749 30 -93.3749 31 -93.3749 32 -93.3749 33 -74.4518 34 -74.4518 35 -74.4518 36 -74.4518 37 -74.5088 38 -74.5088 39 -74.5088 40 -74.5088 41 -74.6011 42 -74.6011 43 -74.6011 44 -74.6011 45 -74.6810 46 -74.6810 47 -74.6810 48 -74.6810 49 -74.5732 50 -74.5732 51 -74.5732 52 -74.5732 53 -74.5717 54 -74.5717 55 -74.5717 56 -74.5717 57 -74.6512 58 -74.6512 59 -74.6512 60 -74.6512 61 -74.2552 62 -74.2552 63 -74.2552 64 -74.2552 65 -76.1126 66 -76.1126 67 -75.8023 68 -75.8023 69 -75.3104 70 -75.3105 71 -75.3104 72 -75.3105 73 -74.9482 74 -74.9483 75 -74.9482 76 -74.9483 77 -75.1952 78 -75.1952 79 -75.1952 80 -75.1952 81 -75.1689 82 -75.1689 83 -75.1689 84 -75.1689 85 -75.2956 86 -75.2956 87 -39.2158 88 -39.2158 89 -39.9386 90 -39.9386 91 -38.4786 92 -38.4786 93 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-0.004887 0.023061 -0.022163 24.91059 6.20529 6.32889 -0.004887 -0.023061 -0.022163 13.48685 6.20529 3.14424 0.004887 -0.023061 0.022163 22.34304 3.28895 2.74099 -0.003896 -0.019572 0.009142 16.05440 3.28895 6.73215 0.003896 -0.019572 -0.009142 6.25289 5.02518 6.73599 0.003896 0.019572 -0.009142 12.54152 5.02518 2.74483 -0.003896 0.019572 0.009142 12.95920 -0.00000 7.61925 -0.039426 0.000000 0.022934 5.83522 -0.00000 1.86158 0.039426 0.000000 -0.022934 12.09698 -0.00000 8.97133 -0.019496 0.000000 -0.089481 6.69743 -0.00000 0.50949 0.019496 0.000000 0.089481 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0541498142 eV energy without entropy= -676.0541498142 energy(sigma->0) = -676.05414981 d Force = 0.9612148E-03[-0.163E-04, 0.194E-02] d Energy = 0.1047786E-02-0.866E-04 d Force = 0.2693533E+01[ 0.269E+01, 0.270E+01] d Ewald = 0.1285465E+01 0.141E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7826937E-02 (-0.8031119E-01) number of electron 559.9999928 magnetization augmentation part 35.1074997 magnetization free energy = -0.676061845435E+03 energy without entropy= -0.676061845435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.8151762E-03 (-0.1741115E-02) number of electron 559.9999928 magnetization augmentation part 35.1033017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1832 1.1832 free energy = -0.676062660611E+03 energy without entropy= -0.676062660611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3113336E-03 (-0.6322756E-04) number of electron 559.9999928 magnetization augmentation part 35.1033017 magnetization free energy = -0.676062349278E+03 energy without entropy= -0.676062349278E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4375 2 -35.4375 3 -35.1127 4 -35.1127 5 -35.1291 6 -35.1291 7 -35.1291 8 -35.1291 9 -39.5103 10 -39.7256 11 -39.1649 12 -39.1650 13 -39.0454 14 -39.0454 15 -39.0454 16 -39.0454 17 -95.0587 18 -95.0587 19 -95.0587 20 -95.0587 21 -94.9025 22 -94.9025 23 -94.9025 24 -94.9025 25 -93.8620 26 -93.8620 27 -93.5497 28 -93.5497 29 -93.3793 30 -93.3792 31 -93.3793 32 -93.3792 33 -74.4619 34 -74.4619 35 -74.4619 36 -74.4619 37 -74.5108 38 -74.5108 39 -74.5108 40 -74.5108 41 -74.6010 42 -74.6010 43 -74.6010 44 -74.6010 45 -74.6782 46 -74.6782 47 -74.6782 48 -74.6782 49 -74.5775 50 -74.5775 51 -74.5775 52 -74.5775 53 -74.5783 54 -74.5783 55 -74.5783 56 -74.5783 57 -74.6384 58 -74.6384 59 -74.6384 60 -74.6384 61 -74.2446 62 -74.2446 63 -74.2446 64 -74.2446 65 -76.1109 66 -76.1109 67 -75.7959 68 -75.7959 69 -75.3083 70 -75.3084 71 -75.3083 72 -75.3084 73 -74.9541 74 -74.9541 75 -74.9541 76 -74.9541 77 -75.1961 78 -75.1961 79 -75.1961 80 -75.1961 81 -75.1647 82 -75.1646 83 -75.1647 84 -75.1646 85 -75.3000 86 -75.3000 87 -39.2143 88 -39.2143 89 -39.9485 90 -39.9485 91 -38.4846 92 -38.4846 93 -39.9232 94 -39.9232 95 -38.3692 96 -38.3692 97 -38.3692 98 -38.3692 99 -38.9150 100 -38.9150 101 -38.9150 102 -38.9150 103 -38.2129 104 -38.2132 105 -38.2129 106 -38.2132 107 -38.8098 108 -38.8096 109 -38.8098 110 -38.8096 111 -38.7877 112 -38.7877 113 -38.7877 114 -38.7877 115 -38.9188 116 -38.9190 117 -38.9188 118 -38.9190 119 -38.6669 120 -38.6668 121 -38.6669 122 -38.6668 123 -38.3878 124 -38.3880 125 -38.3878 126 -38.3880 127 -38.7201 128 -38.7201 129 -38.8467 130 -38.8467 E-fermi : -0.3862 XC(G=0): -8.4785 alpha+bet : -7.6173 Fermi energy: -0.3861830747 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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5.93034 7.96912 -0.047554 0.022598 -0.076340 8.63256 2.38191 7.97493 -0.047554 -0.022598 -0.076340 10.16235 2.38191 1.50456 0.047554 -0.022598 0.076340 19.42577 2.31024 6.27731 0.009310 -0.044752 0.065521 18.97468 2.31024 3.19057 -0.009310 -0.044752 -0.065521 9.17191 6.00201 3.19637 -0.009310 0.044752 -0.065521 9.62300 6.00201 6.28311 0.009310 0.044752 0.065521 3.57320 3.08544 3.24503 0.001361 -0.021827 -0.011471 15.22171 3.08544 6.23446 -0.001361 -0.021827 0.011471 25.02448 5.22682 6.22865 -0.001361 0.021827 0.011471 13.37597 5.22682 3.23922 0.001361 0.021827 -0.011471 12.03642 -0.00000 7.98751 0.033948 0.000000 -0.001409 6.75849 -0.00000 1.49198 -0.033948 0.000000 0.001409 1.64944 -0.00000 2.31995 0.013391 0.000000 0.008311 17.14547 -0.00000 7.15953 -0.013391 0.000000 -0.008311 0.28321 -0.00000 3.09165 0.100116 0.000000 0.042326 18.51170 -0.00000 6.38783 -0.100116 0.000000 -0.042326 10.61157 -0.00000 7.26705 0.113260 0.000000 0.027852 8.18334 -0.00000 2.21243 -0.113260 0.000000 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-0.00000 0.50919 0.020607 0.000000 0.068789 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0623492777 eV energy without entropy= -676.0623492777 energy(sigma->0) = -676.06234928 d Force = 0.7899314E-02[ 0.651E-02, 0.929E-02] d Energy = 0.8199464E-02-0.300E-03 d Force =-0.5463220E+00[-0.550E+00,-0.543E+00] d Ewald =-0.1562798E+01 0.102E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008199 1 .order -0.008576 -0.009993 -0.007159 (g-gl).g = 0.332E-01 g.g = 0.307E-01 gl.gl = 0.721E-01 g(Force) = 0.292E-01 g(Stress)= 0.149E-02 ortho = 0.145E-02 gamma = 0.45990 trial = 0.31895 opt step = 1.12477 (harmonic = 1.12477) maximal distance =0.01369186 next E = -676.071770 (d E = -0.01762) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2569674E-02 (-0.5118780E+00) number of electron 559.9999963 magnetization augmentation part 35.1163919 magnetization free energy = -0.676065230285E+03 energy without entropy= -0.676065230285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.5753068E-02 (-0.1114670E-01) number of electron 559.9999963 magnetization augmentation part 35.1048222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1067 1.1067 free energy = -0.676070983354E+03 energy without entropy= -0.676070983354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1681661E-02 (-0.4237658E-03) number of electron 559.9999963 magnetization augmentation part 35.1014818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5266 1.0464 2.0068 free energy = -0.676069301693E+03 energy without entropy= -0.676069301693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.3545343E-03 (-0.2244549E-03) number of electron 559.9999963 magnetization augmentation part 35.1014818 magnetization free energy = -0.676068947159E+03 energy without entropy= -0.676068947159E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4344 2 -35.4344 3 -35.1160 4 -35.1160 5 -35.1277 6 -35.1277 7 -35.1277 8 -35.1277 9 -39.5185 10 -39.7251 11 -39.1674 12 -39.1674 13 -39.0497 14 -39.0496 15 -39.0497 16 -39.0496 17 -95.0512 18 -95.0512 19 -95.0512 20 -95.0512 21 -94.9188 22 -94.9187 23 -94.9188 24 -94.9187 25 -93.8545 26 -93.8545 27 -93.5460 28 -93.5460 29 -93.3888 30 -93.3887 31 -93.3888 32 -93.3887 33 -74.4895 34 -74.4895 35 -74.4895 36 -74.4895 37 -74.5192 38 -74.5192 39 -74.5192 40 -74.5192 41 -74.6002 42 -74.6002 43 -74.6002 44 -74.6002 45 -74.6831 46 -74.6831 47 -74.6831 48 -74.6831 49 -74.5936 50 -74.5936 51 -74.5936 52 -74.5936 53 -74.5865 54 -74.5865 55 -74.5865 56 -74.5865 57 -74.6214 58 -74.6213 59 -74.6214 60 -74.6213 61 -74.2256 62 -74.2256 63 -74.2256 64 -74.2256 65 -76.1120 66 -76.1120 67 -75.7972 68 -75.7972 69 -75.2998 70 -75.2998 71 -75.2998 72 -75.2998 73 -74.9727 74 -74.9727 75 -74.9727 76 -74.9727 77 -75.2075 78 -75.2075 79 -75.2075 80 -75.2075 81 -75.1599 82 -75.1598 83 -75.1599 84 -75.1598 85 -75.3076 86 -75.3076 87 -39.2117 88 -39.2117 89 -39.9768 90 -39.9768 91 -38.5049 92 -38.5049 93 -39.9387 94 -39.9387 95 -38.3298 96 -38.3297 97 -38.3298 98 -38.3297 99 -38.9269 100 -38.9269 101 -38.9269 102 -38.9269 103 -38.2088 104 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0.000000 0.144831 9.68305 -0.00000 6.86834 -0.076917 0.000000 -0.152038 9.11312 -0.00000 2.60776 0.076917 -0.000000 0.152038 3.64559 2.88232 6.21190 0.164162 -0.009526 0.133467 15.15058 2.88232 3.26420 -0.164162 -0.009526 -0.133467 24.95651 5.42519 3.25344 -0.164162 0.009526 -0.133467 13.45152 5.42519 6.20114 0.164162 0.009526 0.133467 19.97087 5.92721 1.49682 0.149140 -0.016276 -0.048246 18.43716 5.92721 7.95776 -0.149140 -0.016276 0.048246 8.63124 2.38030 7.96852 -0.149140 0.016276 0.048246 10.16494 2.38030 1.50758 0.149140 0.016276 -0.048246 19.42498 2.30553 6.27800 0.140133 0.027857 -0.051107 18.98304 2.30553 3.17659 -0.140133 0.027857 0.051107 9.17712 6.00198 3.18735 -0.140133 -0.027857 0.051107 9.61906 6.00198 6.28875 0.140133 -0.027857 -0.051107 3.57286 3.08151 3.24536 -0.017933 0.086351 0.000965 15.22332 3.08151 6.23074 0.017933 0.086351 -0.000965 25.02924 5.22601 6.21998 0.017933 -0.086351 -0.000965 13.37878 5.22601 3.23460 -0.017933 -0.086351 0.000965 12.03625 -0.00000 7.98618 0.069627 -0.000000 -0.051527 6.75992 -0.00000 1.48991 -0.069627 0.000000 0.051527 1.65040 -0.00000 2.32013 0.015086 0.000000 -0.000546 17.14578 -0.00000 7.15597 -0.015086 0.000000 0.000546 0.29155 -0.00000 3.09773 0.048177 -0.000000 0.151166 18.50462 -0.00000 6.37837 -0.048177 0.000000 -0.151166 10.61231 -0.00000 7.26378 0.151663 -0.000000 0.072815 8.18387 -0.00000 2.21231 -0.151663 0.000000 -0.072815 9.07396 -0.00000 7.62731 0.008603 0.000000 0.050144 9.72222 -0.00000 1.84878 -0.008603 0.000000 -0.050144 4.30581 2.53192 6.89149 -0.104464 0.068096 -0.100419 14.49036 2.53192 2.58461 0.104464 0.068096 0.100419 24.29629 5.77559 2.57385 0.104464 -0.068096 0.100419 14.11174 5.77559 6.88073 -0.104464 -0.068096 -0.100419 3.09476 2.10327 5.97097 -0.071768 -0.048408 -0.026691 15.70142 2.10327 3.50513 0.071768 -0.048408 0.026691 25.50734 6.20424 3.49437 0.071768 0.048408 0.026691 12.90068 6.20424 5.96022 -0.071768 0.048408 -0.026691 20.95437 6.05757 1.39692 -0.093649 0.009693 -0.003179 17.45365 6.05757 8.05767 0.093649 0.009693 0.003179 7.64773 2.24994 8.06842 0.093649 -0.009693 0.003179 11.14845 2.24994 1.40767 -0.093649 -0.009693 -0.003179 19.68379 6.54420 2.20066 0.025226 0.036195 0.071357 18.72424 6.54420 7.25392 -0.025226 0.036195 -0.071357 8.91832 1.76332 7.26468 -0.025226 -0.036195 -0.071357 9.87786 1.76332 2.21142 0.025226 -0.036195 0.071357 20.27856 1.83102 6.15567 -0.086363 0.020682 -0.027706 18.12947 1.83102 3.29892 0.086363 0.020682 0.027706 8.32354 6.47649 3.30968 0.086363 -0.020682 0.027706 10.47263 6.47649 6.16642 -0.086363 -0.020682 -0.027706 18.90266 1.74688 6.88971 -0.016571 -0.116363 0.088310 19.50537 1.74688 2.56487 0.016571 -0.116363 -0.088310 9.69944 6.56063 2.57563 0.016571 0.116363 -0.088310 9.09673 6.56063 6.90047 -0.016571 0.116363 0.088310 3.68686 2.10632 3.15133 0.015596 -0.096976 0.004971 15.10932 2.10632 6.32477 -0.015596 -0.096976 -0.004971 24.91524 6.20119 6.31401 -0.015596 0.096976 -0.004971 13.49278 6.20119 3.14057 0.015596 0.096976 0.004971 22.35048 3.28205 2.72752 0.018910 -0.025074 0.014737 16.05755 3.28205 6.72706 -0.018910 -0.025074 -0.014737 6.25162 5.02546 6.73782 -0.018910 0.025074 -0.014737 12.54455 5.02546 2.73828 0.018910 0.025074 0.014737 12.95986 -0.00000 7.61807 -0.059927 -0.000000 0.022535 5.83632 -0.00000 1.85802 0.059927 0.000000 -0.022535 12.09705 -0.00000 8.96765 -0.022993 -0.000000 -0.014292 6.69913 -0.00000 0.50845 0.022993 0.000000 0.014292 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0689471588 eV energy without entropy= -676.0689471588 energy(sigma->0) = -676.06894716 d Force = 0.5310344E-02[-0.583E-02, 0.165E-01] d Energy = 0.6597881E-02-0.129E-02 d Force =-0.1421850E+01[-0.145E+01,-0.140E+01] d Ewald =-0.3988405E+01 0.257E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.2396675E-03 (-0.2526769E-01) number of electron 559.9999955 magnetization augmentation part 35.1010355 magnetization free energy = -0.676069062026E+03 energy without entropy= -0.676069062026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.2685125E-03 (-0.5400189E-03) number of electron 559.9999955 magnetization augmentation part 35.1010355 magnetization free energy = -0.676069330538E+03 energy without entropy= -0.676069330538E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4314 2 -35.4314 3 -35.1148 4 -35.1148 5 -35.1258 6 -35.1258 7 -35.1258 8 -35.1258 9 -39.5152 10 -39.7236 11 -39.1646 12 -39.1646 13 -39.0496 14 -39.0496 15 -39.0496 16 -39.0496 17 -95.0506 18 -95.0506 19 -95.0506 20 -95.0506 21 -94.9175 22 -94.9175 23 -94.9175 24 -94.9175 25 -93.8519 26 -93.8519 27 -93.5462 28 -93.5462 29 -93.3874 30 -93.3874 31 -93.3874 32 -93.3874 33 -74.4869 34 -74.4869 35 -74.4869 36 -74.4869 37 -74.5182 38 -74.5182 39 -74.5182 40 -74.5182 41 -74.6029 42 -74.6029 43 -74.6029 44 -74.6029 45 -74.6785 46 -74.6785 47 -74.6785 48 -74.6785 49 -74.5917 50 -74.5918 51 -74.5917 52 -74.5918 53 -74.5900 54 -74.5900 55 -74.5900 56 -74.5900 57 -74.6178 58 -74.6178 59 -74.6178 60 -74.6178 61 -74.2285 62 -74.2285 63 -74.2285 64 -74.2285 65 -76.1100 66 -76.1100 67 -75.7965 68 -75.7965 69 -75.2989 70 -75.2989 71 -75.2989 72 -75.2989 73 -74.9691 74 -74.9691 75 -74.9691 76 -74.9691 77 -75.2045 78 -75.2045 79 -75.2045 80 -75.2045 81 -75.1565 82 -75.1564 83 -75.1565 84 -75.1564 85 -75.3052 86 -75.3052 87 -39.2095 88 -39.2095 89 -39.9688 90 -39.9688 91 -38.4979 92 -38.4979 93 -39.9385 94 -39.9385 95 -38.3371 96 -38.3371 97 -38.3371 98 -38.3371 99 -38.9178 100 -38.9178 101 -38.9178 102 -38.9178 103 -38.2149 104 -38.2152 105 -38.2149 106 -38.2152 107 -38.8350 108 -38.8349 109 -38.8350 110 -38.8349 111 -38.7898 112 -38.7899 113 -38.7898 114 -38.7899 115 -38.9372 116 -38.9374 117 -38.9372 118 -38.9374 119 -38.6686 120 -38.6685 121 -38.6686 122 -38.6685 123 -38.3788 124 -38.3791 125 -38.3788 126 -38.3791 127 -38.7227 128 -38.7227 129 -38.8695 130 -38.8695 E-fermi : -0.3883 XC(G=0): -8.4767 alpha+bet : -7.6150 Fermi energy: -0.3883470322 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1533 2.00000 2 -28.1533 2.00000 3 -27.8584 2.00000 4 -27.8572 2.00000 5 -27.8531 2.00000 6 -27.8515 2.00000 7 -27.8497 2.00000 8 -27.8492 2.00000 9 -23.4832 2.00000 10 -23.4736 2.00000 11 -23.4217 2.00000 12 -23.4184 2.00000 13 -23.2699 2.00000 14 -23.2630 2.00000 15 -23.2151 2.00000 16 -23.2092 2.00000 17 -20.8013 2.00000 18 -20.7933 2.00000 19 -20.6032 2.00000 20 -20.5896 2.00000 21 -19.9632 2.00000 22 -19.9610 2.00000 23 -19.9591 2.00000 24 -19.9338 2.00000 25 -19.8826 2.00000 26 -19.8816 2.00000 27 -19.8722 2.00000 28 -19.8626 2.00000 29 -19.8279 2.00000 30 -19.8267 2.00000 31 -19.8010 2.00000 32 -19.7925 2.00000 33 -19.7514 2.00000 34 -19.7459 2.00000 35 -19.7121 2.00000 36 -19.6963 2.00000 37 -19.6098 2.00000 38 -19.5909 2.00000 39 -19.3243 2.00000 40 -19.2786 2.00000 41 -19.2625 2.00000 42 -19.2623 2.00000 43 -19.2367 2.00000 44 -19.2285 2.00000 45 -19.2137 2.00000 46 -19.2067 2.00000 47 -19.1964 2.00000 48 -19.1667 2.00000 49 -19.1624 2.00000 50 -19.1401 2.00000 51 -19.1275 2.00000 52 -19.1160 2.00000 53 -19.1096 2.00000 54 -19.0953 2.00000 55 -19.0444 2.00000 56 -19.0209 2.00000 57 -19.0155 2.00000 58 -19.0133 2.00000 59 -18.9650 2.00000 60 -18.9525 2.00000 61 -18.9154 2.00000 62 -18.9041 2.00000 63 -13.4503 2.00000 64 -13.4495 2.00000 65 -13.1189 2.00000 66 -13.1156 2.00000 67 -13.0630 2.00000 68 -13.0615 2.00000 69 -12.9756 2.00000 70 -12.9750 2.00000 71 -11.6772 2.00000 72 -11.6769 2.00000 73 -11.6538 2.00000 74 -11.6514 2.00000 75 -11.6273 2.00000 76 -11.6273 2.00000 77 -11.4496 2.00000 78 -11.4480 2.00000 79 -11.3996 2.00000 80 -11.3968 2.00000 81 -11.3867 2.00000 82 -11.3791 2.00000 83 -11.3754 2.00000 84 -11.3727 2.00000 85 -11.3688 2.00000 86 -11.3680 2.00000 87 -11.3496 2.00000 88 -11.3493 2.00000 89 -11.3493 2.00000 90 -11.3373 2.00000 91 -11.3366 2.00000 92 -11.3259 2.00000 93 -11.3235 2.00000 94 -11.3173 2.00000 95 -9.6102 2.00000 96 -9.4164 2.00000 97 -9.3731 2.00000 98 -9.2927 2.00000 99 -9.1983 2.00000 100 -9.0288 2.00000 101 -8.9893 2.00000 102 -8.8773 2.00000 103 -8.6164 2.00000 104 -8.5973 2.00000 105 -8.5350 2.00000 106 -8.5035 2.00000 107 -7.9497 2.00000 108 -7.8759 2.00000 109 -7.8642 2.00000 110 -7.8533 2.00000 111 -7.7746 2.00000 112 -7.7599 2.00000 113 -7.7390 2.00000 114 -7.7028 2.00000 115 -7.6816 2.00000 116 -7.6525 2.00000 117 -7.6484 2.00000 118 -7.6336 2.00000 119 -7.6227 2.00000 120 -7.5416 2.00000 121 -7.5358 2.00000 122 -7.5250 2.00000 123 -7.4765 2.00000 124 -7.4351 2.00000 125 -7.2301 2.00000 126 -7.1204 2.00000 127 -7.0735 2.00000 128 -7.0682 2.00000 129 -6.8974 2.00000 130 -6.8806 2.00000 131 -6.7504 2.00000 132 -6.7435 2.00000 133 -6.7416 2.00000 134 -6.7120 2.00000 135 -6.7038 2.00000 136 -6.5813 2.00000 137 -6.5447 2.00000 138 -6.5001 2.00000 139 -6.4259 2.00000 140 -6.4143 2.00000 141 -6.3919 2.00000 142 -6.3617 2.00000 143 -6.3030 2.00000 144 -6.2970 2.00000 145 -6.1471 2.00000 146 -6.1260 2.00000 147 -5.9725 2.00000 148 -5.9119 2.00000 149 -5.7778 2.00000 150 -5.7608 2.00000 151 -5.5310 2.00000 152 -5.4695 2.00000 153 -5.4427 2.00000 154 -5.4421 2.00000 155 -5.1166 2.00000 156 -5.0509 2.00000 157 -5.0424 2.00000 158 -4.8463 2.00000 159 -4.8411 2.00000 160 -4.7719 2.00000 161 -4.7530 2.00000 162 -4.6261 2.00000 163 -4.6080 2.00000 164 -4.5695 2.00000 165 -4.4607 2.00000 166 -4.4390 2.00000 167 -4.3794 2.00000 168 -4.2512 2.00000 169 -4.1004 2.00000 170 -4.0253 2.00000 171 -3.7644 2.00000 172 -3.7571 2.00000 173 -3.6647 2.00000 174 -3.6569 2.00000 175 -3.6360 2.00000 176 -3.6288 2.00000 177 -3.6047 2.00000 178 -3.5454 2.00000 179 -3.5238 2.00000 180 -3.4837 2.00000 181 -3.4555 2.00000 182 -3.3973 2.00000 183 -3.3847 2.00000 184 -3.3579 2.00000 185 -3.3548 2.00000 186 -3.3324 2.00000 187 -3.2935 2.00000 188 -3.2611 2.00000 189 -3.2550 2.00000 190 -3.2057 2.00000 191 -3.1519 2.00000 192 -3.1462 2.00000 193 -3.1452 2.00000 194 -3.1420 2.00000 195 -3.0845 2.00000 196 -3.0369 2.00000 197 -3.0216 2.00000 198 -2.9983 2.00000 199 -2.9788 2.00000 200 -2.9695 2.00000 201 -2.9115 2.00000 202 -2.8174 2.00000 203 -2.7916 2.00000 204 -2.7857 2.00000 205 -2.7465 2.00000 206 -2.7251 2.00000 207 -2.7018 2.00000 208 -2.6633 2.00000 209 -2.6177 2.00000 210 -2.5964 2.00000 211 -2.5830 2.00000 212 -2.5353 2.00000 213 -2.5069 2.00000 214 -2.4868 2.00000 215 -2.4477 2.00000 216 -2.4365 2.00000 217 -2.4350 2.00000 218 -2.3469 2.00000 219 -2.3000 2.00000 220 -2.2519 2.00000 221 -2.2438 2.00000 222 -2.2201 2.00000 223 -2.2160 2.00000 224 -2.0666 2.00000 225 -1.9607 2.00000 226 -1.9546 2.00000 227 -1.9511 2.00000 228 -1.9193 2.00000 229 -1.8669 2.00000 230 -1.7842 2.00000 231 -1.7743 2.00000 232 -1.7359 2.00000 233 -1.7111 2.00000 234 -1.7056 2.00000 235 -1.6621 2.00000 236 -1.6403 2.00000 237 -1.6046 2.00000 238 -1.5782 2.00000 239 -1.5235 2.00000 240 -1.5180 2.00000 241 -1.4621 2.00000 242 -1.4344 2.00000 243 -1.3998 2.00000 244 -1.3695 2.00000 245 -1.3676 2.00000 246 -1.2954 2.00000 247 -1.2664 2.00000 248 -1.2563 2.00000 249 -1.2198 2.00000 250 -1.2111 2.00000 251 -1.2109 2.00000 252 -1.1774 2.00000 253 -1.1625 2.00000 254 -1.1397 2.00000 255 -1.1342 2.00000 256 -1.1188 2.00000 257 -1.0771 2.00000 258 -1.0536 2.00000 259 -1.0449 2.00000 260 -1.0378 2.00000 261 -1.0282 2.00000 262 -1.0234 2.00000 263 -1.0050 2.00000 264 -0.9750 2.00000 265 -0.9397 2.00000 266 -0.9268 2.00000 267 -0.9213 2.00000 268 -0.9157 2.00000 269 -0.8866 2.00000 270 -0.8795 2.00000 271 -0.8726 2.00000 272 -0.8658 2.00000 273 -0.8591 2.00000 274 -0.8292 2.00000 275 -0.7647 2.00000 276 -0.7390 2.00000 277 -0.7389 2.00000 278 -0.7255 2.00000 279 -0.6440 2.00000 280 -0.6304 2.00000 281 4.2365 0.00000 282 5.1093 0.00000 283 5.5340 0.00000 284 5.8897 0.00000 285 5.9655 0.00000 286 6.1559 0.00000 287 6.2260 0.00000 288 6.2609 0.00000 289 6.3676 0.00000 290 6.3863 0.00000 291 6.7418 0.00000 292 6.7789 0.00000 293 6.7994 0.00000 294 6.9465 0.00000 295 7.0298 0.00000 296 7.0339 0.00000 297 7.1695 0.00000 298 7.1771 0.00000 299 7.3140 0.00000 300 7.3335 0.00000 301 7.3989 0.00000 302 7.4308 0.00000 303 7.4681 0.00000 304 7.5209 0.00000 305 7.5538 0.00000 306 7.5766 0.00000 307 7.6380 0.00000 308 7.6520 0.00000 309 7.6641 0.00000 310 7.6920 0.00000 311 7.7861 0.00000 312 7.7961 0.00000 313 7.8070 0.00000 314 7.8304 0.00000 315 7.9143 0.00000 316 7.9671 0.00000 317 7.9718 0.00000 318 7.9837 0.00000 319 7.9918 0.00000 320 8.0016 0.00000 321 8.0108 0.00000 322 8.0364 0.00000 323 8.1317 0.00000 324 8.1394 0.00000 325 8.1774 0.00000 326 8.1804 0.00000 327 8.2416 0.00000 328 8.2428 0.00000 329 8.2856 0.00000 330 8.4084 0.00000 331 8.4147 0.00000 332 8.4397 0.00000 333 8.4427 0.00000 334 8.4684 0.00000 335 8.5381 0.00000 336 8.5814 0.00000 337 8.6141 0.00000 338 8.6189 0.00000 339 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6.73753 -0.015773 0.024692 -0.014119 12.54407 5.02541 2.73932 0.015773 0.024692 0.014119 12.95975 -0.00000 7.61826 -0.056444 -0.000000 0.022303 5.83614 -0.00000 1.85859 0.056444 -0.000000 -0.022303 12.09703 -0.00000 8.96824 -0.021984 -0.000000 -0.027285 6.69886 -0.00000 0.50861 0.021984 -0.000000 0.027285 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0693305381 eV energy without entropy= -676.0693305381 energy(sigma->0) = -676.06933054 d Force = 0.5961779E-03[-0.103E-03, 0.130E-02] d Energy = 0.3833792E-03 0.213E-03 d Force = 0.3162594E+00[ 0.315E+00, 0.317E+00] d Ewald = 0.8896307E+00-0.573E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.4970586E-02 (-0.2578588E-01) number of electron 559.9999962 magnetization augmentation part 35.1072377 magnetization free energy = -0.676074032611E+03 energy without entropy= -0.676074032611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4454554E-03 (-0.6066222E-03) number of electron 559.9999962 magnetization augmentation part 35.1072377 magnetization free energy = -0.676074478067E+03 energy without entropy= -0.676074478067E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4325 2 -35.4325 3 -35.1163 4 -35.1163 5 -35.1267 6 -35.1267 7 -35.1267 8 -35.1267 9 -39.5148 10 -39.7262 11 -39.1639 12 -39.1639 13 -39.0496 14 -39.0496 15 -39.0496 16 -39.0496 17 -95.0540 18 -95.0540 19 -95.0540 20 -95.0540 21 -94.9146 22 -94.9146 23 -94.9146 24 -94.9146 25 -93.8550 26 -93.8550 27 -93.5475 28 -93.5475 29 -93.3857 30 -93.3857 31 -93.3857 32 -93.3857 33 -74.4832 34 -74.4832 35 -74.4832 36 -74.4832 37 -74.5223 38 -74.5223 39 -74.5223 40 -74.5223 41 -74.5986 42 -74.5986 43 -74.5986 44 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-0.010142 0.021969 -0.009883 12.54360 5.02548 2.73823 0.010142 0.021969 0.009883 12.95854 -0.00000 7.61804 -0.039197 0.000000 0.013701 5.83607 -0.00000 1.85789 0.039197 0.000000 -0.013701 12.09592 -0.00000 8.96744 -0.022721 0.000000 -0.015322 6.69869 -0.00000 0.50849 0.022721 0.000000 0.015322 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0744780667 eV energy without entropy= -676.0744780667 energy(sigma->0) = -676.07447807 d Force = 0.4923128E-02[ 0.450E-02, 0.534E-02] d Energy = 0.5147529E-02-0.224E-03 d Force =-0.1835193E+01[-0.184E+01,-0.183E+01] d Ewald =-0.1898430E+01 0.632E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005148 1 .order -0.005220 -0.005514 -0.004925 (g-gl).g = 0.638E-01 g.g = 0.647E-01 gl.gl = 0.307E-01 g(Force) = 0.622E-01 g(Stress)= 0.247E-02 ortho = 0.367E-03 gamma = 2.07932 trial = 0.08422 opt step = 0.33690 (harmonic = 0.78853) maximal distance =0.00951891 next E = -676.095143 (d E = -0.02581) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9761699E-02 (-0.2278757E+00) number of electron 559.9999985 magnetization augmentation part 35.1142955 magnetization free energy = -0.676083794310E+03 energy without entropy= -0.676083794310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2844493E-02 (-0.4806566E-02) number of electron 559.9999985 magnetization augmentation part 35.1123525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0544 1.0544 free energy = -0.676086638803E+03 energy without entropy= -0.676086638803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 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-.160E-13 -.463E-12 -.270E-12 -.115E-13 -.355E-14 0.711E-14 -.317E-10 -.486E-10 0.219E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25376 -0.00000 3.98435 0.012999 0.000000 0.006780 5.53700 -0.00000 5.48882 -0.012999 0.000000 -0.006780 3.00856 -0.00000 8.88440 -0.004512 0.000000 -0.006036 15.78220 -0.00000 0.58877 0.004512 0.000000 0.006036 22.68970 5.07933 8.05006 0.010252 0.011849 -0.006105 15.71090 5.07933 1.39439 -0.010252 0.011849 0.006105 5.90598 3.22460 1.40875 -0.010252 -0.011849 0.006105 12.88478 3.22460 8.06442 0.010252 -0.011849 -0.006105 9.39538 -0.00000 4.73659 -0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.49292 4.15197 4.74377 -0.000000 0.000000 0.000000 14.29784 4.15197 4.72940 -0.000000 0.000000 0.000000 19.39149 4.14228 2.32714 0.000309 -0.033799 0.025830 19.00910 4.14228 7.11730 -0.000309 -0.033799 -0.025830 9.20418 4.16165 7.13167 -0.000309 0.033799 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-0.012548 5.83585 -0.00000 1.85578 -0.014194 0.000000 0.012548 12.09259 -0.00000 8.96504 -0.024071 0.000000 0.019709 6.69817 -0.00000 0.50813 0.024071 0.000000 -0.019709 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0859142182 eV energy without entropy= -676.0859142182 energy(sigma->0) = -676.08591422 d Force = 0.1068149E-01[ 0.785E-02, 0.135E-01] d Energy = 0.1143615E-01-0.755E-03 d Force =-0.5514108E+01[-0.552E+01,-0.551E+01] d Ewald =-0.5701537E+01 0.187E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5959151E-02 (-0.9047229E+00) number of electron 560.0000024 magnetization augmentation part 35.1293514 magnetization free energy = -0.676080679652E+03 energy without entropy= -0.676080679652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1167334E-01 (-0.1896712E-01) number of electron 560.0000024 magnetization augmentation part 35.1249199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0540 1.0540 free energy = -0.676092352993E+03 energy without entropy= -0.676092352993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.2370112E-02 (-0.6391349E-03) number of electron 560.0000024 magnetization augmentation part 35.1274335 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4493 1.0549 1.8437 free energy = -0.676089982881E+03 energy without entropy= -0.676089982881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.5809285E-03 (-0.3201558E-03) number of electron 560.0000024 magnetization augmentation part 35.1274335 magnetization free energy = -0.676089401953E+03 energy without entropy= -0.676089401953E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4292 2 -35.4292 3 -35.1315 4 -35.1315 5 -35.1244 6 -35.1244 7 -35.1244 8 -35.1244 9 -39.4981 10 -39.7317 11 -39.1894 12 -39.1894 13 -39.0271 14 -39.0271 15 -39.0271 16 -39.0271 17 -95.0498 18 -95.0498 19 -95.0498 20 -95.0498 21 -94.8998 22 -94.8998 23 -94.8998 24 -94.8998 25 -93.8684 26 -93.8684 27 -93.5536 28 -93.5536 29 -93.3735 30 -93.3735 31 -93.3735 32 -93.3735 33 -74.4315 34 -74.4315 35 -74.4315 36 -74.4315 37 -74.5312 38 -74.5312 39 -74.5312 40 -74.5312 41 -74.5733 42 -74.5733 43 -74.5733 44 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----------------------------------------------------------------------------------------------- -.596E-10 -.158E-09 -.828E-10 -.613E-13 -.350E-12 0.199E-12 0.107E-13 0.533E-14 -.178E-14 0.213E-10 0.342E-10 0.284E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25416 -0.00000 3.97971 0.006313 -0.000000 0.002352 5.52889 -0.00000 5.48795 -0.006313 -0.000000 -0.002352 3.00230 -0.00000 8.88805 -0.003343 -0.000000 -0.004942 15.78074 -0.00000 0.57961 0.003343 -0.000000 0.004942 22.68324 5.07760 8.04096 0.008647 0.005508 -0.003823 15.70873 5.07760 1.38383 -0.008647 0.005508 0.003823 5.90426 3.21939 1.40527 -0.008647 -0.005508 0.003823 12.87878 3.21939 8.06240 0.008647 -0.005508 -0.003823 9.39152 -0.00000 4.73383 -0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.48929 4.14849 4.74455 -0.000000 -0.000000 0.000000 14.29375 4.14849 4.72311 -0.000000 -0.000000 0.000000 19.39081 4.13928 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0.045728 -0.002614 0.030887 12.53939 5.02607 2.72843 -0.045728 -0.002614 -0.030887 12.94762 -0.00000 7.61610 0.124347 -0.000000 -0.066332 5.83542 -0.00000 1.85157 -0.124347 -0.000000 0.066332 12.08592 -0.00000 8.96025 -0.026524 -0.000000 0.089710 6.69713 -0.00000 0.50741 0.026524 -0.000000 -0.089710 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0894019525 eV energy without entropy= -676.0894019525 energy(sigma->0) = -676.08940195 d Force = 0.1425645E-02[-0.128E-01, 0.157E-01] d Energy = 0.3487734E-02-0.206E-02 d Force =-0.1105869E+02[-0.111E+02,-0.110E+02] d Ewald =-0.1142646E+02 0.368E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4849277E-03 (-0.1382761E+00) number of electron 560.0000010 magnetization augmentation part 35.1228537 magnetization free energy = -0.676089497953E+03 energy without entropy= -0.676089497953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2011427E-02 (-0.2997957E-02) number of electron 560.0000010 magnetization augmentation part 35.1240988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9706 0.9706 free energy = -0.676091509381E+03 energy without entropy= -0.676091509381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4064805E-03 (-0.7176542E-04) number of electron 560.0000010 magnetization augmentation part 35.1240988 magnetization free energy = -0.676091102900E+03 energy without entropy= -0.676091102900E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4290 2 -35.4290 3 -35.1310 4 -35.1310 5 -35.1240 6 -35.1240 7 -35.1240 8 -35.1240 9 -39.4963 10 -39.7277 11 -39.1863 12 -39.1863 13 -39.0284 14 -39.0284 15 -39.0284 16 -39.0284 17 -95.0489 18 -95.0489 19 -95.0489 20 -95.0489 21 -94.9013 22 -94.9013 23 -94.9013 24 -94.9013 25 -93.8658 26 -93.8658 27 -93.5558 28 -93.5558 29 -93.3768 30 -93.3768 31 -93.3768 32 -93.3768 33 -74.4445 34 -74.4445 35 -74.4445 36 -74.4445 37 -74.5308 38 -74.5308 39 -74.5308 40 -74.5308 41 -74.5801 42 -74.5801 43 -74.5801 44 -74.5801 45 -74.6805 46 -74.6804 47 -74.6805 48 -74.6804 49 -74.5994 50 -74.5994 51 -74.5994 52 -74.5994 53 -74.5862 54 -74.5862 55 -74.5862 56 -74.5862 57 -74.6174 58 -74.6174 59 -74.6174 60 -74.6174 61 -74.2260 62 -74.2260 63 -74.2260 64 -74.2260 65 -76.1327 66 -76.1327 67 -75.7720 68 -75.7720 69 -75.3001 70 -75.3002 71 -75.3001 72 -75.3002 73 -74.9700 74 -74.9701 75 -74.9700 76 -74.9701 77 -75.2145 78 -75.2145 79 -75.2145 80 -75.2145 81 -75.1601 82 -75.1601 83 -75.1601 84 -75.1601 85 -75.3424 86 -75.3424 87 -39.2403 88 -39.2403 89 -39.9583 90 -39.9583 91 -38.4418 92 -38.4418 93 -39.9122 94 -39.9122 95 -38.3769 96 -38.3769 97 -38.3769 98 -38.3769 99 -38.9022 100 -38.9022 101 -38.9022 102 -38.9022 103 -38.2534 104 -38.2537 105 -38.2534 106 -38.2537 107 -38.8446 108 -38.8446 109 -38.8446 110 -38.8446 111 -38.8457 112 -38.8460 113 -38.8457 114 -38.8460 115 -38.9367 116 -38.9369 117 -38.9367 118 -38.9369 119 -38.6630 120 -38.6628 121 -38.6630 122 -38.6628 123 -38.3937 124 -38.3939 125 -38.3937 126 -38.3939 127 -38.7955 128 -38.7955 129 -38.9237 130 -38.9237 E-fermi : -0.3746 XC(G=0): -8.4757 alpha+bet : -7.6153 Fermi energy: -0.3745741104 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1505 2.00000 2 -28.1505 2.00000 3 -27.8684 2.00000 4 -27.8680 2.00000 5 -27.8548 2.00000 6 -27.8543 2.00000 7 -27.8472 2.00000 8 -27.8472 2.00000 9 -23.4857 2.00000 10 -23.4760 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0.000 0.002 0.003 -0.001 0.000 0.001 0.000 -0.013 0.015 0.000 0.012 -0.010 0.000 0.000 -0.001 -0.001 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1116.14753 1116.14753 1116.14753 Ewald -5049.83337 -7642.53174 -7863.99826 -0.00000 0.00000 259.76040 Hartree 5923.36752 4203.13149 4235.25861 -0.00004 0.00019 238.83021 E(xc) -2506.10948 -2511.27028 -2511.61146 0.00146 0.00019 0.53500 Local -9046.25972 -4950.76315 -4762.92435 0.01587 -0.00085 -513.49705 n-local -689.39915 -697.14954 -700.34571 -0.00604 0.00038 -0.91568 augment 153.39453 166.44744 165.39728 0.00280 -0.00045 1.77804 Kinetic 10101.13025 10315.67325 10321.42712 0.07039 0.00533 13.63122 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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16.84061 2.74319 9.31203 -0.001566 0.105731 0.076310 21.55473 2.74319 0.12042 0.001566 0.105731 -0.076310 11.75008 5.55651 0.13910 0.001566 -0.105731 -0.076310 7.03597 5.55651 9.33071 -0.001566 -0.105731 0.076310 3.88885 -0.00000 2.63790 0.022333 0.000000 -0.020810 14.89720 -0.00000 6.83192 -0.022333 0.000000 0.020810 2.10185 -0.00000 5.88169 0.018369 0.000000 -0.007994 16.68420 -0.00000 3.58812 -0.018369 0.000000 0.007994 22.98391 6.52810 1.26062 -0.002611 -0.004117 -0.013598 15.41142 6.52810 8.17184 0.002611 -0.004117 0.013598 5.60678 1.77160 8.19052 0.002611 0.004117 0.013598 13.17927 1.77160 1.27930 -0.002611 0.004117 -0.013598 20.27339 3.79176 8.68161 -0.005363 -0.091540 0.087253 18.12194 3.79176 0.75085 0.005363 -0.091540 -0.087253 8.31730 4.50794 0.76953 0.005363 0.091540 -0.087253 10.46875 4.50794 8.70029 -0.005363 0.091540 0.087253 20.66978 4.51953 3.90973 -0.029186 -0.005997 0.067574 17.72556 4.51953 5.52273 0.029186 -0.005997 -0.067574 7.92092 3.78016 5.54140 0.029186 0.005997 -0.067574 10.86513 3.78016 3.92841 -0.029186 0.005997 0.067574 20.55516 5.24158 6.23627 -0.060357 -0.053915 -0.046655 17.84018 5.24158 3.19619 0.060357 -0.053915 0.046655 8.03553 3.05812 3.21487 0.060357 0.053915 0.046655 10.75052 3.05812 6.25495 -0.060357 0.053915 -0.046655 20.68032 6.90331 4.45492 -0.107671 0.047410 -0.030986 17.71501 6.90331 4.97753 0.107671 0.047410 0.030986 7.91037 1.39638 4.99621 0.107671 -0.047410 0.030986 10.87568 1.39638 4.47360 -0.107671 -0.047410 -0.030986 20.22625 1.39976 9.18890 0.006802 0.102398 0.044262 18.16908 1.39976 0.24356 -0.006802 0.102398 -0.044262 8.36444 6.89994 0.26224 -0.006802 -0.102398 -0.044262 10.42161 6.89994 9.20758 0.006802 -0.102398 0.044262 21.02383 3.05009 1.49313 -0.021415 0.007544 -0.075531 17.37150 3.05009 7.93933 0.021415 0.007544 0.075531 7.56686 5.24961 7.95801 0.021415 -0.007544 0.075531 11.21919 5.24961 1.51180 -0.021415 -0.007544 -0.075531 22.58617 5.56132 4.97384 0.199157 -0.065467 -0.008056 15.80916 5.56132 4.45862 -0.199157 -0.065467 0.008056 6.00452 2.73838 4.47729 -0.199157 0.065467 0.008056 12.78153 2.73838 4.99252 0.199157 0.065467 -0.008056 3.41794 2.71126 0.18158 0.005032 -0.020443 -0.004784 15.36811 2.71126 9.28823 -0.005032 -0.020443 0.004784 25.17275 5.58844 9.26955 -0.005032 0.020443 0.004784 13.22259 5.58844 0.16290 0.005032 0.020443 -0.004784 0.66629 -0.00000 2.20104 -0.021785 0.000000 0.043880 18.11976 -0.00000 7.26877 0.021785 0.000000 -0.043880 9.67639 -0.00000 6.86487 0.041616 0.000000 -0.049117 9.10967 -0.00000 2.60494 -0.041616 0.000000 0.049117 3.64213 2.87879 6.21684 -0.016073 0.025950 -0.053446 15.14392 2.87879 3.25297 0.016073 0.025950 0.053446 24.94856 5.42091 3.23429 0.016073 -0.025950 0.053446 13.44678 5.42091 6.19816 -0.016073 -0.025950 -0.053446 19.97118 5.92171 1.49236 -0.029814 -0.023015 -0.050330 18.42415 5.92171 7.94009 0.029814 -0.023015 0.050330 8.61951 2.37798 7.95877 0.029814 0.023015 0.050330 10.16654 2.37798 1.51104 -0.029814 0.023015 -0.050330 19.41517 2.29866 6.27716 -0.049224 0.066853 -0.005599 18.98016 2.29866 3.15530 0.049224 0.066853 0.005599 9.17552 6.00103 3.17397 0.049224 -0.066853 0.005599 9.61053 6.00103 6.29584 -0.049224 -0.066853 -0.005599 3.56955 3.07744 3.24555 0.048888 0.014742 0.043920 15.21650 3.07744 6.22426 -0.048888 0.014742 -0.043920 25.02114 5.22226 6.20558 -0.048888 -0.014742 -0.043920 13.37419 5.22226 3.22687 0.048888 -0.014742 0.043920 12.03013 -0.00000 7.98215 -0.076043 0.000000 -0.049872 6.75592 -0.00000 1.48766 0.076043 0.000000 0.049872 1.65113 -0.00000 2.32034 0.095046 0.000000 -0.027039 17.13492 -0.00000 7.14948 -0.095046 0.000000 0.027039 0.30505 -0.00000 3.11049 0.082577 0.000000 0.001850 18.48100 -0.00000 6.35932 -0.082577 0.000000 -0.001850 10.61098 -0.00000 7.26026 -0.002239 0.000000 0.019098 8.17508 -0.00000 2.20955 0.002239 0.000000 -0.019098 9.06836 -0.00000 7.62621 0.055582 0.000000 0.006996 9.71769 -0.00000 1.84361 -0.055582 0.000000 -0.006996 4.29864 2.53140 6.89391 -0.000772 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6.15919 0.071474 0.061193 -0.045085 18.90062 1.73239 6.89051 0.017258 -0.068627 0.054951 19.49471 1.73239 2.54195 -0.017258 -0.068627 -0.054951 9.69007 6.56731 2.56063 -0.017258 0.068627 -0.054951 9.09598 6.56731 6.90919 0.017258 0.068627 0.054951 3.68644 2.10094 3.15466 0.008830 -0.045896 0.005762 15.09961 2.10094 6.31515 -0.008830 -0.045896 -0.005762 24.90425 6.19876 6.29648 -0.008830 0.045896 -0.005762 13.49108 6.19876 3.13598 0.008830 0.045896 0.005762 22.34513 3.27378 2.71230 -0.032108 -0.003783 -0.021418 16.05021 3.27378 6.72016 0.032108 -0.003783 0.021418 6.24556 5.02592 6.73884 0.032108 0.003783 0.021418 12.54049 5.02592 2.73098 -0.032108 0.003783 -0.021418 12.95046 -0.00000 7.61660 0.080269 0.000000 -0.045200 5.83559 -0.00000 1.85321 -0.080269 0.000000 0.045200 12.08852 -0.00000 8.96212 -0.025113 0.000000 0.060561 6.69753 -0.00000 0.50769 0.025113 0.000000 -0.060561 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0911029002 eV energy without entropy= -676.0911029002 energy(sigma->0) = -676.09110290 d Force = 0.2577258E-02[ 0.142E-03, 0.501E-02] d Energy = 0.1700948E-02 0.876E-03 d Force = 0.4302647E+01[ 0.430E+01, 0.430E+01] d Ewald = 0.4452612E+01-0.150E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6105010E-02 (-0.7117637E-01) number of electron 560.0000013 magnetization augmentation part 35.1208314 magnetization free energy = -0.676097614391E+03 energy without entropy= -0.676097614391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1134849E-02 (-0.1670910E-02) number of electron 560.0000013 magnetization augmentation part 35.1172019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9577 0.9577 free energy = -0.676098749239E+03 energy without entropy= -0.676098749239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2332721E-03 (-0.5066431E-04) number of electron 560.0000013 magnetization augmentation part 35.1172019 magnetization free energy = -0.676098515967E+03 energy without entropy= -0.676098515967E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4300 2 -35.4300 3 -35.1321 4 -35.1321 5 -35.1258 6 -35.1258 7 -35.1258 8 -35.1258 9 -39.4936 10 -39.7331 11 -39.1815 12 -39.1815 13 -39.0309 14 -39.0309 15 -39.0309 16 -39.0309 17 -95.0513 18 -95.0513 19 -95.0513 20 -95.0513 21 -94.9022 22 -94.9022 23 -94.9022 24 -94.9022 25 -93.8725 26 -93.8725 27 -93.5583 28 -93.5583 29 -93.3770 30 -93.3770 31 -93.3770 32 -93.3770 33 -74.4520 34 -74.4520 35 -74.4520 36 -74.4520 37 -74.5331 38 -74.5331 39 -74.5331 40 -74.5331 41 -74.5917 42 -74.5917 43 -74.5917 44 -74.5917 45 -74.6791 46 -74.6791 47 -74.6791 48 -74.6791 49 -74.5948 50 -74.5948 51 -74.5948 52 -74.5948 53 -74.5846 54 -74.5846 55 -74.5846 56 -74.5846 57 -74.6122 58 -74.6121 59 -74.6122 60 -74.6121 61 -74.2223 62 -74.2223 63 -74.2223 64 -74.2223 65 -76.1401 66 -76.1401 67 -75.7683 68 -75.7683 69 -75.2990 70 -75.2990 71 -75.2990 72 -75.2990 73 -74.9673 74 -74.9673 75 -74.9673 76 -74.9673 77 -75.2133 78 -75.2133 79 -75.2133 80 -75.2133 81 -75.1577 82 -75.1577 83 -75.1577 84 -75.1577 85 -75.3467 86 -75.3467 87 -39.2350 88 -39.2350 89 -39.9589 90 -39.9589 91 -38.4304 92 -38.4304 93 -39.8966 94 -39.8966 95 -38.3835 96 -38.3834 97 -38.3835 98 -38.3834 99 -38.9008 100 -38.9008 101 -38.9008 102 -38.9008 103 -38.2483 104 -38.2485 105 -38.2483 106 -38.2485 107 -38.8363 108 -38.8363 109 -38.8363 110 -38.8363 111 -38.8317 112 -38.8319 113 -38.8317 114 -38.8319 115 -38.9312 116 -38.9313 117 -38.9312 118 -38.9313 119 -38.6590 120 -38.6589 121 -38.6590 122 -38.6589 123 -38.3841 124 -38.3843 125 -38.3841 126 -38.3843 127 -38.7874 128 -38.7874 129 -38.9128 130 -38.9128 E-fermi : -0.3746 XC(G=0): -8.4754 alpha+bet : -7.6146 Fermi energy: -0.3746282229 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1513 2.00000 2 -28.1513 2.00000 3 -27.8694 2.00000 4 -27.8690 2.00000 5 -27.8564 2.00000 6 -27.8559 2.00000 7 -27.8489 2.00000 8 -27.8489 2.00000 9 -23.4783 2.00000 10 -23.4685 2.00000 11 -23.4170 2.00000 12 -23.4136 2.00000 13 -23.2858 2.00000 14 -23.2788 2.00000 15 -23.2316 2.00000 16 -23.2256 2.00000 17 -20.8303 2.00000 18 -20.8225 2.00000 19 -20.5665 2.00000 20 -20.5530 2.00000 21 -19.9724 2.00000 22 -19.9660 2.00000 23 -19.9641 2.00000 24 -19.9476 2.00000 25 -19.8939 2.00000 26 -19.8934 2.00000 27 -19.8784 2.00000 28 -19.8756 2.00000 29 -19.8749 2.00000 30 -19.8673 2.00000 31 -19.7999 2.00000 32 -19.7936 2.00000 33 -19.7527 2.00000 34 -19.7483 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2.87811 6.21721 -0.029641 0.019404 -0.061612 15.14557 2.87811 3.25079 0.029641 0.019404 0.061612 24.95183 5.41946 3.23023 0.029641 -0.019404 0.061612 13.44802 5.41946 6.19665 -0.029641 -0.019404 -0.061612 19.97481 5.92001 1.49092 -0.035508 0.014145 -0.023587 18.42503 5.92001 7.93596 0.035508 0.014145 0.023587 8.61877 2.37756 7.95652 0.035508 -0.014145 0.023587 10.16856 2.37756 1.51148 -0.035508 -0.014145 -0.023587 19.41604 2.29752 6.27684 -0.039916 0.015553 0.012547 18.98381 2.29752 3.15005 0.039916 0.015553 -0.012547 9.17755 6.00006 3.17061 0.039916 -0.015553 -0.012547 9.60978 6.00006 6.29739 -0.039916 -0.015553 0.012547 3.56994 3.07643 3.24591 0.022865 -0.015391 0.022412 15.21739 3.07643 6.22209 -0.022865 -0.015391 -0.022412 25.02365 5.22115 6.20154 -0.022865 0.015391 -0.022412 13.37620 5.22115 3.22535 0.022865 0.015391 0.022412 12.03027 -0.00000 7.98047 -0.046048 0.000000 -0.034057 6.75706 -0.00000 1.48753 0.046048 0.000000 0.034057 1.65255 -0.00000 2.32004 0.063006 0.000000 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0.067120 -0.014403 -0.005387 19.69339 6.53898 2.19614 0.033060 0.018823 0.049288 18.70646 6.53898 7.23074 -0.033060 0.018823 -0.049288 8.90020 1.75859 7.25130 -0.033060 -0.018823 -0.049288 9.88713 1.75859 2.21670 0.033060 -0.018823 0.049288 20.26651 1.82943 6.13625 0.040692 -0.041439 -0.041416 18.13333 1.82943 3.29064 -0.040692 -0.041439 0.041416 8.32707 6.46814 3.31120 -0.040692 0.041439 0.041416 10.46026 6.46814 6.15680 0.040692 0.041439 -0.041416 18.90410 1.72817 6.89104 0.035953 -0.039463 0.029934 19.49575 1.72817 2.53584 -0.035953 -0.039463 -0.029934 9.68949 6.56940 2.55640 -0.035953 0.039463 -0.029934 9.09784 6.56940 6.91160 0.035953 0.039463 0.029934 3.68717 2.09920 3.15544 0.006413 -0.014339 0.008059 15.10016 2.09920 6.31256 -0.006413 -0.014339 -0.008059 24.90642 6.19838 6.29200 -0.006413 0.014339 -0.008059 13.49343 6.19838 3.13488 0.006413 0.014339 0.008059 22.34792 3.27162 2.70838 -0.008094 -0.005993 -0.008329 16.05193 3.27162 6.71850 0.008094 -0.005993 0.008329 6.24567 5.02595 6.73906 0.008094 0.005993 0.008329 12.54166 5.02595 2.72894 -0.008094 0.005993 -0.008329 12.95157 -0.00000 7.61557 0.056270 0.000000 -0.040358 5.83576 -0.00000 1.85243 -0.056270 0.000000 0.040358 12.08865 -0.00000 8.96104 -0.030093 0.000000 0.037449 6.69868 -0.00000 0.50696 0.030093 0.000000 -0.037449 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.0985159672 eV energy without entropy= -676.0985159672 energy(sigma->0) = -676.09851597 d Force = 0.6891246E-02[ 0.564E-02, 0.814E-02] d Energy = 0.7413067E-02-0.522E-03 d Force =-0.2040575E+01[-0.204E+01,-0.204E+01] d Ewald =-0.2496439E+01 0.456E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007413 1 .order -0.007460 -0.008454 -0.006466 (g-gl).g = 0.463E-01 g.g = 0.444E-01 gl.gl = 0.647E-01 g(Force) = 0.420E-01 g(Stress)= 0.241E-02 ortho =-0.186E-02 gamma = 0.71581 trial = 0.19641 opt step = 0.78563 (harmonic = 0.83520) maximal distance =0.01901908 next E = -676.109077 (d E = -0.01797) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9925535E-04 (-0.6201978E+00) number of electron 560.0000016 magnetization augmentation part 35.1178538 magnetization free energy = -0.676098649984E+03 energy without entropy= -0.676098649984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.8304726E-02 (-0.1362097E-01) number of electron 560.0000016 magnetization augmentation part 35.1052062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0446 1.0446 free energy = -0.676106954710E+03 energy without entropy= -0.676106954710E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1926421E-02 (-0.5163882E-03) number of electron 560.0000016 magnetization augmentation part 35.1068931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5092 1.0539 1.9645 free energy = -0.676105028289E+03 energy without entropy= -0.676105028289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4736 total energy-change (2. order) : 0.3728395E-03 (-0.2736933E-03) number of electron 560.0000016 magnetization augmentation part 35.1068931 magnetization free energy = -0.676104655450E+03 energy without entropy= -0.676104655450E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4276 2 -35.4276 3 -35.1399 4 -35.1399 5 -35.1314 6 -35.1314 7 -35.1314 8 -35.1314 9 -39.4668 10 -39.7446 11 -39.1665 12 -39.1665 13 -39.0316 14 -39.0316 15 -39.0316 16 -39.0316 17 -95.0629 18 -95.0629 19 -95.0629 20 -95.0629 21 -94.8784 22 -94.8784 23 -94.8784 24 -94.8784 25 -93.8896 26 -93.8896 27 -93.5718 28 -93.5718 29 -93.3786 30 -93.3786 31 -93.3786 32 -93.3786 33 -74.4584 34 -74.4584 35 -74.4584 36 -74.4584 37 -74.5419 38 -74.5419 39 -74.5419 40 -74.5419 41 -74.6101 42 -74.6101 43 -74.6101 44 -74.6101 45 -74.6769 46 -74.6769 47 -74.6769 48 -74.6769 49 -74.5858 50 -74.5858 51 -74.5858 52 -74.5858 53 -74.5656 54 -74.5656 55 -74.5656 56 -74.5656 57 -74.5981 58 -74.5981 59 -74.5981 60 -74.5981 61 -74.2110 62 -74.2110 63 -74.2110 64 -74.2110 65 -76.1536 66 -76.1536 67 -75.7495 68 -75.7495 69 -75.2917 70 -75.2917 71 -75.2917 72 -75.2917 73 -74.9683 74 -74.9683 75 -74.9683 76 -74.9683 77 -75.2214 78 -75.2214 79 -75.2214 80 -75.2214 81 -75.1444 82 -75.1444 83 -75.1444 84 -75.1444 85 -75.3614 86 -75.3614 87 -39.2170 88 -39.2170 89 -39.9731 90 -39.9731 91 -38.3915 92 -38.3915 93 -39.8683 94 -39.8683 95 -38.3875 96 -38.3874 97 -38.3875 98 -38.3874 99 -38.8869 100 -38.8869 101 -38.8869 102 -38.8869 103 -38.2342 104 -38.2344 105 -38.2342 106 -38.2344 107 -38.7963 108 -38.7964 109 -38.7963 110 -38.7964 111 -38.8082 112 -38.8084 113 -38.8082 114 -38.8084 115 -38.8925 116 -38.8926 117 -38.8925 118 -38.8926 119 -38.6250 120 -38.6249 121 -38.6250 122 -38.6249 123 -38.3499 124 -38.3501 125 -38.3499 126 -38.3501 127 -38.7830 128 -38.7830 129 -38.9098 130 -38.9098 E-fermi : -0.3752 XC(G=0): -8.4744 alpha+bet : -7.6124 Fermi energy: -0.3751669420 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1490 2.00000 2 -28.1490 2.00000 3 -27.8768 2.00000 4 -27.8764 2.00000 5 -27.8619 2.00000 6 -27.8615 2.00000 7 -27.8544 2.00000 8 -27.8544 2.00000 9 -23.4584 2.00000 10 -23.4485 2.00000 11 -23.3963 2.00000 12 -23.3927 2.00000 13 -23.3115 2.00000 14 -23.3047 2.00000 15 -23.2575 2.00000 16 -23.2517 2.00000 17 -20.8374 2.00000 18 -20.8298 2.00000 19 -20.5399 2.00000 20 -20.5265 2.00000 21 -19.9525 2.00000 22 -19.9519 2.00000 23 -19.9494 2.00000 24 -19.9300 2.00000 25 -19.8834 2.00000 26 -19.8780 2.00000 27 -19.8699 2.00000 28 -19.8698 2.00000 29 -19.8673 2.00000 30 -19.8517 2.00000 31 -19.7720 2.00000 32 -19.7666 2.00000 33 -19.7305 2.00000 34 -19.7272 2.00000 35 -19.7054 2.00000 36 -19.6924 2.00000 37 -19.5975 2.00000 38 -19.5815 2.00000 39 -19.3169 2.00000 40 -19.2729 2.00000 41 -19.2637 2.00000 42 -19.2620 2.00000 43 -19.2319 2.00000 44 -19.2297 2.00000 45 -19.2151 2.00000 46 -19.1993 2.00000 47 -19.1974 2.00000 48 -19.1423 2.00000 49 -19.1341 2.00000 50 -19.1284 2.00000 51 -19.1266 2.00000 52 -19.1039 2.00000 53 -19.1001 2.00000 54 -19.0727 2.00000 55 -19.0532 2.00000 56 -19.0288 2.00000 57 -19.0252 2.00000 58 -19.0235 2.00000 59 -18.9925 2.00000 60 -18.9778 2.00000 61 -18.9416 2.00000 62 -18.9279 2.00000 63 -13.4878 2.00000 64 -13.4870 2.00000 65 -13.1121 2.00000 66 -13.1082 2.00000 67 -13.0870 2.00000 68 -13.0849 2.00000 69 -12.9695 2.00000 70 -12.9689 2.00000 71 -11.6708 2.00000 72 -11.6705 2.00000 73 -11.6498 2.00000 74 -11.6474 2.00000 75 -11.6235 2.00000 76 -11.6234 2.00000 77 -11.4547 2.00000 78 -11.4531 2.00000 79 -11.4075 2.00000 80 -11.4071 2.00000 81 -11.4067 2.00000 82 -11.3974 2.00000 83 -11.3928 2.00000 84 -11.3842 2.00000 85 -11.3810 2.00000 86 -11.3792 2.00000 87 -11.3583 2.00000 88 -11.3579 2.00000 89 -11.3541 2.00000 90 -11.3464 2.00000 91 -11.3443 2.00000 92 -11.3335 2.00000 93 -11.3294 2.00000 94 -11.3242 2.00000 95 -9.6072 2.00000 96 -9.4095 2.00000 97 -9.3731 2.00000 98 -9.2719 2.00000 99 -9.1900 2.00000 100 -9.0024 2.00000 101 -8.9602 2.00000 102 -8.8487 2.00000 103 -8.5958 2.00000 104 -8.5758 2.00000 105 -8.4818 2.00000 106 -8.4514 2.00000 107 -7.9462 2.00000 108 -7.9006 2.00000 109 -7.8919 2.00000 110 -7.8780 2.00000 111 -7.7780 2.00000 112 -7.7578 2.00000 113 -7.7253 2.00000 114 -7.7106 2.00000 115 -7.6674 2.00000 116 -7.6529 2.00000 117 -7.6510 2.00000 118 -7.6462 2.00000 119 -7.6091 2.00000 120 -7.5463 2.00000 121 -7.5187 2.00000 122 -7.5162 2.00000 123 -7.4777 2.00000 124 -7.4228 2.00000 125 -7.2306 2.00000 126 -7.1245 2.00000 127 -7.0768 2.00000 128 -7.0641 2.00000 129 -6.8961 2.00000 130 -6.8869 2.00000 131 -6.7391 2.00000 132 -6.7379 2.00000 133 -6.7348 2.00000 134 -6.7082 2.00000 135 -6.6978 2.00000 136 -6.5780 2.00000 137 -6.5360 2.00000 138 -6.4833 2.00000 139 -6.4152 2.00000 140 -6.4075 2.00000 141 -6.3812 2.00000 142 -6.3600 2.00000 143 -6.2951 2.00000 144 -6.2883 2.00000 145 -6.1310 2.00000 146 -6.1093 2.00000 147 -5.9534 2.00000 148 -5.8945 2.00000 149 -5.7784 2.00000 150 -5.7620 2.00000 151 -5.6070 2.00000 152 -5.5251 2.00000 153 -5.4482 2.00000 154 -5.4315 2.00000 155 -5.1175 2.00000 156 -5.0514 2.00000 157 -5.0370 2.00000 158 -4.8451 2.00000 159 -4.8245 2.00000 160 -4.8208 2.00000 161 -4.7794 2.00000 162 -4.6171 2.00000 163 -4.5973 2.00000 164 -4.5771 2.00000 165 -4.5046 2.00000 166 -4.4429 2.00000 167 -4.3994 2.00000 168 -4.2805 2.00000 169 -4.1108 2.00000 170 -4.0374 2.00000 171 -3.7538 2.00000 172 -3.7529 2.00000 173 -3.6480 2.00000 174 -3.6457 2.00000 175 -3.6322 2.00000 176 -3.6249 2.00000 177 -3.6016 2.00000 178 -3.5450 2.00000 179 -3.5269 2.00000 180 -3.4867 2.00000 181 -3.4502 2.00000 182 -3.3960 2.00000 183 -3.3798 2.00000 184 -3.3541 2.00000 185 -3.3450 2.00000 186 -3.3393 2.00000 187 -3.2904 2.00000 188 -3.2682 2.00000 189 -3.2507 2.00000 190 -3.1990 2.00000 191 -3.1522 2.00000 192 -3.1520 2.00000 193 -3.1515 2.00000 194 -3.1486 2.00000 195 -3.0899 2.00000 196 -3.0391 2.00000 197 -3.0296 2.00000 198 -2.9919 2.00000 199 -2.9820 2.00000 200 -2.9648 2.00000 201 -2.9020 2.00000 202 -2.8161 2.00000 203 -2.7990 2.00000 204 -2.7940 2.00000 205 -2.7550 2.00000 206 -2.7322 2.00000 207 -2.7041 2.00000 208 -2.6628 2.00000 209 -2.6155 2.00000 210 -2.5918 2.00000 211 -2.5827 2.00000 212 -2.5365 2.00000 213 -2.5148 2.00000 214 -2.4826 2.00000 215 -2.4490 2.00000 216 -2.4340 2.00000 217 -2.4288 2.00000 218 -2.3422 2.00000 219 -2.2814 2.00000 220 -2.2546 2.00000 221 -2.2457 2.00000 222 -2.2261 2.00000 223 -2.2197 2.00000 224 -2.0433 2.00000 225 -1.9634 2.00000 226 -1.9501 2.00000 227 -1.9424 2.00000 228 -1.9143 2.00000 229 -1.8735 2.00000 230 -1.7969 2.00000 231 -1.7860 2.00000 232 -1.7630 2.00000 233 -1.7330 2.00000 234 -1.7075 2.00000 235 -1.6857 2.00000 236 -1.6653 2.00000 237 -1.6238 2.00000 238 -1.6020 2.00000 239 -1.5145 2.00000 240 -1.5072 2.00000 241 -1.4812 2.00000 242 -1.4563 2.00000 243 -1.4063 2.00000 244 -1.3731 2.00000 245 -1.3585 2.00000 246 -1.2905 2.00000 247 -1.2712 2.00000 248 -1.2664 2.00000 249 -1.2180 2.00000 250 -1.2069 2.00000 251 -1.2030 2.00000 252 -1.1678 2.00000 253 -1.1607 2.00000 254 -1.1420 2.00000 255 -1.1284 2.00000 256 -1.1108 2.00000 257 -1.0767 2.00000 258 -1.0532 2.00000 259 -1.0444 2.00000 260 -1.0398 2.00000 261 -1.0237 2.00000 262 -1.0191 2.00000 263 -1.0016 2.00000 264 -0.9927 2.00000 265 -0.9409 2.00000 266 -0.9244 2.00000 267 -0.9188 2.00000 268 -0.9117 2.00000 269 -0.8858 2.00000 270 -0.8782 2.00000 271 -0.8718 2.00000 272 -0.8688 2.00000 273 -0.8471 2.00000 274 -0.8295 2.00000 275 -0.7534 2.00000 276 -0.7175 2.00000 277 -0.7146 2.00000 278 -0.7101 2.00000 279 -0.6392 2.00000 280 -0.6217 2.00000 281 4.2244 0.00000 282 5.0850 0.00000 283 5.5140 0.00000 284 5.8703 0.00000 285 5.9376 0.00000 286 6.1641 0.00000 287 6.2305 0.00000 288 6.2499 0.00000 289 6.3445 0.00000 290 6.3549 0.00000 291 6.7528 0.00000 292 6.7889 0.00000 293 6.7937 0.00000 294 6.9283 0.00000 295 7.0164 0.00000 296 7.0284 0.00000 297 7.1681 0.00000 298 7.1844 0.00000 299 7.2991 0.00000 300 7.3209 0.00000 301 7.4173 0.00000 302 7.4345 0.00000 303 7.4493 0.00000 304 7.5216 0.00000 305 7.5424 0.00000 306 7.5819 0.00000 307 7.6367 0.00000 308 7.6503 0.00000 309 7.6579 0.00000 310 7.6923 0.00000 311 7.8050 0.00000 312 7.8074 0.00000 313 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.716 0.115 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.115 -2.137 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.769 -0.000 -0.000 -16.522 -0.000 -0.000 -0.000 -0.001 -0.000 -16.771 0.001 -0.000 -16.524 0.001 -0.002 -0.003 -0.000 0.001 -16.770 -0.000 0.001 -16.523 0.000 0.000 -16.522 -0.000 -0.000 -16.271 -0.000 -0.000 -0.000 -0.001 -0.000 -16.524 0.001 -0.000 -16.273 0.001 -0.002 -0.003 -0.000 0.001 -16.523 -0.000 0.001 -16.272 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 -0.003 -0.000 0.000 -0.002 -0.000 -0.000 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.000 -0.007 0.000 -0.006 -0.050 0.000 0.006 0.050 0.000 0.000 0.000 -0.000 0.000 -0.007 0.215 0.000 0.050 0.114 0.000 -0.046 -0.084 0.000 0.000 0.001 -0.001 0.000 0.000 0.000 3.297 0.000 0.000 -1.271 0.000 0.000 0.045 0.007 0.000 0.000 0.000 -0.006 0.050 0.000 3.230 -0.010 0.000 -1.230 0.016 0.000 0.000 0.030 -0.008 -0.013 -0.050 0.114 0.000 -0.010 3.273 0.000 0.016 -1.258 0.000 0.000 -0.035 -0.024 0.015 0.000 0.000 -1.271 0.000 0.000 1.255 0.000 0.000 -0.035 -0.007 0.000 0.000 0.000 0.006 -0.046 0.000 -1.230 0.016 0.000 1.239 -0.022 0.000 0.000 -0.025 0.011 0.011 0.050 -0.084 0.000 0.016 -1.258 0.000 -0.022 1.253 0.000 0.000 0.028 0.021 -0.009 0.000 0.000 0.045 0.000 0.000 -0.035 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.007 0.000 0.000 -0.007 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.001 0.000 0.030 -0.035 0.000 -0.025 0.028 0.000 0.000 0.006 0.002 -0.001 -0.000 -0.001 0.000 -0.008 -0.024 0.000 0.011 0.021 0.000 0.000 0.002 0.003 -0.001 0.000 0.000 0.000 -0.013 0.015 0.000 0.011 -0.009 0.000 0.000 -0.001 -0.001 0.006 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1115.71549 1115.71549 1115.71549 Ewald -5060.04769 -7633.96414 -7852.31902 0.00000 0.00000 266.22227 Hartree 5927.50886 4210.04971 4235.05515 -0.00005 0.00017 245.42331 E(xc) -2505.91089 -2511.09155 -2511.30612 0.00146 0.00018 0.51293 Local -9044.51109 -4966.46379 -4771.30842 0.01598 -0.00083 -527.04362 n-local -688.71766 -696.14305 -699.08423 -0.00615 0.00041 -1.07629 augment 153.51717 166.32171 165.27542 0.00237 -0.00032 1.77529 Kinetic 10102.44279 10314.12079 10318.14511 0.07004 0.00556 14.17083 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.0030052 -1.4548415 0.1733842 0.0000000 0.0000000 -0.0152905 in kB -0.0031111 -1.5061027 0.1794934 0.0000000 0.0000000 -0.0158293 external PRESSURE = -0.4432401 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 450.00 volume of cell : 1547.65 direct lattice vectors reciprocal lattice vectors 19.622221869 0.000000000 -0.052399661 0.050974518 -0.060304822 0.004452211 9.811110935 8.291210970 -0.026199831 0.000000000 0.120609644 0.000000000 -0.831054471 0.000000000 9.514957335 0.000280721 0.000000000 0.105122205 length of vectors 19.622291834 12.845340149 9.551181321 0.079087895 0.120609644 0.105122580 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.043293 0.000000 0.035316 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1046554497 eV energy without entropy= -676.1046554497 energy(sigma->0) = -676.10465545 d Force = 0.3760510E-02[-0.940E-02, 0.169E-01] d Energy = 0.6139482E-02-0.238E-02 d Force =-0.6178123E+01[-0.621E+01,-0.615E+01] d Ewald =-0.7536438E+01 0.136E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.1491002E-03 (-0.5435196E-01) number of electron 560.0000016 magnetization augmentation part 35.1089334 magnetization free energy = -0.676104879189E+03 energy without entropy= -0.676104879189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.7076800E-03 (-0.1177521E-02) number of electron 560.0000016 magnetization augmentation part 35.1125945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9844 0.9844 free energy = -0.676105586869E+03 energy without entropy= -0.676105586869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1917964E-03 (-0.3994544E-04) number of electron 560.0000016 magnetization augmentation part 35.1125945 magnetization free energy = -0.676105395073E+03 energy without entropy= -0.676105395073E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4267 2 -35.4267 3 -35.1386 4 -35.1386 5 -35.1297 6 -35.1297 7 -35.1297 8 -35.1297 9 -39.4675 10 -39.7388 11 -39.1666 12 -39.1666 13 -39.0308 14 -39.0308 15 -39.0308 16 -39.0308 17 -95.0579 18 -95.0579 19 -95.0579 20 -95.0579 21 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0.002676 -0.047527 0.013670 22.35380 3.26708 2.70010 0.043700 -0.011453 0.017788 16.05558 3.26708 6.71501 -0.043700 -0.011453 -0.017788 6.24591 5.02602 6.73954 -0.043700 0.011453 -0.017788 12.54412 5.02602 2.72463 0.043700 0.011453 0.017788 12.95390 -0.00000 7.61338 0.004994 -0.000000 -0.030432 5.83613 -0.00000 1.85079 -0.004994 -0.000000 0.030432 12.08894 -0.00000 8.95877 -0.039365 -0.000000 -0.015497 6.70109 -0.00000 0.50540 0.039365 -0.000000 0.015497 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1053950726 eV energy without entropy= -676.1053950726 energy(sigma->0) = -676.10539507 d Force = 0.1413113E-02[ 0.379E-04, 0.279E-02] d Energy = 0.7396229E-03 0.673E-03 d Force = 0.1830695E+01[ 0.183E+01, 0.183E+01] d Ewald = 0.2237030E+01-0.406E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7767163E-02 (-0.1629872E+00) number of electron 560.0000014 magnetization augmentation part 35.1152756 magnetization free energy = -0.676113354032E+03 energy without entropy= -0.676113354032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2363256E-02 (-0.3434198E-02) number of electron 560.0000014 magnetization augmentation part 35.1135718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9699 0.9699 free energy = -0.676115717287E+03 energy without entropy= -0.676115717287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.4353655E-03 (-0.9075278E-04) number of electron 560.0000014 magnetization augmentation part 35.1135718 magnetization free energy = -0.676115281922E+03 energy without entropy= -0.676115281922E+03 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----------------------------------------------------------------------------------- 13.26555 -0.00000 3.97588 -0.004637 0.000000 0.000719 5.52675 -0.00000 5.48614 0.004637 0.000000 -0.000719 2.99977 -0.00000 8.88917 -0.012409 0.000000 -0.000513 15.79253 -0.00000 0.57285 0.012409 0.000000 0.000513 22.69716 5.07543 8.03261 0.012604 0.000966 -0.006042 15.71908 5.07543 1.37596 -0.012604 0.000966 0.006042 5.90711 3.21427 1.40268 -0.012604 -0.000966 0.006042 12.88519 3.21427 8.05933 0.012604 -0.000966 -0.006042 9.39615 -0.00000 4.73101 -0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.49017 4.14485 4.74437 -0.000000 0.000000 0.000000 14.30214 4.14485 4.71764 -0.000000 0.000000 0.000000 19.40526 4.13368 2.30959 -0.003434 -0.035035 -0.013221 19.01098 4.13368 7.09897 0.003434 -0.035035 0.013221 9.19901 4.15602 7.12570 0.003434 0.035035 0.013221 9.59329 4.15602 2.33632 -0.003434 0.035035 -0.013221 21.11007 5.52731 4.87259 0.073630 0.015482 0.000907 17.30618 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-0.025902 18.14467 1.82658 3.28684 0.039154 0.008672 0.025902 8.33270 6.46312 3.31357 0.039154 -0.008672 0.025902 10.45960 6.46312 6.14845 -0.039154 -0.008672 -0.025902 18.91740 1.71410 6.89278 0.061650 0.013006 -0.006821 19.49885 1.71410 2.51578 -0.061650 0.013006 0.006821 9.68688 6.57560 2.54251 -0.061650 -0.013006 0.006821 9.10543 6.57560 6.91951 0.061650 -0.013006 -0.006821 3.68981 2.09375 3.15824 0.003564 0.025304 0.009020 15.10249 2.09375 6.30378 -0.003564 0.025304 -0.009020 24.91446 6.19595 6.27705 -0.003564 -0.025304 -0.009020 13.50178 6.19595 3.13151 0.003564 -0.025304 0.009020 22.35851 3.26393 2.69572 0.043225 -0.010108 0.017627 16.05773 3.26393 6.71284 -0.043225 -0.010108 -0.017627 6.24576 5.02577 6.73957 -0.043225 0.010108 -0.017627 12.54654 5.02577 2.72245 0.043225 0.010108 0.017627 12.95584 -0.00000 7.61176 -0.022719 0.000000 -0.017196 5.83646 -0.00000 1.85026 0.022719 0.000000 0.017196 12.08907 -0.00000 8.95725 -0.037282 0.000000 -0.026658 6.70323 -0.00000 0.50477 0.037282 0.000000 0.026658 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1152819218 eV energy without entropy= -676.1152819218 energy(sigma->0) = -676.11528192 d Force = 0.9534900E-02[ 0.807E-02, 0.110E-01] d Energy = 0.9886849E-02-0.352E-03 d Force =-0.2161783E+01[-0.215E+01,-0.217E+01] d Ewald =-0.2036391E+01-0.125E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009887 1 .order -0.010059 -0.011283 -0.008835 (g-gl).g = 0.410E-01 g.g = 0.415E-01 gl.gl = 0.444E-01 g(Force) = 0.411E-01 g(Stress)= 0.345E-03 ortho = 0.567E-03 gamma = 0.92430 trial = 0.26878 opt step = 1.07512 (harmonic = 1.23898) maximal distance =0.02720184 next E = -676.131400 (d E = -0.02601) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5963520E-02 (-0.1443125E+01) number of electron 559.9999994 magnetization augmentation part 35.1262176 magnetization free energy = -0.676109753767E+03 energy without entropy= -0.676109753767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1877104E-01 (-0.2895250E-01) number of electron 559.9999994 magnetization augmentation part 35.1211304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0181 1.0181 free energy = -0.676128524807E+03 energy without entropy= -0.676128524807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3690179E-02 (-0.9345111E-03) number of electron 559.9999994 magnetization augmentation part 35.1205590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4563 1.0367 1.8758 free energy = -0.676124834628E+03 energy without entropy= -0.676124834628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1010475E-02 (-0.5282304E-03) number of electron 559.9999994 magnetization augmentation part 35.1218540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 2.2490 0.9449 0.9449 free energy = -0.676123824153E+03 energy without entropy= -0.676123824153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.2276953E-04 (-0.6827391E-04) number of electron 559.9999994 magnetization augmentation part 35.1218540 magnetization free energy = -0.676123801384E+03 energy without entropy= -0.676123801384E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4512 2 -35.4512 3 -35.1603 4 -35.1603 5 -35.1331 6 -35.1331 7 -35.1331 8 -35.1331 9 -39.4594 10 -39.7863 11 -39.1726 12 -39.1726 13 -39.0046 14 -39.0046 15 -39.0046 16 -39.0046 17 -95.0526 18 -95.0526 19 -95.0526 20 -95.0526 21 -94.8839 22 -94.8839 23 -94.8839 24 -94.8839 25 -93.9017 26 -93.9017 27 -93.5798 28 -93.5798 29 -93.3994 30 -93.3994 31 -93.3994 32 -93.3994 33 -74.4357 34 -74.4357 35 -74.4357 36 -74.4357 37 -74.5022 38 -74.5022 39 -74.5022 40 -74.5022 41 -74.5508 42 -74.5508 43 -74.5508 44 -74.5508 45 -74.6918 46 -74.6918 47 -74.6918 48 -74.6918 49 -74.5990 50 -74.5991 51 -74.5990 52 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-.234E-11 0.371E-11 -.616E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27632 -0.00000 3.97137 -0.014947 -0.000000 -0.003151 5.52281 -0.00000 5.48419 0.014947 -0.000000 0.003151 2.99567 -0.00000 8.89111 -0.016783 -0.000000 0.003023 15.80345 -0.00000 0.56445 0.016783 -0.000000 -0.003023 22.70901 5.07204 8.02265 0.001329 -0.005895 -0.010035 15.72785 5.07204 1.36624 -0.001329 -0.005895 0.010035 5.90898 3.20747 1.39958 -0.001329 0.005895 0.010035 12.89014 3.20747 8.05598 0.001329 0.005895 -0.010035 9.39956 -0.00000 4.72778 0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.49013 4.13975 4.74445 0.000000 -0.000000 0.000000 14.30899 4.13975 4.71111 0.000000 -0.000000 0.000000 19.41856 4.12578 2.29987 0.006389 0.000972 -0.004215 19.01830 4.12578 7.08902 -0.006389 0.000972 0.004215 9.19943 4.15372 7.12236 -0.006389 -0.000972 0.004215 9.59969 4.15372 2.33320 0.006389 -0.000972 -0.004215 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12.08947 -0.00000 8.95266 -0.030253 -0.000000 -0.068254 6.70965 -0.00000 0.50290 0.030253 -0.000000 0.068254 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1238013838 eV energy without entropy= -676.1238013838 energy(sigma->0) = -676.12380138 d Force = 0.9709505E-02[-0.480E-02, 0.242E-01] d Energy = 0.8519462E-02 0.119E-02 d Force =-0.6370001E+01[-0.627E+01,-0.647E+01] d Ewald =-0.5979208E+01-0.391E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1319737E-03 (-0.7078323E-01) number of electron 559.9999999 magnetization augmentation part 35.1186501 magnetization free energy = -0.676123956127E+03 energy without entropy= -0.676123956127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8524145E-03 (-0.1425043E-02) number of electron 559.9999999 magnetization augmentation part 35.1199297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9451 0.9451 free energy = -0.676124808541E+03 energy without entropy= -0.676124808541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.1919781E-03 (-0.5065600E-04) number of electron 559.9999999 magnetization augmentation part 35.1199297 magnetization free energy = -0.676124616563E+03 energy without entropy= -0.676124616563E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4511 2 -35.4511 3 -35.1610 4 -35.1610 5 -35.1329 6 -35.1329 7 -35.1329 8 -35.1329 9 -39.4570 10 -39.7816 11 -39.1726 12 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0.032329 2.10186 -0.00000 5.88583 -0.003409 -0.000000 -0.019606 16.69575 -0.00000 3.57116 0.003409 -0.000000 0.019606 23.00831 6.50668 1.23534 0.016177 0.010857 -0.022899 15.42399 6.50668 8.15791 -0.016177 0.010857 0.022899 5.60665 1.77508 8.18978 -0.016177 -0.010857 0.022899 13.19097 1.77508 1.26721 0.016177 -0.010857 -0.022899 20.28417 3.78618 8.66581 -0.015086 0.046068 -0.042420 18.14812 3.78618 0.72744 0.015086 0.046068 0.042420 8.33078 4.49558 0.75931 0.015086 -0.046068 0.042420 10.46683 4.49558 8.69768 -0.015086 -0.046068 -0.042420 20.68707 4.50347 3.89767 0.042126 0.020365 0.042000 17.74522 4.50347 5.49557 -0.042126 0.020365 -0.042000 7.92788 3.77829 5.52745 -0.042126 -0.020365 -0.042000 10.86973 3.77829 3.92954 0.042126 -0.020365 0.042000 20.57152 5.22502 6.21726 0.068406 0.026874 -0.097703 17.86078 5.22502 3.17599 -0.068406 0.026874 0.097703 8.04344 3.05674 3.20786 -0.068406 -0.026874 0.097703 10.75418 3.05674 6.24913 0.068406 -0.026874 -0.097703 20.69380 6.89026 4.43367 0.053182 -0.082714 0.010077 17.73849 6.89026 4.95957 -0.053182 -0.082714 -0.010077 7.92115 1.39150 4.99144 -0.053182 0.082714 -0.010077 10.87646 1.39150 4.46555 0.053182 0.082714 0.010077 20.23624 1.40285 9.18109 -0.062250 -0.112603 -0.031988 18.19606 1.40285 0.21215 0.062250 -0.112603 0.031988 8.37872 6.87891 0.24402 0.062250 0.112603 0.031988 10.41890 6.87891 9.21296 -0.062250 0.112603 -0.031988 21.04971 3.05456 1.45896 -0.025016 0.031451 0.081155 17.38259 3.05456 7.93428 0.025016 0.031451 -0.081155 7.56524 5.22720 7.96615 0.025016 -0.031451 -0.081155 11.23237 5.22720 1.49084 -0.025016 -0.031451 0.081155 22.61286 5.54755 4.95405 -0.042423 0.015415 -0.012177 15.81943 5.54755 4.43919 0.042423 0.015415 0.012177 6.00209 2.73421 4.47106 0.042423 -0.015415 0.012177 12.79552 2.73421 4.98593 -0.042423 -0.015415 -0.012177 3.41727 2.70555 0.17887 0.062538 0.010759 -0.021219 15.38035 2.70555 9.27812 -0.062538 0.010759 0.021219 25.19769 5.57621 9.24625 -0.062538 -0.010759 0.021219 13.23461 5.57621 0.14699 0.062538 -0.010759 -0.021219 0.67342 -0.00000 2.21447 0.076726 -0.000000 -0.018850 18.12419 -0.00000 7.24252 -0.076726 -0.000000 0.018850 9.68631 -0.00000 6.85731 0.041104 -0.000000 -0.095564 9.11130 -0.00000 2.59968 -0.041104 -0.000000 0.095564 3.63726 2.87363 6.21558 0.139569 0.059528 0.084905 15.16035 2.87363 3.24141 -0.139569 0.059528 -0.084905 24.97769 5.40813 3.20953 -0.139569 -0.059528 -0.084905 13.45460 5.40813 6.18371 0.139569 -0.059528 0.084905 19.99798 5.91141 1.48424 0.171753 0.063191 -0.081253 18.43432 5.91141 7.90900 -0.171753 0.063191 0.081253 8.61698 2.37035 7.94087 -0.171753 -0.063191 0.081253 10.18064 2.37035 1.51612 0.171753 -0.063191 -0.081253 19.42406 2.28536 6.27718 0.102675 -0.084780 -0.057148 19.00824 2.28536 3.11607 -0.102675 -0.084780 0.057148 9.19090 5.99640 3.14794 -0.102675 0.084780 0.057148 9.60672 5.99640 6.30905 0.102675 0.084780 -0.057148 3.57145 3.06614 3.24722 -0.048929 0.032616 -0.013137 15.22616 3.06614 6.20977 0.048929 0.032616 0.013137 25.04350 5.21562 6.17790 0.048929 -0.032616 0.013137 13.38879 5.21562 3.21534 -0.048929 -0.032616 -0.013137 12.03372 -0.00000 7.97074 0.146674 -0.000000 0.033613 6.76390 -0.00000 1.48625 -0.146674 -0.000000 -0.033613 1.66172 -0.00000 2.31541 0.057053 -0.000000 -0.057692 17.13589 -0.00000 7.14158 -0.057053 -0.000000 0.057692 0.33876 -0.00000 3.13262 0.044184 -0.000000 0.075667 18.45885 -0.00000 6.32437 -0.044184 -0.000000 -0.075667 10.62093 -0.00000 7.25222 -0.001379 -0.000000 0.003750 8.17669 -0.00000 2.20477 0.001379 -0.000000 -0.003750 9.08159 -0.00000 7.61999 0.030832 -0.000000 0.048718 9.71602 -0.00000 1.83700 -0.030832 -0.000000 -0.048718 4.29419 2.52670 6.89850 -0.092289 0.027770 -0.090748 14.50343 2.52670 2.55849 0.092289 0.027770 0.090748 24.32077 5.75506 2.52662 0.092289 -0.027770 0.090748 14.11153 5.75506 6.86663 -0.092289 -0.027770 -0.090748 3.07464 2.10232 5.97810 -0.044186 -0.070329 -0.007268 15.72297 2.10232 3.47889 0.044186 -0.070329 0.007268 25.54031 6.17944 3.44701 0.044186 0.070329 0.007268 12.89198 6.17944 5.94623 -0.044186 0.070329 -0.007268 20.97761 6.04859 1.35058 -0.133765 -0.037787 0.035767 17.45469 6.04859 8.04266 0.133765 -0.037787 -0.035767 7.63735 2.23317 8.07453 0.133765 0.037787 -0.035767 11.16027 2.23317 1.38245 -0.133765 0.037787 0.035767 19.73060 6.53023 2.19491 0.024074 0.008876 0.051583 18.70169 6.53023 7.19833 -0.024074 0.008876 -0.051583 8.88435 1.75153 7.23021 -0.024074 -0.008876 -0.051583 9.91326 1.75153 2.22678 0.024074 -0.008876 0.051583 20.27626 1.82395 6.10882 -0.066567 0.026032 -0.016409 18.15603 1.82395 3.28443 0.066567 0.026032 0.016409 8.33869 6.45781 3.31630 0.066567 -0.026032 0.016409 10.45892 6.45781 6.14069 -0.066567 -0.026032 -0.016409 18.93135 1.70202 6.89419 0.030542 -0.013560 0.029624 19.50095 1.70202 2.49905 -0.030542 -0.013560 -0.029624 9.68361 6.57974 2.53093 -0.030542 0.013560 -0.029624 9.11401 6.57974 6.92606 0.030542 0.013560 0.029624 3.69240 2.08963 3.16095 0.007755 -0.037805 -0.000755 15.10522 2.08963 6.29604 -0.007755 -0.037805 0.000755 24.92256 6.19213 6.26416 -0.007755 0.037805 0.000755 13.50974 6.19213 3.12908 0.007755 0.037805 -0.000755 22.36953 3.25657 2.68548 0.043265 -0.008215 0.017605 16.06276 3.25657 6.70776 -0.043265 -0.008215 -0.017605 6.24542 5.02519 6.73964 -0.043265 0.008215 -0.017605 12.55219 5.02519 2.71735 0.043265 0.008215 0.017605 12.96036 -0.00000 7.60795 -0.093874 -0.000000 0.016441 5.83725 -0.00000 1.84904 0.093874 -0.000000 -0.016441 12.08938 -0.00000 8.95367 -0.032070 -0.000000 -0.060900 6.70823 -0.00000 0.50332 0.032070 -0.000000 0.060900 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1246165634 eV energy without entropy= -676.1246165634 energy(sigma->0) = -676.12461656 d Force = 0.3393020E-03[-0.378E-03, 0.106E-02] d Energy = 0.8151796E-03-0.476E-03 d Force = 0.1385235E+01[ 0.139E+01, 0.138E+01] d Ewald = 0.1301343E+01 0.839E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5430841E-02 (-0.1327677E+00) number of electron 559.9999990 magnetization augmentation part 35.1240058 magnetization free energy = -0.676130239382E+03 energy without entropy= -0.676130239382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.2330430E-02 (-0.2991892E-02) number of electron 559.9999990 magnetization augmentation part 35.1225805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9747 0.9747 free energy = -0.676132569812E+03 energy without entropy= -0.676132569812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2462716E-03 (-0.6061396E-04) number of electron 559.9999990 magnetization augmentation part 35.1225805 magnetization free energy = -0.676132323540E+03 energy without entropy= -0.676132323540E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4515 2 -35.4515 3 -35.1613 4 -35.1613 5 -35.1342 6 -35.1342 7 -35.1342 8 -35.1342 9 -39.4564 10 -39.7795 11 -39.1715 12 -39.1715 13 -39.0073 14 -39.0073 15 -39.0073 16 -39.0073 17 -95.0502 18 -95.0503 19 -95.0502 20 -95.0503 21 -94.8870 22 -94.8870 23 -94.8870 24 -94.8870 25 -93.9045 26 -93.9045 27 -93.5823 28 -93.5823 29 -93.3921 30 -93.3921 31 -93.3921 32 -93.3921 33 -74.4429 34 -74.4429 35 -74.4429 36 -74.4429 37 -74.5009 38 -74.5009 39 -74.5009 40 -74.5009 41 -74.5643 42 -74.5643 43 -74.5643 44 -74.5643 45 -74.6832 46 -74.6832 47 -74.6832 48 -74.6832 49 -74.5878 50 -74.5879 51 -74.5878 52 -74.5879 53 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alpha+bet : -7.6118 Fermi energy: -0.3718496606 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1721 2.00000 2 -28.1721 2.00000 3 -27.8972 2.00000 4 -27.8970 2.00000 5 -27.8643 2.00000 6 -27.8641 2.00000 7 -27.8568 2.00000 8 -27.8568 2.00000 9 -23.4525 2.00000 10 -23.4424 2.00000 11 -23.3910 2.00000 12 -23.3873 2.00000 13 -23.3012 2.00000 14 -23.2942 2.00000 15 -23.2465 2.00000 16 -23.2406 2.00000 17 -20.8722 2.00000 18 -20.8650 2.00000 19 -20.5509 2.00000 20 -20.5376 2.00000 21 -19.9787 2.00000 22 -19.9613 2.00000 23 -19.9580 2.00000 24 -19.9501 2.00000 25 -19.8975 2.00000 26 -19.8909 2.00000 27 -19.8690 2.00000 28 -19.8665 2.00000 29 -19.8643 2.00000 30 -19.8623 2.00000 31 -19.7911 2.00000 32 -19.7871 2.00000 33 -19.7434 2.00000 34 -19.7381 2.00000 35 -19.6810 2.00000 36 -19.6701 2.00000 37 -19.5775 2.00000 38 -19.5609 2.00000 39 -19.3132 2.00000 40 -19.2674 2.00000 41 -19.2436 2.00000 42 -19.2315 2.00000 43 -19.2067 2.00000 44 -19.1996 2.00000 45 -19.1929 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0.062974 20.00149 5.91107 1.48284 0.105927 0.062375 -0.062380 18.43331 5.91107 7.90495 -0.105927 0.062375 0.062380 8.61487 2.36841 7.93868 -0.105927 -0.062375 0.062380 10.18305 2.36841 1.51657 0.105927 -0.062375 -0.062380 19.42469 2.28235 6.27718 0.046318 -0.055794 -0.048961 19.01011 2.28235 3.11061 -0.046318 -0.055794 0.048961 9.19167 5.99714 3.14434 -0.046318 0.055794 0.048961 9.60625 5.99714 6.31091 0.046318 0.055794 -0.048961 3.57096 3.06449 3.24730 -0.019272 0.019063 0.005265 15.22696 3.06449 6.20795 0.019272 0.019063 -0.005265 25.04540 5.21499 6.17423 0.019272 -0.019063 -0.005265 13.38940 5.21499 3.21357 -0.019272 -0.019063 0.005265 12.03458 -0.00000 7.96946 0.100915 -0.000000 0.020474 6.76334 -0.00000 1.48579 -0.100915 -0.000000 -0.020474 1.66365 -0.00000 2.31393 0.079979 -0.000000 -0.053600 17.13428 -0.00000 7.14131 -0.079979 -0.000000 0.053600 0.34453 -0.00000 3.13661 0.051799 -0.000000 0.058059 18.45339 -0.00000 6.31864 -0.051799 -0.000000 -0.058059 10.62123 -0.00000 7.25103 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1.75048 2.22901 0.030506 -0.000042 0.041214 20.27567 1.82332 6.10400 -0.016694 -0.001487 -0.024006 18.15913 1.82332 3.28379 0.016694 -0.001487 0.024006 8.34069 6.45617 3.31752 0.016694 0.001487 0.024006 10.45723 6.45617 6.13773 -0.016694 0.001487 -0.024006 18.93511 1.69751 6.89511 0.030761 -0.013280 0.029732 19.49969 1.69751 2.49269 -0.030761 -0.013280 -0.029732 9.68125 6.58198 2.52642 -0.030761 0.013280 -0.029732 9.11667 6.58198 6.92883 0.030761 0.013280 0.029732 3.69311 2.08797 3.16200 0.004644 -0.030675 -0.003055 15.10481 2.08797 6.29325 -0.004644 -0.030675 0.003055 24.92325 6.19152 6.25952 -0.004644 0.030675 0.003055 13.51155 6.19152 3.12827 0.004644 0.030675 -0.003055 22.37192 3.25402 2.68194 0.016462 -0.001016 0.002419 16.06287 3.25402 6.70585 -0.016462 -0.001016 -0.002419 6.24444 5.02546 6.73958 -0.016462 0.001016 -0.002419 12.55349 5.02546 2.71567 0.016462 0.001016 0.002419 12.96020 -0.00000 7.60675 -0.057955 -0.000000 0.010653 5.83772 -0.00000 1.84850 0.057955 -0.000000 -0.010653 12.08820 -0.00000 8.95197 -0.021739 -0.000000 -0.038595 6.70973 -0.00000 0.50328 0.021739 -0.000000 0.038595 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1323235404 eV energy without entropy= -676.1323235404 energy(sigma->0) = -676.13232354 d Force = 0.8159794E-02[ 0.678E-02, 0.954E-02] d Energy = 0.7706977E-02 0.453E-03 d Force =-0.1659242E+01[-0.165E+01,-0.166E+01] d Ewald =-0.1718629E+01 0.594E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007707 1 .order -0.007810 -0.008893 -0.006726 (g-gl).g = 0.629E-01 g.g = 0.597E-01 gl.gl = 0.415E-01 g(Force) = 0.579E-01 g(Stress)= 0.183E-02 ortho =-0.183E-02 gamma = 1.51637 trial = 0.15611 opt step = 0.62445 (harmonic = 0.64065) maximal distance =0.02528892 next E = -676.142865 (d E = -0.01825) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9478531E-02 (-0.1173076E+01) number of electron 559.9999968 magnetization augmentation part 35.1384184 magnetization free energy = -0.676123091281E+03 energy without entropy= -0.676123091281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1828455E-01 (-0.2496100E-01) number of electron 559.9999968 magnetization augmentation part 35.1343412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0354 1.0354 free energy = -0.676141375832E+03 energy without entropy= -0.676141375832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2015795E-02 (-0.6758814E-03) number of electron 559.9999968 magnetization augmentation part 35.1343709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4575 1.0596 1.8553 free energy = -0.676139360037E+03 energy without entropy= -0.676139360037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.4185223E-03 (-0.3806668E-03) number of electron 559.9999968 magnetization augmentation part 35.1343709 magnetization free energy = -0.676138941514E+03 energy without entropy= -0.676138941514E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4544 2 -35.4544 3 -35.1667 4 -35.1667 5 -35.1403 6 -35.1403 7 -35.1403 8 -35.1403 9 -39.4447 10 -39.7746 11 -39.1650 12 -39.1650 13 -39.0151 14 -39.0151 15 -39.0151 16 -39.0151 17 -95.0381 18 -95.0382 19 -95.0381 20 -95.0382 21 -94.9019 22 -94.9019 23 -94.9019 24 -94.9019 25 -93.9091 26 -93.9091 27 -93.5887 28 -93.5887 29 -93.3810 30 -93.3810 31 -93.3810 32 -93.3810 33 -74.4433 34 -74.4433 35 -74.4433 36 -74.4433 37 -74.4909 38 -74.4909 39 -74.4909 40 -74.4909 41 -74.5656 42 -74.5656 43 -74.5656 44 -74.5656 45 -74.6769 46 -74.6769 47 -74.6769 48 -74.6769 49 -74.5829 50 -74.5829 51 -74.5829 52 -74.5829 53 -74.5689 54 -74.5689 55 -74.5689 56 -74.5689 57 -74.6291 58 -74.6290 59 -74.6291 60 -74.6290 61 -74.2438 62 -74.2439 63 -74.2438 64 -74.2439 65 -76.1663 66 -76.1663 67 -75.7194 68 -75.7194 69 -75.2965 70 -75.2965 71 -75.2965 72 -75.2965 73 -74.9461 74 -74.9461 75 -74.9461 76 -74.9461 77 -75.2465 78 -75.2465 79 -75.2465 80 -75.2465 81 -75.1509 82 -75.1508 83 -75.1509 84 -75.1508 85 -75.3644 86 -75.3644 87 -39.2810 88 -39.2810 89 -39.9714 90 -39.9714 91 -38.4463 92 -38.4463 93 -39.8682 94 -39.8682 95 -38.3670 96 -38.3670 97 -38.3670 98 -38.3670 99 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-2.1981 2.00000 224 -2.0122 2.00000 225 -1.9725 2.00000 226 -1.9530 2.00000 227 -1.9468 2.00000 228 -1.9173 2.00000 229 -1.8876 2.00000 230 -1.8046 2.00000 231 -1.8030 2.00000 232 -1.7757 2.00000 233 -1.7446 2.00000 234 -1.7031 2.00000 235 -1.7011 2.00000 236 -1.6842 2.00000 237 -1.6302 2.00000 238 -1.6123 2.00000 239 -1.5146 2.00000 240 -1.5047 2.00000 241 -1.4955 2.00000 242 -1.4710 2.00000 243 -1.4155 2.00000 244 -1.3837 2.00000 245 -1.3621 2.00000 246 -1.2922 2.00000 247 -1.2827 2.00000 248 -1.2762 2.00000 249 -1.2126 2.00000 250 -1.2114 2.00000 251 -1.2012 2.00000 252 -1.1701 2.00000 253 -1.1496 2.00000 254 -1.1354 2.00000 255 -1.1338 2.00000 256 -1.1084 2.00000 257 -1.0759 2.00000 258 -1.0488 2.00000 259 -1.0386 2.00000 260 -1.0347 2.00000 261 -1.0287 2.00000 262 -1.0010 2.00000 263 -0.9898 2.00000 264 -0.9878 2.00000 265 -0.9373 2.00000 266 -0.9338 2.00000 267 -0.9213 2.00000 268 -0.9148 2.00000 269 -0.8733 2.00000 270 -0.8695 2.00000 271 -0.8654 2.00000 272 -0.8599 2.00000 273 -0.8365 2.00000 274 -0.8096 2.00000 275 -0.7622 2.00000 276 -0.7253 2.00000 277 -0.7248 2.00000 278 -0.7150 2.00000 279 -0.6425 2.00000 280 -0.6235 2.00000 281 4.2303 0.00000 282 5.1038 0.00000 283 5.5117 0.00000 284 5.8848 0.00000 285 5.9456 0.00000 286 6.1682 0.00000 287 6.2536 0.00000 288 6.2850 0.00000 289 6.3448 0.00000 290 6.3596 0.00000 291 6.7473 0.00000 292 6.7867 0.00000 293 6.7912 0.00000 294 6.9368 0.00000 295 7.0275 0.00000 296 7.0278 0.00000 297 7.1737 0.00000 298 7.1830 0.00000 299 7.3131 0.00000 300 7.3241 0.00000 301 7.4244 0.00000 302 7.4316 0.00000 303 7.4467 0.00000 304 7.5319 0.00000 305 7.5482 0.00000 306 7.5619 0.00000 307 7.6291 0.00000 308 7.6370 0.00000 309 7.6415 0.00000 310 7.7279 0.00000 311 7.7902 0.00000 312 7.8010 0.00000 313 7.8280 0.00000 314 7.8409 0.00000 315 7.9181 0.00000 316 7.9680 0.00000 317 7.9867 0.00000 318 7.9891 0.00000 319 8.0027 0.00000 320 8.0118 0.00000 321 8.0285 0.00000 322 8.0336 0.00000 323 8.1323 0.00000 324 8.1476 0.00000 325 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-0.020614 12.88865 6.17136 5.94220 0.043396 -0.048882 0.020614 20.98511 6.04491 1.33512 0.066363 -0.014573 0.019651 17.45719 6.04491 8.03632 -0.066363 -0.014573 -0.019651 7.63546 2.22775 8.07561 -0.066363 0.014573 -0.019651 11.16339 2.22775 1.37442 0.066363 0.014573 0.019651 19.75164 6.52532 2.19639 0.048249 -0.027970 0.009082 18.69066 6.52532 7.17505 -0.048249 -0.027970 -0.009082 8.86893 1.74733 7.21434 -0.048249 0.027970 -0.009082 9.92991 1.74733 2.23569 0.048249 0.027970 0.009082 20.27388 1.82141 6.08955 0.122679 -0.075614 -0.049627 18.16842 1.82141 3.28189 -0.122679 -0.075614 0.049627 8.34669 6.45124 3.32118 -0.122679 0.075614 0.049627 10.45215 6.45124 6.12885 0.122679 0.075614 -0.049627 18.94639 1.68398 6.89785 0.028102 -0.016137 0.033760 19.49592 1.68398 2.47359 -0.028102 -0.016137 -0.033760 9.67419 6.58867 2.51289 -0.028102 0.016137 -0.033760 9.12466 6.58867 6.93714 0.028102 0.016137 0.033760 3.69524 2.08299 3.16514 -0.002894 -0.019519 -0.008954 15.10360 2.08299 6.28488 0.002894 -0.019519 0.008954 24.92533 6.18966 6.24559 0.002894 0.019519 0.008954 13.51697 6.18966 3.12585 -0.002894 0.019519 -0.008954 22.37910 3.24636 2.67133 -0.063879 0.020385 -0.042700 16.06321 3.24636 6.70011 0.063879 0.020385 0.042700 6.24148 5.02629 6.73941 0.063879 -0.020385 0.042700 12.55737 5.02629 2.71062 -0.063879 -0.020385 -0.042700 12.95972 -0.00000 7.60314 0.051046 0.000000 -0.007588 5.83913 -0.00000 1.84689 -0.051046 0.000000 0.007588 12.08463 -0.00000 8.94684 0.009809 0.000000 0.023225 6.71422 -0.00000 0.50318 -0.009809 0.000000 -0.023225 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1389415145 eV energy without entropy= -676.1389415145 energy(sigma->0) = -676.13894151 d Force = 0.5133696E-02[-0.101E-01, 0.203E-01] d Energy = 0.6617974E-02-0.148E-02 d Force =-0.4936541E+01[-0.490E+01,-0.498E+01] d Ewald =-0.5086584E+01 0.150E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1557764E-02 (-0.1226263E+00) number of electron 559.9999974 magnetization augmentation part 35.1310757 magnetization free energy = -0.676137802272E+03 energy without entropy= -0.676137802272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1987284E-02 (-0.2645204E-02) number of electron 559.9999974 magnetization augmentation part 35.1323179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9525 0.9525 free energy = -0.676139789556E+03 energy without entropy= -0.676139789556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.2614291E-03 (-0.5840976E-04) number of electron 559.9999974 magnetization augmentation part 35.1323179 magnetization free energy = -0.676139528127E+03 energy without entropy= -0.676139528127E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4527 2 -35.4527 3 -35.1671 4 -35.1671 5 -35.1402 6 -35.1402 7 -35.1402 8 -35.1402 9 -39.4417 10 -39.7740 11 -39.1648 12 -39.1648 13 -39.0139 14 -39.0139 15 -39.0139 16 -39.0139 17 -95.0403 18 -95.0403 19 -95.0403 20 -95.0403 21 -94.8981 22 -94.8981 23 -94.8981 24 -94.8981 25 -93.9053 26 -93.9053 27 -93.5888 28 -93.5888 29 -93.3847 30 -93.3846 31 -93.3847 32 -93.3846 33 -74.4481 34 -74.4481 35 -74.4481 36 -74.4481 37 -74.4901 38 -74.4901 39 -74.4901 40 -74.4901 41 -74.5657 42 -74.5657 43 -74.5657 44 -74.5657 45 -74.6747 46 -74.6747 47 -74.6747 48 -74.6747 49 -74.5819 50 -74.5820 51 -74.5819 52 -74.5820 53 -74.5693 54 -74.5693 55 -74.5693 56 -74.5693 57 -74.6325 58 -74.6325 59 -74.6325 60 -74.6325 61 -74.2395 62 -74.2395 63 -74.2395 64 -74.2395 65 -76.1646 66 -76.1646 67 -75.7220 68 -75.7220 69 -75.2970 70 -75.2971 71 -75.2970 72 -75.2971 73 -74.9385 74 -74.9385 75 -74.9385 76 -74.9385 77 -75.2404 78 -75.2404 79 -75.2404 80 -75.2404 81 -75.1488 82 -75.1487 83 -75.1488 84 -75.1487 85 -75.3613 86 -75.3613 87 -39.2708 88 -39.2708 89 -39.9798 90 -39.9798 91 -38.4334 92 -38.4334 93 -39.8735 94 -39.8735 95 -38.3587 96 -38.3587 97 -38.3587 98 -38.3587 99 -38.8985 100 -38.8987 101 -38.8985 102 -38.8987 103 -38.2084 104 -38.2085 105 -38.2084 106 -38.2085 107 -38.7939 108 -38.7941 109 -38.7939 110 -38.7941 111 -38.8776 112 -38.8779 113 -38.8776 114 -38.8779 115 -38.9371 116 -38.9371 117 -38.9371 118 -38.9371 119 -38.6531 120 -38.6530 121 -38.6531 122 -38.6530 123 -38.3850 124 -38.3851 125 -38.3850 126 -38.3851 127 -38.7971 128 -38.7971 129 -38.9334 130 -38.9334 E-fermi : -0.3776 XC(G=0): -8.4723 alpha+bet : -7.6114 Fermi energy: -0.3775908426 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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0.00000 302 7.4285 0.00000 303 7.4477 0.00000 304 7.5312 0.00000 305 7.5484 0.00000 306 7.5639 0.00000 307 7.6334 0.00000 308 7.6357 0.00000 309 7.6421 0.00000 310 7.7295 0.00000 311 7.7930 0.00000 312 7.8008 0.00000 313 7.8263 0.00000 314 7.8405 0.00000 315 7.9172 0.00000 316 7.9676 0.00000 317 7.9896 0.00000 318 7.9955 0.00000 319 7.9988 0.00000 320 8.0130 0.00000 321 8.0219 0.00000 322 8.0348 0.00000 323 8.1343 0.00000 324 8.1450 0.00000 325 8.1852 0.00000 326 8.1992 0.00000 327 8.2405 0.00000 328 8.2579 0.00000 329 8.2662 0.00000 330 8.4078 0.00000 331 8.4200 0.00000 332 8.4470 0.00000 333 8.4661 0.00000 334 8.4792 0.00000 335 8.5790 0.00000 336 8.5986 0.00000 337 8.6073 0.00000 338 8.6263 0.00000 339 8.6296 0.00000 340 8.6390 0.00000 341 8.6735 0.00000 342 8.7351 0.00000 343 8.7374 0.00000 344 8.7518 0.00000 345 8.8083 0.00000 346 8.8558 0.00000 347 8.8636 0.00000 348 8.8936 0.00000 349 8.9353 0.00000 350 8.9540 0.00000 351 8.9813 0.00000 352 8.9826 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1729 2.00000 2 -28.1729 2.00000 3 -27.9026 2.00000 4 -27.9026 2.00000 5 -27.8701 2.00000 6 -27.8700 2.00000 7 -27.8627 2.00000 8 -27.8627 2.00000 9 -23.4578 2.00000 10 -23.4495 2.00000 11 -23.3977 2.00000 12 -23.3925 2.00000 13 -23.2922 2.00000 14 -23.2842 2.00000 15 -23.2362 2.00000 16 -23.2315 2.00000 17 -20.8703 2.00000 18 -20.8631 2.00000 19 -20.5527 2.00000 20 -20.5396 2.00000 21 -19.9964 2.00000 22 -19.9762 2.00000 23 -19.9559 2.00000 24 -19.9549 2.00000 25 -19.9141 2.00000 26 -19.8989 2.00000 27 -19.8765 2.00000 28 -19.8763 2.00000 29 -19.8678 2.00000 30 -19.8678 2.00000 31 -19.7945 2.00000 32 -19.7929 2.00000 33 -19.7419 2.00000 34 -19.7418 2.00000 35 -19.6833 2.00000 36 -19.6725 2.00000 37 -19.5795 2.00000 38 -19.5659 2.00000 39 -19.3088 2.00000 40 -19.2689 2.00000 41 -19.2400 2.00000 42 -19.2242 2.00000 43 -19.2020 2.00000 44 -19.1977 2.00000 45 -19.1896 2.00000 46 -19.1892 2.00000 47 -19.1661 2.00000 48 -19.1613 2.00000 49 -19.1564 2.00000 50 -19.1364 2.00000 51 -19.1104 2.00000 52 -19.1055 2.00000 53 -19.0951 2.00000 54 -19.0767 2.00000 55 -19.0534 2.00000 56 -19.0300 2.00000 57 -19.0226 2.00000 58 -19.0222 2.00000 59 -18.9977 2.00000 60 -18.9783 2.00000 61 -18.9470 2.00000 62 -18.9280 2.00000 63 -13.5100 2.00000 64 -13.5099 2.00000 65 -13.1187 2.00000 66 -13.1177 2.00000 67 -13.1021 2.00000 68 -13.1014 2.00000 69 -12.9757 2.00000 70 -12.9748 2.00000 71 -11.6930 2.00000 72 -11.6923 2.00000 73 -11.6713 2.00000 74 -11.6705 2.00000 75 -11.6461 2.00000 76 -11.6460 2.00000 77 -11.4620 2.00000 78 -11.4619 2.00000 79 -11.4294 2.00000 80 -11.4292 2.00000 81 -11.4181 2.00000 82 -11.4180 2.00000 83 -11.4098 2.00000 84 -11.4093 2.00000 85 -11.3952 2.00000 86 -11.3946 2.00000 87 -11.3686 2.00000 88 -11.3685 2.00000 89 -11.3594 2.00000 90 -11.3589 2.00000 91 -11.3510 2.00000 92 -11.3507 2.00000 93 -11.3355 2.00000 94 -11.3353 2.00000 95 -9.5674 2.00000 96 -9.4887 2.00000 97 -9.3285 2.00000 98 -9.2476 2.00000 99 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6.71276 -0.00000 0.50322 -0.000220 -0.000000 -0.002640 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1395281268 eV energy without entropy= -676.1395281268 energy(sigma->0) = -676.13952813 d Force = 0.1251463E-02[-0.751E-03, 0.325E-02] d Energy = 0.5866124E-03 0.665E-03 d Force = 0.1579520E+01[ 0.158E+01, 0.158E+01] d Ewald = 0.1628294E+01-0.488E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.4656267E-02 (-0.3465634E-01) number of electron 559.9999977 magnetization augmentation part 35.1321346 magnetization free energy = -0.676144445823E+03 energy without entropy= -0.676144445823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.5729052E-03 (-0.8328167E-03) number of electron 559.9999977 magnetization augmentation part 35.1321346 magnetization free energy = -0.676145018728E+03 energy without entropy= -0.676145018728E+03 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----------------------------------------------------------------------------------- 13.27954 -0.00000 3.96857 -0.028229 0.000000 -0.007772 5.51853 -0.00000 5.48344 0.028229 0.000000 0.007772 2.99113 -0.00000 8.89359 -0.015611 0.000000 0.003581 15.80695 -0.00000 0.55841 0.015611 0.000000 -0.003581 22.71054 5.07110 8.01599 0.001381 -0.006008 -0.010965 15.72903 5.07110 1.35971 -0.001381 -0.006008 0.010965 5.90828 3.20349 1.39786 -0.001381 0.006008 0.010965 12.88980 3.20349 8.05414 0.001381 0.006008 -0.010965 9.39904 -0.00000 4.72600 -0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.48866 4.13729 4.74507 -0.000000 0.000000 -0.000000 14.30941 4.13729 4.70693 -0.000000 0.000000 -0.000000 19.42250 4.12121 2.29315 0.022936 0.025780 0.005594 19.01707 4.12121 7.08256 -0.022936 0.025780 -0.005594 9.19633 4.15338 7.12070 -0.022936 -0.025780 -0.005594 9.60175 4.15338 2.33130 0.022936 -0.025780 0.005594 21.12562 5.51586 4.85988 -0.045753 -0.053105 -0.022590 17.31395 5.51586 4.51583 0.045753 -0.053105 0.022590 7.49321 2.75873 4.55397 0.045753 0.053105 0.022590 11.30487 2.75873 4.89803 -0.045753 0.053105 -0.022590 16.85179 2.74684 9.29838 0.028468 -0.024502 0.007538 21.58778 2.74684 0.07732 -0.028468 -0.024502 -0.007538 11.76703 5.52775 0.11547 -0.028468 0.024502 -0.007538 7.03105 5.52775 9.33653 0.028468 0.024502 0.007538 3.89832 -0.00000 2.63435 0.018673 0.000000 -0.026488 14.89976 -0.00000 6.81765 -0.018673 0.000000 0.026488 2.10163 -0.00000 5.88739 -0.001177 0.000000 -0.024414 16.69645 -0.00000 3.56461 0.001177 0.000000 0.024414 23.01430 6.49776 1.22228 0.031768 0.020904 -0.030917 15.42527 6.49776 8.15343 -0.031768 0.020904 0.030917 5.60453 1.77683 8.19157 -0.031768 -0.020904 0.030917 13.19355 1.77683 1.26043 0.031768 -0.020904 -0.030917 20.28245 3.78673 8.65711 0.050011 0.003298 0.012207 18.15712 3.78673 0.71860 -0.050011 0.003298 -0.012207 8.33637 4.48786 0.75674 -0.050011 -0.003298 -0.012207 10.46171 4.48786 8.69526 0.050011 -0.003298 0.012207 20.69059 4.49660 3.89536 0.011467 -0.067535 -0.065543 17.74898 4.49660 5.48035 -0.011467 -0.067535 0.065543 7.92824 3.77799 5.51850 -0.011467 0.067535 0.065543 10.86984 3.77799 3.93350 0.011467 0.067535 -0.065543 20.57473 5.21764 6.20697 0.030503 0.012337 0.082059 17.86484 5.21764 3.16874 -0.030503 0.012337 -0.082059 8.04409 3.05694 3.20689 -0.030503 -0.012337 -0.082059 10.75398 3.05694 6.24511 0.030503 -0.012337 0.082059 20.69559 6.88087 4.42472 0.067003 -0.043123 0.014223 17.74398 6.88087 4.95099 -0.067003 -0.043123 -0.014223 7.92323 1.39372 4.98914 -0.067003 0.043123 -0.014223 10.87485 1.39372 4.46287 0.067003 0.043123 0.014223 20.23324 1.40236 9.17809 0.018689 0.004948 -0.011022 18.20633 1.40236 0.19762 -0.018689 0.004948 0.011022 8.38558 6.87223 0.23576 -0.018689 -0.004948 0.011022 10.41250 6.87223 9.21624 0.018689 -0.004948 -0.011022 21.05509 3.05944 1.44538 0.039831 0.011550 0.029110 17.38448 3.05944 7.93033 -0.039831 0.011550 -0.029110 7.56374 5.21515 7.96848 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5.91130 7.89612 0.041594 0.040851 0.027045 8.60967 2.36329 7.93426 0.041594 -0.040851 0.027045 10.18841 2.36329 1.51774 -0.041594 -0.040851 -0.027045 19.42513 2.27521 6.27754 -0.021364 -0.007462 -0.046171 19.01444 2.27521 3.09817 0.021364 -0.007462 0.046171 9.19369 5.99938 3.13632 0.021364 0.007462 0.046171 9.60438 5.99938 6.31569 -0.021364 0.007462 -0.046171 3.57004 3.06075 3.24824 0.018558 -0.009997 0.023730 15.22803 3.06075 6.20376 -0.018558 -0.009997 -0.023730 25.04878 5.21384 6.16562 -0.018558 0.009997 -0.023730 13.39079 5.21384 3.21009 0.018558 0.009997 0.023730 12.03650 -0.00000 7.96718 -0.015797 0.000000 -0.001784 6.76158 -0.00000 1.48482 0.015797 0.000000 0.001784 1.66983 -0.00000 2.30991 0.080157 0.000000 -0.049469 17.12824 -0.00000 7.14209 -0.080157 0.000000 0.049469 0.35985 -0.00000 3.14701 0.071348 0.000000 0.026997 18.43823 -0.00000 6.30499 -0.071348 0.000000 -0.026997 10.62262 -0.00000 7.24890 0.053294 0.000000 -0.016198 8.17546 -0.00000 2.20311 -0.053294 0.000000 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-0.037651 -0.033951 18.16533 1.82135 3.28329 -0.051290 -0.037651 0.033951 8.34458 6.45324 3.32143 -0.051290 0.037651 0.033951 10.45350 6.45324 6.13057 0.051290 0.037651 -0.033951 18.94414 1.68619 6.89870 0.036073 -0.003899 0.020571 19.49543 1.68619 2.47701 -0.036073 -0.003899 -0.020571 9.67468 6.58840 2.51516 -0.036073 0.003899 -0.020571 9.12339 6.58840 6.93684 0.036073 0.003899 0.020571 3.69480 2.08374 3.16487 -0.002270 -0.004979 -0.005245 15.10328 2.08374 6.28713 0.002270 -0.004979 0.005245 24.92402 6.19085 6.24899 0.002270 0.004979 0.005245 13.51555 6.19085 3.12672 -0.002270 0.004979 -0.005245 22.37657 3.24809 2.67350 -0.016727 0.009756 -0.015893 16.06300 3.24809 6.70220 0.016727 0.009756 0.015893 6.24225 5.02650 6.74035 0.016727 -0.009756 0.015893 12.55583 5.02650 2.71165 -0.016727 -0.009756 -0.015893 12.95956 -0.00000 7.60456 0.029056 0.000000 -0.003625 5.83852 -0.00000 1.84744 -0.029056 0.000000 0.003625 12.08489 -0.00000 8.94864 0.004359 0.000000 0.012221 6.71318 -0.00000 0.50336 -0.004359 0.000000 -0.012221 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1450187278 eV energy without entropy= -676.1450187278 energy(sigma->0) = -676.14501873 d Force = 0.5305317E-02[ 0.457E-02, 0.604E-02] d Energy = 0.5490601E-02-0.185E-03 d Force = 0.6011933E+00[ 0.604E+00, 0.599E+00] d Ewald =-0.4908985E+00 0.109E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005491 1 .order -0.005435 -0.006097 -0.004774 (g-gl).g = 0.202E-01 g.g = 0.268E-01 gl.gl = 0.597E-01 g(Force) = 0.258E-01 g(Stress)= 0.988E-03 ortho = 0.283E-02 gamma = 0.33744 trial = 0.21949 opt step = 0.87796 (harmonic = 1.01115) maximal distance =0.01522062 next E = -676.153572 (d E = -0.01404) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4986378E-02 (-0.3020988E+00) number of electron 559.9999985 magnetization augmentation part 35.1316118 magnetization free energy = -0.676149432200E+03 energy without entropy= -0.676149432200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3849223E-02 (-0.6594305E-02) number of electron 559.9999985 magnetization augmentation part 35.1179138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0371 1.0371 free energy = -0.676153281423E+03 energy without entropy= -0.676153281423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) : 0.7361113E-03 (-0.2508578E-03) number of electron 559.9999985 magnetization augmentation part 35.1179138 magnetization free energy = -0.676152545312E+03 energy without entropy= -0.676152545312E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4582 2 -35.4582 3 -35.1747 4 -35.1747 5 -35.1432 6 -35.1432 7 -35.1432 8 -35.1432 9 -39.4566 10 -39.7956 11 -39.1690 12 -39.1690 13 -39.0230 14 -39.0230 15 -39.0230 16 -39.0230 17 -95.0442 18 -95.0442 19 -95.0442 20 -95.0442 21 -94.9082 22 -94.9082 23 -94.9082 24 -94.9082 25 -93.9266 26 -93.9266 27 -93.5998 28 -93.5998 29 -93.3743 30 -93.3743 31 -93.3743 32 -93.3743 33 -74.4708 34 -74.4708 35 -74.4708 36 -74.4708 37 -74.4973 38 -74.4973 39 -74.4973 40 -74.4973 41 -74.5912 42 -74.5912 43 -74.5912 44 -74.5912 45 -74.6771 46 -74.6771 47 -74.6771 48 -74.6771 49 -74.6037 50 -74.6037 51 -74.6037 52 -74.6037 53 -74.5736 54 -74.5735 55 -74.5736 56 -74.5735 57 -74.6104 58 -74.6104 59 -74.6104 60 -74.6104 61 -74.2282 62 -74.2282 63 -74.2282 64 -74.2282 65 -76.1616 66 -76.1616 67 -75.7080 68 -75.7080 69 -75.3118 70 -75.3118 71 -75.3118 72 -75.3118 73 -74.9413 74 -74.9413 75 -74.9413 76 -74.9413 77 -75.2341 78 -75.2341 79 -75.2341 80 -75.2341 81 -75.1425 82 -75.1425 83 -75.1425 84 -75.1425 85 -75.3752 86 -75.3752 87 -39.2180 88 -39.2180 89 -39.9800 90 -39.9800 91 -38.3721 92 -38.3721 93 -39.8244 94 -39.8244 95 -38.4236 96 -38.4237 97 -38.4236 98 -38.4237 99 -38.9083 100 -38.9085 101 -38.9083 102 -38.9085 103 -38.2296 104 -38.2298 105 -38.2296 106 -38.2298 107 -38.8043 108 -38.8043 109 -38.8043 110 -38.8043 111 -38.8359 112 -38.8361 113 -38.8359 114 -38.8361 115 -38.9168 116 -38.9168 117 -38.9168 118 -38.9168 119 -38.6371 120 -38.6370 121 -38.6371 122 -38.6370 123 -38.3484 124 -38.3484 125 -38.3484 126 -38.3484 127 -38.8293 128 -38.8293 129 -38.9482 130 -38.9482 E-fermi : -0.3841 XC(G=0): -8.4705 alpha+bet : -7.6073 Fermi energy: -0.3841430269 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1780 2.00000 2 -28.1780 2.00000 3 -27.9099 2.00000 4 -27.9097 2.00000 5 -27.8729 2.00000 6 -27.8727 2.00000 7 -27.8654 2.00000 8 -27.8654 2.00000 9 -23.4740 2.00000 10 -23.4642 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10.45261 6.45447 6.12712 -0.038517 -0.011719 -0.015015 18.94834 1.67970 6.90391 0.059199 0.036073 -0.020976 19.49031 1.67970 2.46875 -0.059199 0.036073 0.020976 9.66932 6.59407 2.50885 -0.059199 -0.036073 0.020976 9.12735 6.59407 6.94401 0.059199 -0.036073 -0.020976 3.69554 2.08117 3.16709 -0.007654 0.053318 -0.000157 15.10113 2.08117 6.28577 0.007654 0.053318 0.000157 24.92212 6.19260 6.24567 0.007654 -0.053318 0.000157 13.51653 6.19260 3.12698 -0.007654 -0.053318 -0.000157 22.37597 3.24583 2.66974 0.049129 -0.002139 0.021298 16.06269 3.24583 6.70291 -0.049129 -0.002139 -0.021298 6.24169 5.02794 6.74302 -0.049129 0.002139 -0.021298 12.55497 5.02794 2.70984 0.049129 0.002139 0.021298 12.95861 -0.00000 7.60533 0.077653 -0.000000 -0.012465 5.83805 -0.00000 1.84754 -0.077653 -0.000000 0.012465 12.08222 -0.00000 8.94905 0.017806 -0.000000 0.042494 6.71445 -0.00000 0.50381 -0.017806 -0.000000 -0.042494 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1525453121 eV energy without entropy= -676.1525453121 energy(sigma->0) = -676.15254531 d Force = 0.7329957E-02[ 0.942E-03, 0.137E-01] d Energy = 0.7526584E-02-0.197E-03 d Force = 0.1833080E+01[ 0.186E+01, 0.181E+01] d Ewald =-0.1437586E+01 0.327E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.3827220E-02 (-0.3882275E-01) number of electron 559.9999987 magnetization augmentation part 35.1218943 magnetization free energy = -0.676157108643E+03 energy without entropy= -0.676157108643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3953740E-03 (-0.8483011E-03) number of electron 559.9999987 magnetization augmentation part 35.1218943 magnetization free energy = -0.676157504017E+03 energy without entropy= -0.676157504017E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-75.3745 86 -75.3745 87 -39.2293 88 -39.2293 89 -39.9677 90 -39.9677 91 -38.3732 92 -38.3732 93 -39.8246 94 -39.8246 95 -38.4140 96 -38.4141 97 -38.4140 98 -38.4141 99 -38.9211 100 -38.9212 101 -38.9211 102 -38.9212 103 -38.2175 104 -38.2177 105 -38.2175 106 -38.2177 107 -38.8044 108 -38.8045 109 -38.8044 110 -38.8045 111 -38.8416 112 -38.8419 113 -38.8416 114 -38.8419 115 -38.9166 116 -38.9166 117 -38.9166 118 -38.9166 119 -38.6405 120 -38.6404 121 -38.6405 122 -38.6404 123 -38.3501 124 -38.3502 125 -38.3501 126 -38.3502 127 -38.8207 128 -38.8207 129 -38.9442 130 -38.9442 E-fermi : -0.3836 XC(G=0): -8.4700 alpha+bet : -7.6065 Fermi energy: -0.3836235131 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1768 2.00000 2 -28.1768 2.00000 3 -27.9115 2.00000 4 -27.9114 2.00000 5 -27.8706 2.00000 6 -27.8704 2.00000 7 -27.8631 2.00000 8 -27.8631 2.00000 9 -23.4719 2.00000 10 -23.4621 2.00000 11 -23.4102 2.00000 12 -23.4067 2.00000 13 -23.2909 2.00000 14 -23.2839 2.00000 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-0.001376 -0.058616 3.90051 -0.00000 2.63312 0.008834 -0.000000 -0.025094 14.89459 -0.00000 6.82056 -0.008834 -0.000000 0.025094 2.10152 -0.00000 5.88901 -0.001798 -0.000000 -0.025194 16.69357 -0.00000 3.56467 0.001798 -0.000000 0.025194 23.01407 6.49599 1.21625 0.032896 0.024054 -0.033794 15.42194 6.49599 8.15607 -0.032896 0.024054 0.033794 5.60148 1.77744 8.19675 -0.032896 -0.024054 0.033794 13.19361 1.77744 1.25693 0.032896 -0.024054 -0.033794 20.28028 3.78836 8.65739 0.009462 -0.004352 0.000903 18.15572 3.78836 0.71493 -0.009462 -0.004352 -0.000903 8.33527 4.48507 0.75561 -0.009462 0.004352 -0.000903 10.45983 4.48507 8.69807 0.009462 0.004352 0.000903 20.68880 4.49123 3.89399 -0.009122 -0.048093 -0.024983 17.74721 4.49123 5.47834 0.009122 -0.048093 0.024983 7.92675 3.78220 5.51902 0.009122 0.048093 0.024983 10.86834 3.78220 3.93467 -0.009122 0.048093 -0.024983 20.57421 5.21602 6.20833 -0.021474 -0.020845 0.081879 17.86180 5.21602 3.16400 0.021474 -0.020845 -0.081879 8.04134 3.05740 3.20468 0.021474 0.020845 -0.081879 10.75375 3.05740 6.24900 -0.021474 0.020845 0.081879 20.69559 6.87623 4.42360 -0.026722 0.022979 -0.009889 17.74042 6.87623 4.94872 0.026722 0.022979 0.009889 7.91996 1.39720 4.98940 0.026722 -0.022979 0.009889 10.87513 1.39720 4.46428 -0.026722 -0.022979 -0.009889 20.22883 1.40264 9.18047 0.011013 0.027732 -0.001874 18.20718 1.40264 0.19186 -0.011013 0.027732 0.001874 8.38672 6.87079 0.23254 -0.011013 -0.027732 0.001874 10.40837 6.87079 9.22115 0.011013 -0.027732 -0.001874 21.05531 3.06369 1.44164 0.047700 -0.020801 -0.043796 17.38070 3.06369 7.93069 -0.047700 -0.020801 0.043796 7.56024 5.20974 7.97137 -0.047700 0.020801 0.043796 11.23485 5.20974 1.48232 0.047700 0.020801 -0.043796 22.61259 5.54171 4.94393 -0.008282 -0.026058 0.007943 15.82342 5.54171 4.42840 0.008282 -0.026058 -0.007943 6.00296 2.73172 4.46907 0.008282 0.026058 -0.007943 12.79213 2.73172 4.98461 -0.008282 0.026058 0.007943 3.41834 2.70536 0.17476 -0.081194 0.018742 -0.019327 15.37676 2.70536 9.27893 0.081194 0.018742 0.019327 25.19721 5.56807 9.23825 0.081194 -0.018742 0.019327 13.23879 5.56807 0.13408 -0.081194 -0.018742 -0.019327 0.68499 -0.00000 2.22854 0.153531 -0.000000 0.000228 18.11010 -0.00000 7.22514 -0.153531 -0.000000 -0.000228 9.68948 -0.00000 6.84926 0.082579 -0.000000 0.093005 9.10561 -0.00000 2.60443 -0.082579 -0.000000 -0.093005 3.63573 2.87301 6.21911 -0.073759 0.030298 -0.072364 15.15936 2.87301 3.23457 0.073759 0.030298 0.072364 24.97982 5.40042 3.19389 0.073759 -0.030298 0.072364 13.45619 5.40042 6.17844 -0.073759 -0.030298 -0.072364 20.00945 5.91495 1.47811 -0.064104 0.009650 -0.017848 18.42656 5.91495 7.89422 0.064104 0.009650 0.017848 8.60610 2.35848 7.93490 0.064104 -0.009650 0.017848 10.18899 2.35848 1.51879 -0.064104 -0.009650 -0.017848 19.42100 2.27058 6.27912 0.047609 -0.081567 -0.021545 19.01500 2.27058 3.09321 -0.047609 -0.081567 0.021545 9.19455 6.00284 3.13389 -0.047609 0.081567 0.021545 9.60055 6.00284 6.31979 0.047609 0.081567 -0.021545 3.56987 3.05874 3.25131 -0.046266 -0.044076 -0.024338 15.22522 3.05874 6.20237 0.046266 -0.044076 0.024338 25.04568 5.21469 6.16169 0.046266 0.044076 0.024338 13.39033 5.21469 3.21064 -0.046266 0.044076 -0.024338 12.03577 -0.00000 7.96873 -0.074162 -0.000000 -0.015499 6.75933 -0.00000 1.48495 0.074162 -0.000000 0.015499 1.67818 -0.00000 2.30573 -0.051091 -0.000000 -0.047073 17.11692 -0.00000 7.14795 0.051091 -0.000000 0.047073 0.37432 -0.00000 3.15653 0.078670 -0.000000 0.027693 18.42077 -0.00000 6.29715 -0.078670 -0.000000 -0.027693 10.62469 -0.00000 7.24986 -0.046718 -0.000000 -0.093655 8.17040 -0.00000 2.20382 0.046718 -0.000000 0.093655 9.09307 -0.00000 7.62124 0.043324 -0.000000 -0.047549 9.70202 -0.00000 1.83244 -0.043324 -0.000000 0.047549 4.28391 2.52554 6.90062 0.064670 -0.030097 0.058482 14.51119 2.52554 2.55306 -0.064670 -0.030097 -0.058482 24.33164 5.74789 2.51238 -0.064670 0.030097 -0.058482 14.10436 5.74789 6.85994 0.064670 0.030097 0.058482 3.06551 2.10318 5.98620 0.009046 0.005416 0.000744 15.72958 2.10318 3.46748 -0.009046 0.005416 -0.000744 25.55004 6.17024 3.42680 -0.009046 -0.005416 -0.000744 12.88597 6.17024 5.94553 0.009046 -0.005416 0.000744 20.98345 6.04539 1.33426 0.061943 -0.012819 0.014234 17.45256 6.04539 8.03807 -0.061943 -0.012819 -0.014234 7.63210 2.22804 8.07874 -0.061943 0.012819 -0.014234 11.16299 2.22804 1.37494 0.061943 0.012819 0.014234 19.75603 6.52576 2.20134 0.036613 -0.003202 0.027963 18.67998 6.52576 7.17099 -0.036613 -0.003202 -0.027963 8.85952 1.74767 7.21166 -0.036613 0.003202 -0.027963 9.93557 1.74767 2.24202 0.036613 0.003202 0.027963 20.27192 1.81874 6.08566 -0.036575 0.009482 -0.014319 18.16409 1.81874 3.28666 0.036575 0.009482 0.014319 8.34363 6.45469 3.32734 0.036575 -0.009482 0.014319 10.45146 6.45469 6.12634 -0.036575 -0.009482 -0.014319 18.94883 1.67797 6.90575 0.057495 0.035231 -0.023006 19.48718 1.67797 2.46657 -0.057495 0.035231 0.023006 9.66672 6.59546 2.50725 -0.057495 -0.035231 0.023006 9.12837 6.59546 6.94643 0.057495 -0.035231 -0.023006 3.69549 2.08072 3.16794 -0.007297 0.044807 -0.001201 15.09960 2.08072 6.28574 0.007297 0.044807 0.001201 24.92006 6.19271 6.24507 0.007297 -0.044807 0.001201 13.51595 6.19271 3.12726 -0.007297 -0.044807 -0.001201 22.37472 3.24510 2.66894 0.050845 -0.003405 0.022186 16.06129 3.24510 6.70339 -0.050845 -0.003405 -0.022186 6.24083 5.02832 6.74407 -0.050845 0.003405 -0.022186 12.55426 5.02832 2.70962 0.050845 0.003405 0.022186 12.95804 -0.00000 7.60592 0.057048 -0.000000 -0.003997 5.83705 -0.00000 1.84776 -0.057048 -0.000000 0.003997 12.08080 -0.00000 8.94997 0.017955 -0.000000 0.029901 6.71429 -0.00000 0.50371 -0.017955 -0.000000 -0.029901 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1575040173 eV energy without entropy= -676.1575040173 energy(sigma->0) = -676.15750402 d Force = 0.4887175E-02[ 0.443E-02, 0.534E-02] d Energy = 0.4958705E-02-0.715E-04 d Force = 0.5658226E+00[ 0.569E+00, 0.563E+00] d Ewald =-0.4403178E+00 0.101E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004959 1 .order -0.005137 -0.005635 -0.004640 (g-gl).g = 0.392E-01 g.g = 0.383E-01 gl.gl = 0.268E-01 g(Force) = 0.373E-01 g(Stress)= 0.103E-02 ortho = 0.220E-02 gamma = 1.45957 trial = 0.13561 opt step = 0.54244 (harmonic = 0.76815) maximal distance =0.01550686 next E = -676.168504 (d E = -0.01596) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4838486E-02 (-0.3570814E+00) number of electron 559.9999991 magnetization augmentation part 35.1267944 magnetization free energy = -0.676161947130E+03 energy without entropy= -0.676161947130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4769683E-02 (-0.8002715E-02) number of electron 559.9999991 magnetization augmentation part 35.1155111 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0521 1.0521 free energy = -0.676166716813E+03 energy without entropy= -0.676166716813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.9704106E-03 (-0.2889023E-03) number of electron 559.9999991 magnetization augmentation part 35.1155111 magnetization free energy = -0.676165746402E+03 energy without entropy= -0.676165746402E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4614 2 -35.4614 3 -35.1840 4 -35.1840 5 -35.1412 6 -35.1412 7 -35.1412 8 -35.1412 9 -39.4630 10 -39.8196 11 -39.1782 12 -39.1782 13 -39.0305 14 -39.0305 15 -39.0305 16 -39.0305 17 -95.0471 18 -95.0471 19 -95.0471 20 -95.0471 21 -94.9141 22 -94.9141 23 -94.9141 24 -94.9141 25 -93.9362 26 -93.9362 27 -93.6010 28 -93.6010 29 -93.3771 30 -93.3771 31 -93.3771 32 -93.3771 33 -74.4573 34 -74.4573 35 -74.4573 36 -74.4573 37 -74.5279 38 -74.5279 39 -74.5279 40 -74.5279 41 -74.5779 42 -74.5779 43 -74.5779 44 -74.5779 45 -74.6733 46 -74.6733 47 -74.6733 48 -74.6733 49 -74.6174 50 -74.6174 51 -74.6174 52 -74.6174 53 -74.5839 54 -74.5839 55 -74.5839 56 -74.5839 57 -74.6164 58 -74.6164 59 -74.6164 60 -74.6164 61 -74.2404 62 -74.2404 63 -74.2404 64 -74.2404 65 -76.1523 66 -76.1523 67 -75.6838 68 -75.6838 69 -75.3197 70 -75.3197 71 -75.3197 72 -75.3197 73 -74.9389 74 -74.9390 75 -74.9389 76 -74.9390 77 -75.2335 78 -75.2335 79 -75.2335 80 -75.2335 81 -75.1463 82 -75.1463 83 -75.1463 84 -75.1463 85 -75.3681 86 -75.3681 87 -39.2488 88 -39.2488 89 -39.9383 90 -39.9383 91 -38.3620 92 -38.3620 93 -39.8127 94 -39.8127 95 -38.4039 96 -38.4040 97 -38.4039 98 -38.4040 99 -38.9515 100 -38.9516 101 -38.9515 102 -38.9516 103 -38.1934 104 -38.1936 105 -38.1934 106 -38.1936 107 -38.8086 108 -38.8085 109 -38.8086 110 -38.8085 111 -38.8456 112 -38.8458 113 -38.8456 114 -38.8458 115 -38.9182 116 -38.9182 117 -38.9182 118 -38.9182 119 -38.6557 120 -38.6556 121 -38.6557 122 -38.6556 123 -38.3549 124 -38.3549 125 -38.3549 126 -38.3549 127 -38.7956 128 -38.7956 129 -38.9293 130 -38.9293 E-fermi : -0.3831 XC(G=0): -8.4687 alpha+bet : -7.6041 Fermi energy: -0.3831210475 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1810 2.00000 2 -28.1810 2.00000 3 -27.9189 2.00000 4 -27.9188 2.00000 5 -27.8710 2.00000 6 -27.8709 2.00000 7 -27.8636 2.00000 8 -27.8636 2.00000 9 -23.4733 2.00000 10 -23.4636 2.00000 11 -23.4119 2.00000 12 -23.4084 2.00000 13 -23.2975 2.00000 14 -23.2905 2.00000 15 -23.2424 2.00000 16 -23.2364 2.00000 17 -20.8415 2.00000 18 -20.8343 2.00000 19 -20.5099 2.00000 20 -20.4965 2.00000 21 -19.9863 2.00000 22 -19.9830 2.00000 23 -19.9719 2.00000 24 -19.9510 2.00000 25 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0.13076 0.029963 0.001592 -0.003401 0.69066 -0.00000 2.23276 0.056390 0.000000 0.045671 18.09971 -0.00000 7.22338 -0.056390 0.000000 -0.045671 9.68869 -0.00000 6.84974 0.089737 0.000000 0.075119 9.10168 -0.00000 2.60640 -0.089737 0.000000 -0.075119 3.63304 2.87298 6.22035 0.021196 0.074592 -0.006761 15.15733 2.87298 3.23578 -0.021196 0.074592 0.006761 24.97618 5.39941 3.19339 -0.021196 -0.074592 0.006761 13.45189 5.39941 6.17796 0.021196 -0.074592 -0.006761 20.00538 5.91763 1.47721 0.029190 -0.004586 -0.035847 18.42269 5.91763 7.89414 -0.029190 -0.004586 0.035847 8.60384 2.35476 7.93653 -0.029190 0.004586 0.035847 10.18653 2.35476 1.51960 0.029190 0.004586 -0.035847 19.41613 2.26597 6.28072 0.031849 -0.053448 -0.015201 19.01194 2.26597 3.09063 -0.031849 -0.053448 0.015201 9.19310 6.00642 3.13303 -0.031849 0.053448 0.015201 9.59728 6.00642 6.32311 0.031849 0.053448 -0.015201 3.56857 3.05641 3.25349 -0.040580 -0.003832 -0.015199 15.22180 3.05641 6.20265 0.040580 -0.003832 0.015199 25.04065 5.21598 6.16026 0.040580 0.003832 0.015199 13.38742 5.21598 3.21110 -0.040580 0.003832 -0.015199 12.03209 -0.00000 7.97054 -0.002936 0.000000 0.003560 6.75828 -0.00000 1.48559 0.002936 0.000000 -0.003560 1.68266 -0.00000 2.30232 0.009496 0.000000 -0.029492 17.10771 -0.00000 7.15381 -0.009496 0.000000 0.029492 0.38535 -0.00000 3.16427 0.111801 0.000000 -0.043191 18.40503 -0.00000 6.29187 -0.111801 0.000000 0.043191 10.62394 -0.00000 7.25014 -0.039714 0.000000 -0.100765 8.16644 -0.00000 2.20599 0.039714 0.000000 0.100765 9.09530 -0.00000 7.62351 0.021001 0.000000 -0.033994 9.69508 -0.00000 1.83263 -0.021001 0.000000 0.033994 4.28137 2.52510 6.90358 0.037466 -0.007315 0.027684 14.50900 2.52510 2.55256 -0.037466 -0.007315 -0.027684 24.32785 5.74729 2.51017 -0.037466 0.007315 -0.027684 14.10022 5.74729 6.86118 0.037466 0.007315 0.027684 3.06370 2.10448 5.99026 -0.049099 -0.063744 -0.029679 15.72668 2.10448 3.46588 0.049099 -0.063744 0.029679 25.54553 6.16791 3.42349 0.049099 0.063744 0.029679 12.88255 6.16791 5.94786 -0.049099 0.063744 -0.029679 20.98169 6.04483 1.33222 -0.010277 -0.022852 0.016607 17.44638 6.04483 8.03913 0.010277 -0.022852 -0.016607 7.62753 2.22756 8.08153 0.010277 0.022852 -0.016607 11.16284 2.22756 1.37461 -0.010277 0.022852 0.016607 19.75893 6.52500 2.20502 0.022232 0.014058 0.046034 18.66914 6.52500 7.16634 -0.022232 0.014058 -0.046034 8.85029 1.74739 7.20873 -0.022232 -0.014058 -0.046034 9.94009 1.74739 2.24741 0.022232 -0.014058 0.046034 20.26685 1.81706 6.08162 -0.022580 0.000347 -0.015099 18.16123 1.81706 3.28974 0.022580 0.000347 0.015099 8.34238 6.45534 3.33213 0.022580 -0.000347 0.015099 10.44800 6.45534 6.12401 -0.022580 -0.000347 -0.015099 18.95029 1.67276 6.91130 0.054604 0.031017 -0.024347 19.47778 1.67276 2.46006 -0.054604 0.031017 0.024347 9.65893 6.59963 2.50245 -0.054604 -0.031017 0.024347 9.13144 6.59963 6.95369 0.054604 -0.031017 -0.024347 3.69534 2.07937 3.17049 -0.006179 0.012967 -0.005448 15.09504 2.07937 6.28565 0.006179 0.012967 0.005448 24.91389 6.19302 6.24326 0.006179 -0.012967 0.005448 13.51418 6.19302 3.12809 -0.006179 -0.012967 -0.005448 22.37098 3.24291 2.66654 0.048593 -0.006251 0.019245 16.05709 3.24291 6.70482 -0.048593 -0.006251 -0.019245 6.23824 5.02948 6.74721 -0.048593 0.006251 -0.019245 12.55213 5.02948 2.70893 0.048593 0.006251 0.019245 12.95634 -0.00000 7.60771 -0.006787 0.000000 0.023488 5.83403 -0.00000 1.84843 0.006787 0.000000 -0.023488 12.07654 -0.00000 8.95273 0.017526 0.000000 -0.011829 6.71383 -0.00000 0.50341 -0.017526 0.000000 0.011829 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1657464023 eV energy without entropy= -676.1657464023 energy(sigma->0) = -676.16574640 d Force = 0.8757888E-02[ 0.422E-02, 0.133E-01] d Energy = 0.8242385E-02 0.516E-03 d Force = 0.1731054E+01[ 0.176E+01, 0.171E+01] d Ewald =-0.1283507E+01 0.301E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.1080740E-02 (-0.5310569E-01) number of electron 559.9999992 magnetization augmentation part 35.1199767 magnetization free energy = -0.676165636073E+03 energy without entropy= -0.676165636073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.4704996E-03 (-0.1095325E-02) number of electron 559.9999992 magnetization augmentation part 35.1154025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1627 1.1627 free energy = -0.676166106572E+03 energy without entropy= -0.676166106572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1161776E-03 (-0.6533969E-04) number of electron 559.9999992 magnetization augmentation part 35.1154025 magnetization free energy = -0.676165990395E+03 energy without entropy= -0.676165990395E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4636 2 -35.4636 3 -35.1882 4 -35.1882 5 -35.1392 6 -35.1392 7 -35.1392 8 -35.1392 9 -39.4623 10 -39.8264 11 -39.1847 12 -39.1847 13 -39.0321 14 -39.0320 15 -39.0321 16 -39.0320 17 -95.0481 18 -95.0481 19 -95.0481 20 -95.0481 21 -94.9132 22 -94.9132 23 -94.9132 24 -94.9132 25 -93.9374 26 -93.9374 27 -93.6009 28 -93.6009 29 -93.3795 30 -93.3795 31 -93.3795 32 -93.3795 33 -74.4521 34 -74.4521 35 -74.4521 36 -74.4521 37 -74.5369 38 -74.5369 39 -74.5369 40 -74.5369 41 -74.5733 42 -74.5733 43 -74.5733 44 -74.5733 45 -74.6718 46 -74.6718 47 -74.6718 48 -74.6718 49 -74.6209 50 -74.6209 51 -74.6209 52 -74.6209 53 -74.5855 54 -74.5855 55 -74.5855 56 -74.5855 57 -74.6195 58 -74.6195 59 -74.6195 60 -74.6195 61 -74.2439 62 -74.2439 63 -74.2439 64 -74.2439 65 -76.1467 66 -76.1467 67 -75.6728 68 -75.6728 69 -75.3235 70 -75.3235 71 -75.3235 72 -75.3235 73 -74.9352 74 -74.9353 75 -74.9352 76 -74.9353 77 -75.2324 78 -75.2324 79 -75.2324 80 -75.2324 81 -75.1496 82 -75.1496 83 -75.1496 84 -75.1496 85 -75.3620 86 -75.3620 87 -39.2450 88 -39.2450 89 -39.9257 90 -39.9257 91 -38.3480 92 -38.3480 93 -39.8045 94 -39.8045 95 -38.4034 96 -38.4034 97 -38.4034 98 -38.4034 99 -38.9614 100 -38.9615 101 -38.9614 102 -38.9615 103 -38.1819 104 -38.1820 105 -38.1819 106 -38.1820 107 -38.8030 108 -38.8030 109 -38.8030 110 -38.8030 111 -38.8440 112 -38.8442 113 -38.8440 114 -38.8442 115 -38.9135 116 -38.9136 117 -38.9135 118 -38.9136 119 -38.6597 120 -38.6596 121 -38.6597 122 -38.6596 123 -38.3579 124 -38.3580 125 -38.3579 126 -38.3580 127 -38.7819 128 -38.7819 129 -38.9242 130 -38.9242 E-fermi : -0.3830 XC(G=0): -8.4680 alpha+bet : -7.6032 Fermi energy: -0.3829946564 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1832 2.00000 2 -28.1832 2.00000 3 -27.9232 2.00000 4 -27.9231 2.00000 5 -27.8691 2.00000 6 -27.8691 2.00000 7 -27.8618 2.00000 8 -27.8618 2.00000 9 -23.4736 2.00000 10 -23.4640 2.00000 11 -23.4123 2.00000 12 -23.4089 2.00000 13 -23.2996 2.00000 14 -23.2926 2.00000 15 -23.2447 2.00000 16 -23.2387 2.00000 17 -20.8341 2.00000 18 -20.8268 2.00000 19 -20.5004 2.00000 20 -20.4870 2.00000 21 -19.9913 2.00000 22 -19.9881 2.00000 23 -19.9699 2.00000 24 -19.9489 2.00000 25 -19.9246 2.00000 26 -19.9183 2.00000 27 -19.8841 2.00000 28 -19.8731 2.00000 29 -19.8620 2.00000 30 -19.8574 2.00000 31 -19.7852 2.00000 32 -19.7810 2.00000 33 -19.7525 2.00000 34 -19.7467 2.00000 35 -19.6790 2.00000 36 -19.6714 2.00000 37 -19.5688 2.00000 38 -19.5540 2.00000 39 -19.3295 2.00000 40 -19.2945 2.00000 41 -19.2698 2.00000 42 -19.2646 2.00000 43 -19.2147 2.00000 44 -19.2058 2.00000 45 -19.2041 2.00000 46 -19.1857 2.00000 47 -19.1801 2.00000 48 -19.1587 2.00000 49 -19.1486 2.00000 50 -19.1397 2.00000 51 -19.1253 2.00000 52 -19.1085 2.00000 53 -19.1032 2.00000 54 -19.0796 2.00000 55 -19.0595 2.00000 56 -19.0398 2.00000 57 -19.0270 2.00000 58 -19.0237 2.00000 59 -19.0075 2.00000 60 -18.9915 2.00000 61 -18.9577 2.00000 62 -18.9463 2.00000 63 -13.5440 2.00000 64 -13.5432 2.00000 65 -13.1246 2.00000 66 -13.1232 2.00000 67 -13.1009 2.00000 68 -13.1004 2.00000 69 -12.9687 2.00000 70 -12.9678 2.00000 71 -11.7017 2.00000 72 -11.7013 2.00000 73 -11.6824 2.00000 74 -11.6802 2.00000 75 -11.6566 2.00000 76 -11.6564 2.00000 77 -11.4634 2.00000 78 -11.4619 2.00000 79 -11.4476 2.00000 80 -11.4468 2.00000 81 -11.4318 2.00000 82 -11.4307 2.00000 83 -11.4297 2.00000 84 -11.4186 2.00000 85 -11.4026 2.00000 86 -11.4015 2.00000 87 -11.3700 2.00000 88 -11.3684 2.00000 89 -11.3611 2.00000 90 -11.3589 2.00000 91 -11.3529 2.00000 92 -11.3464 2.00000 93 -11.3368 2.00000 94 -11.3347 2.00000 95 -9.6033 2.00000 96 -9.4075 2.00000 97 -9.3626 2.00000 98 -9.2976 2.00000 99 -9.1841 2.00000 100 -9.0218 2.00000 101 -8.9838 2.00000 102 -8.8682 2.00000 103 -8.6162 2.00000 104 -8.5961 2.00000 105 -8.3935 2.00000 106 -8.3653 2.00000 107 -7.9685 2.00000 108 -7.9417 2.00000 109 -7.9326 2.00000 110 -7.9056 2.00000 111 -7.7925 2.00000 112 -7.7722 2.00000 113 -7.7315 2.00000 114 -7.7234 2.00000 115 -7.6646 2.00000 116 -7.6633 2.00000 117 -7.6583 2.00000 118 -7.6582 2.00000 119 -7.6312 2.00000 120 -7.5492 2.00000 121 -7.5371 2.00000 122 -7.5054 2.00000 123 -7.4533 2.00000 124 -7.3772 2.00000 125 -7.2316 2.00000 126 -7.1320 2.00000 127 -7.0874 2.00000 128 -7.0749 2.00000 129 -6.9155 2.00000 130 -6.8887 2.00000 131 -6.7520 2.00000 132 -6.7438 2.00000 133 -6.7414 2.00000 134 -6.7113 2.00000 135 -6.7037 2.00000 136 -6.5973 2.00000 137 -6.5398 2.00000 138 -6.4894 2.00000 139 -6.4272 2.00000 140 -6.4134 2.00000 141 -6.3802 2.00000 142 -6.3794 2.00000 143 -6.2979 2.00000 144 -6.2904 2.00000 145 -6.1464 2.00000 146 -6.1237 2.00000 147 -5.9692 2.00000 148 -5.9121 2.00000 149 -5.7772 2.00000 150 -5.7576 2.00000 151 -5.6067 2.00000 152 -5.5225 2.00000 153 -5.4667 2.00000 154 -5.4527 2.00000 155 -5.1242 2.00000 156 -5.0674 2.00000 157 -5.0580 2.00000 158 -4.8588 2.00000 159 -4.8473 2.00000 160 -4.8346 2.00000 161 -4.7736 2.00000 162 -4.6377 2.00000 163 -4.6060 2.00000 164 -4.5281 2.00000 165 -4.5187 2.00000 166 -4.4258 2.00000 167 -4.3493 2.00000 168 -4.2619 2.00000 169 -4.0764 2.00000 170 -3.9931 2.00000 171 -3.7507 2.00000 172 -3.7454 2.00000 173 -3.6485 2.00000 174 -3.6455 2.00000 175 -3.6355 2.00000 176 -3.6200 2.00000 177 -3.6156 2.00000 178 -3.5489 2.00000 179 -3.5481 2.00000 180 -3.5008 2.00000 181 -3.4540 2.00000 182 -3.4128 2.00000 183 -3.3866 2.00000 184 -3.3572 2.00000 185 -3.3525 2.00000 186 -3.3486 2.00000 187 -3.2941 2.00000 188 -3.2656 2.00000 189 -3.2495 2.00000 190 -3.1941 2.00000 191 -3.1608 2.00000 192 -3.1602 2.00000 193 -3.1574 2.00000 194 -3.1359 2.00000 195 -3.1008 2.00000 196 -3.0557 2.00000 197 -3.0249 2.00000 198 -2.9947 2.00000 199 -2.9777 2.00000 200 -2.9708 2.00000 201 -2.9035 2.00000 202 -2.8219 2.00000 203 -2.8023 2.00000 204 -2.7979 2.00000 205 -2.7606 2.00000 206 -2.7447 2.00000 207 -2.7104 2.00000 208 -2.6621 2.00000 209 -2.6048 2.00000 210 -2.6004 2.00000 211 -2.5929 2.00000 212 -2.5408 2.00000 213 -2.4973 2.00000 214 -2.4778 2.00000 215 -2.4664 2.00000 216 -2.4512 2.00000 217 -2.4478 2.00000 218 -2.3597 2.00000 219 -2.2679 2.00000 220 -2.2508 2.00000 221 -2.2414 2.00000 222 -2.1972 2.00000 223 -2.1949 2.00000 224 -1.9930 2.00000 225 -1.9823 2.00000 226 -1.9609 2.00000 227 -1.9534 2.00000 228 -1.9177 2.00000 229 -1.8962 2.00000 230 -1.8089 2.00000 231 -1.8046 2.00000 232 -1.7930 2.00000 233 -1.7583 2.00000 234 -1.7235 2.00000 235 -1.7069 2.00000 236 -1.7026 2.00000 237 -1.6401 2.00000 238 -1.6309 2.00000 239 -1.5136 2.00000 240 -1.5062 2.00000 241 -1.5035 2.00000 242 -1.4827 2.00000 243 -1.4186 2.00000 244 -1.3901 2.00000 245 -1.3553 2.00000 246 -1.2895 2.00000 247 -1.2859 2.00000 248 -1.2799 2.00000 249 -1.2209 2.00000 250 -1.2150 2.00000 251 -1.2045 2.00000 252 -1.1728 2.00000 253 -1.1591 2.00000 254 -1.1447 2.00000 255 -1.1421 2.00000 256 -1.1252 2.00000 257 -1.0791 2.00000 258 -1.0642 2.00000 259 -1.0491 2.00000 260 -1.0384 2.00000 261 -1.0293 2.00000 262 -1.0248 2.00000 263 -1.0052 2.00000 264 -1.0002 2.00000 265 -0.9584 2.00000 266 -0.9508 2.00000 267 -0.9301 2.00000 268 -0.9293 2.00000 269 -0.8894 2.00000 270 -0.8860 2.00000 271 -0.8836 2.00000 272 -0.8717 2.00000 273 -0.8508 2.00000 274 -0.8326 2.00000 275 -0.7736 2.00000 276 -0.7307 2.00000 277 -0.7289 2.00000 278 -0.7274 2.00000 279 -0.6386 2.00000 280 -0.6227 2.00000 281 4.2249 0.00000 282 5.1155 0.00000 283 5.5050 0.00000 284 5.8798 0.00000 285 5.9511 0.00000 286 6.1609 0.00000 287 6.2262 0.00000 288 6.2997 0.00000 289 6.3365 0.00000 290 6.3499 0.00000 291 6.7152 0.00000 292 6.7679 0.00000 293 6.7869 0.00000 294 6.9241 0.00000 295 7.0127 0.00000 296 7.0237 0.00000 297 7.1573 0.00000 298 7.1697 0.00000 299 7.2907 0.00000 300 7.2919 0.00000 301 7.4135 0.00000 302 7.4265 0.00000 303 7.4330 0.00000 304 7.5070 0.00000 305 7.5444 0.00000 306 7.5519 0.00000 307 7.6126 0.00000 308 7.6295 0.00000 309 7.6307 0.00000 310 7.7082 0.00000 311 7.7773 0.00000 312 7.7886 0.00000 313 7.8019 0.00000 314 7.8297 0.00000 315 7.9071 0.00000 316 7.9337 0.00000 317 7.9653 0.00000 318 7.9826 0.00000 319 7.9874 0.00000 320 7.9894 0.00000 321 8.0046 0.00000 322 8.0250 0.00000 323 8.1320 0.00000 324 8.1435 0.00000 325 8.1767 0.00000 326 8.1891 0.00000 327 8.2360 0.00000 328 8.2453 0.00000 329 8.2876 0.00000 330 8.4060 0.00000 331 8.4136 0.00000 332 8.4522 0.00000 333 8.4574 0.00000 334 8.4780 0.00000 335 8.5459 0.00000 336 8.5842 0.00000 337 8.5870 0.00000 338 8.6221 0.00000 339 8.6377 0.00000 340 8.6410 0.00000 341 8.6625 0.00000 342 8.7121 0.00000 343 8.7533 0.00000 344 8.7555 0.00000 345 8.7971 0.00000 346 8.8325 0.00000 347 8.8628 0.00000 348 8.8720 0.00000 349 8.9095 0.00000 350 8.9460 0.00000 351 8.9500 0.00000 352 8.9686 0.00000 k-point 2 : 0.5000 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6.71365 -0.00000 0.50329 -0.016792 -0.000000 0.030018 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1659903945 eV energy without entropy= -676.1659903945 energy(sigma->0) = -676.16599039 d Force = 0.9825688E-03[ 0.309E-03, 0.166E-02] d Energy = 0.2439923E-03 0.739E-03 d Force = 0.6919457E+00[ 0.696E+00, 0.688E+00] d Ewald =-0.4885891E+00 0.118E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3920753E-02 (-0.1055092E+00) number of electron 559.9999988 magnetization augmentation part 35.1183926 magnetization free energy = -0.676170027325E+03 energy without entropy= -0.676170027325E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1857679E-02 (-0.2413312E-02) number of electron 559.9999988 magnetization augmentation part 35.1158128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0270 1.0270 free energy = -0.676171885004E+03 energy without entropy= -0.676171885004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1514559E-03 (-0.6136299E-04) number of electron 559.9999988 magnetization augmentation part 35.1158128 magnetization free energy = -0.676171733548E+03 energy without entropy= -0.676171733548E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4655 2 -35.4655 3 -35.1891 4 -35.1891 5 -35.1381 6 -35.1381 7 -35.1381 8 -35.1381 9 -39.4626 10 -39.8301 11 -39.1842 12 -39.1843 13 -39.0372 14 -39.0371 15 -39.0372 16 -39.0371 17 -95.0513 18 -95.0513 19 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-0.011005 0.009266 24.90950 6.19312 6.24212 0.005877 0.011005 0.009266 13.51317 6.19312 3.12907 -0.005877 0.011005 -0.009266 22.36899 3.24071 2.66527 0.019161 -0.002499 0.001976 16.05369 3.24071 6.70591 -0.019161 -0.002499 -0.001976 6.23595 5.03046 6.74939 -0.019161 0.002499 -0.001976 12.55125 5.03046 2.70876 0.019161 0.002499 0.001976 12.95532 -0.00000 7.60939 -0.044447 0.000000 0.040711 5.83188 -0.00000 1.84876 0.044447 0.000000 -0.040711 12.07369 -0.00000 8.95446 0.016809 0.000000 -0.029156 6.71352 -0.00000 0.50369 -0.016809 0.000000 0.029156 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1717335481 eV energy without entropy= -676.1717335481 energy(sigma->0) = -676.17173355 d Force = 0.6259348E-02[ 0.495E-02, 0.756E-02] d Energy = 0.5743154E-02 0.516E-03 d Force = 0.1295002E+01[ 0.130E+01, 0.129E+01] d Ewald = 0.7446707E+00 0.550E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005743 1 .order -0.005938 -0.007217 -0.004659 (g-gl).g = 0.394E-01 g.g = 0.356E-01 gl.gl = 0.383E-01 g(Force) = 0.342E-01 g(Stress)= 0.138E-02 ortho =-0.101E-02 gamma = 1.02855 trial = 0.20906 opt step = 0.58974 (harmonic = 0.58974) maximal distance =0.02096638 next E = -676.176170 (d E = -0.01018) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2176020E-02 (-0.3493845E+00) number of electron 559.9999976 magnetization augmentation part 35.1212065 magnetization free energy = -0.676169708984E+03 energy without entropy= -0.676169708984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.6086108E-02 (-0.7959011E-02) number of electron 559.9999976 magnetization augmentation part 35.1162663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0277 1.0277 free energy = -0.676175795092E+03 energy without entropy= -0.676175795092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.5071977E-03 (-0.2155931E-03) number of electron 559.9999976 magnetization augmentation part 35.1162663 magnetization free energy = -0.676175287894E+03 energy without entropy= -0.676175287894E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4687 2 -35.4687 3 -35.1876 4 -35.1876 5 -35.1366 6 -35.1366 7 -35.1366 8 -35.1366 9 -39.4670 10 -39.8350 11 -39.1794 12 -39.1794 13 -39.0504 14 -39.0504 15 -39.0504 16 -39.0504 17 -95.0605 18 -95.0605 19 -95.0605 20 -95.0605 21 -94.9112 22 -94.9112 23 -94.9112 24 -94.9112 25 -93.9424 26 -93.9424 27 -93.6051 28 -93.6051 29 -93.3786 30 -93.3786 31 -93.3786 32 -93.3786 33 -74.4674 34 -74.4674 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5.03143 6.75113 0.031748 -0.008095 0.027732 12.55117 5.03143 2.70894 -0.031748 -0.008095 -0.027732 12.95466 -0.00000 7.61118 -0.065484 -0.000000 0.052046 5.83013 -0.00000 1.84889 0.065484 -0.000000 -0.052046 12.07152 -0.00000 8.95563 0.017189 -0.000000 -0.026221 6.71327 -0.00000 0.50443 -0.017189 -0.000000 0.026221 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1752878941 eV energy without entropy= -676.1752878941 energy(sigma->0) = -676.17528789 d Force = 0.4332368E-02[-0.357E-03, 0.902E-02] d Energy = 0.3554346E-02 0.778E-03 d Force = 0.2383547E+01[ 0.240E+01, 0.237E+01] d Ewald = 0.1389509E+01 0.994E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5757626E-02 (-0.1767075E+00) number of electron 559.9999968 magnetization augmentation part 35.1136980 magnetization free energy = -0.676181552718E+03 energy without entropy= -0.676181552718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3044474E-02 (-0.3637749E-02) number of electron 559.9999968 magnetization augmentation part 35.1154949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9945 0.9945 free energy = -0.676184597192E+03 energy without entropy= -0.676184597192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.2412869E-03 (-0.6994773E-04) number of electron 559.9999968 magnetization augmentation part 35.1154949 magnetization free energy = -0.676184355906E+03 energy without entropy= -0.676184355906E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4714 2 -35.4714 3 -35.1842 4 -35.1842 5 -35.1327 6 -35.1327 7 -35.1327 8 -35.1327 9 -39.4686 10 -39.8414 11 -39.1711 12 -39.1711 13 -39.0582 14 -39.0582 15 -39.0582 16 -39.0582 17 -95.0657 18 -95.0657 19 -95.0657 20 -95.0657 21 -94.9099 22 -94.9099 23 -94.9099 24 -94.9099 25 -93.9417 26 -93.9417 27 -93.6065 28 -93.6065 29 -93.3740 30 -93.3739 31 -93.3740 32 -93.3739 33 -74.4695 34 -74.4695 35 -74.4695 36 -74.4695 37 -74.5423 38 -74.5423 39 -74.5423 40 -74.5423 41 -74.6152 42 -74.6152 43 -74.6152 44 -74.6152 45 -74.6861 46 -74.6861 47 -74.6861 48 -74.6861 49 -74.6140 50 -74.6141 51 -74.6140 52 -74.6141 53 -74.5973 54 -74.5973 55 -74.5973 56 -74.5973 57 -74.6183 58 -74.6183 59 -74.6183 60 -74.6183 61 -74.2238 62 -74.2238 63 -74.2238 64 -74.2238 65 -76.1110 66 -76.1110 67 -75.6602 68 -75.6602 69 -75.3150 70 -75.3150 71 -75.3150 72 -75.3150 73 -74.9471 74 -74.9471 75 -74.9471 76 -74.9471 77 -75.2288 78 -75.2288 79 -75.2288 80 -75.2288 81 -75.1483 82 -75.1482 83 -75.1483 84 -75.1482 85 -75.3399 86 -75.3399 87 -39.2265 88 -39.2265 89 -39.9189 90 -39.9189 91 -38.3875 92 -38.3875 93 -39.7918 94 -39.7918 95 -38.3817 96 -38.3818 97 -38.3817 98 -38.3818 99 -38.9026 100 -38.9027 101 -38.9026 102 -38.9027 103 -38.2010 104 -38.2012 105 -38.2010 106 -38.2012 107 -38.7928 108 -38.7926 109 -38.7928 110 -38.7926 111 -38.8528 112 -38.8531 113 -38.8528 114 -38.8531 115 -38.9265 116 -38.9266 117 -38.9265 118 -38.9266 119 -38.6667 120 -38.6666 121 -38.6667 122 -38.6666 123 -38.3830 124 -38.3830 125 -38.3830 126 -38.3830 127 -38.7689 128 -38.7689 129 -38.9170 130 -38.9170 E-fermi : -0.3850 XC(G=0): -8.4677 alpha+bet : -7.6027 Fermi energy: -0.3850449287 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1906 2.00000 2 -28.1906 2.00000 3 -27.9191 2.00000 4 -27.9190 2.00000 5 -27.8628 2.00000 6 -27.8627 2.00000 7 -27.8555 2.00000 8 -27.8554 2.00000 9 -23.4695 2.00000 10 -23.4600 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5.49761 4.50832 -0.094752 0.037373 0.062403 7.49386 2.76962 4.55310 -0.094752 -0.037373 0.062403 11.29203 2.76962 4.90729 0.094752 -0.037373 -0.062403 16.84398 2.75239 9.30735 -0.091502 -0.038016 0.032166 21.57730 2.75239 0.06350 0.091502 -0.038016 -0.032166 11.75960 5.51483 0.10827 0.091502 0.038016 -0.032166 7.02628 5.51483 9.35212 -0.091502 0.038016 0.032166 3.90718 -0.00000 2.62762 0.010685 0.000000 -0.018686 14.87871 -0.00000 6.83277 -0.010685 0.000000 0.018686 2.10230 -0.00000 5.88962 0.013813 0.000000 -0.026550 16.68359 -0.00000 3.57078 -0.013813 0.000000 0.026550 23.01298 6.49130 1.20304 0.042509 0.012763 -0.010061 15.40829 6.49130 8.16780 -0.042509 0.012763 0.010061 5.59060 1.77593 8.21258 -0.042509 -0.012763 0.010061 13.19529 1.77593 1.24781 0.042509 -0.012763 -0.010061 20.27167 3.78956 8.66171 -0.081530 0.037812 -0.041601 18.14960 3.78956 0.70913 0.081530 0.037812 0.041601 8.33191 4.47767 0.75391 0.081530 -0.037812 0.041601 10.45398 4.47767 8.70648 -0.081530 -0.037812 -0.041601 20.68001 4.47338 3.89540 -0.001426 0.059936 0.102852 17.74126 4.47338 5.47544 0.001426 0.059936 -0.102852 7.92357 3.79385 5.52022 0.001426 -0.059936 -0.102852 10.86231 3.79385 3.94018 -0.001426 -0.059936 0.102852 20.56808 5.20711 6.21610 -0.042464 -0.039764 -0.053605 17.85319 5.20711 3.15474 0.042464 -0.039764 0.053605 8.03550 3.06012 3.19952 0.042464 0.039764 0.053605 10.75038 3.06012 6.26088 -0.042464 0.039764 -0.053605 20.68651 6.86405 4.42270 -0.074925 -0.038533 -0.012827 17.73476 6.86405 4.94814 0.074925 -0.038533 0.012827 7.91707 1.40318 4.99291 0.074925 0.038533 0.012827 10.86882 1.40318 4.46748 -0.074925 0.038533 -0.012827 20.21627 1.40563 9.18968 -0.014245 0.011413 0.006842 18.20500 1.40563 0.18116 0.014245 0.011413 -0.006842 8.38731 6.86160 0.22594 0.014245 -0.011413 -0.006842 10.39858 6.86160 9.23446 -0.014245 -0.011413 0.006842 21.05526 3.07041 1.43308 -0.041578 -0.000767 0.034658 17.36601 3.07041 7.93776 0.041578 -0.000767 -0.034658 7.54832 5.19682 7.98253 0.041578 0.000767 -0.034658 11.23757 5.19682 1.47786 -0.041578 0.000767 0.034658 22.60097 5.53404 4.94583 0.014365 -0.068196 -0.007125 15.82030 5.53404 4.42501 -0.014365 -0.068196 0.007125 6.00261 2.73319 4.46979 -0.014365 0.068196 0.007125 12.78328 2.73319 4.99060 0.014365 0.068196 -0.007125 3.41368 2.70887 0.16984 0.053633 -0.008831 0.001408 15.37220 2.70887 9.29055 -0.053633 -0.008831 -0.001408 25.18989 5.55836 9.24577 -0.053633 0.008831 -0.001408 13.23138 5.55836 0.12507 0.053633 0.008831 0.001408 0.70601 -0.00000 2.24396 0.016893 -0.000000 -0.093169 18.07988 -0.00000 7.21643 -0.016893 0.000000 0.093169 9.69442 -0.00000 6.85018 -0.051702 0.000000 -0.083356 9.09146 -0.00000 2.61021 0.051702 -0.000000 0.083356 3.63137 2.87492 6.22209 -0.010675 -0.095239 0.036651 15.15451 2.87492 3.23830 0.010675 -0.095239 -0.036651 24.97220 5.39231 3.19352 0.010675 0.095239 -0.036651 13.44907 5.39231 6.17732 -0.010675 0.095239 0.036651 20.00479 5.92273 1.47700 0.017618 0.015614 0.054813 18.41648 5.92273 7.89384 -0.017618 0.015614 -0.054813 8.59879 2.34449 7.93862 -0.017618 -0.015614 -0.054813 10.18709 2.34449 1.52178 0.017618 -0.015614 0.054813 19.41172 2.25292 6.28386 0.011124 0.076229 -0.028274 19.00955 2.25292 3.08698 -0.011124 0.076229 0.028274 9.19185 6.01431 3.13176 -0.011124 -0.076229 0.028274 9.59403 6.01431 6.32863 0.011124 -0.076229 -0.028274 3.56600 3.05055 3.25792 0.038753 0.017215 0.035611 15.21988 3.05055 6.20248 -0.038753 0.017215 -0.035611 25.03757 5.21668 6.15770 -0.038753 -0.017215 -0.035611 13.38370 5.21668 3.21314 0.038753 -0.017215 0.035611 12.02993 -0.00000 7.97319 0.017790 0.000000 -0.005130 6.75596 -0.00000 1.48721 -0.017790 0.000000 0.005130 1.69797 -0.00000 2.29149 0.052939 0.000000 -0.008396 17.08791 -0.00000 7.16890 -0.052939 -0.000000 0.008396 0.42101 -0.00000 3.17968 0.094715 0.000000 0.047235 18.36488 -0.00000 6.28071 -0.094715 0.000000 -0.047235 10.62655 -0.00000 7.24378 0.105296 0.000000 -0.023322 8.15934 -0.00000 2.21661 -0.105296 0.000000 0.023322 9.10549 -0.00000 7.62579 -0.007088 0.000000 0.018543 9.68039 -0.00000 1.83460 0.007088 0.000000 -0.018543 4.27851 2.52382 6.90795 -0.000603 0.029424 -0.016080 14.50737 2.52382 2.55244 0.000603 0.029424 0.016080 24.32507 5.74341 2.50766 0.000603 -0.029424 0.016080 14.09620 5.74341 6.86318 -0.000603 -0.029424 -0.016080 3.05821 2.10362 5.99555 0.031407 0.051701 -0.009644 15.72767 2.10362 3.46484 -0.031407 0.051701 0.009644 25.54536 6.16361 3.42007 -0.031407 -0.051701 0.009644 12.87591 6.16361 5.95078 0.031407 -0.051701 -0.009644 20.98180 6.04016 1.33117 0.011166 -0.016396 -0.006034 17.43947 6.04016 8.03967 -0.011166 -0.016396 0.006034 7.62177 2.22707 8.08445 -0.011166 0.016396 0.006034 11.16411 2.22707 1.37595 0.011166 0.016396 -0.006034 19.77383 6.52157 2.21901 0.024430 -0.022565 -0.011993 18.64744 6.52157 7.15184 -0.024430 -0.022565 0.011993 8.82974 1.74565 7.19661 -0.024430 0.022565 0.011993 9.95614 1.74565 2.26378 0.024430 0.022565 -0.011993 20.26126 1.81142 6.07053 0.028327 -0.028348 -0.024648 18.16001 1.81142 3.30031 -0.028327 -0.028348 0.024648 8.34232 6.45581 3.34509 -0.028327 0.028348 0.024648 10.44357 6.45581 6.11530 0.028327 0.028348 -0.024648 18.96353 1.65970 6.92430 0.013051 -0.022753 0.009583 19.45774 1.65970 2.44654 -0.013051 -0.022753 -0.009583 9.64005 6.60753 2.49131 -0.013051 0.022753 -0.009583 9.14584 6.60753 6.96908 0.013051 0.022753 0.009583 3.69638 2.07484 3.17533 -0.006486 -0.018632 -0.012037 15.08950 2.07484 6.28507 0.006486 -0.018632 0.012037 24.90720 6.19239 6.24029 0.006486 0.018632 0.012037 13.51407 6.19239 3.13055 -0.006486 0.018632 -0.012037 22.37022 3.23610 2.66362 -0.026703 0.008705 -0.023149 16.05105 3.23610 6.70722 0.026703 0.008705 0.023149 6.23336 5.03112 6.75199 0.026703 -0.008705 0.023149 12.55253 5.03112 2.70840 -0.026703 -0.008705 -0.023149 12.95522 -0.00000 7.61233 -0.012619 0.000000 0.033189 5.83067 -0.00000 1.84806 0.012619 0.000000 -0.033189 12.07203 -0.00000 8.95512 0.018103 0.000000 -0.002370 6.71385 -0.00000 0.50527 -0.018103 0.000000 0.002370 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1843559055 eV energy without entropy= -676.1843559055 energy(sigma->0) = -676.18435591 d Force = 0.8860740E-02[ 0.778E-02, 0.994E-02] d Energy = 0.9068011E-02-0.207E-03 d Force = 0.2389518E+01[ 0.241E+01, 0.237E+01] d Ewald = 0.3151736E+01-0.762E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009068 1 .order -0.009360 -0.010401 -0.008319 (g-gl).g = 0.334E-01 g.g = 0.379E-01 gl.gl = 0.356E-01 g(Force) = 0.357E-01 g(Stress)= 0.214E-02 ortho =-0.148E-02 gamma = 0.93859 trial = 0.28519 opt step = 1.14077 (harmonic = 1.42422) maximal distance =0.04375209 next E = -676.201260 (d E = -0.02597) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1438347E-01 (-0.1601553E+01) number of electron 559.9999935 magnetization augmentation part 35.1057082 magnetization free energy = -0.676170213721E+03 energy without entropy= -0.676170213721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2907248E-01 (-0.3388860E-01) number of electron 559.9999935 magnetization augmentation part 35.1114461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9697 0.9697 free energy = -0.676199286199E+03 energy without entropy= -0.676199286199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2237019E-02 (-0.6260147E-03) number of electron 559.9999935 magnetization augmentation part 35.1130676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4535 1.0561 1.8509 free energy = -0.676197049180E+03 energy without entropy= -0.676197049180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.4121386E-03 (-0.4906369E-03) number of electron 559.9999935 magnetization augmentation part 35.1130676 magnetization free energy = -0.676196637041E+03 energy without entropy= -0.676196637041E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4866 2 -35.4866 3 -35.1861 4 -35.1861 5 -35.1266 6 -35.1266 7 -35.1266 8 -35.1266 9 -39.4690 10 -39.8828 11 -39.1422 12 -39.1422 13 -39.0697 14 -39.0697 15 -39.0697 16 -39.0697 17 -95.0743 18 -95.0743 19 -95.0743 20 -95.0743 21 -94.9197 22 -94.9196 23 -94.9197 24 -94.9196 25 -93.9492 26 -93.9492 27 -93.6160 28 -93.6160 29 -93.3597 30 -93.3597 31 -93.3597 32 -93.3597 33 -74.4726 34 -74.4726 35 -74.4726 36 -74.4726 37 -74.5303 38 -74.5303 39 -74.5303 40 -74.5303 41 -74.6144 42 -74.6144 43 -74.6144 44 -74.6144 45 -74.7178 46 -74.7178 47 -74.7178 48 -74.7178 49 -74.6471 50 -74.6471 51 -74.6471 52 -74.6471 53 -74.5900 54 -74.5900 55 -74.5900 56 -74.5900 57 -74.6172 58 -74.6172 59 -74.6172 60 -74.6172 61 -74.2259 62 -74.2259 63 -74.2259 64 -74.2259 65 -76.0806 66 -76.0806 67 -75.6327 68 -75.6327 69 -75.3031 70 -75.3031 71 -75.3031 72 -75.3031 73 -74.9705 74 -74.9705 75 -74.9705 76 -74.9705 77 -75.2151 78 -75.2151 79 -75.2151 80 -75.2151 81 -75.1336 82 -75.1335 83 -75.1336 84 -75.1335 85 -75.3358 86 -75.3358 87 -39.1530 88 -39.1530 89 -39.8821 90 -39.8821 91 -38.3784 92 -38.3784 93 -39.7450 94 -39.7450 95 -38.3983 96 -38.3984 97 -38.3983 98 -38.3984 99 -38.8679 100 -38.8680 101 -38.8679 102 -38.8680 103 -38.2406 104 -38.2407 105 -38.2406 106 -38.2407 107 -38.8048 108 -38.8048 109 -38.8048 110 -38.8048 111 -38.8069 112 -38.8071 113 -38.8069 114 -38.8071 115 -38.8897 116 -38.8896 117 -38.8897 118 -38.8896 119 -38.6466 120 -38.6466 121 -38.6466 122 -38.6466 123 -38.3620 124 -38.3620 125 -38.3620 126 -38.3620 127 -38.8125 128 -38.8125 129 -38.9320 130 -38.9320 E-fermi : -0.2712 XC(G=0): -8.4691 alpha+bet : -7.6045 Fermi energy: -0.2712134139 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2048 2.00000 2 -28.2048 2.00000 3 -27.9208 2.00000 4 -27.9207 2.00000 5 -27.8567 2.00000 6 -27.8566 2.00000 7 -27.8494 2.00000 8 -27.8493 2.00000 9 -23.4694 2.00000 10 -23.4598 2.00000 11 -23.4064 2.00000 12 -23.4030 2.00000 13 -23.3202 2.00000 14 -23.3133 2.00000 15 -23.2645 2.00000 16 -23.2587 2.00000 17 -20.7702 2.00000 18 -20.7629 2.00000 19 -20.4877 2.00000 20 -20.4742 2.00000 21 -19.9589 2.00000 22 -19.9560 2.00000 23 -19.9405 2.00000 24 -19.9209 2.00000 25 -19.8847 2.00000 26 -19.8753 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7.21116 -0.159315 -0.000000 0.140557 9.70216 -0.00000 6.84610 -0.148242 -0.000000 -0.014580 9.08700 -0.00000 2.61527 0.148242 -0.000000 0.014580 3.63266 2.87346 6.22363 -0.135143 -0.161393 -0.038130 15.15650 2.87346 3.23774 0.135143 -0.161393 0.038130 24.97669 5.38633 3.19139 0.135143 0.161393 0.038130 13.45285 5.38633 6.17729 -0.135143 0.161393 -0.038130 20.01311 5.92514 1.47816 -0.078234 -0.058126 0.068960 18.41642 5.92514 7.89052 0.078234 -0.058126 -0.068960 8.59623 2.33465 7.93686 0.078234 0.058126 -0.068960 10.19292 2.33465 1.52451 -0.078234 0.058126 0.068960 19.41491 2.24424 6.28379 0.094479 0.010675 0.007847 19.01462 2.24424 3.08489 -0.094479 0.010675 -0.007847 9.19443 6.01555 3.13124 -0.094479 -0.010675 -0.007847 9.59472 6.01555 6.33013 0.094479 -0.010675 0.007847 3.56655 3.04572 3.26180 0.003088 -0.018544 -0.012641 15.22260 3.04572 6.19957 -0.003088 -0.018544 0.012641 25.04279 5.21407 6.15322 -0.003088 0.018544 0.012641 13.38674 5.21407 3.21546 0.003088 0.018544 -0.012641 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3.13147 -0.005707 -0.016121 -0.006220 22.37680 3.22960 2.66044 -0.005527 0.010605 -0.005105 16.05273 3.22960 6.70824 0.005527 0.010605 0.005105 6.23254 5.03019 6.75459 0.005527 -0.010605 0.005105 12.55661 5.03019 2.70678 -0.005527 -0.010605 -0.005105 12.95689 -0.00000 7.61579 0.150652 -0.000000 -0.025879 5.83227 -0.00000 1.84558 -0.150652 -0.000000 0.025879 12.07356 -0.00000 8.95359 0.020459 -0.000000 0.072009 6.71560 -0.00000 0.50777 -0.020459 -0.000000 -0.072009 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.1966370415 eV energy without entropy= -676.1966370415 energy(sigma->0) = -676.19663704 d Force = 0.8893098E-02[-0.557E-02, 0.234E-01] d Energy = 0.1228114E-01-0.339E-02 d Force = 0.7348569E+01[ 0.749E+01, 0.721E+01] d Ewald = 0.9660175E+01-0.231E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5265596E-02 (-0.1634018E+00) number of electron 559.9999921 magnetization augmentation part 35.1081095 magnetization free energy = -0.676202314776E+03 energy without entropy= -0.676202314776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2989189E-02 (-0.3822941E-02) number of electron 559.9999921 magnetization augmentation part 35.1136757 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0121 1.0121 free energy = -0.676205303965E+03 energy without entropy= -0.676205303965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3456 total energy-change (2. order) : 0.2916284E-03 (-0.9002077E-04) number of electron 559.9999921 magnetization augmentation part 35.1136757 magnetization free energy = -0.676205012337E+03 energy without entropy= -0.676205012337E+03 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0.00000 303 7.4392 0.00000 304 7.5189 0.00000 305 7.5410 0.00000 306 7.5573 0.00000 307 7.6150 0.00000 308 7.6299 0.00000 309 7.6489 0.00000 310 7.6977 0.00000 311 7.7556 0.00000 312 7.7904 0.00000 313 7.8038 0.00000 314 7.8396 0.00000 315 7.8982 0.00000 316 7.9371 0.00000 317 7.9634 0.00000 318 7.9694 0.00000 319 7.9751 0.00000 320 7.9823 0.00000 321 8.0008 0.00000 322 8.0071 0.00000 323 8.1110 0.00000 324 8.1546 0.00000 325 8.1694 0.00000 326 8.1787 0.00000 327 8.2226 0.00000 328 8.2332 0.00000 329 8.2353 0.00000 330 8.3888 0.00000 331 8.4165 0.00000 332 8.4281 0.00000 333 8.4562 0.00000 334 8.4730 0.00000 335 8.5379 0.00000 336 8.5654 0.00000 337 8.5771 0.00000 338 8.6089 0.00000 339 8.6222 0.00000 340 8.6274 0.00000 341 8.6773 0.00000 342 8.7017 0.00000 343 8.7194 0.00000 344 8.7208 0.00000 345 8.7893 0.00000 346 8.8383 0.00000 347 8.8428 0.00000 348 8.8524 0.00000 349 8.9000 0.00000 350 8.9388 0.00000 351 8.9413 0.00000 352 8.9433 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. 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-0.051176 0.025848 -0.010101 18.16568 1.80282 3.31161 0.051176 0.025848 0.010101 8.34463 6.45391 3.35861 0.051176 -0.025848 0.010101 10.44554 6.45391 6.10226 -0.051176 -0.025848 -0.010101 18.98742 1.64417 6.93545 0.024686 0.025262 -0.057285 19.44485 1.64417 2.43142 -0.024686 0.025262 0.057285 9.62380 6.61256 2.47841 -0.024686 -0.025262 0.057285 9.16637 6.61256 6.98245 0.024686 -0.025262 -0.057285 3.69891 2.06779 3.17832 -0.004123 0.010861 -0.005270 15.09126 2.06779 6.28255 0.004123 0.010861 0.005270 24.91232 6.18894 6.23555 0.004123 -0.010861 0.005270 13.51996 6.18894 3.13132 -0.004123 -0.010861 -0.005270 22.37895 3.22736 2.65888 -0.000212 0.011039 0.000823 16.05332 3.22736 6.70799 0.000212 0.011039 -0.000823 6.23227 5.02937 6.75499 0.000212 -0.011039 -0.000823 12.55790 5.02937 2.70588 -0.000212 -0.011039 0.000823 12.95861 -0.00000 7.61605 0.112685 0.000000 -0.017909 5.83156 -0.00000 1.84481 -0.112685 0.000000 0.017909 12.07415 -0.00000 8.95303 0.012066 0.000000 0.067671 6.71602 -0.00000 0.50784 -0.012066 0.000000 -0.067671 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2050123368 eV energy without entropy= -676.2050123368 energy(sigma->0) = -676.20501234 d Force = 0.7298325E-02[ 0.592E-02, 0.867E-02] d Energy = 0.8375295E-02-0.108E-02 d Force = 0.8707146E+00[ 0.883E+00, 0.859E+00] d Ewald = 0.2644025E+01-0.177E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008375 1 .order -0.007835 -0.009183 -0.006486 (g-gl).g = 0.606E-01 g.g = 0.631E-01 gl.gl = 0.379E-01 g(Force) = 0.620E-01 g(Stress)= 0.108E-02 ortho =-0.529E-02 gamma = 1.60050 trial = 0.16803 opt step = 0.57213 (harmonic = 0.57213) maximal distance =0.03709645 next E = -676.212271 (d E = -0.01563) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1349991E-01 (-0.9313119E+00) number of electron 559.9999895 magnetization augmentation part 35.1039209 magnetization free energy = -0.676191804052E+03 energy without entropy= -0.676191804052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1608930E-01 (-0.2086940E-01) number of electron 559.9999895 magnetization augmentation part 35.1175171 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0263 1.0263 free energy = -0.676207893350E+03 energy without entropy= -0.676207893350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1723357E-02 (-0.5694031E-03) number of electron 559.9999894 magnetization augmentation part 35.1217353 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3960 1.1055 1.6865 free energy = -0.676206169993E+03 energy without entropy= -0.676206169993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.3984352E-03 (-0.2659777E-03) number of electron 559.9999894 magnetization augmentation part 35.1217353 magnetization free energy = -0.676205771558E+03 energy without entropy= -0.676205771558E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5044 2 -35.5044 3 -35.1890 4 -35.1890 5 -35.1286 6 -35.1286 7 -35.1286 8 -35.1286 9 -39.4363 10 -39.8779 11 -39.1525 12 -39.1525 13 -39.0591 14 -39.0591 15 -39.0591 16 -39.0591 17 -95.0576 18 -95.0576 19 -95.0576 20 -95.0576 21 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329 8.2376 0.00000 330 8.3839 0.00000 331 8.4211 0.00000 332 8.4481 0.00000 333 8.4590 0.00000 334 8.4726 0.00000 335 8.5615 0.00000 336 8.5726 0.00000 337 8.5782 0.00000 338 8.6111 0.00000 339 8.6132 0.00000 340 8.6239 0.00000 341 8.6859 0.00000 342 8.7029 0.00000 343 8.7135 0.00000 344 8.7169 0.00000 345 8.7852 0.00000 346 8.8251 0.00000 347 8.8419 0.00000 348 8.8470 0.00000 349 8.9063 0.00000 350 8.9303 0.00000 351 8.9375 0.00000 352 8.9793 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2221 2.00000 2 -28.2221 2.00000 3 -27.9237 2.00000 4 -27.9237 2.00000 5 -27.8587 2.00000 6 -27.8587 2.00000 7 -27.8514 2.00000 8 -27.8514 2.00000 9 -23.4814 2.00000 10 -23.4739 2.00000 11 -23.4214 2.00000 12 -23.4168 2.00000 13 -23.3141 2.00000 14 -23.3063 2.00000 15 -23.2582 2.00000 16 -23.2538 2.00000 17 -20.7120 2.00000 18 -20.7045 2.00000 19 -20.4318 2.00000 20 -20.4178 2.00000 21 -19.9866 2.00000 22 -19.9863 2.00000 23 -19.9232 2.00000 24 -19.9186 2.00000 25 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0.002543 -0.003351 22.38413 3.22196 2.65514 0.014632 0.010884 0.017206 16.05473 3.22196 6.70737 -0.014632 0.010884 -0.017206 6.23161 5.02738 6.75595 -0.014632 -0.010884 -0.017206 12.56101 5.02738 2.70371 0.014632 -0.010884 0.017206 12.96275 -0.00000 7.61668 0.021966 0.000000 0.001105 5.82987 -0.00000 1.84298 -0.021966 0.000000 -0.001105 12.07557 -0.00000 8.95166 -0.008947 0.000000 0.055647 6.71705 -0.00000 0.50800 0.008947 0.000000 -0.055647 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2057715579 eV energy without entropy= -676.2057715579 energy(sigma->0) = -676.20577156 d Force =-0.1186684E-03[-0.145E-01, 0.142E-01] d Energy = 0.7592211E-03-0.878E-03 d Force = 0.2187625E+01[ 0.226E+01, 0.212E+01] d Ewald = 0.6473277E+01-0.429E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7596974E-03 (-0.2138866E+00) number of electron 559.9999905 magnetization augmentation part 35.1267422 magnetization free energy = -0.676205410296E+03 energy without entropy= -0.676205410296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3905834E-02 (-0.4880463E-02) number of electron 559.9999905 magnetization augmentation part 35.1193307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9631 0.9631 free energy = -0.676209316129E+03 energy without entropy= -0.676209316129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.4400551E-03 (-0.1101398E-03) number of electron 559.9999905 magnetization augmentation part 35.1193307 magnetization free energy = -0.676208876074E+03 energy without entropy= -0.676208876074E+03 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6.71656 -0.00000 0.50792 -0.000341 -0.000000 -0.058499 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2088760743 eV energy without entropy= -676.2088760743 energy(sigma->0) = -676.20887607 d Force = 0.3584555E-02[ 0.250E-03, 0.692E-02] d Energy = 0.3104516E-02 0.480E-03 d Force =-0.1066701E+01[-0.105E+01,-0.108E+01] d Ewald =-0.3113202E+01 0.205E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2584842E-02 (-0.6087949E-01) number of electron 559.9999894 magnetization augmentation part 35.1127894 magnetization free energy = -0.676211900971E+03 energy without entropy= -0.676211900971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1326558E-02 (-0.1593049E-02) number of electron 559.9999894 magnetization augmentation part 35.1171455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0058 1.0058 free energy = -0.676213227529E+03 energy without entropy= -0.676213227529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1425463E-03 (-0.3051524E-04) number of electron 559.9999894 magnetization augmentation part 35.1171455 magnetization free energy = -0.676213084983E+03 energy without entropy= -0.676213084983E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5017 2 -35.5017 3 -35.1884 4 -35.1884 5 -35.1281 6 -35.1281 7 -35.1281 8 -35.1281 9 -39.4403 10 -39.8813 11 -39.1497 12 -39.1497 13 -39.0615 14 -39.0615 15 -39.0615 16 -39.0615 17 -95.0596 18 -95.0596 19 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-.289E+01 0.112E-02 0.261E-07 -.469E-03 0.593E+01 -.114E-05 -.800E+02 -.583E+01 -.118E-13 0.881E+02 -.111E+00 0.000E+00 -.810E+01 -.136E-02 0.169E-06 0.589E-03 -.593E+01 0.114E-05 0.800E+02 0.583E+01 0.713E-12 -.881E+02 0.111E+00 0.000E+00 0.810E+01 0.136E-02 -.169E-06 -.589E-03 ----------------------------------------------------------------------------------------------- 0.197E-11 -.107E-09 -.597E-10 -.879E-13 0.260E-12 0.242E-12 -.150E-13 0.142E-13 0.000E+00 0.125E-10 0.229E-10 0.542E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27098 -0.00000 3.96585 -0.030152 -0.000000 -0.020189 5.52167 -0.00000 5.49282 0.030152 -0.000000 0.020189 2.97262 -0.00000 8.90985 -0.006589 -0.000000 -0.017049 15.82004 -0.00000 0.54882 0.006589 -0.000000 0.017049 22.71402 5.06211 8.00815 -0.000468 -0.006800 -0.008164 15.72467 5.06211 1.35390 0.000468 -0.006800 0.008164 5.90165 3.18920 1.40221 0.000468 0.006800 0.008164 12.89100 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2.06471 6.27987 0.002579 0.000759 0.004805 24.91568 6.18659 6.23155 0.002579 -0.000759 0.004805 13.52301 6.18659 3.13049 -0.002579 -0.000759 -0.004805 22.38381 3.22344 2.65558 -0.001135 0.012280 0.006037 16.05487 3.22344 6.70646 0.001135 0.012280 -0.006037 6.23186 5.02787 6.75478 0.001135 -0.012280 -0.006037 12.56080 5.02787 2.70389 -0.001135 -0.012280 0.006037 12.96279 -0.00000 7.61547 0.005387 -0.000000 0.008269 5.82987 -0.00000 1.84321 -0.005387 -0.000000 -0.008269 12.07559 -0.00000 8.95145 -0.008171 -0.000000 0.022570 6.71706 -0.00000 0.50722 0.008171 -0.000000 -0.022570 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2130849826 eV energy without entropy= -676.2130849826 energy(sigma->0) = -676.21308498 d Force = 0.4166720E-02[ 0.338E-02, 0.495E-02] d Energy = 0.4208908E-02-0.422E-04 d Force =-0.1074109E+01[-0.107E+01,-0.108E+01] d Ewald = 0.4004236E+00-0.147E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004209 1 .order -0.004345 -0.005055 -0.003634 (g-gl).g = 0.284E-01 g.g = 0.250E-01 gl.gl = 0.631E-01 g(Force) = 0.241E-01 g(Stress)= 0.863E-03 ortho =-0.212E-02 gamma = 0.45045 trial = 0.21027 opt step = 0.74802 (harmonic = 0.74802) maximal distance =0.02573112 next E = -676.217868 (d E = -0.00899) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3037252E-02 (-0.3842300E+00) number of electron 559.9999871 magnetization augmentation part 35.1117579 magnetization free energy = -0.676210190277E+03 energy without entropy= -0.676210190277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7261953E-02 (-0.9145151E-02) number of electron 559.9999871 magnetization augmentation part 35.1218628 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0927 1.0927 free energy = -0.676217452230E+03 energy without entropy= -0.676217452230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.7078417E-03 (-0.2314058E-03) number of electron 559.9999871 magnetization augmentation part 35.1218628 magnetization free energy = -0.676216744388E+03 energy without entropy= -0.676216744388E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4976 2 -35.4976 3 -35.1787 4 -35.1787 5 -35.1208 6 -35.1208 7 -35.1208 8 -35.1208 9 -39.4408 10 -39.8826 11 -39.1416 12 -39.1416 13 -39.0642 14 -39.0642 15 -39.0642 16 -39.0642 17 -95.0527 18 -95.0527 19 -95.0527 20 -95.0527 21 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10.86535 1.41285 4.46169 0.026960 -0.060169 -0.027961 20.22296 1.40689 9.18742 0.038064 0.006594 -0.015178 18.22332 1.40689 0.16810 -0.038064 0.006594 0.015178 8.39805 6.84044 0.21768 -0.038064 -0.006594 0.015178 10.39769 6.84044 9.23701 0.038064 -0.006594 -0.015178 21.07712 3.07334 1.42111 -0.021985 0.016856 0.064082 17.36917 3.07334 7.93441 0.021985 0.016856 -0.064082 7.54389 5.17398 7.98399 0.021985 -0.016856 -0.064082 11.25184 5.17398 1.47069 -0.021985 -0.016856 0.064082 22.61520 5.50865 4.93976 -0.010015 0.043992 -0.010194 15.83109 5.50865 4.41576 0.010015 0.043992 0.010194 6.00581 2.73867 4.46534 0.010015 -0.043992 0.010194 12.78992 2.73867 4.98935 -0.010015 -0.043992 -0.010194 3.41975 2.70812 0.16278 -0.130466 0.011228 -0.015652 15.37598 2.70812 9.29190 0.130466 0.011228 0.015652 25.20126 5.53920 9.24232 0.130466 -0.011228 0.015652 13.24503 5.53920 0.11320 -0.130466 -0.011228 -0.015652 0.74002 -0.00000 2.25409 -0.078622 -0.000000 -0.055951 18.05572 -0.00000 7.20060 0.078622 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0.006117 -0.008038 22.38933 3.22064 2.65213 -0.019337 0.016686 -0.003866 16.05696 3.22064 6.70339 0.019337 0.016686 0.003866 6.23168 5.02668 6.75297 0.019337 -0.016686 0.003866 12.56405 5.02668 2.70172 -0.019337 -0.016686 -0.003866 12.96794 -0.00000 7.61313 -0.138747 -0.000000 0.044646 5.82779 -0.00000 1.84155 0.138747 -0.000000 -0.044646 12.07739 -0.00000 8.94926 -0.029924 -0.000000 -0.072350 6.71834 -0.00000 0.50543 0.029924 -0.000000 0.072350 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2167443884 eV energy without entropy= -676.2167443884 energy(sigma->0) = -676.21674439 d Force = 0.3304351E-02[-0.204E-02, 0.865E-02] d Energy = 0.3659406E-02-0.355E-03 d Force =-0.2740026E+01[-0.273E+01,-0.275E+01] d Ewald = 0.1032997E+01-0.377E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2244681E-02 (-0.4080176E-01) number of electron 559.9999866 magnetization augmentation part 35.1228168 magnetization free energy = -0.676219696911E+03 energy without entropy= -0.676219696911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.6144477E-03 (-0.8463977E-03) number of electron 559.9999866 magnetization augmentation part 35.1228168 magnetization free energy = -0.676220311358E+03 energy without entropy= -0.676220311358E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4975 2 -35.4975 3 -35.1765 4 -35.1765 5 -35.1187 6 -35.1187 7 -35.1187 8 -35.1187 9 -39.4406 10 -39.8867 11 -39.1373 12 -39.1374 13 -39.0666 14 -39.0666 15 -39.0666 16 -39.0666 17 -95.0505 18 -95.0505 19 -95.0505 20 -95.0505 21 -94.9270 22 -94.9270 23 -94.9270 24 -94.9270 25 -93.9671 26 -93.9671 27 -93.6016 28 -93.6016 29 -93.3625 30 -93.3625 31 -93.3625 32 -93.3625 33 -74.4872 34 -74.4872 35 -74.4872 36 -74.4872 37 -74.5130 38 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0.028874 15.16591 2.86651 3.23268 -0.051054 0.041592 -0.028874 24.99213 5.37946 3.18233 -0.051054 -0.041592 -0.028874 13.45711 5.37946 6.16973 0.051054 -0.041592 0.028874 20.02963 5.92118 1.47967 0.084506 -0.008249 0.077217 18.41961 5.92118 7.87239 -0.084506 -0.008249 -0.077217 8.59339 2.32480 7.92274 -0.084506 0.008249 -0.077217 10.20341 2.32480 1.53001 0.084506 0.008249 0.077217 19.42832 2.23119 6.27851 0.002385 0.119944 -0.016791 19.02092 2.23119 3.07356 -0.002385 0.119944 0.016791 9.19470 6.01479 3.12390 -0.002385 -0.119944 0.016791 9.60210 6.01479 6.32885 0.002385 -0.119944 -0.016791 3.56687 3.03670 3.26280 0.016278 0.006046 -0.005933 15.22993 3.03670 6.18995 -0.016278 0.006046 0.005933 25.05615 5.20927 6.13961 -0.016278 -0.006046 0.005933 13.39309 5.20927 3.21245 0.016278 -0.006046 -0.005933 12.03624 -0.00000 7.96378 0.178108 0.000000 0.049934 6.76056 -0.00000 1.48897 -0.178108 0.000000 -0.049934 1.73323 -0.00000 2.26330 0.128592 0.000000 -0.046799 17.06357 -0.00000 7.18946 -0.128592 0.000000 0.046799 0.50916 -0.00000 3.20491 0.046116 0.000000 0.026625 18.28764 -0.00000 6.24784 -0.046116 0.000000 -0.026625 10.65263 -0.00000 7.21348 -0.053184 0.000000 -0.033031 8.14417 -0.00000 2.23927 0.053184 0.000000 0.033031 9.13663 -0.00000 7.61824 0.022034 0.000000 -0.006983 9.66017 -0.00000 1.83451 -0.022034 0.000000 0.006983 4.27862 2.51973 6.90635 -0.013785 -0.019642 0.006249 14.51818 2.51973 2.54640 0.013785 -0.019642 -0.006249 24.34440 5.72624 2.49606 0.013785 0.019642 -0.006249 14.10484 5.72624 6.85600 -0.013785 0.019642 0.006249 3.05270 2.10220 5.99420 -0.006218 -0.049252 -0.015097 15.74410 2.10220 3.45855 0.006218 -0.049252 0.015097 25.57032 6.14377 3.40820 0.006218 0.049252 0.015097 12.87892 6.14377 5.94386 -0.006218 0.049252 -0.015097 21.00798 6.02052 1.32292 -0.034604 -0.006216 -0.012873 17.44126 6.02052 8.02914 0.034604 -0.006216 0.012873 7.61504 2.22546 8.07948 0.034604 0.006216 0.012873 11.18176 2.22546 1.37327 -0.034604 0.006216 -0.012873 19.82769 6.50513 2.24252 0.022502 -0.028348 -0.034489 18.62155 6.50513 7.10954 -0.022502 -0.028348 0.034489 8.79533 1.74084 7.15988 -0.022502 0.028348 0.034489 10.00147 1.74084 2.29287 0.022502 0.028348 -0.034489 20.27219 1.79644 6.03383 0.062741 -0.019486 -0.042390 18.17705 1.79644 3.31823 -0.062741 -0.019486 0.042390 8.35083 6.44954 3.36858 -0.062741 0.019486 0.042390 10.44597 6.44954 6.08418 0.062741 0.019486 -0.042390 19.01374 1.63190 6.93394 -0.039919 -0.053740 0.012814 19.43550 1.63190 2.41812 0.039919 -0.053740 -0.012814 9.60928 6.61407 2.46847 0.039919 0.053740 -0.012814 9.18752 6.61407 6.98428 -0.039919 0.053740 0.012814 3.70127 2.06159 3.17817 -0.002954 -0.008365 -0.008862 15.09553 2.06159 6.27458 0.002954 -0.008365 0.008862 24.92175 6.18439 6.22423 0.002954 0.008365 0.008862 13.52749 6.18439 3.12783 -0.002954 0.008365 -0.008862 22.39141 3.21978 2.65020 -0.023110 0.016614 -0.006249 16.05783 3.21978 6.70186 0.023110 0.016614 0.006249 6.23161 5.02619 6.75221 0.023110 -0.016614 0.006249 12.56519 5.02619 2.70055 -0.023110 -0.016614 -0.006249 12.96893 -0.00000 7.61217 -0.133045 0.000000 0.042356 5.82786 -0.00000 1.84058 0.133045 0.000000 -0.042356 12.07776 -0.00000 8.94779 -0.030056 0.000000 -0.075918 6.71903 -0.00000 0.50497 0.030056 0.000000 0.075918 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2203113583 eV energy without entropy= -676.2203113583 energy(sigma->0) = -676.22031136 d Force = 0.3293332E-02[ 0.313E-02, 0.346E-02] d Energy = 0.3566970E-02-0.274E-03 d Force =-0.1539790E+00[-0.151E+00,-0.157E+00] d Ewald = 0.9605939E+00-0.111E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003567 1 .order -0.003482 -0.003657 -0.003307 (g-gl).g = 0.423E-01 g.g = 0.400E-01 gl.gl = 0.250E-01 g(Force) = 0.393E-01 g(Stress)= 0.707E-03 ortho =-0.310E-02 gamma = 1.69246 trial = 0.10520 opt step = 0.42078 (harmonic = 1.09928) maximal distance =0.02562198 next E = -676.235850 (d E = -0.01911) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3130319E-02 (-0.3770460E+00) number of electron 559.9999853 magnetization augmentation part 35.1149904 magnetization free energy = -0.676222827230E+03 energy without entropy= -0.676222827230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.6462019E-02 (-0.8265633E-02) number of electron 559.9999854 magnetization augmentation part 35.1237483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9757 0.9757 free energy = -0.676229289249E+03 energy without entropy= -0.676229289249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.6583710E-03 (-0.1642193E-03) number of electron 559.9999854 magnetization augmentation part 35.1237483 magnetization free energy = -0.676228630878E+03 energy without entropy= -0.676228630878E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4939 2 -35.4939 3 -35.1731 4 -35.1731 5 -35.1131 6 -35.1131 7 -35.1131 8 -35.1131 9 -39.4400 10 -39.8972 11 -39.1297 12 -39.1298 13 -39.0590 14 -39.0590 15 -39.0590 16 -39.0590 17 -95.0489 18 -95.0489 19 -95.0489 20 -95.0489 21 -94.9245 22 -94.9245 23 -94.9245 24 -94.9245 25 -93.9703 26 -93.9703 27 -93.6082 28 -93.6082 29 -93.3590 30 -93.3591 31 -93.3590 32 -93.3591 33 -74.4783 34 -74.4783 35 -74.4783 36 -74.4783 37 -74.5134 38 -74.5134 39 -74.5134 40 -74.5134 41 -74.5933 42 -74.5933 43 -74.5933 44 -74.5933 45 -74.6892 46 -74.6891 47 -74.6892 48 -74.6891 49 -74.6336 50 -74.6336 51 -74.6336 52 -74.6336 53 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alpha+bet : -7.6160 Fermi energy: -0.2614675069 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2122 2.00000 2 -28.2122 2.00000 3 -27.9088 2.00000 4 -27.9087 2.00000 5 -27.8439 2.00000 6 -27.8439 2.00000 7 -27.8366 2.00000 8 -27.8366 2.00000 9 -23.4914 2.00000 10 -23.4822 2.00000 11 -23.4288 2.00000 12 -23.4258 2.00000 13 -23.3152 2.00000 14 -23.3084 2.00000 15 -23.2598 2.00000 16 -23.2540 2.00000 17 -20.7402 2.00000 18 -20.7329 2.00000 19 -20.4160 2.00000 20 -20.4016 2.00000 21 -19.9605 2.00000 22 -19.9546 2.00000 23 -19.9528 2.00000 24 -19.9385 2.00000 25 -19.8775 2.00000 26 -19.8767 2.00000 27 -19.8663 2.00000 28 -19.8572 2.00000 29 -19.8007 2.00000 30 -19.8002 2.00000 31 -19.7834 2.00000 32 -19.7792 2.00000 33 -19.7368 2.00000 34 -19.7321 2.00000 35 -19.6691 2.00000 36 -19.6679 2.00000 37 -19.5445 2.00000 38 -19.5357 2.00000 39 -19.3325 2.00000 40 -19.2931 2.00000 41 -19.2580 2.00000 42 -19.2512 2.00000 43 -19.2423 2.00000 44 -19.2306 2.00000 45 -19.2273 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2.00000 146 -6.1364 2.00000 147 -5.9793 2.00000 148 -5.9267 2.00000 149 -5.7581 2.00000 150 -5.7371 2.00000 151 -5.5658 2.00000 152 -5.4835 2.00000 153 -5.4505 2.00000 154 -5.4397 2.00000 155 -5.1051 2.00000 156 -5.0301 2.00000 157 -5.0282 2.00000 158 -4.8375 2.00000 159 -4.8259 2.00000 160 -4.7827 2.00000 161 -4.7498 2.00000 162 -4.6124 2.00000 163 -4.5847 2.00000 164 -4.4959 2.00000 165 -4.4880 2.00000 166 -4.4161 2.00000 167 -4.3040 2.00000 168 -4.2574 2.00000 169 -4.0417 2.00000 170 -3.9460 2.00000 171 -3.7599 2.00000 172 -3.7497 2.00000 173 -3.6476 2.00000 174 -3.6464 2.00000 175 -3.6374 2.00000 176 -3.6245 2.00000 177 -3.6206 2.00000 178 -3.5585 2.00000 179 -3.5515 2.00000 180 -3.5096 2.00000 181 -3.4744 2.00000 182 -3.4362 2.00000 183 -3.3835 2.00000 184 -3.3724 2.00000 185 -3.3723 2.00000 186 -3.3448 2.00000 187 -3.3042 2.00000 188 -3.2708 2.00000 189 -3.2543 2.00000 190 -3.1978 2.00000 191 -3.1749 2.00000 192 -3.1733 2.00000 193 -3.1590 2.00000 194 -3.1410 2.00000 195 -3.1056 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7.0528 0.00000 297 7.1564 0.00000 298 7.1875 0.00000 299 7.3021 0.00000 300 7.3254 0.00000 301 7.4400 0.00000 302 7.4493 0.00000 303 7.4563 0.00000 304 7.5280 0.00000 305 7.5544 0.00000 306 7.5787 0.00000 307 7.6325 0.00000 308 7.6329 0.00000 309 7.6713 0.00000 310 7.7061 0.00000 311 7.7672 0.00000 312 7.7954 0.00000 313 7.8218 0.00000 314 7.8532 0.00000 315 7.9092 0.00000 316 7.9565 0.00000 317 7.9669 0.00000 318 7.9796 0.00000 319 7.9832 0.00000 320 7.9993 0.00000 321 8.0059 0.00000 322 8.0258 0.00000 323 8.1352 0.00000 324 8.1754 0.00000 325 8.1818 0.00000 326 8.1901 0.00000 327 8.2267 0.00000 328 8.2533 0.00000 329 8.2564 0.00000 330 8.4128 0.00000 331 8.4483 0.00000 332 8.4589 0.00000 333 8.4700 0.00000 334 8.4877 0.00000 335 8.5649 0.00000 336 8.5730 0.00000 337 8.5799 0.00000 338 8.6185 0.00000 339 8.6203 0.00000 340 8.6437 0.00000 341 8.6901 0.00000 342 8.7105 0.00000 343 8.7340 0.00000 344 8.7370 0.00000 345 8.7939 0.00000 346 8.8443 0.00000 347 8.8467 0.00000 348 8.8493 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-0.093827 6.72111 -0.00000 0.50359 0.030734 0.000000 0.093827 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2286308780 eV energy without entropy= -676.2286308780 energy(sigma->0) = -676.22863088 d Force = 0.7899210E-02[ 0.641E-02, 0.939E-02] d Energy = 0.8319520E-02-0.420E-03 d Force =-0.4284770E+00[-0.401E+00,-0.456E+00] d Ewald = 0.2918560E+01-0.335E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1836850E-01 (-0.1499473E+01) number of electron 559.9999831 magnetization augmentation part 35.1049580 magnetization free energy = -0.676210920747E+03 energy without entropy= -0.676210920747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.2587968E-01 (-0.3298663E-01) number of electron 559.9999831 magnetization augmentation part 35.1224935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9561 0.9561 free energy = -0.676236800423E+03 energy without entropy= -0.676236800423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2145364E-02 (-0.6886601E-03) number of electron 559.9999831 magnetization augmentation part 35.1267181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4368 0.9937 1.8800 free energy = -0.676234655059E+03 energy without entropy= -0.676234655059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1909877E-03 (-0.5736643E-03) number of electron 559.9999831 magnetization augmentation part 35.1267181 magnetization free energy = -0.676234464071E+03 energy without entropy= -0.676234464071E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4930 2 -35.4930 3 -35.1741 4 -35.1741 5 -35.1042 6 -35.1042 7 -35.1042 8 -35.1042 9 -39.4407 10 -39.9308 11 -39.1119 12 -39.1119 13 -39.0402 14 -39.0402 15 -39.0402 16 -39.0402 17 -95.0482 18 -95.0483 19 -95.0482 20 -95.0483 21 -94.9261 22 -94.9260 23 -94.9261 24 -94.9260 25 -93.9734 26 -93.9734 27 -93.6259 28 -93.6259 29 -93.3524 30 -93.3524 31 -93.3524 32 -93.3524 33 -74.4609 34 -74.4608 35 -74.4609 36 -74.4608 37 -74.5052 38 -74.5053 39 -74.5052 40 -74.5053 41 -74.5856 42 -74.5856 43 -74.5856 44 -74.5856 45 -74.7023 46 -74.7023 47 -74.7023 48 -74.7023 49 -74.6559 50 -74.6559 51 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8.8532 0.00000 348 8.8589 0.00000 349 8.9128 0.00000 350 8.9266 0.00000 351 8.9397 0.00000 352 8.9625 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2105 2.00000 2 -28.2105 2.00000 3 -27.9095 2.00000 4 -27.9095 2.00000 5 -27.8346 2.00000 6 -27.8346 2.00000 7 -27.8273 2.00000 8 -27.8273 2.00000 9 -23.4896 2.00000 10 -23.4822 2.00000 11 -23.4282 2.00000 12 -23.4236 2.00000 13 -23.3182 2.00000 14 -23.3101 2.00000 15 -23.2621 2.00000 16 -23.2574 2.00000 17 -20.7285 2.00000 18 -20.7212 2.00000 19 -20.4018 2.00000 20 -20.3870 2.00000 21 -19.9672 2.00000 22 -19.9468 2.00000 23 -19.9256 2.00000 24 -19.9251 2.00000 25 -19.8866 2.00000 26 -19.8718 2.00000 27 -19.8303 2.00000 28 -19.8303 2.00000 29 -19.7844 2.00000 30 -19.7832 2.00000 31 -19.7750 2.00000 32 -19.7712 2.00000 33 -19.7154 2.00000 34 -19.7148 2.00000 35 -19.6587 2.00000 36 -19.6586 2.00000 37 -19.5351 2.00000 38 -19.5293 2.00000 39 -19.3385 2.00000 40 -19.3033 2.00000 41 -19.2675 2.00000 42 -19.2485 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0.144E-10 0.305E-10 -.131E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27149 -0.00000 3.94665 -0.020253 -0.000000 -0.014182 5.53489 -0.00000 5.48871 0.020253 -0.000000 0.014182 2.96183 -0.00000 8.89597 0.008563 -0.000000 -0.023936 15.84455 -0.00000 0.53940 -0.008563 -0.000000 0.023936 22.73712 5.05185 7.97753 -0.002063 -0.005300 -0.009268 15.73873 5.05185 1.34339 0.002063 -0.005300 0.009268 5.90399 3.18198 1.40061 0.002063 0.005300 0.009268 12.90239 3.18198 8.03475 -0.002063 0.005300 -0.009268 9.40319 -0.00000 4.71768 -0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.48582 4.11691 4.74629 -0.000000 -0.000000 0.000000 14.32056 4.11691 4.68907 -0.000000 -0.000000 0.000000 19.45570 4.09224 2.26386 -0.003096 0.016525 -0.006769 19.02015 4.09224 7.05706 0.003096 0.016525 0.006769 9.18542 4.14158 7.11428 0.003096 -0.016525 0.006769 9.62096 4.14158 2.32108 -0.003096 -0.016525 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-0.025836 12.08111 -0.00000 8.93454 -0.031290 -0.000000 -0.129686 6.72527 -0.00000 0.50083 0.031290 -0.000000 0.129686 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2344640714 eV energy without entropy= -676.2344640714 energy(sigma->0) = -676.23446407 d Force = 0.3062644E-02[-0.670E-02, 0.128E-01] d Energy = 0.5833193E-02-0.277E-02 d Force =-0.7036540E+00[-0.596E+00,-0.811E+00] d Ewald = 0.6003091E+01-0.671E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3183006E-02 (-0.1698362E+00) number of electron 559.9999837 magnetization augmentation part 35.1332056 magnetization free energy = -0.676231472053E+03 energy without entropy= -0.676231472053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3017826E-02 (-0.3728754E-02) number of electron 559.9999837 magnetization augmentation part 35.1262073 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8929 0.8929 free energy = -0.676234489879E+03 energy without entropy= -0.676234489879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.3037475E-03 (-0.6169445E-04) number of electron 559.9999837 magnetization augmentation part 35.1262073 magnetization free energy = -0.676234186131E+03 energy without entropy= -0.676234186131E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4968 2 -35.4968 3 -35.1787 4 -35.1787 5 -35.1065 6 -35.1065 7 -35.1065 8 -35.1065 9 -39.4422 10 -39.9324 11 -39.1145 12 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15.10100 2.05596 6.26301 0.006149 -0.018730 0.014366 24.93383 6.18059 6.20733 0.006149 0.018730 0.014366 13.53605 6.18059 3.12058 -0.006149 0.018730 -0.014366 22.40594 3.21382 2.63671 -0.056184 0.017316 -0.027964 16.06394 3.21382 6.69119 0.056184 0.017316 0.027964 6.23111 5.02273 6.74687 0.056184 -0.017316 0.027964 12.57312 5.02273 2.69240 -0.056184 -0.017316 -0.027964 12.97587 -0.00000 7.60545 -0.106128 -0.000000 0.030023 5.82836 -0.00000 1.83382 0.106128 -0.000000 -0.030023 12.08036 -0.00000 8.93751 -0.030567 -0.000000 -0.118114 6.72387 -0.00000 0.50176 0.030567 -0.000000 0.118114 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2341861313 eV energy without entropy= -676.2341861313 energy(sigma->0) = -676.23418613 d Force = 0.5045877E-03[-0.125E-02, 0.226E-02] d Energy =-0.2779401E-03 0.783E-03 d Force = 0.2045541E+00[ 0.217E+00, 0.192E+00] d Ewald =-0.2050251E+01 0.225E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4219406E-02 (-0.2610002E+00) number of electron 559.9999832 magnetization augmentation part 35.1220802 magnetization free energy = -0.676238709285E+03 energy without entropy= -0.676238709285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.5477914E-02 (-0.6430989E-02) number of electron 559.9999832 magnetization augmentation part 35.1213545 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0004 1.0004 free energy = -0.676244187198E+03 energy without entropy= -0.676244187198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.4966709E-03 (-0.1372329E-03) number of electron 559.9999832 magnetization augmentation part 35.1213545 magnetization free energy = -0.676243690528E+03 energy without entropy= -0.676243690528E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4943 2 -35.4943 3 -35.1753 4 -35.1753 5 -35.1059 6 -35.1059 7 -35.1059 8 -35.1059 9 -39.4315 10 -39.9257 11 -39.1205 12 -39.1205 13 -39.0440 14 -39.0439 15 -39.0440 16 -39.0439 17 -95.0498 18 -95.0498 19 -95.0498 20 -95.0498 21 -94.9266 22 -94.9266 23 -94.9266 24 -94.9266 25 -93.9754 26 -93.9754 27 -93.6207 28 -93.6207 29 -93.3534 30 -93.3534 31 -93.3534 32 -93.3534 33 -74.4699 34 -74.4699 35 -74.4699 36 -74.4699 37 -74.5239 38 -74.5239 39 -74.5239 40 -74.5239 41 -74.5831 42 -74.5831 43 -74.5831 44 -74.5831 45 -74.6788 46 -74.6788 47 -74.6788 48 -74.6788 49 -74.6394 50 -74.6394 51 -74.6394 52 -74.6394 53 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27200 -0.00000 3.94650 -0.022261 -0.000000 -0.016111 5.53570 -0.00000 5.48930 0.022261 -0.000000 0.016111 2.96190 -0.00000 8.89619 0.003437 -0.000000 -0.025276 15.84579 -0.00000 0.53961 -0.003437 -0.000000 0.025276 22.73878 5.05228 7.97764 -0.002570 -0.006173 -0.008193 15.73988 5.05228 1.34345 0.002570 -0.006173 0.008193 5.90440 3.18237 1.40080 0.002570 0.006173 0.008193 12.90330 3.18237 8.03499 -0.002570 0.006173 -0.008193 9.40385 -0.00000 4.71790 0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 0.000000 4.48610 4.11733 4.74657 0.000000 -0.000000 0.000000 14.32159 4.11733 4.68922 0.000000 -0.000000 0.000000 19.45713 4.09261 2.26385 -0.006453 0.017560 -0.004959 19.02154 4.09261 7.05724 0.006453 0.017560 0.004959 9.18605 4.14204 7.11459 0.006453 -0.017560 0.004959 9.62164 4.14204 2.32121 -0.006453 -0.017560 -0.004959 21.13908 5.45686 4.83891 -0.003289 0.035308 -0.013475 17.33959 5.45686 4.48218 0.003289 0.035308 0.013475 7.50410 2.77779 4.53953 0.003289 -0.035308 0.013475 11.30359 2.77779 4.89626 -0.003289 -0.035308 -0.013475 16.85966 2.75266 9.28794 0.059746 0.021096 -0.008932 21.61901 2.75266 0.03316 -0.059746 0.021096 0.008932 11.78352 5.48199 0.09051 -0.059746 -0.021096 0.008932 7.02417 5.48199 9.34529 0.059746 -0.021096 -0.008932 3.93320 -0.00000 2.59976 -0.008253 -0.000000 0.007792 14.87449 -0.00000 6.83604 0.008253 -0.000000 -0.007792 2.11257 -0.00000 5.85753 -0.005516 -0.000000 -0.043666 16.69512 -0.00000 3.57827 0.005516 -0.000000 0.043666 23.07997 6.46893 1.15954 -0.009149 -0.008625 0.005688 15.39869 6.46893 8.16155 0.009149 -0.008625 -0.005688 5.56321 1.76572 8.21890 0.009149 0.008625 -0.005688 13.24449 1.76572 1.21689 -0.009149 0.008625 0.005688 20.28559 3.78677 8.63424 0.001712 -0.010104 0.006546 18.19307 3.78677 0.68685 -0.001712 -0.010104 -0.006546 8.35759 4.44788 0.74420 -0.001712 0.010104 -0.006546 10.45011 4.44788 8.69159 0.001712 0.010104 0.006546 20.70572 4.42835 3.88110 0.009039 -0.013427 0.008590 17.77294 4.42835 5.43999 -0.009039 -0.013427 -0.008590 7.93746 3.80630 5.49734 -0.009039 0.013427 -0.008590 10.87024 3.80630 3.93846 0.009039 0.013427 0.008590 20.59635 5.17010 6.19157 -0.010463 -0.001200 -0.017936 17.88232 5.17010 3.12953 0.010463 -0.001200 0.017936 8.04683 3.06455 3.18688 0.010463 0.001200 0.017936 10.76086 3.06455 6.24892 -0.010463 0.001200 -0.017936 20.70798 6.81755 4.38937 -0.043347 0.056048 -0.033077 17.77068 6.81755 4.93172 0.043347 0.056048 0.033077 7.93520 1.41710 4.98907 0.043347 -0.056048 0.033077 10.87250 1.41710 4.44672 -0.043347 -0.056048 -0.033077 20.23799 1.40424 9.16712 0.004481 -0.003640 -0.009219 18.24068 1.40424 0.15397 -0.004481 -0.003640 0.009219 8.40519 6.83041 0.21132 -0.004481 0.003640 0.009219 10.40250 6.83041 9.22448 0.004481 0.003640 -0.009219 21.10251 3.07619 1.40439 0.011136 -0.054137 -0.003012 17.37616 3.07619 7.91671 -0.011136 -0.054137 0.003012 7.54067 5.15846 7.97406 -0.011136 0.054137 0.003012 11.26702 5.15846 1.46174 0.011136 0.054137 -0.003012 22.62891 5.49833 4.91987 0.030707 -0.021507 -0.014072 15.84976 5.49833 4.40122 -0.030707 -0.021507 0.014072 6.01427 2.73632 4.45858 -0.030707 0.021507 0.014072 12.79342 2.73632 4.97722 0.030707 0.021507 -0.014072 3.41934 2.70818 0.15409 0.007345 -0.009845 0.003264 15.38836 2.70818 9.28171 -0.007345 -0.009845 -0.003264 25.22384 5.52648 9.22436 -0.007345 0.009845 -0.003264 13.25482 5.52648 0.09673 0.007345 0.009845 0.003264 0.76293 -0.00000 2.25499 0.026893 -0.000000 -0.019134 18.04477 -0.00000 7.18080 -0.026893 -0.000000 0.019134 9.72478 -0.00000 6.80997 0.011776 -0.000000 -0.000253 9.08291 -0.00000 2.62582 -0.011776 -0.000000 0.000253 3.63155 2.86348 6.21542 -0.013943 -0.047156 -0.003877 15.17614 2.86348 3.22038 0.013943 -0.047156 0.003877 25.01162 5.37117 3.16303 0.013943 0.047156 0.003877 13.46704 5.37117 6.15806 -0.013943 0.047156 -0.003877 20.05809 5.91536 1.47909 0.023876 -0.027535 0.033247 18.42058 5.91536 7.84200 -0.023876 -0.027535 -0.033247 8.58509 2.31929 7.89935 -0.023876 0.027535 -0.033247 10.22260 2.31929 1.53644 0.023876 0.027535 0.033247 19.44781 2.22508 6.26637 0.030747 -0.015469 0.007357 19.03085 2.22508 3.05472 -0.030747 -0.015469 -0.007357 9.19537 6.00957 3.11207 -0.030747 0.015469 -0.007357 9.61232 6.00957 6.32372 0.030747 0.015469 0.007357 3.56772 3.02911 3.26043 0.016801 0.009560 -0.006490 15.23998 3.02911 6.17536 -0.016801 0.009560 0.006490 25.07546 5.20554 6.11801 -0.016801 -0.009560 0.006490 13.40320 5.20554 3.20308 0.016801 -0.009560 -0.006490 12.04687 -0.00000 7.95081 0.021298 -0.000000 0.026149 6.76082 -0.00000 1.48498 -0.021298 -0.000000 -0.026149 1.75648 -0.00000 2.24070 0.034538 -0.000000 -0.083377 17.05122 -0.00000 7.19510 -0.034538 -0.000000 0.083377 0.56649 -0.00000 3.21445 -0.001400 -0.000000 0.012905 18.24120 -0.00000 6.22135 0.001400 -0.000000 -0.012905 10.66678 -0.00000 7.18468 0.001118 -0.000000 0.001511 8.14092 -0.00000 2.25112 -0.001118 -0.000000 -0.001511 9.15925 -0.00000 7.60405 0.023352 -0.000000 -0.025395 9.64844 -0.00000 1.83175 -0.023352 -0.000000 0.025395 4.27872 2.51524 6.90255 -0.030857 -0.022334 -0.003319 14.52897 2.51524 2.53324 0.030857 -0.022334 0.003319 24.36446 5.71941 2.47589 0.030857 0.022334 0.003319 14.11421 5.71941 6.84520 -0.030857 0.022334 -0.003319 3.04965 2.09909 5.98745 0.075990 0.040753 0.018576 15.75805 2.09909 3.44835 -0.075990 0.040753 -0.018576 25.59353 6.13556 3.39099 -0.075990 -0.040753 -0.018576 12.88513 6.13556 5.93010 0.075990 -0.040753 0.018576 21.03282 6.00941 1.30651 -0.001078 0.006194 0.006129 17.44584 6.00941 8.01458 0.001078 0.006194 -0.006129 7.61036 2.22524 8.07193 0.001078 -0.006194 -0.006129 11.19734 2.22524 1.36386 -0.001078 -0.006194 0.006129 19.86744 6.49613 2.24637 0.048063 -0.021310 -0.016325 18.61123 6.49613 7.07472 -0.048063 -0.021310 0.016325 8.77574 1.73852 7.13208 -0.048063 0.021310 0.016325 10.03195 1.73852 2.30372 0.048063 0.021310 -0.016325 20.28552 1.78905 5.99860 0.021506 0.025444 -0.030749 18.19314 1.78905 3.32250 -0.021506 0.025444 0.030749 8.35766 6.44560 3.37985 -0.021506 -0.025444 0.030749 10.45003 6.44560 6.05595 0.021506 -0.025444 -0.030749 19.04736 1.61593 6.92364 -0.035229 -0.008091 -0.039498 19.43131 1.61593 2.39746 0.035229 -0.008091 0.039498 9.59582 6.61872 2.45481 0.035229 0.008091 0.039498 9.21187 6.61872 6.98099 -0.035229 0.008091 -0.039498 3.70400 2.05419 3.17575 -0.008315 -0.000899 -0.013050 15.10369 2.05419 6.26005 0.008315 -0.000899 0.013050 24.93917 6.18046 6.20270 0.008315 0.000899 0.013050 13.53949 6.18046 3.11840 -0.008315 0.000899 -0.013050 22.41117 3.21254 2.63236 -0.018499 0.008384 -0.005250 16.06749 3.21254 6.68873 0.018499 0.008384 0.005250 6.23201 5.02211 6.74608 0.018499 -0.008384 0.005250 12.57569 5.02211 2.68972 -0.018499 -0.008384 -0.005250 12.97757 -0.00000 7.60435 -0.008997 -0.000000 0.005511 5.83013 -0.00000 1.83145 0.008997 -0.000000 -0.005511 12.08152 -0.00000 8.93356 -0.016828 -0.000000 -0.018719 6.72617 -0.00000 0.50224 0.016828 -0.000000 0.018719 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2436905276 eV energy without entropy= -676.2436905276 energy(sigma->0) = -676.24369053 d Force = 0.9362388E-02[ 0.461E-02, 0.141E-01] d Energy = 0.9504396E-02-0.142E-03 d Force = 0.1764572E+01[ 0.175E+01, 0.178E+01] d Ewald = 0.2301538E+01-0.537E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009504 1 .order -0.009506 -0.013876 -0.005136 (g-gl).g = 0.378E-01 g.g = 0.517E-01 gl.gl = 0.400E-01 g(Force) = 0.505E-01 g(Stress)= 0.124E-02 ortho = 0.355E-02 gamma = 0.94404 trial = 0.25205 opt step = 0.40018 (harmonic = 0.40018) maximal distance =0.02285964 next E = -676.245202 (d E = -0.01102) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6275605E-03 (-0.8639488E-01) number of electron 559.9999831 magnetization augmentation part 35.1203825 magnetization free energy = -0.676243559638E+03 energy without entropy= -0.676243559638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1514541E-02 (-0.1932736E-02) number of electron 559.9999831 magnetization augmentation part 35.1198297 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1071 1.1071 free energy = -0.676245074179E+03 energy without entropy= -0.676245074179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1158943E-03 (-0.4950171E-04) number of electron 559.9999831 magnetization augmentation part 35.1198297 magnetization free energy = -0.676244958285E+03 energy without entropy= -0.676244958285E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4953 2 -35.4953 3 -35.1735 4 -35.1735 5 -35.1074 6 -35.1074 7 -35.1074 8 -35.1074 9 -39.4189 10 -39.9203 11 -39.1282 12 -39.1282 13 -39.0410 14 -39.0410 15 -39.0410 16 -39.0410 17 -95.0540 18 -95.0540 19 -95.0540 20 -95.0540 21 -94.9259 22 -94.9259 23 -94.9259 24 -94.9259 25 -93.9774 26 -93.9774 27 -93.6195 28 -93.6195 29 -93.3536 30 -93.3536 31 -93.3536 32 -93.3536 33 -74.4695 34 -74.4695 35 -74.4695 36 -74.4695 37 -74.5291 38 -74.5291 39 -74.5291 40 -74.5291 41 -74.5788 42 -74.5788 43 -74.5788 44 -74.5788 45 -74.6712 46 -74.6712 47 -74.6712 48 -74.6712 49 -74.6329 50 -74.6329 51 -74.6329 52 -74.6329 53 -74.5905 54 -74.5905 55 -74.5905 56 -74.5905 57 -74.6403 58 -74.6403 59 -74.6403 60 -74.6403 61 -74.2640 62 -74.2640 63 -74.2640 64 -74.2640 65 -75.9909 66 -75.9909 67 -75.5491 68 -75.5491 69 -75.2765 70 -75.2765 71 -75.2765 72 -75.2765 73 -74.9348 74 -74.9348 75 -74.9348 76 -74.9348 77 -75.2172 78 -75.2172 79 -75.2172 80 -75.2172 81 -75.1232 82 -75.1231 83 -75.1232 84 -75.1231 85 -75.2847 86 -75.2847 87 -39.1189 88 -39.1189 89 -39.7380 90 -39.7380 91 -38.2883 92 -38.2883 93 -39.6792 94 -39.6792 95 -38.3430 96 -38.3430 97 -38.3430 98 -38.3430 99 -38.8849 100 -38.8851 101 -38.8849 102 -38.8851 103 -38.2050 104 -38.2049 105 -38.2050 106 -38.2049 107 -38.7794 108 -38.7795 109 -38.7794 110 -38.7795 111 -38.8231 112 -38.8233 113 -38.8231 114 -38.8233 115 -38.8846 116 -38.8847 117 -38.8846 118 -38.8847 119 -38.6469 120 -38.6470 121 -38.6469 122 -38.6470 123 -38.3381 124 -38.3380 125 -38.3381 126 -38.3380 127 -38.7353 128 -38.7353 129 -38.8801 130 -38.8801 E-fermi : -0.2667 XC(G=0): -8.4776 alpha+bet : -7.6194 Fermi energy: -0.2666903401 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2134 2.00000 2 -28.2134 2.00000 3 -27.9093 2.00000 4 -27.9093 2.00000 5 -27.8382 2.00000 6 -27.8382 2.00000 7 -27.8309 2.00000 8 -27.8308 2.00000 9 -23.4708 2.00000 10 -23.4618 2.00000 11 -23.4085 2.00000 12 -23.4057 2.00000 13 -23.3183 2.00000 14 -23.3115 2.00000 15 -23.2640 2.00000 16 -23.2582 2.00000 17 -20.6825 2.00000 18 -20.6749 2.00000 19 -20.4146 2.00000 20 -20.4000 2.00000 21 -19.9450 2.00000 22 -19.9413 2.00000 23 -19.9389 2.00000 24 -19.9227 2.00000 25 -19.8643 2.00000 26 -19.8626 2.00000 27 -19.8533 2.00000 28 -19.8437 2.00000 29 -19.8165 2.00000 30 -19.8148 2.00000 31 -19.7688 2.00000 32 -19.7645 2.00000 33 -19.7220 2.00000 34 -19.7181 2.00000 35 -19.6738 2.00000 36 -19.6716 2.00000 37 -19.5531 2.00000 38 -19.5439 2.00000 39 -19.3168 2.00000 40 -19.2902 2.00000 41 -19.2574 2.00000 42 -19.2542 2.00000 43 -19.2219 2.00000 44 -19.2165 2.00000 45 -19.2077 2.00000 46 -19.2039 2.00000 47 -19.1938 2.00000 48 -19.1602 2.00000 49 -19.1595 2.00000 50 -19.1436 2.00000 51 -19.1342 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17.34163 5.45470 4.48071 0.087188 0.078754 -0.009711 7.50458 2.77883 4.53905 0.087188 -0.078754 -0.009711 11.30515 2.77883 4.89471 -0.087188 -0.078754 0.009711 16.86122 2.75301 9.28606 0.099166 -0.010234 0.007951 21.62261 2.75301 0.03102 -0.099166 -0.010234 -0.007951 11.78556 5.48053 0.08936 -0.099166 0.010234 -0.007951 7.02417 5.48053 9.34440 0.099166 0.010234 0.007951 3.93475 -0.00000 2.59816 -0.012408 -0.000000 0.010769 14.87498 -0.00000 6.83560 0.012408 -0.000000 -0.010769 2.11320 -0.00000 5.85514 -0.007846 -0.000000 -0.046912 16.69652 -0.00000 3.57862 0.007846 -0.000000 0.046912 23.08505 6.46815 1.15661 -0.008517 -0.010477 0.005347 15.39878 6.46815 8.16048 0.008517 -0.010477 -0.005347 5.56173 1.76538 8.21881 0.008517 0.010477 -0.005347 13.24800 1.76538 1.21495 -0.008517 0.010477 0.005347 20.28742 3.78692 8.63225 -0.000927 -0.006187 0.005727 18.19641 3.78692 0.68484 0.000927 -0.006187 -0.005727 8.35936 4.44661 0.74317 0.000927 0.006187 -0.005727 10.45037 4.44661 8.69058 -0.000927 0.006187 0.005727 20.70807 4.42583 3.87874 0.024495 -0.001870 0.028260 17.77576 4.42583 5.43835 -0.024495 -0.001870 -0.028260 7.93871 3.80770 5.49668 -0.024495 0.001870 -0.028260 10.87102 3.80770 3.93708 0.024495 0.001870 0.028260 20.59866 5.16854 6.19018 0.015102 0.007292 -0.071692 17.88516 5.16854 3.12691 -0.015102 0.007292 0.071692 8.04811 3.06500 3.18524 -0.015102 -0.007292 0.071692 10.76162 3.06500 6.24852 0.015102 -0.007292 -0.071692 20.71034 6.81662 4.38633 -0.023113 -0.004021 -0.019051 17.77348 6.81662 4.93076 0.023113 -0.004021 0.019051 7.93643 1.41692 4.98909 0.023113 0.004021 0.019051 10.87330 1.41692 4.44466 -0.023113 0.004021 -0.019051 20.24042 1.40370 9.16477 0.011982 0.024974 -0.000599 18.24340 1.40370 0.15232 -0.011982 0.024974 0.000599 8.40636 6.82983 0.21066 -0.011982 -0.024974 0.000599 10.40337 6.82983 9.22310 0.011982 -0.024974 -0.000599 21.10641 3.07647 1.40225 0.011719 -0.053810 0.002752 17.37741 3.07647 7.91484 -0.011719 -0.053810 -0.002752 7.54036 5.15707 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18.42090 5.91502 7.83744 -0.012744 -0.062115 0.011525 8.58385 2.31851 7.89577 -0.012744 0.062115 0.011525 10.22588 2.31851 1.53798 0.012744 0.062115 -0.011525 19.45140 2.22467 6.26467 0.017449 -0.062237 0.039998 19.03243 2.22467 3.05242 -0.017449 -0.062237 -0.039998 9.19538 6.00886 3.11075 -0.017449 0.062237 -0.039998 9.61435 6.00886 6.32300 0.017449 0.062237 0.039998 3.56822 3.02831 3.26034 -0.004790 0.005918 -0.022257 15.24151 3.02831 6.17342 0.004790 0.005918 0.022257 25.07856 5.20523 6.11508 0.004790 -0.005918 0.022257 13.40527 5.20523 3.20200 -0.004790 -0.005918 -0.022257 12.04949 -0.00000 7.94985 -0.050061 -0.000000 -0.018952 6.76024 -0.00000 1.48391 0.050061 -0.000000 0.018952 1.76050 -0.00000 2.23712 -0.012933 -0.000000 -0.088589 17.04922 -0.00000 7.19664 0.012933 -0.000000 0.088589 0.57472 -0.00000 3.21665 0.007159 -0.000000 -0.060871 18.23501 -0.00000 6.21710 -0.007159 -0.000000 0.060871 10.66917 -0.00000 7.18083 -0.007193 -0.000000 0.000235 8.14056 -0.00000 2.25293 0.007193 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5.99361 0.013764 0.032534 -0.027237 18.19572 1.78819 3.32348 -0.013764 0.032534 0.027237 8.35867 6.44535 3.38182 -0.013764 -0.032534 0.027237 10.45106 6.44535 6.05194 0.013764 -0.032534 -0.027237 19.05231 1.61339 6.92257 -0.015460 0.024783 -0.075671 19.43152 1.61339 2.39451 0.015460 0.024783 0.075671 9.59447 6.62014 2.45285 0.015460 -0.024783 0.075671 9.21526 6.62014 6.98091 -0.015460 -0.024783 -0.075671 3.70446 2.05316 3.17545 -0.009780 0.007695 -0.012114 15.10527 2.05316 6.25831 0.009780 0.007695 0.012114 24.94232 6.18038 6.19997 0.009780 -0.007695 0.012114 13.54151 6.18038 3.11711 -0.009780 -0.007695 -0.012114 22.41425 3.21180 2.62981 0.003921 0.002553 0.008150 16.06958 3.21180 6.68728 -0.003921 0.002553 -0.008150 6.23253 5.02174 6.74562 -0.003921 -0.002553 -0.008150 12.57720 5.02174 2.68814 0.003921 -0.002553 0.008150 12.97856 -0.00000 7.60370 0.049251 -0.000000 -0.009045 5.83117 -0.00000 1.83006 -0.049251 -0.000000 0.009045 12.08221 -0.00000 8.93124 -0.008133 -0.000000 0.040670 6.72752 -0.00000 0.50252 0.008133 -0.000000 -0.040670 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2449582852 eV energy without entropy= -676.2449582852 energy(sigma->0) = -676.24495829 d Force = 0.1113494E-02[-0.481E-03, 0.271E-02] d Energy = 0.1267758E-02-0.154E-03 d Force = 0.1026006E+01[ 0.102E+01, 0.103E+01] d Ewald = 0.1342774E+01-0.317E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2443756E-02 (-0.9751185E-01) number of electron 559.9999831 magnetization augmentation part 35.1230867 magnetization free energy = -0.676247517935E+03 energy without entropy= -0.676247517935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1630819E-02 (-0.2151222E-02) number of electron 559.9999831 magnetization augmentation part 35.1192056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0647 1.0647 free energy = -0.676249148754E+03 energy without entropy= -0.676249148754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.1847342E-03 (-0.3902966E-04) number of electron 559.9999831 magnetization augmentation part 35.1192056 magnetization free energy = -0.676248964020E+03 energy without entropy= -0.676248964020E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4977 2 -35.4977 3 -35.1723 4 -35.1723 5 -35.1084 6 -35.1084 7 -35.1084 8 -35.1084 9 -39.4155 10 -39.9223 11 -39.1308 12 -39.1308 13 -39.0425 14 -39.0425 15 -39.0425 16 -39.0425 17 -95.0578 18 -95.0578 19 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1.30156 0.023339 0.008265 0.007355 17.45058 6.00674 8.01043 -0.023339 0.008265 -0.007355 7.61050 2.22521 8.07003 -0.023339 -0.008265 -0.007355 11.20381 2.22521 1.36115 0.023339 -0.008265 0.007355 19.88384 6.49334 2.24660 0.042364 0.012001 0.031232 18.61063 6.49334 7.06539 -0.042364 0.012001 -0.031232 8.77055 1.73861 7.12499 -0.042364 -0.012001 -0.031232 10.04375 1.73861 2.30619 0.042364 -0.012001 0.031232 20.29374 1.78767 5.98773 0.010258 0.029214 -0.020926 18.20073 1.78767 3.32426 -0.010258 0.029214 0.020926 8.36065 6.44428 3.38385 -0.010258 -0.029214 0.020926 10.45365 6.44428 6.04733 0.010258 -0.029214 -0.020926 19.05964 1.61115 6.91992 -0.016310 0.011222 -0.068164 19.43483 1.61115 2.39207 0.016310 0.011222 0.068164 9.59475 6.62080 2.45167 0.016310 -0.011222 0.068164 9.21956 6.62080 6.97951 -0.016310 -0.011222 -0.068164 3.70524 2.05213 3.17488 -0.010156 0.013598 -0.012004 15.10906 2.05213 6.25630 0.010156 0.013598 0.012004 24.94914 6.17982 6.19671 0.010156 -0.013598 0.012004 13.54532 6.17982 3.11528 -0.010156 -0.013598 -0.012004 22.42065 3.21091 2.62673 0.020607 -0.001174 0.017489 16.07382 3.21091 6.68526 -0.020607 -0.001174 -0.017489 6.23374 5.02104 6.74485 -0.020607 0.001174 -0.017489 12.58057 5.02104 2.68632 0.020607 0.001174 0.017489 12.98195 -0.00000 7.60254 0.058247 -0.000000 -0.007965 5.83235 -0.00000 1.82864 -0.058247 -0.000000 0.007965 12.08434 -0.00000 8.92914 -0.002629 -0.000000 0.063788 6.72997 -0.00000 0.50204 0.002629 -0.000000 -0.063788 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2489640198 eV energy without entropy= -676.2489640198 energy(sigma->0) = -676.24896402 d Force = 0.3581741E-02[ 0.283E-02, 0.433E-02] d Energy = 0.4005735E-02-0.424E-03 d Force =-0.5653879E+00[-0.562E+00,-0.569E+00] d Ewald =-0.5753368E+00 0.995E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004006 1 .order -0.004169 -0.004963 -0.003376 (g-gl).g = 0.266E-01 g.g = 0.180E-01 gl.gl = 0.517E-01 g(Force) = 0.170E-01 g(Stress)= 0.974E-03 ortho =-0.769E-03 gamma = 0.51470 trial = 0.28168 opt step = 0.88068 (harmonic = 0.88068) maximal distance =0.02619730 next E = -676.252717 (d E = -0.00776) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4525463E-02 (-0.4426038E+00) number of electron 559.9999832 magnetization augmentation part 35.1264744 magnetization free energy = -0.676244623290E+03 energy without entropy= -0.676244623290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.7472005E-02 (-0.9808388E-02) number of electron 559.9999832 magnetization augmentation part 35.1185200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0555 1.0555 free energy = -0.676252095296E+03 energy without entropy= -0.676252095296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.8983587E-03 (-0.1963811E-03) number of electron 559.9999832 magnetization augmentation part 35.1185200 magnetization free energy = -0.676251196937E+03 energy without entropy= -0.676251196937E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5008 2 -35.5008 3 -35.1688 4 -35.1688 5 -35.1071 6 -35.1071 7 -35.1071 8 -35.1071 9 -39.4186 10 -39.9324 11 -39.1285 12 -39.1286 13 -39.0494 14 -39.0494 15 -39.0494 16 -39.0494 17 -95.0664 18 -95.0664 19 -95.0664 20 -95.0664 21 -94.9266 22 -94.9266 23 -94.9266 24 -94.9266 25 -93.9810 26 -93.9810 27 -93.6141 28 -93.6141 29 -93.3527 30 -93.3528 31 -93.3527 32 -93.3528 33 -74.4918 34 -74.4918 35 -74.4918 36 -74.4918 37 -74.5331 38 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2.00000 237 -1.6441 2.00000 238 -1.6307 2.00000 239 -1.5121 2.00000 240 -1.5019 2.00000 241 -1.5007 2.00000 242 -1.4800 2.00000 243 -1.4175 2.00000 244 -1.3882 2.00000 245 -1.3447 2.00000 246 -1.2881 2.00000 247 -1.2812 2.00000 248 -1.2716 2.00000 249 -1.2219 2.00000 250 -1.2127 2.00000 251 -1.1961 2.00000 252 -1.1637 2.00000 253 -1.1593 2.00000 254 -1.1524 2.00000 255 -1.1375 2.00000 256 -1.1291 2.00000 257 -1.0829 2.00000 258 -1.0725 2.00000 259 -1.0657 2.00000 260 -1.0476 2.00000 261 -1.0403 2.00000 262 -1.0314 2.00000 263 -1.0171 2.00000 264 -1.0122 2.00000 265 -0.9698 2.00000 266 -0.9695 2.00000 267 -0.9385 2.00000 268 -0.9289 2.00000 269 -0.9077 2.00000 270 -0.9021 2.00000 271 -0.8939 2.00000 272 -0.8880 2.00000 273 -0.8642 2.00000 274 -0.8461 2.00000 275 -0.7788 2.00000 276 -0.7441 2.00000 277 -0.7427 2.00000 278 -0.7302 2.00000 279 -0.5998 2.00000 280 -0.5882 2.00000 281 4.2636 0.00000 282 5.1975 0.00000 283 5.5501 0.00000 284 5.9507 0.00000 285 6.0450 0.00000 286 6.2046 0.00000 287 6.2313 0.00000 288 6.3406 0.00000 289 6.3735 0.00000 290 6.3933 0.00000 291 6.7261 0.00000 292 6.7623 0.00000 293 6.8392 0.00000 294 6.9127 0.00000 295 7.0307 0.00000 296 7.0588 0.00000 297 7.1440 0.00000 298 7.1957 0.00000 299 7.2885 0.00000 300 7.3275 0.00000 301 7.4345 0.00000 302 7.4524 0.00000 303 7.4647 0.00000 304 7.5149 0.00000 305 7.5487 0.00000 306 7.5627 0.00000 307 7.6112 0.00000 308 7.6267 0.00000 309 7.6799 0.00000 310 7.7008 0.00000 311 7.7403 0.00000 312 7.7959 0.00000 313 7.8137 0.00000 314 7.8297 0.00000 315 7.9061 0.00000 316 7.9426 0.00000 317 7.9560 0.00000 318 7.9638 0.00000 319 7.9765 0.00000 320 7.9866 0.00000 321 8.0078 0.00000 322 8.0082 0.00000 323 8.1233 0.00000 324 8.1586 0.00000 325 8.1778 0.00000 326 8.1860 0.00000 327 8.2075 0.00000 328 8.2338 0.00000 329 8.2345 0.00000 330 8.3873 0.00000 331 8.4298 0.00000 332 8.4360 0.00000 333 8.4593 0.00000 334 8.4862 0.00000 335 8.5307 0.00000 336 8.5423 0.00000 337 8.5621 0.00000 338 8.6005 0.00000 339 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-0.056793 0.008615 -0.037569 12.58773 5.01956 2.68246 0.056793 0.008615 0.037569 12.98917 -0.00000 7.60008 0.078053 -0.000000 -0.006268 5.83487 -0.00000 1.82562 -0.078053 -0.000000 0.006268 12.08887 -0.00000 8.92469 0.008345 -0.000000 0.113449 6.73516 -0.00000 0.50101 -0.008345 -0.000000 -0.113449 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2511969372 eV energy without entropy= -676.2511969372 energy(sigma->0) = -676.25119694 d Force = 0.2082821E-02[-0.186E-02, 0.603E-02] d Energy = 0.2232917E-02-0.150E-03 d Force =-0.1182619E+01[-0.117E+01,-0.120E+01] d Ewald =-0.1205152E+01 0.225E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.9599664E-03 (-0.2997793E-01) number of electron 559.9999833 magnetization augmentation part 35.1203486 magnetization free energy = -0.676253055262E+03 energy without entropy= -0.676253055262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3617099E-03 (-0.5758491E-03) number of electron 559.9999833 magnetization augmentation part 35.1203486 magnetization free energy = -0.676253416972E+03 energy without entropy= -0.676253416972E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5019 2 -35.5019 3 -35.1656 4 -35.1656 5 -35.1043 6 -35.1043 7 -35.1043 8 -35.1043 9 -39.4226 10 -39.9375 11 -39.1261 12 -39.1261 13 -39.0536 14 -39.0535 15 -39.0536 16 -39.0535 17 -95.0723 18 -95.0723 19 -95.0723 20 -95.0723 21 -94.9266 22 -94.9265 23 -94.9266 24 -94.9265 25 -93.9762 26 -93.9762 27 -93.6115 28 -93.6115 29 -93.3502 30 -93.3502 31 -93.3502 32 -93.3502 33 -74.4931 34 -74.4930 35 -74.4931 36 -74.4930 37 -74.5374 38 -74.5375 39 -74.5374 40 -74.5375 41 -74.6000 42 -74.6000 43 -74.6000 44 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0.069244 0.000000 -0.002875 5.83533 -0.00000 1.82484 -0.069244 0.000000 0.002875 12.09012 -0.00000 8.92389 0.008954 0.000000 0.100149 6.73654 -0.00000 0.50037 -0.008954 0.000000 -0.100149 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2534169721 eV energy without entropy= -676.2534169721 energy(sigma->0) = -676.25341697 d Force = 0.2335890E-02[ 0.220E-02, 0.247E-02] d Energy = 0.2220035E-02 0.116E-03 d Force =-0.1267557E+01[-0.127E+01,-0.127E+01] d Ewald =-0.1284894E+01 0.173E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002220 1 .order -0.002445 -0.002674 -0.002215 (g-gl).g = 0.452E-01 g.g = 0.483E-01 gl.gl = 0.180E-01 g(Force) = 0.479E-01 g(Stress)= 0.409E-03 ortho =-0.193E-02 gamma = 2.51001 trial = 0.06147 opt step = 0.24587 (harmonic = 0.35820) maximal distance =0.01859345 next E = -676.258989 (d E = -0.00779) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1890799E-02 (-0.2839497E+00) number of electron 559.9999836 magnetization augmentation part 35.1253703 magnetization free energy = -0.676254946061E+03 energy without entropy= -0.676254946061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4448166E-02 (-0.5868587E-02) number of electron 559.9999836 magnetization augmentation part 35.1180005 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0154 1.0154 free energy = -0.676259394227E+03 energy without entropy= -0.676259394227E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.5477915E-03 (-0.9681065E-04) number of electron 559.9999836 magnetization augmentation part 35.1180005 magnetization free energy = -0.676258846435E+03 energy without entropy= -0.676258846435E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5054 2 -35.5054 3 -35.1677 4 -35.1677 5 -35.1051 6 -35.1051 7 -35.1051 8 -35.1051 9 -39.4249 10 -39.9463 11 -39.1261 12 -39.1261 13 -39.0548 14 -39.0548 15 -39.0548 16 -39.0548 17 -95.0740 18 -95.0740 19 -95.0740 20 -95.0740 21 -94.9264 22 -94.9264 23 -94.9264 24 -94.9264 25 -93.9792 26 -93.9792 27 -93.6144 28 -93.6144 29 -93.3518 30 -93.3518 31 -93.3518 32 -93.3518 33 -74.4883 34 -74.4883 35 -74.4883 36 -74.4883 37 -74.5347 38 -74.5347 39 -74.5347 40 -74.5347 41 -74.6028 42 -74.6028 43 -74.6028 44 -74.6028 45 -74.7200 46 -74.7200 47 -74.7200 48 -74.7200 49 -74.6460 50 -74.6460 51 -74.6460 52 -74.6460 53 -74.6012 54 -74.6012 55 -74.6012 56 -74.6012 57 -74.6236 58 -74.6236 59 -74.6236 60 -74.6236 61 -74.2267 62 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-0.00000 0.49845 -0.009442 0.000000 -0.055095 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2588464354 eV energy without entropy= -676.2588464354 energy(sigma->0) = -676.25884644 d Force = 0.5712070E-02[ 0.481E-02, 0.662E-02] d Energy = 0.5429463E-02 0.283E-03 d Force =-0.3786692E+01[-0.377E+01,-0.380E+01] d Ewald =-0.3835273E+01 0.486E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1314293E-01 (-0.1127829E+01) number of electron 559.9999843 magnetization augmentation part 35.1333717 magnetization free energy = -0.676246251293E+03 energy without entropy= -0.676246251293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1796722E-01 (-0.2313201E-01) number of electron 559.9999843 magnetization augmentation part 35.1185683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0006 1.0006 free energy = -0.676264218513E+03 energy without entropy= -0.676264218513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1775167E-02 (-0.3968641E-03) number of electron 559.9999843 magnetization augmentation part 35.1172657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5618 1.0085 2.1151 free energy = -0.676262443346E+03 energy without entropy= -0.676262443346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2848540E-03 (-0.3768655E-03) number of electron 559.9999843 magnetization augmentation part 35.1172657 magnetization free energy = -0.676262158492E+03 energy without entropy= -0.676262158492E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5134 2 -35.5134 3 -35.1744 4 -35.1744 5 -35.1059 6 -35.1059 7 -35.1059 8 -35.1059 9 -39.4265 10 -39.9689 11 -39.1252 12 -39.1252 13 -39.0551 14 -39.0551 15 -39.0551 16 -39.0551 17 -95.0763 18 -95.0763 19 -95.0763 20 -95.0763 21 -94.9233 22 -94.9232 23 -94.9233 24 -94.9232 25 -93.9767 26 -93.9767 27 -93.6177 28 -93.6177 29 -93.3522 30 -93.3522 31 -93.3522 32 -93.3522 33 -74.4762 34 -74.4762 35 -74.4762 36 -74.4762 37 -74.5250 38 -74.5251 39 -74.5250 40 -74.5251 41 -74.6082 42 -74.6082 43 -74.6082 44 -74.6082 45 -74.7393 46 -74.7392 47 -74.7393 48 -74.7392 49 -74.6543 50 -74.6543 51 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0.107E-13 -.187E-10 0.994E-11 0.512E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28967 -0.00000 3.92154 0.002103 -0.000000 -0.007283 5.56061 -0.00000 5.48984 -0.002103 -0.000000 0.007283 2.95389 -0.00000 8.88122 0.002992 -0.000000 -0.026505 15.89639 -0.00000 0.53016 -0.002992 -0.000000 0.026505 22.79746 5.04130 7.94235 0.001720 -0.007118 -0.000954 15.78100 5.04130 1.32934 -0.001720 -0.007118 0.000954 5.91690 3.17723 1.39918 -0.001720 0.007118 0.000954 12.93337 3.17723 8.01219 0.001720 0.007118 -0.000954 9.42514 -0.00000 4.70569 -0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.49309 4.10927 4.74061 -0.000000 -0.000000 -0.000000 14.35718 4.10927 4.67077 -0.000000 -0.000000 -0.000000 19.51031 4.08005 2.24068 0.011534 -0.013685 0.006687 19.06815 4.08005 7.03101 -0.011534 -0.013685 -0.006687 9.20406 4.13848 7.10085 -0.011534 0.013685 -0.006687 9.64621 4.13848 2.31052 0.011534 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0.017328 -0.000000 -0.028987 12.10136 -0.00000 8.91676 0.011366 -0.000000 -0.035849 6.74892 -0.00000 0.49461 -0.011366 -0.000000 0.035849 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2621584922 eV energy without entropy= -676.2621584922 energy(sigma->0) = -676.26215849 d Force = 0.3021353E-02[-0.358E-02, 0.962E-02] d Energy = 0.3312057E-02-0.291E-03 d Force =-0.7498250E+01[-0.744E+01,-0.755E+01] d Ewald =-0.7582070E+01 0.838E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2578702E-02 (-0.1559602E+00) number of electron 559.9999840 magnetization augmentation part 35.1150510 magnetization free energy = -0.676259864644E+03 energy without entropy= -0.676259864644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.2539233E-02 (-0.3238422E-02) number of electron 559.9999840 magnetization augmentation part 35.1206826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9413 0.9413 free energy = -0.676262403877E+03 energy without entropy= -0.676262403877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3040 total energy-change (2. order) : 0.2903089E-03 (-0.4558489E-04) number of electron 559.9999840 magnetization augmentation part 35.1206826 magnetization free energy = -0.676262113568E+03 energy without entropy= -0.676262113568E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5126 2 -35.5126 3 -35.1733 4 -35.1733 5 -35.1040 6 -35.1040 7 -35.1040 8 -35.1040 9 -39.4270 10 -39.9636 11 -39.1238 12 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2.11760 -0.00000 5.83201 -0.007015 0.000000 -0.048635 16.72681 -0.00000 3.58256 0.007015 0.000000 0.048635 23.14768 6.45756 1.12978 -0.041210 -0.003957 -0.006454 15.41707 6.45756 8.14849 0.041210 -0.003957 0.006454 5.55690 1.76322 8.21664 0.041210 0.003957 0.006454 13.28751 1.76322 1.19793 -0.041210 0.003957 -0.006454 20.32130 3.78617 8.61283 -0.035560 0.011760 0.010008 18.24345 3.78617 0.66544 0.035560 0.011760 -0.010008 8.38328 4.43461 0.73360 0.035560 -0.011760 -0.010008 10.46113 4.43461 8.68098 -0.035560 -0.011760 0.010008 20.75199 4.40657 3.86075 0.003103 0.066727 0.034587 17.81276 4.40657 5.41752 -0.003103 0.066727 -0.034587 7.95259 3.81421 5.48568 -0.003103 -0.066727 -0.034587 10.89182 3.81421 3.92890 0.003103 -0.066727 0.034587 20.64029 5.15593 6.16593 -0.003456 0.066398 -0.039593 17.92447 5.15593 3.11235 0.003456 0.066398 0.039593 8.06430 3.06485 3.18050 0.003456 -0.066398 0.039593 10.78012 3.06485 6.23408 -0.003456 -0.066398 -0.039593 20.74867 6.80420 4.35710 0.002638 -0.050100 -0.006957 17.81608 6.80420 4.92117 -0.002638 -0.050100 0.006957 7.95591 1.41658 4.98933 -0.002638 0.050100 0.006957 10.88850 1.41658 4.42525 0.002638 0.050100 -0.006957 20.28009 1.40171 9.14270 -0.074236 -0.048088 -0.019814 18.28466 1.40171 0.13557 0.074236 -0.048088 0.019814 8.42449 6.81906 0.20372 0.074236 0.048088 0.019814 10.41992 6.81906 9.21085 -0.074236 0.048088 -0.019814 21.15968 3.07061 1.38243 -0.044431 -0.036118 0.002813 17.40507 3.07061 7.89584 0.044431 -0.036118 -0.002813 7.54490 5.15017 7.96399 0.044431 0.036118 -0.002813 11.29951 5.15017 1.45059 -0.044431 0.036118 0.002813 22.67656 5.48371 4.89231 -0.189608 0.043544 -0.015636 15.88819 5.48371 4.38596 0.189608 0.043544 0.015636 6.02802 2.73707 4.45411 0.189608 -0.043544 0.015636 12.81639 2.73707 4.96047 -0.189608 -0.043544 -0.015636 3.42237 2.70699 0.14462 -0.068971 0.005428 0.008357 15.42204 2.70699 9.26995 0.068971 0.005428 -0.008357 25.28221 5.51379 9.20180 0.068971 -0.005428 -0.008357 13.28254 5.51379 0.07647 -0.068971 -0.005428 0.008357 0.79471 -0.00000 2.25772 -0.004401 0.000000 -0.053611 18.04970 -0.00000 7.15686 0.004401 0.000000 0.053611 9.75587 -0.00000 6.78383 -0.089835 0.000000 0.061747 9.08854 -0.00000 2.63075 0.089835 0.000000 -0.061747 3.63755 2.85761 6.21168 -0.000392 0.073450 -0.046560 15.20686 2.85761 3.20290 0.000392 0.073450 0.046560 25.06703 5.36317 3.13475 0.000392 -0.073450 0.046560 13.49772 5.36317 6.14353 -0.000392 -0.073450 -0.046560 20.12239 5.90150 1.47599 -0.010761 0.035714 -0.005360 18.44236 5.90150 7.80229 0.010761 0.035714 0.005360 8.58219 2.31928 7.87044 0.010761 -0.035714 0.005360 10.26222 2.31928 1.54414 -0.010761 -0.035714 -0.005360 19.50131 2.21386 6.25141 0.021649 0.070923 -0.068543 19.06344 2.21386 3.02686 -0.021649 0.070923 0.068543 9.20327 6.00692 3.09502 -0.021649 -0.070923 0.068543 9.64114 6.00692 6.31956 0.021649 -0.070923 -0.068543 3.57356 3.02138 3.25551 0.001273 0.001617 -0.010057 15.27086 3.02138 6.15906 -0.001273 0.001617 0.010057 25.13103 5.19940 6.09091 -0.001273 -0.001617 0.010057 13.43373 5.19940 3.18736 0.001273 -0.001617 -0.010057 12.07348 -0.00000 7.93603 -0.017504 0.000000 -0.011068 6.77093 -0.00000 1.47854 0.017504 0.000000 0.011068 1.78804 -0.00000 2.20061 -0.041958 0.000000 -0.019266 17.05637 -0.00000 7.21397 0.041958 0.000000 0.019266 0.63525 -0.00000 3.22450 0.041159 0.000000 -0.005006 18.20916 -0.00000 6.19007 -0.041159 0.000000 0.005006 10.69731 -0.00000 7.15114 0.088265 0.000000 0.042690 8.14710 -0.00000 2.26343 -0.088265 0.000000 -0.042690 9.19951 -0.00000 7.58526 0.039737 0.000000 -0.068694 9.64490 -0.00000 1.82932 -0.039737 0.000000 0.068694 4.27810 2.50596 6.89941 0.049702 -0.028109 0.065267 14.56631 2.50596 2.51517 -0.049702 -0.028109 -0.065267 24.42648 5.71482 2.44701 -0.049702 0.028109 -0.065267 14.13827 5.71482 6.83126 0.049702 0.028109 0.065267 3.05729 2.09679 5.98238 -0.029063 -0.065264 -0.034661 15.78712 2.09679 3.43220 0.029063 -0.065264 0.034661 25.64729 6.12399 3.36404 0.029063 0.065264 0.034661 12.91746 6.12399 5.91423 -0.029063 0.065264 -0.034661 21.09220 5.99693 1.28335 0.030763 -0.017005 0.006413 17.47255 5.99693 7.99492 -0.030763 -0.017005 -0.006413 7.61238 2.22385 8.06307 -0.030763 0.017005 -0.006413 11.23203 2.22385 1.35150 0.030763 0.017005 0.006413 19.94940 6.48323 2.24657 0.050720 -0.035318 -0.008364 18.61535 6.48323 7.03170 -0.050720 -0.035318 0.008364 8.75518 1.73754 7.09985 -0.050720 0.035318 0.008364 10.08923 1.73754 2.31473 0.050720 0.035318 -0.008364 20.33091 1.78470 5.94955 -0.004557 0.003399 0.014872 18.23384 1.78470 3.32872 0.004557 0.003399 -0.014872 8.37367 6.43608 3.39687 0.004557 -0.003399 -0.014872 10.47074 6.43608 6.01770 -0.004557 -0.003399 0.014872 19.10702 1.59623 6.90141 -0.029147 -0.080864 -0.010526 19.45773 1.59623 2.37687 0.029147 -0.080864 0.010526 9.59756 6.62454 2.44502 0.029147 0.080864 0.010526 9.24685 6.62454 6.96956 -0.029147 0.080864 -0.010526 3.71010 2.04589 3.17102 -0.012737 0.020161 -0.016422 15.13431 2.04589 6.24355 0.012737 0.020161 0.016422 24.99448 6.17489 6.17540 0.012737 -0.020161 0.016422 13.57027 6.17489 3.10287 -0.012737 -0.020161 -0.016422 22.46434 3.20463 2.60703 0.017530 -0.002183 0.010142 16.10041 3.20463 6.67124 -0.017530 -0.002183 -0.010142 6.24024 5.01615 6.73939 -0.017530 0.002183 -0.010142 12.60417 5.01615 2.67519 0.017530 0.002183 0.010142 13.00597 -0.00000 7.59499 0.003115 0.000000 0.021398 5.83844 -0.00000 1.81959 -0.003115 0.000000 -0.021398 12.09857 -0.00000 8.91853 0.010990 0.000000 -0.002639 6.74584 -0.00000 0.49604 -0.010990 0.000000 0.002639 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2621135680 eV energy without entropy= -676.2621135680 energy(sigma->0) = -676.26211357 d Force =-0.7810150E-04[-0.149E-02, 0.133E-02] d Energy =-0.4492421E-04-0.332E-04 d Force = 0.2771203E+01[ 0.278E+01, 0.276E+01] d Ewald = 0.2804913E+01-0.337E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.3601855E-02 (-0.3477539E-01) number of electron 559.9999841 magnetization augmentation part 35.1220199 magnetization free energy = -0.676266005732E+03 energy without entropy= -0.676266005732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.8144158E-03 (-0.1033304E-02) number of electron 559.9999841 magnetization augmentation part 35.1203121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1343 1.1343 free energy = -0.676266820148E+03 energy without entropy= -0.676266820148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2912 total energy-change (2. order) : 0.1397761E-03 (-0.2969567E-04) number of electron 559.9999841 magnetization augmentation part 35.1203121 magnetization free energy = -0.676266680372E+03 energy without entropy= -0.676266680372E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5142 2 -35.5142 3 -35.1759 4 -35.1759 5 -35.1072 6 -35.1072 7 -35.1072 8 -35.1072 9 -39.4220 10 -39.9575 11 -39.1296 12 -39.1297 13 -39.0534 14 -39.0534 15 -39.0534 16 -39.0534 17 -95.0737 18 -95.0737 19 -95.0737 20 -95.0737 21 -94.9246 22 -94.9246 23 -94.9246 24 -94.9246 25 -93.9774 26 -93.9774 27 -93.6191 28 -93.6191 29 -93.3558 30 -93.3559 31 -93.3558 32 -93.3559 33 -74.4772 34 -74.4772 35 -74.4772 36 -74.4772 37 -74.5315 38 -74.5315 39 -74.5315 40 -74.5315 41 -74.5974 42 -74.5974 43 -74.5974 44 -74.5974 45 -74.7211 46 -74.7211 47 -74.7211 48 -74.7211 49 -74.6431 50 -74.6431 51 -74.6431 52 -74.6431 53 -74.5893 54 -74.5893 55 -74.5893 56 -74.5893 57 -74.6349 58 -74.6349 59 -74.6349 60 -74.6349 61 -74.2469 62 -74.2469 63 -74.2469 64 -74.2469 65 -75.9391 66 -75.9391 67 -75.5516 68 -75.5516 69 -75.2798 70 -75.2799 71 -75.2798 72 -75.2799 73 -74.9696 74 -74.9696 75 -74.9696 76 -74.9696 77 -75.2254 78 -75.2254 79 -75.2254 80 -75.2254 81 -75.1095 82 -75.1095 83 -75.1095 84 -75.1095 85 -75.2629 86 -75.2629 87 -39.0900 88 -39.0900 89 -39.6958 90 -39.6958 91 -38.3166 92 -38.3166 93 -39.6733 94 -39.6733 95 -38.3628 96 -38.3628 97 -38.3628 98 -38.3628 99 -38.8921 100 -38.8923 101 -38.8921 102 -38.8923 103 -38.2372 104 -38.2369 105 -38.2372 106 -38.2369 107 -38.7968 108 -38.7967 109 -38.7968 110 -38.7967 111 -38.8344 112 -38.8345 113 -38.8344 114 -38.8345 115 -38.9163 116 -38.9165 117 -38.9163 118 -38.9165 119 -38.6314 120 -38.6315 121 -38.6314 122 -38.6315 123 -38.3260 124 -38.3259 125 -38.3260 126 -38.3259 127 -38.6942 128 -38.6942 129 -38.8448 130 -38.8448 E-fermi : -0.2821 XC(G=0): -8.4737 alpha+bet : -7.6135 Fermi energy: -0.2821361555 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2321 2.00000 2 -28.2321 2.00000 3 -27.9113 2.00000 4 -27.9112 2.00000 5 -27.8374 2.00000 6 -27.8374 2.00000 7 -27.8302 2.00000 8 -27.8301 2.00000 9 -23.4743 2.00000 10 -23.4652 2.00000 11 -23.4113 2.00000 12 -23.4084 2.00000 13 -23.3158 2.00000 14 -23.3087 2.00000 15 -23.2618 2.00000 16 -23.2558 2.00000 17 -20.6292 2.00000 18 -20.6214 2.00000 19 -20.4138 2.00000 20 -20.3982 2.00000 21 -19.9512 2.00000 22 -19.9497 2.00000 23 -19.9482 2.00000 24 -19.9282 2.00000 25 -19.8806 2.00000 26 -19.8729 2.00000 27 -19.8693 2.00000 28 -19.8512 2.00000 29 -19.7950 2.00000 30 -19.7948 2.00000 31 -19.7570 2.00000 32 -19.7541 2.00000 33 -19.7208 2.00000 34 -19.7190 2.00000 35 -19.6998 2.00000 36 -19.6952 2.00000 37 -19.5766 2.00000 38 -19.5689 2.00000 39 -19.3406 2.00000 40 -19.3006 2.00000 41 -19.2654 2.00000 42 -19.2544 2.00000 43 -19.2378 2.00000 44 -19.2282 2.00000 45 -19.2256 2.00000 46 -19.2120 2.00000 47 -19.2073 2.00000 48 -19.1637 2.00000 49 -19.1636 2.00000 50 -19.1437 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2.00000 201 -2.9000 2.00000 202 -2.8322 2.00000 203 -2.7903 2.00000 204 -2.7865 2.00000 205 -2.7608 2.00000 206 -2.7358 2.00000 207 -2.7109 2.00000 208 -2.6639 2.00000 209 -2.6176 2.00000 210 -2.5793 2.00000 211 -2.5226 2.00000 212 -2.5026 2.00000 213 -2.4577 2.00000 214 -2.4487 2.00000 215 -2.4396 2.00000 216 -2.4359 2.00000 217 -2.4153 2.00000 218 -2.3482 2.00000 219 -2.2266 2.00000 220 -2.2058 2.00000 221 -2.1948 2.00000 222 -2.1528 2.00000 223 -2.1204 2.00000 224 -1.9686 2.00000 225 -1.9370 2.00000 226 -1.9353 2.00000 227 -1.9294 2.00000 228 -1.9176 2.00000 229 -1.8741 2.00000 230 -1.8296 2.00000 231 -1.7977 2.00000 232 -1.7805 2.00000 233 -1.7527 2.00000 234 -1.7493 2.00000 235 -1.7350 2.00000 236 -1.6980 2.00000 237 -1.6388 2.00000 238 -1.6300 2.00000 239 -1.5157 2.00000 240 -1.5053 2.00000 241 -1.5007 2.00000 242 -1.4792 2.00000 243 -1.4230 2.00000 244 -1.3944 2.00000 245 -1.3501 2.00000 246 -1.2951 2.00000 247 -1.2879 2.00000 248 -1.2762 2.00000 249 -1.2252 2.00000 250 -1.2180 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18.44267 5.90093 7.80145 0.004349 0.033950 0.015235 8.58186 2.31919 7.86971 0.004349 -0.033950 0.015235 10.26366 2.31919 1.54505 -0.004349 -0.033950 -0.015235 19.50335 2.21369 6.25138 -0.000915 0.046290 -0.042121 19.06378 2.21369 3.02685 0.000915 0.046290 0.042121 9.20298 6.00643 3.09511 0.000915 -0.046290 0.042121 9.64254 6.00643 6.31964 -0.000915 -0.046290 -0.042121 3.57372 3.02100 3.25541 0.012840 0.002771 -0.001686 15.27180 3.02100 6.15935 -0.012840 0.002771 0.001686 25.13261 5.19912 6.09108 -0.012840 -0.002771 0.001686 13.43452 5.19912 3.18715 0.012840 -0.002771 -0.001686 12.07417 -0.00000 7.93595 -0.009211 -0.000000 0.004268 6.77134 -0.00000 1.47880 0.009211 -0.000000 -0.004268 1.78938 -0.00000 2.19827 -0.026934 -0.000000 -0.016634 17.05614 -0.00000 7.21649 0.026934 -0.000000 0.016634 0.63954 -0.00000 3.22505 0.039744 -0.000000 -0.007198 18.20598 -0.00000 6.18971 -0.039744 -0.000000 0.007198 10.69922 -0.00000 7.15044 0.057121 -0.000000 0.033124 8.14630 -0.00000 2.26431 -0.057121 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5.94817 0.003270 -0.000213 0.013149 18.23493 1.78456 3.33006 -0.003270 -0.000213 -0.013149 8.37412 6.43556 3.39833 -0.003270 0.000213 -0.013149 10.47140 6.43556 6.01643 0.003270 0.000213 0.013149 19.10903 1.59458 6.90123 -0.015061 -0.055352 -0.034646 19.45810 1.59458 2.37700 0.015061 -0.055352 0.034646 9.59729 6.62554 2.44526 0.015061 0.055352 0.034646 9.24823 6.62554 6.96950 -0.015061 0.055352 -0.034646 3.71021 2.04563 3.17095 -0.012238 0.016512 -0.016197 15.13531 2.04563 6.24381 0.012238 0.016512 0.016197 24.99611 6.17449 6.17555 0.012238 -0.016512 0.016197 13.57101 6.17449 3.10269 -0.012238 -0.016512 -0.016197 22.46595 3.20420 2.60699 0.005620 0.000588 0.003579 16.10118 3.20420 6.67124 -0.005620 0.000588 -0.003579 6.24038 5.01592 6.73951 -0.005620 -0.000588 -0.003579 12.60514 5.01592 2.67525 0.005620 -0.000588 0.003579 13.00712 -0.00000 7.59559 -0.002596 -0.000000 0.020385 5.83840 -0.00000 1.81916 0.002596 -0.000000 -0.020385 12.09914 -0.00000 8.91886 0.007699 -0.000000 -0.018952 6.74638 -0.00000 0.49590 -0.007699 -0.000000 0.018952 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2666803716 eV energy without entropy= -676.2666803716 energy(sigma->0) = -676.26668037 d Force = 0.4724890E-02[ 0.323E-02, 0.622E-02] d Energy = 0.4566804E-02 0.158E-03 d Force =-0.2788985E+01[-0.280E+01,-0.278E+01] d Ewald =-0.2818982E+01 0.300E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004567 1 .order -0.004665 -0.006086 -0.003243 (g-gl).g = 0.177E-01 g.g = 0.411E-01 gl.gl = 0.483E-01 g(Force) = 0.390E-01 g(Stress)= 0.208E-02 ortho = 0.261E-02 gamma = 0.36528 trial = 0.14464 opt step = 0.30963 (harmonic = 0.30963) maximal distance =0.00916806 next E = -676.268628 (d E = -0.00651) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.7391406E-03 (-0.4307072E-01) number of electron 559.9999842 magnetization augmentation part 35.1247327 magnetization free energy = -0.676267559288E+03 energy without entropy= -0.676267559288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.8574146E-03 (-0.1184348E-02) number of electron 559.9999842 magnetization augmentation part 35.1220450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1676 1.1676 free energy = -0.676268416703E+03 energy without entropy= -0.676268416703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1679041E-03 (-0.3461356E-04) number of electron 559.9999842 magnetization augmentation part 35.1220450 magnetization free energy = -0.676268248799E+03 energy without entropy= -0.676268248799E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5164 2 -35.5164 3 -35.1807 4 -35.1807 5 -35.1119 6 -35.1119 7 -35.1119 8 -35.1119 9 -39.4087 10 -39.9500 11 -39.1394 12 -39.1394 13 -39.0496 14 -39.0496 15 -39.0496 16 -39.0496 17 -95.0667 18 -95.0667 19 -95.0667 20 -95.0667 21 -94.9243 22 -94.9242 23 -94.9243 24 -94.9242 25 -93.9809 26 -93.9809 27 -93.6232 28 -93.6232 29 -93.3609 30 -93.3609 31 -93.3609 32 -93.3609 33 -74.4702 34 -74.4702 35 -74.4702 36 -74.4702 37 -74.5276 38 -74.5277 39 -74.5276 40 -74.5277 41 -74.5851 42 -74.5851 43 -74.5851 44 -74.5851 45 -74.7024 46 -74.7024 47 -74.7024 48 -74.7024 49 -74.6344 50 -74.6344 51 -74.6344 52 -74.6344 53 -74.5845 54 -74.5845 55 -74.5845 56 -74.5845 57 -74.6503 58 -74.6503 59 -74.6503 60 -74.6503 61 -74.2649 62 -74.2650 63 -74.2649 64 -74.2650 65 -75.9368 66 -75.9368 67 -75.5395 68 -75.5395 69 -75.2828 70 -75.2828 71 -75.2828 72 -75.2828 73 -74.9645 74 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0.00000 310 7.7003 0.00000 311 7.7468 0.00000 312 7.7964 0.00000 313 7.8206 0.00000 314 7.8236 0.00000 315 7.8988 0.00000 316 7.9415 0.00000 317 7.9520 0.00000 318 7.9559 0.00000 319 7.9735 0.00000 320 7.9965 0.00000 321 8.0015 0.00000 322 8.0076 0.00000 323 8.1212 0.00000 324 8.1561 0.00000 325 8.1726 0.00000 326 8.1813 0.00000 327 8.2087 0.00000 328 8.2311 0.00000 329 8.2413 0.00000 330 8.3907 0.00000 331 8.4279 0.00000 332 8.4467 0.00000 333 8.4575 0.00000 334 8.4839 0.00000 335 8.5301 0.00000 336 8.5461 0.00000 337 8.5678 0.00000 338 8.5864 0.00000 339 8.6053 0.00000 340 8.6421 0.00000 341 8.6896 0.00000 342 8.6957 0.00000 343 8.7150 0.00000 344 8.7208 0.00000 345 8.7775 0.00000 346 8.8239 0.00000 347 8.8259 0.00000 348 8.8370 0.00000 349 8.9040 0.00000 350 8.9080 0.00000 351 8.9245 0.00000 352 8.9526 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2342 2.00000 2 -28.2342 2.00000 3 -27.9161 2.00000 4 -27.9161 2.00000 5 -27.8421 2.00000 6 -27.8421 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10.47214 6.43497 6.01498 0.011948 0.003124 0.010325 19.11132 1.59271 6.90104 0.001641 -0.025823 -0.062130 19.45852 1.59271 2.37715 -0.001641 -0.025823 0.062130 9.59699 6.62667 2.44554 -0.001641 0.025823 0.062130 9.24979 6.62667 6.96943 0.001641 0.025823 -0.062130 3.71034 2.04534 3.17086 -0.011697 0.009857 -0.016125 15.13645 2.04534 6.24410 0.011697 0.009857 0.016125 24.99797 6.17403 6.17571 0.011697 -0.009857 0.016125 13.57186 6.17403 3.10247 -0.011697 -0.009857 -0.016125 22.46778 3.20372 2.60694 -0.009671 0.004083 -0.004810 16.10206 3.20372 6.67125 0.009671 0.004083 0.004810 6.24053 5.01565 6.73964 0.009671 -0.004083 0.004810 12.60625 5.01565 2.67532 -0.009671 -0.004083 -0.004810 13.00843 -0.00000 7.59628 -0.010287 -0.000000 0.019729 5.83835 -0.00000 1.81868 0.010287 -0.000000 -0.019729 12.09979 -0.00000 8.91922 0.004173 -0.000000 -0.038658 6.74699 -0.00000 0.49574 -0.004173 -0.000000 0.038658 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2682487988 eV energy without entropy= -676.2682487988 energy(sigma->0) = -676.26824880 d Force = 0.1716127E-02[-0.250E-03, 0.368E-02] d Energy = 0.1568427E-02 0.148E-03 d Force =-0.3199724E+01[-0.321E+01,-0.319E+01] d Ewald =-0.3232849E+01 0.331E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1757341E-02 (-0.1165079E-01) number of electron 559.9999842 magnetization augmentation part 35.1250742 magnetization free energy = -0.676270174044E+03 energy without entropy= -0.676270174044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) :-0.1907267E-03 (-0.2914362E-03) number of electron 559.9999842 magnetization augmentation part 35.1250742 magnetization free energy = -0.676270364770E+03 energy without entropy= -0.676270364770E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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317 7.9514 0.00000 318 7.9565 0.00000 319 7.9731 0.00000 320 7.9978 0.00000 321 8.0011 0.00000 322 8.0124 0.00000 323 8.1236 0.00000 324 8.1575 0.00000 325 8.1759 0.00000 326 8.1827 0.00000 327 8.2095 0.00000 328 8.2342 0.00000 329 8.2438 0.00000 330 8.3938 0.00000 331 8.4338 0.00000 332 8.4480 0.00000 333 8.4583 0.00000 334 8.4845 0.00000 335 8.5285 0.00000 336 8.5514 0.00000 337 8.5688 0.00000 338 8.5880 0.00000 339 8.6058 0.00000 340 8.6424 0.00000 341 8.6890 0.00000 342 8.6991 0.00000 343 8.7152 0.00000 344 8.7237 0.00000 345 8.7767 0.00000 346 8.8233 0.00000 347 8.8275 0.00000 348 8.8361 0.00000 349 8.9014 0.00000 350 8.9093 0.00000 351 8.9240 0.00000 352 8.9572 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2361 2.00000 2 -28.2361 2.00000 3 -27.9195 2.00000 4 -27.9195 2.00000 5 -27.8450 2.00000 6 -27.8450 2.00000 7 -27.8377 2.00000 8 -27.8377 2.00000 9 -23.4849 2.00000 10 -23.4776 2.00000 11 -23.4244 2.00000 12 -23.4200 2.00000 13 -23.3136 2.00000 14 -23.3056 2.00000 15 -23.2588 2.00000 16 -23.2541 2.00000 17 -20.6253 2.00000 18 -20.6176 2.00000 19 -20.3986 2.00000 20 -20.3830 2.00000 21 -19.9492 2.00000 22 -19.9462 2.00000 23 -19.9371 2.00000 24 -19.9205 2.00000 25 -19.8723 2.00000 26 -19.8684 2.00000 27 -19.8561 2.00000 28 -19.8465 2.00000 29 -19.7953 2.00000 30 -19.7951 2.00000 31 -19.7657 2.00000 32 -19.7631 2.00000 33 -19.7205 2.00000 34 -19.7188 2.00000 35 -19.6958 2.00000 36 -19.6932 2.00000 37 -19.5699 2.00000 38 -19.5636 2.00000 39 -19.3296 2.00000 40 -19.3064 2.00000 41 -19.2674 2.00000 42 -19.2568 2.00000 43 -19.2279 2.00000 44 -19.2232 2.00000 45 -19.2216 2.00000 46 -19.2192 2.00000 47 -19.1900 2.00000 48 -19.1839 2.00000 49 -19.1724 2.00000 50 -19.1502 2.00000 51 -19.1342 2.00000 52 -19.1198 2.00000 53 -19.1156 2.00000 54 -19.0991 2.00000 55 -19.0725 2.00000 56 -19.0521 2.00000 57 -19.0418 2.00000 58 -19.0411 2.00000 59 -19.0272 2.00000 60 -19.0056 2.00000 61 -18.9751 2.00000 62 -18.9540 2.00000 63 -13.6124 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0.003866 0.015626 -0.068494 3.71054 2.04520 3.17095 -0.009068 0.002597 -0.015472 15.13781 2.04520 6.24519 0.009068 0.002597 0.015472 24.99999 6.17346 6.17712 0.009068 -0.002597 0.015472 13.57272 6.17346 3.10288 -0.009068 -0.002597 -0.015472 22.46938 3.20339 2.60783 -0.003170 0.004231 -0.000591 16.10333 3.20339 6.67217 0.003170 0.004231 0.000591 6.24115 5.01526 6.74024 0.003170 -0.004231 0.000591 12.60720 5.01526 2.67590 -0.003170 -0.004231 -0.000591 13.00966 -0.00000 7.59756 -0.011414 0.000000 0.017783 5.83868 -0.00000 1.81859 0.011414 0.000000 -0.017783 12.10086 -0.00000 8.91987 0.002252 0.000000 -0.026545 6.74748 -0.00000 0.49628 -0.002252 0.000000 0.026545 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2703647703 eV energy without entropy= -676.2703647703 energy(sigma->0) = -676.27036477 d Force = 0.2007219E-02[ 0.168E-02, 0.234E-02] d Energy = 0.2115971E-02-0.109E-03 d Force =-0.1746009E+01[-0.175E+01,-0.174E+01] d Ewald =-0.1851588E+01 0.106E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002116 1 .order -0.002179 -0.002506 -0.001852 (g-gl).g = 0.172E-01 g.g = 0.145E-01 gl.gl = 0.411E-01 g(Force) = 0.138E-01 g(Stress)= 0.658E-03 ortho =-0.820E-03 gamma = 0.41923 trial = 0.17764 opt step = 0.68058 (harmonic = 0.68058) maximal distance =0.00979703 next E = -676.273050 (d E = -0.00480) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1223037E-02 (-0.9465603E-01) number of electron 559.9999842 magnetization augmentation part 35.1274294 magnetization free energy = -0.676271397080E+03 energy without entropy= -0.676271397080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1595168E-02 (-0.2390826E-02) number of electron 559.9999842 magnetization augmentation part 35.1218771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1843 1.1843 free energy = -0.676272992248E+03 energy without entropy= -0.676272992248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3456610E-03 (-0.8531226E-04) number of electron 559.9999842 magnetization augmentation part 35.1218771 magnetization free energy = -0.676272646587E+03 energy without entropy= -0.676272646587E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5204 2 -35.5204 3 -35.1873 4 -35.1873 5 -35.1156 6 -35.1156 7 -35.1156 8 -35.1156 9 -39.4050 10 -39.9451 11 -39.1462 12 -39.1462 13 -39.0551 14 -39.0551 15 -39.0551 16 -39.0551 17 -95.0558 18 -95.0558 19 -95.0558 20 -95.0558 21 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-0.014137 22.47391 3.20246 2.61035 0.021433 0.003862 0.014159 16.10693 3.20246 6.67477 -0.021433 0.003862 -0.014159 6.24289 5.01416 6.74195 -0.021433 -0.003862 -0.014159 12.60987 5.01416 2.67754 0.021433 -0.003862 0.014159 13.01314 -0.00000 7.60117 -0.013226 0.000000 0.012022 5.83962 -0.00000 1.81832 0.013226 0.000000 -0.012022 12.10391 -0.00000 8.92170 -0.002690 0.000000 0.009641 6.74886 -0.00000 0.49779 0.002690 0.000000 -0.009641 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2726465874 eV energy without entropy= -676.2726465874 energy(sigma->0) = -676.27264659 d Force = 0.2177583E-02[-0.393E-03, 0.475E-02] d Energy = 0.2281817E-02-0.104E-03 d Force =-0.4964854E+01[-0.498E+01,-0.495E+01] d Ewald =-0.5263470E+01 0.299E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1795641E-02 (-0.1312453E-01) number of electron 559.9999844 magnetization augmentation part 35.1265396 magnetization free energy = -0.676274787889E+03 energy without entropy= -0.676274787889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) :-0.1980107E-03 (-0.3082936E-03) number of electron 559.9999844 magnetization augmentation part 35.1265396 magnetization free energy = -0.676274985900E+03 energy without entropy= -0.676274985900E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5212 2 -35.5212 3 -35.1902 4 -35.1902 5 -35.1162 6 -35.1162 7 -35.1162 8 -35.1162 9 -39.4049 10 -39.9460 11 -39.1457 12 -39.1457 13 -39.0579 14 -39.0579 15 -39.0579 16 -39.0579 17 -95.0520 18 -95.0520 19 -95.0520 20 -95.0520 21 -94.9285 22 -94.9285 23 -94.9285 24 -94.9285 25 -93.9819 26 -93.9819 27 -93.6324 28 -93.6324 29 -93.3706 30 -93.3707 31 -93.3706 32 -93.3707 33 -74.4853 34 -74.4853 35 -74.4853 36 -74.4853 37 -74.5247 38 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----------------------------------------------------------------------------------------------- -.350E-10 0.214E-10 -.336E-09 -.977E-13 0.483E-12 0.995E-13 -.178E-13 -.178E-14 0.355E-14 -.158E-10 -.726E-10 0.846E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28964 -0.00000 3.92601 -0.008950 0.000000 -0.003529 5.56457 -0.00000 5.49536 0.008950 0.000000 0.003529 2.95634 -0.00000 8.88268 -0.003187 0.000000 -0.026806 15.89787 -0.00000 0.53870 0.003187 0.000000 0.026806 22.80125 5.03903 7.95222 -0.004665 -0.005959 -0.002570 15.78210 5.03903 1.33565 0.004665 -0.005959 0.002570 5.91753 3.17686 1.40240 0.004665 0.005959 0.002570 12.93668 3.17686 8.01897 -0.004665 0.005959 -0.002570 9.42710 -0.00000 4.71069 -0.000000 0.000000 -0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.49482 4.10795 4.74406 -0.000000 0.000000 -0.000000 14.35939 4.10795 4.67731 -0.000000 0.000000 -0.000000 19.51246 4.07788 2.24846 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0.000348 19.97156 6.47689 2.25689 0.031331 -0.006017 0.031693 18.61178 6.47689 7.03099 -0.031331 -0.006017 -0.031693 8.74721 1.73900 7.09774 -0.031331 0.006017 -0.031693 10.10700 1.73900 2.32364 0.031331 0.006017 0.031693 20.34150 1.78364 5.94910 -0.012027 0.020643 0.012209 18.24184 1.78364 3.33877 0.012027 0.020643 -0.012209 8.37727 6.43225 3.40552 0.012027 -0.020643 -0.012209 10.47693 6.43225 6.01585 -0.012027 -0.020643 0.012209 19.12063 1.58730 6.90293 0.000644 0.004331 -0.074299 19.46271 1.58730 2.38495 -0.000644 0.004331 0.074299 9.59814 6.62859 2.45170 -0.000644 -0.004331 0.074299 9.25606 6.62859 6.96968 0.000644 -0.004331 -0.074299 3.71130 2.04454 3.17142 0.000418 -0.013436 -0.012690 15.14290 2.04454 6.24996 -0.000418 -0.013436 0.012690 25.00747 6.17135 6.18321 -0.000418 0.013436 0.012690 13.57587 6.17135 3.10467 0.000418 0.013436 -0.012690 22.47539 3.20215 2.61174 0.020650 0.006462 0.014288 16.10795 3.20215 6.67613 -0.020650 0.006462 -0.014288 6.24338 5.01374 6.74288 -0.020650 -0.006462 -0.014288 12.61082 5.01374 2.67849 0.020650 -0.006462 0.014288 13.01422 -0.00000 7.60304 -0.006417 0.000000 0.007633 5.83999 -0.00000 1.81833 0.006417 -0.000000 -0.007633 12.10493 -0.00000 8.92301 -0.004363 0.000000 0.012364 6.74928 -0.00000 0.49836 0.004363 0.000000 -0.012364 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2749858997 eV energy without entropy= -676.2749858997 energy(sigma->0) = -676.27498590 d Force = 0.2251132E-02[ 0.202E-02, 0.248E-02] d Energy = 0.2339312E-02-0.882E-04 d Force =-0.4771864E-01[-0.477E-01,-0.478E-01] d Ewald =-0.4571017E+00 0.409E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002339 1 .order -0.002371 -0.002621 -0.002121 (g-gl).g = 0.190E-01 g.g = 0.206E-01 gl.gl = 0.145E-01 g(Force) = 0.201E-01 g(Stress)= 0.512E-03 ortho =-0.339E-03 gamma = 1.31121 trial = 0.13005 opt step = 0.52020 (harmonic = 0.68212) maximal distance =0.01066332 next E = -676.279519 (d E = -0.00687) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2686984E-02 (-0.1204337E+00) number of electron 559.9999850 magnetization augmentation part 35.1290624 magnetization free energy = -0.676277474873E+03 energy without entropy= -0.676277474873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2043310E-02 (-0.2925670E-02) number of electron 559.9999850 magnetization augmentation part 35.1219008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1037 1.1037 free energy = -0.676279518183E+03 energy without entropy= -0.676279518183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.3632988E-03 (-0.7510299E-04) number of electron 559.9999850 magnetization augmentation part 35.1219008 magnetization free energy = -0.676279154884E+03 energy without entropy= -0.676279154884E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5228 2 -35.5228 3 -35.1973 4 -35.1973 5 -35.1180 6 -35.1180 7 -35.1180 8 -35.1180 9 -39.4187 10 -39.9496 11 -39.1432 12 -39.1432 13 -39.0627 14 -39.0627 15 -39.0627 16 -39.0627 17 -95.0593 18 -95.0593 19 -95.0593 20 -95.0593 21 -94.9278 22 -94.9278 23 -94.9278 24 -94.9278 25 -93.9822 26 -93.9822 27 -93.6343 28 -93.6343 29 -93.3695 30 -93.3695 31 -93.3695 32 -93.3695 33 -74.4782 34 -74.4782 35 -74.4782 36 -74.4782 37 -74.5284 38 -74.5284 39 -74.5284 40 -74.5284 41 -74.5945 42 -74.5945 43 -74.5945 44 -74.5945 45 -74.7106 46 -74.7106 47 -74.7106 48 -74.7106 49 -74.6500 50 -74.6500 51 -74.6500 52 -74.6500 53 -74.5862 54 -74.5862 55 -74.5862 56 -74.5862 57 -74.6230 58 -74.6230 59 -74.6230 60 -74.6230 61 -74.2471 62 -74.2471 63 -74.2471 64 -74.2471 65 -75.9423 66 -75.9423 67 -75.5063 68 -75.5063 69 -75.2832 70 -75.2832 71 -75.2832 72 -75.2832 73 -74.9635 74 -74.9636 75 -74.9635 76 -74.9636 77 -75.2325 78 -75.2325 79 -75.2325 80 -75.2325 81 -75.1213 82 -75.1213 83 -75.1213 84 -75.1213 85 -75.2656 86 -75.2656 87 -39.0915 88 -39.0915 89 -39.6892 90 -39.6892 91 -38.2747 92 -38.2747 93 -39.6110 94 -39.6110 95 -38.3361 96 -38.3362 97 -38.3361 98 -38.3362 99 -38.8965 100 -38.8967 101 -38.8965 102 -38.8967 103 -38.2379 104 -38.2376 105 -38.2379 106 -38.2376 107 -38.7872 108 -38.7871 109 -38.7872 110 -38.7871 111 -38.8351 112 -38.8353 113 -38.8351 114 -38.8353 115 -38.9176 116 -38.9178 117 -38.9176 118 -38.9178 119 -38.6420 120 -38.6421 121 -38.6420 122 -38.6421 123 -38.3321 124 -38.3321 125 -38.3321 126 -38.3321 127 -38.7023 128 -38.7023 129 -38.8590 130 -38.8590 E-fermi : -0.2698 XC(G=0): -8.4712 alpha+bet : -7.6098 Fermi energy: -0.2698189902 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2404 2.00000 2 -28.2404 2.00000 3 -27.9319 2.00000 4 -27.9318 2.00000 5 -27.8478 2.00000 6 -27.8478 2.00000 7 -27.8406 2.00000 8 -27.8406 2.00000 9 -23.4981 2.00000 10 -23.4892 2.00000 11 -23.4355 2.00000 12 -23.4326 2.00000 13 -23.3115 2.00000 14 -23.3042 2.00000 15 -23.2567 2.00000 16 -23.2506 2.00000 17 -20.6309 2.00000 18 -20.6232 2.00000 19 -20.3714 2.00000 20 -20.3563 2.00000 21 -19.9536 2.00000 22 -19.9465 2.00000 23 -19.9440 2.00000 24 -19.9310 2.00000 25 -19.8752 2.00000 26 -19.8738 2.00000 27 -19.8622 2.00000 28 -19.8528 2.00000 29 -19.7999 2.00000 30 -19.7996 2.00000 31 -19.7668 2.00000 32 -19.7641 2.00000 33 -19.7236 2.00000 34 -19.7234 2.00000 35 -19.6978 2.00000 36 -19.6966 2.00000 37 -19.5692 2.00000 38 -19.5622 2.00000 39 -19.3470 2.00000 40 -19.3088 2.00000 41 -19.2735 2.00000 42 -19.2637 2.00000 43 -19.2504 2.00000 44 -19.2374 2.00000 45 -19.2368 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POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29077 -0.00000 3.92814 -0.005414 0.000000 -0.002643 5.56776 -0.00000 5.49889 0.005414 0.000000 0.002643 2.95754 -0.00000 8.88372 -0.001141 0.000000 -0.026669 15.90099 -0.00000 0.54330 0.001141 0.000000 0.026669 22.80606 5.03725 7.95733 -0.005297 -0.005942 -0.003021 15.78480 5.03725 1.33880 0.005297 -0.005942 0.003021 5.91864 3.17646 1.40424 0.005297 0.005942 0.003021 12.93989 3.17646 8.02278 -0.005297 0.005942 -0.003021 9.42927 -0.00000 4.71351 -0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.49619 4.10686 4.74624 -0.000000 0.000000 0.000000 14.36235 4.10686 4.68079 -0.000000 0.000000 0.000000 19.51613 4.07644 2.25234 -0.001848 0.008296 -0.010420 19.07473 4.07644 7.04379 0.001848 0.008296 0.010420 9.20857 4.13727 7.10924 0.001848 -0.008296 0.010420 9.64996 4.13727 2.31779 -0.001848 -0.008296 -0.010420 21.19627 5.43625 4.82109 0.100307 -0.035647 -0.017902 17.39459 5.43625 4.47504 -0.100307 -0.035647 0.017902 7.52843 2.77746 4.54049 -0.100307 0.035647 0.017902 11.33010 2.77746 4.88653 0.100307 0.035647 -0.017902 16.90967 2.74792 9.28137 -0.062200 0.015831 -0.021708 21.68119 2.74792 0.01476 0.062200 0.015831 0.021708 11.81503 5.46579 0.08021 0.062200 -0.015831 0.021708 7.04351 5.46579 9.34682 -0.062200 -0.015831 -0.021708 3.95528 -0.00000 2.58870 0.002107 0.000000 0.003085 14.90326 -0.00000 6.83833 -0.002107 0.000000 -0.003085 2.12172 -0.00000 5.82237 -0.008712 0.000000 -0.038667 16.73681 -0.00000 3.60465 0.008712 0.000000 0.038667 23.16102 6.45098 1.13516 -0.014765 -0.008743 0.001320 15.42984 6.45098 8.16097 0.014765 -0.008743 -0.001320 5.56367 1.76273 8.22642 0.014765 0.008743 -0.001320 13.29486 1.76273 1.20060 -0.014765 0.008743 0.001320 20.33205 3.78460 8.62878 -0.009706 0.009287 -0.000684 18.25882 3.78460 0.66735 0.009706 0.009287 0.000684 8.39265 4.42911 0.73280 0.009706 -0.009287 0.000684 10.46588 4.42911 8.69423 -0.009706 -0.009287 -0.000684 20.76557 4.40083 3.87021 -0.006740 -0.045679 -0.016573 17.82529 4.40083 5.42592 0.006740 -0.045679 0.016573 7.95913 3.81288 5.49137 0.006740 0.045679 0.016573 10.89941 3.81288 3.93565 -0.006740 0.045679 -0.016573 20.65410 5.15621 6.17291 -0.041483 -0.019273 0.068917 17.93676 5.15621 3.12322 0.041483 -0.019273 -0.068917 8.07060 3.05750 3.18867 0.041483 0.019273 -0.068917 10.78794 3.05750 6.23836 -0.041483 0.019273 0.068917 20.76193 6.79113 4.36163 -0.059428 0.138536 -0.060235 17.82893 6.79113 4.93450 0.059428 0.138536 0.060235 7.96276 1.42258 4.99995 0.059428 -0.138536 0.060235 10.89577 1.42258 4.42707 -0.059428 -0.138536 -0.060235 20.29031 1.39993 9.15338 0.007062 -0.011855 -0.017805 18.30055 1.39993 0.14275 -0.007062 -0.011855 0.017805 8.43439 6.81378 0.20820 -0.007062 0.011855 0.017805 10.42414 6.81378 9.21882 0.007062 0.011855 -0.017805 21.17087 3.06284 1.38957 -0.014349 -0.022995 0.002847 17.42000 3.06284 7.90656 0.014349 -0.022995 -0.002847 7.55383 5.15087 7.97200 0.014349 0.022995 -0.002847 11.30470 5.15087 1.45502 -0.014349 0.022995 0.002847 22.68753 5.48077 4.90005 0.003881 -0.013531 -0.004346 15.90333 5.48077 4.39607 -0.003881 -0.013531 0.004346 6.03717 2.73294 4.46152 -0.003881 0.013531 0.004346 12.82136 2.73294 4.96550 0.003881 0.013531 -0.004346 3.42280 2.70594 0.14497 -0.094612 -0.016852 -0.002081 15.43573 2.70594 9.28205 0.094612 -0.016852 0.002081 25.30189 5.50777 9.21661 0.094612 0.016852 0.002081 13.28897 5.50777 0.07952 -0.094612 0.016852 -0.002081 0.80407 -0.00000 2.25707 0.013197 0.000000 0.002553 18.05446 -0.00000 7.16995 -0.013197 0.000000 -0.002553 9.77086 -0.00000 6.78828 -0.014358 0.000000 0.052944 9.08768 -0.00000 2.63874 0.014358 0.000000 -0.052944 3.64366 2.85461 6.21608 0.047419 -0.026789 0.040653 15.21488 2.85461 3.21094 -0.047419 -0.026789 -0.040653 25.08104 5.35910 3.14549 -0.047419 0.026789 -0.040653 13.50982 5.35910 6.15064 0.047419 0.026789 0.040653 20.14114 5.89819 1.48588 -0.009780 0.023873 -0.000978 18.44972 5.89819 7.81025 0.009780 0.023873 0.000978 8.58355 2.31552 7.87570 0.009780 -0.023873 0.000978 10.27498 2.31552 1.55133 -0.009780 -0.023873 -0.000978 19.51795 2.21209 6.26072 0.027119 -0.015098 -0.035470 19.07291 2.21209 3.03541 -0.027119 -0.015098 0.035470 9.20675 6.00162 3.10086 -0.027119 0.015098 0.035470 9.65178 6.00162 6.32617 0.027119 0.015098 -0.035470 3.57797 3.01926 3.25805 -0.014015 -0.000302 -0.017883 15.28056 3.01926 6.16898 0.014015 -0.000302 0.017883 25.14672 5.19445 6.10353 0.014015 0.000302 0.017883 13.44414 5.19445 3.19260 -0.014015 0.000302 -0.017883 12.08356 -0.00000 7.94489 -0.002257 0.000000 -0.003854 6.77498 -0.00000 1.48213 0.002257 0.000000 0.003854 1.79649 -0.00000 2.18638 -0.041918 0.000000 -0.034880 17.06205 -0.00000 7.24065 0.041918 0.000000 0.034880 0.66618 -0.00000 3.22786 0.013412 0.000000 -0.015161 18.19235 -0.00000 6.19916 -0.013412 0.000000 0.015161 10.71446 -0.00000 7.15578 -0.000115 0.000000 0.019113 8.14407 -0.00000 2.27125 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1.78344 5.95223 -0.010788 0.024860 0.007113 18.24511 1.78344 3.34390 0.010788 0.024860 -0.007113 8.37894 6.43027 3.40935 0.010788 -0.024860 -0.007113 10.47959 6.43027 6.01768 -0.010788 -0.024860 0.007113 19.12615 1.58422 6.90425 -0.027999 -0.022861 -0.033520 19.46471 1.58422 2.39188 0.027999 -0.022861 0.033520 9.59855 6.62949 2.45732 0.027999 0.022861 0.033520 9.25999 6.62949 6.96970 -0.027999 0.022861 -0.033520 3.71189 2.04376 3.17206 0.004321 0.004856 -0.007214 15.14665 2.04376 6.25497 -0.004321 0.004856 0.007214 25.01281 6.16995 6.18952 -0.004321 -0.004856 0.007214 13.57805 6.16995 3.10661 0.004321 -0.004856 -0.007214 22.47985 3.20123 2.61591 0.014819 0.014543 0.012539 16.11101 3.20123 6.68022 -0.014819 0.014543 -0.012539 6.24485 5.01248 6.74567 -0.014819 -0.014543 -0.012539 12.61369 5.01248 2.68136 0.014819 -0.014543 0.012539 13.01744 -0.00000 7.60866 0.015347 0.000000 -0.005928 5.84109 -0.00000 1.81836 -0.015347 0.000000 0.005928 12.10798 -0.00000 8.92695 -0.009389 0.000000 0.020283 6.75055 -0.00000 0.50007 0.009389 0.000000 -0.020283 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2791548843 eV energy without entropy= -676.2791548843 energy(sigma->0) = -676.27915488 d Force = 0.4213920E-02[ 0.236E-02, 0.607E-02] d Energy = 0.4168985E-02 0.449E-04 d Force =-0.1421443E+00[-0.142E+00,-0.143E+00] d Ewald =-0.1369803E+01 0.123E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1206635E-01 (-0.4795544E+00) number of electron 559.9999861 magnetization augmentation part 35.1336626 magnetization free energy = -0.676267451832E+03 energy without entropy= -0.676267451832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.8373358E-02 (-0.1164798E-01) number of electron 559.9999861 magnetization augmentation part 35.1194475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0961 1.0961 free energy = -0.676275825191E+03 energy without entropy= -0.676275825191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.1241931E-02 (-0.3277685E-03) number of electron 559.9999861 magnetization augmentation part 35.1156130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4309 1.0825 1.7792 free energy = -0.676274583260E+03 energy without entropy= -0.676274583260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.2911939E-03 (-0.1255025E-03) number of electron 559.9999861 magnetization augmentation part 35.1156130 magnetization free energy = -0.676274292066E+03 energy without entropy= -0.676274292066E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5238 2 -35.5238 3 -35.2120 4 -35.2120 5 -35.1204 6 -35.1204 7 -35.1204 8 -35.1204 9 -39.4581 10 -39.9555 11 -39.1352 12 -39.1352 13 -39.0736 14 -39.0735 15 -39.0736 16 -39.0735 17 -95.0727 18 -95.0727 19 -95.0727 20 -95.0727 21 -94.9244 22 -94.9244 23 -94.9244 24 -94.9244 25 -93.9802 26 -93.9802 27 -93.6362 28 -93.6362 29 -93.3640 30 -93.3640 31 -93.3640 32 -93.3640 33 -74.4639 34 -74.4639 35 -74.4639 36 -74.4639 37 -74.5323 38 -74.5323 39 -74.5323 40 -74.5323 41 -74.6229 42 -74.6229 43 -74.6229 44 -74.6229 45 -74.7535 46 -74.7535 47 -74.7535 48 -74.7535 49 -74.6627 50 -74.6627 51 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-0.2658 XC(G=0): -8.4693 alpha+bet : -7.6064 Fermi energy: -0.2658033094 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2419 2.00000 2 -28.2419 2.00000 3 -27.9463 2.00000 4 -27.9462 2.00000 5 -27.8501 2.00000 6 -27.8501 2.00000 7 -27.8430 2.00000 8 -27.8430 2.00000 9 -23.5041 2.00000 10 -23.4950 2.00000 11 -23.4401 2.00000 12 -23.4370 2.00000 13 -23.3069 2.00000 14 -23.2993 2.00000 15 -23.2515 2.00000 16 -23.2452 2.00000 17 -20.6364 2.00000 18 -20.6286 2.00000 19 -20.3568 2.00000 20 -20.3420 2.00000 21 -19.9737 2.00000 22 -19.9548 2.00000 23 -19.9539 2.00000 24 -19.9486 2.00000 25 -19.8938 2.00000 26 -19.8889 2.00000 27 -19.8754 2.00000 28 -19.8675 2.00000 29 -19.8029 2.00000 30 -19.8016 2.00000 31 -19.7638 2.00000 32 -19.7627 2.00000 33 -19.7265 2.00000 34 -19.7254 2.00000 35 -19.6991 2.00000 36 -19.6974 2.00000 37 -19.5685 2.00000 38 -19.5638 2.00000 39 -19.3817 2.00000 40 -19.3363 2.00000 41 -19.3058 2.00000 42 -19.2739 2.00000 43 -19.2679 2.00000 44 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0.000000 0.033548 12.11409 -0.00000 8.93482 -0.019167 0.000000 0.036195 6.75310 -0.00000 0.50350 0.019167 0.000000 -0.036195 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2742920658 eV energy without entropy= -676.2742920658 energy(sigma->0) = -676.27429207 d Force =-0.3559868E-02[-0.118E-01, 0.471E-02] d Energy =-0.4862818E-02 0.130E-02 d Force =-0.2799088E+00[-0.277E+00,-0.282E+00] d Ewald =-0.2732935E+01 0.245E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.9712510E-03 (-0.2666200E+00) number of electron 559.9999853 magnetization augmentation part 35.1102705 magnetization free energy = -0.676275554511E+03 energy without entropy= -0.676275554511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4844554E-02 (-0.6626064E-02) number of electron 559.9999853 magnetization augmentation part 35.1213713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0519 1.0519 free energy = -0.676280399065E+03 energy without entropy= -0.676280399065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) : 0.7264247E-03 (-0.1545683E-03) number of electron 559.9999853 magnetization augmentation part 35.1213713 magnetization free energy = -0.676279672640E+03 energy without entropy= -0.676279672640E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5191 2 -35.5191 3 -35.2037 4 -35.2037 5 -35.1164 6 -35.1164 7 -35.1164 8 -35.1164 9 -39.4436 10 -39.9489 11 -39.1357 12 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8.1178 0.00000 324 8.1516 0.00000 325 8.1803 0.00000 326 8.1926 0.00000 327 8.2004 0.00000 328 8.2373 0.00000 329 8.2488 0.00000 330 8.4037 0.00000 331 8.4424 0.00000 332 8.4443 0.00000 333 8.4528 0.00000 334 8.4825 0.00000 335 8.5195 0.00000 336 8.5437 0.00000 337 8.5643 0.00000 338 8.5857 0.00000 339 8.6172 0.00000 340 8.6348 0.00000 341 8.6774 0.00000 342 8.7166 0.00000 343 8.7176 0.00000 344 8.7182 0.00000 345 8.7713 0.00000 346 8.8135 0.00000 347 8.8339 0.00000 348 8.8380 0.00000 349 8.8837 0.00000 350 8.9043 0.00000 351 8.9147 0.00000 352 8.9499 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2372 2.00000 2 -28.2372 2.00000 3 -27.9385 2.00000 4 -27.9385 2.00000 5 -27.8464 2.00000 6 -27.8464 2.00000 7 -27.8392 2.00000 8 -27.8392 2.00000 9 -23.5040 2.00000 10 -23.4966 2.00000 11 -23.4424 2.00000 12 -23.4380 2.00000 13 -23.3086 2.00000 14 -23.3002 2.00000 15 -23.2525 2.00000 16 -23.2475 2.00000 17 -20.6328 2.00000 18 -20.6250 2.00000 19 -20.3677 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-676.27967264 d Force = 0.4311360E-02[-0.156E-03, 0.878E-02] d Energy = 0.5380574E-02-0.107E-02 d Force = 0.2090941E+00[ 0.210E+00, 0.208E+00] d Ewald = 0.2026867E+01-0.182E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.9856176E-03 (-0.1496597E-01) number of electron 559.9999855 magnetization augmentation part 35.1239098 magnetization free energy = -0.676281384682E+03 energy without entropy= -0.676281384682E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) :-0.3380680E-03 (-0.4077442E-03) number of electron 559.9999855 magnetization augmentation part 35.1239098 magnetization free energy = -0.676281722751E+03 energy without entropy= -0.676281722751E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5234 2 -35.5234 3 -35.2050 4 -35.2050 5 -35.1192 6 -35.1192 7 -35.1192 8 -35.1192 9 -39.4361 10 -39.9496 11 -39.1400 12 -39.1400 13 -39.0677 14 -39.0677 15 -39.0677 16 -39.0677 17 -95.0648 18 -95.0648 19 -95.0648 20 -95.0648 21 -94.9278 22 -94.9278 23 -94.9278 24 -94.9278 25 -93.9813 26 -93.9813 27 -93.6367 28 -93.6367 29 -93.3667 30 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-.883E+02 -.924E-02 0.000E+00 0.810E+01 -.309E-02 -.710E-07 -.181E-02 ----------------------------------------------------------------------------------------------- 0.439E-10 0.718E-10 -.248E-09 -.888E-13 0.512E-12 0.455E-12 -.178E-13 0.977E-14 -.533E-14 -.220E-10 -.108E-09 0.256E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29105 -0.00000 3.92974 -0.001109 -0.000000 -0.002189 5.57013 -0.00000 5.50175 0.001109 -0.000000 0.002189 2.95832 -0.00000 8.88436 -0.000854 -0.000000 -0.026048 15.90286 -0.00000 0.54712 0.000854 -0.000000 0.026048 22.80891 5.03595 7.96132 -0.006686 -0.003877 -0.000278 15.78632 5.03595 1.34128 0.006686 -0.003877 0.000278 5.91929 3.17629 1.40572 0.006686 0.003877 0.000278 12.94188 3.17629 8.02576 -0.006686 0.003877 -0.000278 9.43059 -0.00000 4.71574 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.49707 4.10612 4.74797 0.000000 -0.000000 -0.000000 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16.11270 3.20066 6.68338 -0.005337 0.021738 -0.007838 6.24567 5.01157 6.74783 -0.005337 -0.021738 -0.007838 12.61551 5.01157 2.68366 0.005337 -0.021738 0.007838 13.01955 -0.00000 7.61314 0.029704 -0.000000 -0.015641 5.84163 -0.00000 1.81835 -0.029704 -0.000000 0.015641 12.10984 -0.00000 8.93012 -0.013637 -0.000000 0.023665 6.75134 -0.00000 0.50137 0.013637 -0.000000 -0.023665 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2817227505 eV energy without entropy= -676.2817227505 energy(sigma->0) = -676.28172275 d Force = 0.2223007E-02[ 0.194E-02, 0.250E-02] d Energy = 0.2050110E-02 0.173E-03 d Force = 0.7006166E+00[ 0.701E+00, 0.700E+00] d Ewald = 0.2936891E+00 0.407E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002050 1 .order -0.002135 -0.002352 -0.001919 (g-gl).g = 0.368E-01 g.g = 0.371E-01 gl.gl = 0.206E-01 g(Force) = 0.346E-01 g(Stress)= 0.248E-02 ortho =-0.229E-02 gamma = 1.78777 trial = 0.07130 opt step = 0.28520 (harmonic = 0.38726) maximal distance =0.01060562 next E = -676.286059 (d E = -0.00639) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2650359E-02 (-0.1264975E+00) number of electron 559.9999859 magnetization augmentation part 35.1263256 magnetization free energy = -0.676284035041E+03 energy without entropy= -0.676284035041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2102965E-02 (-0.2906422E-02) number of electron 559.9999859 magnetization augmentation part 35.1210217 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0389 1.0389 free energy = -0.676286138006E+03 energy without entropy= -0.676286138006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.3329382E-03 (-0.7792351E-04) number of electron 559.9999859 magnetization augmentation part 35.1210217 magnetization free energy = -0.676285805068E+03 energy without entropy= -0.676285805068E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5246 2 -35.5246 3 -35.2110 4 -35.2110 5 -35.1237 6 -35.1237 7 -35.1237 8 -35.1237 9 -39.4257 10 -39.9439 11 -39.1500 12 -39.1500 13 -39.0693 14 -39.0693 15 -39.0693 16 -39.0693 17 -95.0725 18 -95.0725 19 -95.0725 20 -95.0725 21 -94.9256 22 -94.9256 23 -94.9256 24 -94.9256 25 -93.9824 26 -93.9824 27 -93.6383 28 -93.6383 29 -93.3664 30 -93.3665 31 -93.3664 32 -93.3665 33 -74.4629 34 -74.4629 35 -74.4629 36 -74.4629 37 -74.5424 38 -74.5424 39 -74.5424 40 -74.5424 41 -74.6062 42 -74.6062 43 -74.6062 44 -74.6062 45 -74.7129 46 -74.7129 47 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0.195E-12 -.165E-12 0.171E-12 -.355E-14 0.178E-14 0.178E-13 0.159E-10 -.890E-11 -.954E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29011 -0.00000 3.93125 -0.003546 -0.000000 -0.002744 5.57229 -0.00000 5.50487 0.003546 0.000000 0.002744 2.95880 -0.00000 8.88468 -0.002143 0.000000 -0.026326 15.90359 -0.00000 0.55144 0.002143 -0.000000 0.026326 22.81002 5.03482 7.96536 -0.010820 -0.002522 0.000615 15.78669 5.03482 1.34385 0.010820 -0.002522 -0.000615 5.91953 3.17637 1.40731 0.010820 0.002522 -0.000615 12.94286 3.17637 8.02881 -0.010820 0.002522 0.000615 9.43120 -0.00000 4.71806 0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 0.000000 0.000000 0.000000 4.49762 4.10560 4.74979 0.000000 0.000000 0.000000 14.36478 4.10560 4.68633 0.000000 0.000000 0.000000 19.51893 4.07463 2.25819 -0.006984 0.005838 -0.040059 19.07778 4.07463 7.05102 0.006984 0.005838 0.040059 9.21063 4.13656 7.11448 0.006984 -0.005838 0.040059 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5.84152 -0.00000 1.81827 -0.040738 0.000000 0.024554 12.11069 -0.00000 8.93354 -0.018412 0.000000 0.022932 6.75171 -0.00000 0.50258 0.018412 0.000000 -0.022932 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2858050680 eV energy without entropy= -676.2858050680 energy(sigma->0) = -676.28580507 d Force = 0.4249227E-02[ 0.267E-02, 0.583E-02] d Energy = 0.4082317E-02 0.167E-03 d Force = 0.2107372E+01[ 0.211E+01, 0.210E+01] d Ewald = 0.8873021E+00 0.122E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1068352E-01 (-0.5019168E+00) number of electron 559.9999864 magnetization augmentation part 35.1293932 magnetization free energy = -0.676275454489E+03 energy without entropy= -0.676275454489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.8698657E-02 (-0.1162891E-01) number of electron 559.9999864 magnetization augmentation part 35.1195169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0115 1.0115 free energy = -0.676284153146E+03 energy without entropy= -0.676284153146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1001454E-02 (-0.3293032E-03) number of electron 559.9999864 magnetization augmentation part 35.1152249 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5320 1.0310 2.0331 free energy = -0.676283151693E+03 energy without entropy= -0.676283151693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.3856080E-03 (-0.1679853E-03) number of electron 559.9999864 magnetization augmentation part 35.1152249 magnetization free energy = -0.676282766085E+03 energy without entropy= -0.676282766085E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5255 2 -35.5255 3 -35.2267 4 -35.2267 5 -35.1368 6 -35.1368 7 -35.1368 8 -35.1368 9 -39.3941 10 -39.9191 11 -39.1808 12 -39.1808 13 -39.0714 14 -39.0714 15 -39.0714 16 -39.0714 17 -95.0900 18 -95.0900 19 -95.0900 20 -95.0900 21 -94.9172 22 -94.9172 23 -94.9172 24 -94.9172 25 -93.9869 26 -93.9869 27 -93.6417 28 -93.6417 29 -93.3645 30 -93.3645 31 -93.3645 32 -93.3645 33 -74.4439 34 -74.4439 35 -74.4439 36 -74.4439 37 -74.5496 38 -74.5496 39 -74.5496 40 -74.5496 41 -74.6128 42 -74.6128 43 -74.6128 44 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-0.048941 0.032498 12.61860 5.00929 2.69107 -0.070273 -0.048941 -0.032498 13.02353 -0.00000 7.62727 0.060261 -0.000000 -0.040417 5.84130 -0.00000 1.81812 -0.060261 -0.000000 0.040417 12.11238 -0.00000 8.94037 -0.028885 -0.000000 0.019323 6.75246 -0.00000 0.50501 0.028885 -0.000000 -0.019323 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2827660850 eV energy without entropy= -676.2827660850 energy(sigma->0) = -676.28276608 d Force =-0.2298643E-02[-0.993E-02, 0.533E-02] d Energy =-0.3038983E-02 0.740E-03 d Force = 0.4239276E+01[ 0.426E+01, 0.422E+01] d Ewald = 0.1802459E+01 0.244E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3585653E-03 (-0.2274701E+00) number of electron 559.9999861 magnetization augmentation part 35.1108465 magnetization free energy = -0.676282793128E+03 energy without entropy= -0.676282793128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4133482E-02 (-0.5338787E-02) number of electron 559.9999861 magnetization augmentation part 35.1179417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9936 0.9936 free energy = -0.676286926609E+03 energy without entropy= -0.676286926609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4128 total energy-change (2. order) : 0.4773900E-03 (-0.1329766E-03) number of electron 559.9999861 magnetization augmentation part 35.1179417 magnetization free energy = -0.676286449219E+03 energy without entropy= -0.676286449219E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.029252 3.95908 -0.00000 2.59108 -0.007360 0.000000 -0.003855 14.90412 -0.00000 6.84810 0.007360 0.000000 0.003855 2.12381 -0.00000 5.81521 -0.001812 0.000000 -0.032187 16.73939 -0.00000 3.62397 0.001812 0.000000 0.032187 23.16156 6.44727 1.14111 0.008369 -0.010161 -0.003405 15.43613 6.44727 8.17247 -0.008369 -0.010161 0.003405 5.56889 1.76323 8.23527 -0.008369 0.010161 0.003405 13.29431 1.76323 1.20391 0.008369 0.010161 -0.003405 20.33351 3.78444 8.64388 0.025313 -0.017658 0.020578 18.26418 3.78444 0.66971 -0.025313 -0.017658 -0.020578 8.39693 4.42606 0.73250 -0.025313 0.017658 -0.020578 10.46627 4.42606 8.70668 0.025313 0.017658 0.020578 20.76831 4.39568 3.87714 0.049958 0.006500 0.087835 17.82938 4.39568 5.43644 -0.049958 0.006500 -0.087835 7.96214 3.81482 5.49924 -0.049958 -0.006500 -0.087835 10.90107 3.81482 3.93994 0.049958 -0.006500 0.087835 20.65609 5.15779 6.18365 0.019053 -0.032502 -0.048808 17.94160 5.15779 3.12993 -0.019053 -0.032502 0.048808 8.07436 3.05271 3.19273 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2.70505 9.29338 -0.043742 -0.032921 0.000965 25.31075 5.50546 9.23058 -0.043742 0.032921 0.000965 13.28694 5.50546 0.08300 0.043742 0.032921 -0.000965 0.80835 -0.00000 2.25705 0.026178 0.000000 -0.002551 18.05485 -0.00000 7.18213 -0.026178 0.000000 0.002551 9.78032 -0.00000 6.79548 -0.043831 0.000000 -0.025401 9.08288 -0.00000 2.64370 0.043831 0.000000 0.025401 3.64910 2.84976 6.22305 -0.044128 0.066639 -0.078421 15.21411 2.84976 3.21613 0.044128 0.066639 0.078421 25.08135 5.36074 3.15333 0.044128 -0.066639 0.078421 13.51634 5.36074 6.16025 -0.044128 -0.066639 -0.078421 20.14770 5.89854 1.49306 -0.009800 0.004072 0.031503 18.44998 5.89854 7.82052 0.009800 0.004072 -0.031503 8.58274 2.31196 7.88332 0.009800 -0.004072 -0.031503 10.28046 2.31196 1.55586 -0.009800 -0.004072 0.031503 19.52355 2.21025 6.26913 0.000506 0.029765 -0.041147 19.07413 2.21025 3.04445 -0.000506 0.029765 0.041147 9.20689 6.00025 3.10725 -0.000506 -0.029765 0.041147 9.65631 6.00025 6.33193 0.000506 -0.029765 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0.010698 -0.041904 -0.001007 15.79500 2.09032 3.45355 -0.010698 -0.041904 0.001007 25.66224 6.12019 3.39075 -0.010698 0.041904 0.001007 12.93544 6.12019 5.92284 0.010698 0.041904 -0.001007 21.11838 5.98221 1.29824 0.023476 -0.021201 -0.024450 17.47930 5.98221 8.01534 -0.023476 -0.021201 0.024450 7.61206 2.22829 8.07814 -0.023476 0.021201 0.024450 11.25114 2.22829 1.36104 0.023476 0.021201 -0.024450 19.99666 6.46818 2.27710 0.026435 -0.016772 0.000628 18.60103 6.46818 7.03648 -0.026435 -0.016772 -0.000628 8.73379 1.74232 7.09928 -0.026435 0.016772 -0.000628 10.12942 1.74232 2.33990 0.026435 0.016772 0.000628 20.34981 1.78396 5.95838 0.052442 0.003565 -0.029400 18.24787 1.78396 3.35520 -0.052442 0.003565 0.029400 8.38063 6.42654 3.41800 -0.052442 -0.003565 0.029400 10.48257 6.42654 6.02118 0.052442 -0.003565 -0.029400 19.13290 1.57623 6.90563 -0.063225 -0.037473 0.012612 19.46478 1.57623 2.40795 0.063225 -0.037473 -0.012612 9.59754 6.63427 2.47075 0.063225 0.037473 -0.012612 9.26566 6.63427 6.96843 -0.063225 0.037473 0.012612 3.71219 2.04264 3.17306 0.009280 0.034371 0.001098 15.15101 2.04264 6.26612 -0.009280 0.034371 -0.001098 25.01825 6.16787 6.20332 -0.009280 -0.034371 -0.001098 13.57943 6.16787 3.11026 0.009280 -0.034371 0.001098 22.48446 3.20020 2.62496 -0.038772 0.037051 -0.016142 16.11322 3.20020 6.68862 0.038772 0.037051 0.016142 6.24598 5.01031 6.75142 0.038772 -0.037051 0.016142 12.61722 5.01031 2.68776 -0.038772 -0.037051 -0.016142 13.02176 -0.00000 7.62096 0.045942 -0.000000 -0.028075 5.84145 -0.00000 1.81822 -0.045942 0.000000 0.028075 12.11125 -0.00000 8.93580 -0.022880 -0.000000 0.020027 6.75196 -0.00000 0.50338 0.022880 0.000000 -0.020027 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2864492194 eV energy without entropy= -676.2864492194 energy(sigma->0) = -676.28644922 d Force = 0.3398851E-02[ 0.149E-03, 0.665E-02] d Energy = 0.3683134E-02-0.284E-03 d Force =-0.2840971E+01[-0.283E+01,-0.285E+01] d Ewald =-0.1210423E+01-0.163E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1699925E-02 (-0.2364023E-01) number of electron 559.9999860 magnetization augmentation part 35.1181845 magnetization free energy = -0.676288626534E+03 energy without entropy= -0.676288626534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6076463E-03 (-0.7009570E-03) number of electron 559.9999860 magnetization augmentation part 35.1181845 magnetization free energy = -0.676289234181E+03 energy without entropy= -0.676289234181E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5265 2 -35.5265 3 -35.2192 4 -35.2192 5 -35.1330 6 -35.1330 7 -35.1330 8 -35.1330 9 -39.4013 10 -39.9264 11 -39.1713 12 -39.1713 13 -39.0683 14 -39.0683 15 -39.0683 16 -39.0683 17 -95.0759 18 -95.0759 19 -95.0759 20 -95.0759 21 -94.9229 22 -94.9229 23 -94.9229 24 -94.9229 25 -93.9864 26 -93.9864 27 -93.6438 28 -93.6438 29 -93.3677 30 -93.3677 31 -93.3677 32 -93.3677 33 -74.4639 34 -74.4638 35 -74.4639 36 -74.4638 37 -74.5483 38 -74.5484 39 -74.5483 40 -74.5484 41 -74.6005 42 -74.6005 43 -74.6005 44 -74.6005 45 -74.7044 46 -74.7044 47 -74.7044 48 -74.7044 49 -74.6400 50 -74.6400 51 -74.6400 52 -74.6400 53 -74.5799 54 -74.5799 55 -74.5799 56 -74.5799 57 -74.6576 58 -74.6576 59 -74.6576 60 -74.6576 61 -74.2583 62 -74.2583 63 -74.2583 64 -74.2583 65 -75.9472 66 -75.9472 67 -75.4484 68 -75.4484 69 -75.3061 70 -75.3061 71 -75.3061 72 -75.3061 73 -74.9391 74 -74.9392 75 -74.9391 76 -74.9392 77 -75.2361 78 -75.2361 79 -75.2361 80 -75.2361 81 -75.1428 82 -75.1427 83 -75.1428 84 -75.1427 85 -75.2556 86 -75.2556 87 -39.1126 88 -39.1126 89 -39.7009 90 -39.7009 91 -38.2373 92 -38.2373 93 -39.5713 94 -39.5713 95 -38.3917 96 -38.3918 97 -38.3917 98 -38.3918 99 -38.9160 100 -38.9162 101 -38.9160 102 -38.9162 103 -38.2050 104 -38.2048 105 -38.2050 106 -38.2048 107 -38.7661 108 -38.7661 109 -38.7661 110 -38.7661 111 -38.8575 112 -38.8577 113 -38.8575 114 -38.8577 115 -38.9167 116 -38.9168 117 -38.9167 118 -38.9168 119 -38.6520 120 -38.6521 121 -38.6520 122 -38.6521 123 -38.3637 124 -38.3637 125 -38.3637 126 -38.3637 127 -38.6966 128 -38.6966 129 -38.8506 130 -38.8506 E-fermi : -0.2831 XC(G=0): -8.4693 alpha+bet : -7.6063 Fermi energy: -0.2831465730 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2443 2.00000 2 -28.2443 2.00000 3 -27.9531 2.00000 4 -27.9530 2.00000 5 -27.8624 2.00000 6 -27.8623 2.00000 7 -27.8553 2.00000 8 -27.8552 2.00000 9 -23.4816 2.00000 10 -23.4727 2.00000 11 -23.4189 2.00000 12 -23.4161 2.00000 13 -23.3102 2.00000 14 -23.3029 2.00000 15 -23.2552 2.00000 16 -23.2492 2.00000 17 -20.6466 2.00000 18 -20.6390 2.00000 19 -20.3321 2.00000 20 -20.3173 2.00000 21 -19.9751 2.00000 22 -19.9719 2.00000 23 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3.39185 -0.014326 0.034971 -0.001536 12.93614 6.12041 5.92268 0.014326 0.034971 0.001536 21.11952 5.98112 1.29846 0.008571 -0.020586 -0.021558 17.47857 5.98112 8.01606 -0.008571 -0.020586 0.021558 7.61125 2.22895 8.07873 -0.008571 0.020586 0.021558 11.25221 2.22895 1.36113 0.008571 0.020586 -0.021558 19.99924 6.46715 2.27857 0.022650 -0.007054 0.014179 18.59885 6.46715 7.03595 -0.022650 -0.007054 -0.014179 8.73154 1.74292 7.09862 -0.022650 0.007054 -0.014179 10.13193 1.74292 2.34124 0.022650 0.007054 0.014179 20.35042 1.78412 5.95811 0.049500 0.005441 -0.027829 18.24767 1.78412 3.35642 -0.049500 0.005441 0.027829 8.38036 6.42595 3.41909 -0.049500 -0.005441 0.027829 10.48311 6.42595 6.02078 0.049500 -0.005441 -0.027829 19.13310 1.57466 6.90482 -0.054086 -0.017861 -0.002086 19.46499 1.57466 2.40971 0.054086 -0.017861 0.002086 9.59767 6.63541 2.47238 0.054086 0.017861 0.002086 9.26579 6.63541 6.96749 -0.054086 0.017861 -0.002086 3.71217 2.04272 3.17288 0.012198 0.015931 0.000272 15.15130 2.04272 6.26699 -0.012198 0.015931 -0.000272 25.01861 6.16735 6.20432 -0.012198 -0.015931 -0.000272 13.57948 6.16735 3.11021 0.012198 -0.015931 0.000272 22.48463 3.20033 2.62544 -0.026402 0.033315 -0.009300 16.11346 3.20033 6.68908 0.026402 0.033315 0.009300 6.24614 5.00974 6.75175 0.026402 -0.033315 0.009300 12.61732 5.00974 2.68811 -0.026402 -0.033315 -0.009300 13.02242 -0.00000 7.62178 0.034352 -0.000000 -0.024681 5.84105 -0.00000 1.81808 -0.034352 -0.000000 0.024681 12.11120 -0.00000 8.93635 -0.022168 -0.000000 0.026806 6.75226 -0.00000 0.50352 0.022168 -0.000000 -0.026806 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2892341808 eV energy without entropy= -676.2892341808 energy(sigma->0) = -676.28923418 d Force = 0.2877415E-02[ 0.230E-02, 0.345E-02] d Energy = 0.2784961E-02 0.925E-04 d Force = 0.6366050E+00[ 0.637E+00, 0.637E+00] d Ewald = 0.6686746E+00-0.321E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002785 1 .order -0.002827 -0.003379 -0.002274 (g-gl).g = 0.228E-01 g.g = 0.255E-01 gl.gl = 0.371E-01 g(Force) = 0.246E-01 g(Stress)= 0.899E-03 ortho =-0.284E-02 gamma = 0.61511 trial = 0.14236 opt step = 0.43535 (harmonic = 0.43535) maximal distance =0.00966209 next E = -676.291616 (d E = -0.00517) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1800997E-02 (-0.9479614E-01) number of electron 559.9999859 magnetization augmentation part 35.1150877 magnetization free energy = -0.676290427532E+03 energy without entropy= -0.676290427532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1874645E-02 (-0.2369460E-02) number of electron 559.9999859 magnetization augmentation part 35.1144196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1205 1.1205 free energy = -0.676292302177E+03 energy without entropy= -0.676292302177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.2015518E-03 (-0.6028553E-04) number of electron 559.9999859 magnetization augmentation part 35.1144196 magnetization free energy = -0.676292100625E+03 energy without entropy= -0.676292100625E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5266 2 -35.5266 3 -35.2186 4 -35.2186 5 -35.1315 6 -35.1315 7 -35.1315 8 -35.1315 9 -39.3901 10 -39.9259 11 -39.1732 12 -39.1732 13 -39.0742 14 -39.0742 15 -39.0742 16 -39.0742 17 -95.0786 18 -95.0786 19 -95.0786 20 -95.0786 21 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-38.1942 105 -38.1945 106 -38.1942 107 -38.7711 108 -38.7710 109 -38.7711 110 -38.7710 111 -38.8554 112 -38.8555 113 -38.8554 114 -38.8555 115 -38.9022 116 -38.9022 117 -38.9022 118 -38.9022 119 -38.6624 120 -38.6625 121 -38.6624 122 -38.6625 123 -38.3595 124 -38.3594 125 -38.3595 126 -38.3594 127 -38.6851 128 -38.6851 129 -38.8531 130 -38.8531 E-fermi : -0.2875 XC(G=0): -8.4695 alpha+bet : -7.6063 Fermi energy: -0.2874669579 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2445 2.00000 2 -28.2445 2.00000 3 -27.9523 2.00000 4 -27.9523 2.00000 5 -27.8608 2.00000 6 -27.8608 2.00000 7 -27.8537 2.00000 8 -27.8537 2.00000 9 -23.4796 2.00000 10 -23.4709 2.00000 11 -23.4172 2.00000 12 -23.4145 2.00000 13 -23.3137 2.00000 14 -23.3063 2.00000 15 -23.2580 2.00000 16 -23.2519 2.00000 17 -20.6537 2.00000 18 -20.6463 2.00000 19 -20.3222 2.00000 20 -20.3073 2.00000 21 -19.9717 2.00000 22 -19.9686 2.00000 23 -19.9592 2.00000 24 -19.9362 2.00000 25 -19.8959 2.00000 26 -19.8883 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2.00000 127 -7.1193 2.00000 128 -7.0903 2.00000 129 -6.9441 2.00000 130 -6.9103 2.00000 131 -6.7751 2.00000 132 -6.7717 2.00000 133 -6.7697 2.00000 134 -6.7224 2.00000 135 -6.7136 2.00000 136 -6.6283 2.00000 137 -6.5795 2.00000 138 -6.5134 2.00000 139 -6.4722 2.00000 140 -6.4127 2.00000 141 -6.4121 2.00000 142 -6.3793 2.00000 143 -6.2979 2.00000 144 -6.2897 2.00000 145 -6.1592 2.00000 146 -6.1345 2.00000 147 -5.9790 2.00000 148 -5.9268 2.00000 149 -5.7027 2.00000 150 -5.6912 2.00000 151 -5.5718 2.00000 152 -5.4968 2.00000 153 -5.4656 2.00000 154 -5.4608 2.00000 155 -5.1313 2.00000 156 -5.0552 2.00000 157 -5.0442 2.00000 158 -4.8533 2.00000 159 -4.8439 2.00000 160 -4.8058 2.00000 161 -4.7957 2.00000 162 -4.6293 2.00000 163 -4.6016 2.00000 164 -4.5561 2.00000 165 -4.4772 2.00000 166 -4.4369 2.00000 167 -4.2918 2.00000 168 -4.2772 2.00000 169 -4.0053 2.00000 170 -3.9141 2.00000 171 -3.7627 2.00000 172 -3.7487 2.00000 173 -3.6484 2.00000 174 -3.6438 2.00000 175 -3.6375 2.00000 176 -3.6249 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2.00000 227 -1.9473 2.00000 228 -1.9212 2.00000 229 -1.8298 2.00000 230 -1.8247 2.00000 231 -1.7965 2.00000 232 -1.7853 2.00000 233 -1.7667 2.00000 234 -1.7655 2.00000 235 -1.7382 2.00000 236 -1.6951 2.00000 237 -1.6457 2.00000 238 -1.6139 2.00000 239 -1.5278 2.00000 240 -1.5199 2.00000 241 -1.5171 2.00000 242 -1.4946 2.00000 243 -1.4364 2.00000 244 -1.4124 2.00000 245 -1.3574 2.00000 246 -1.3018 2.00000 247 -1.3007 2.00000 248 -1.2945 2.00000 249 -1.2322 2.00000 250 -1.2281 2.00000 251 -1.2076 2.00000 252 -1.1786 2.00000 253 -1.1753 2.00000 254 -1.1644 2.00000 255 -1.1497 2.00000 256 -1.1393 2.00000 257 -1.0846 2.00000 258 -1.0822 2.00000 259 -1.0779 2.00000 260 -1.0648 2.00000 261 -1.0441 2.00000 262 -1.0345 2.00000 263 -1.0286 2.00000 264 -1.0223 2.00000 265 -0.9820 2.00000 266 -0.9804 2.00000 267 -0.9427 2.00000 268 -0.9388 2.00000 269 -0.9199 2.00000 270 -0.9136 2.00000 271 -0.9010 2.00000 272 -0.8951 2.00000 273 -0.8624 2.00000 274 -0.8542 2.00000 275 -0.7837 2.00000 276 -0.7490 2.00000 277 -0.7469 2.00000 278 -0.7334 2.00000 279 -0.6129 2.00000 280 -0.5998 2.00000 281 4.2601 0.00000 282 5.2345 0.00000 283 5.5289 0.00000 284 5.9488 0.00000 285 6.0704 0.00000 286 6.1785 0.00000 287 6.2199 0.00000 288 6.3468 0.00000 289 6.3705 0.00000 290 6.3875 0.00000 291 6.7390 0.00000 292 6.7462 0.00000 293 6.8109 0.00000 294 6.9090 0.00000 295 7.0151 0.00000 296 7.0250 0.00000 297 7.1384 0.00000 298 7.1772 0.00000 299 7.2616 0.00000 300 7.3142 0.00000 301 7.4135 0.00000 302 7.4362 0.00000 303 7.4557 0.00000 304 7.5095 0.00000 305 7.5130 0.00000 306 7.5600 0.00000 307 7.5898 0.00000 308 7.6067 0.00000 309 7.6751 0.00000 310 7.6940 0.00000 311 7.7246 0.00000 312 7.7929 0.00000 313 7.8075 0.00000 314 7.8150 0.00000 315 7.8889 0.00000 316 7.9317 0.00000 317 7.9322 0.00000 318 7.9440 0.00000 319 7.9671 0.00000 320 7.9920 0.00000 321 7.9927 0.00000 322 7.9998 0.00000 323 8.1036 0.00000 324 8.1411 0.00000 325 8.1702 0.00000 326 8.1862 0.00000 327 8.1997 0.00000 328 8.2108 0.00000 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1.29893 -0.022013 -0.019502 -0.017650 17.47704 5.97887 8.01754 0.022013 -0.019502 0.017650 7.60959 2.23030 8.07994 0.022013 0.019502 0.017650 11.25442 2.23030 1.36133 -0.022013 0.019502 -0.017650 20.00456 6.46502 2.28159 0.016309 0.015073 0.042330 18.59436 6.46502 7.03487 -0.016309 0.015073 -0.042330 8.72690 1.74415 7.09728 -0.016309 -0.015073 -0.042330 10.13711 1.74415 2.34400 0.016309 -0.015073 0.042330 20.35168 1.78443 5.95754 0.047557 0.008190 -0.029142 18.24725 1.78443 3.35892 -0.047557 0.008190 0.029142 8.37979 6.42475 3.42133 -0.047557 -0.008190 0.029142 10.48422 6.42475 6.01995 0.047557 -0.008190 -0.029142 19.13352 1.57143 6.90315 -0.034192 0.022944 -0.035346 19.46540 1.57143 2.41331 0.034192 0.022944 0.035346 9.59794 6.63775 2.47572 0.034192 -0.022944 0.035346 9.26607 6.63775 6.96556 -0.034192 -0.022944 -0.035346 3.71213 2.04290 3.17249 0.018192 -0.025467 -0.003241 15.15188 2.04290 6.26878 -0.018192 -0.025467 0.003241 25.01934 6.16628 6.20638 -0.018192 0.025467 0.003241 13.57959 6.16628 3.11009 0.018192 0.025467 -0.003241 22.48499 3.20061 2.62643 -0.000834 0.025559 0.004716 16.11394 3.20061 6.69004 0.000834 0.025559 -0.004716 6.24648 5.00856 6.75244 0.000834 -0.025559 -0.004716 12.61753 5.00856 2.68883 -0.000834 -0.025559 0.004716 13.02379 -0.00000 7.62347 0.012117 -0.000000 -0.016844 5.84022 -0.00000 1.81781 -0.012117 -0.000000 0.016844 12.11111 -0.00000 8.93748 -0.021742 -0.000000 0.038883 6.75290 -0.00000 0.50379 0.021742 -0.000000 -0.038883 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2921006252 eV energy without entropy= -676.2921006252 energy(sigma->0) = -676.29210063 d Force = 0.2965939E-02[ 0.120E-02, 0.473E-02] d Energy = 0.2866444E-02 0.995E-04 d Force = 0.1310423E+01[ 0.131E+01, 0.131E+01] d Ewald = 0.1376462E+01-0.660E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.2779577E-03 (-0.9803747E-02) number of electron 559.9999858 magnetization augmentation part 35.1145059 magnetization free energy = -0.676292024219E+03 energy without entropy= -0.676292024219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1589546E-03 (-0.2335236E-03) number of electron 559.9999858 magnetization augmentation part 35.1145059 magnetization free energy = -0.676292183174E+03 energy without entropy= -0.676292183174E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5268 2 -35.5268 3 -35.2183 4 -35.2183 5 -35.1308 6 -35.1308 7 -35.1308 8 -35.1308 9 -39.3832 10 -39.9256 11 -39.1750 12 -39.1750 13 -39.0777 14 -39.0777 15 -39.0777 16 -39.0777 17 -95.0786 18 -95.0786 19 -95.0786 20 -95.0786 21 -94.9233 22 -94.9233 23 -94.9233 24 -94.9233 25 -93.9789 26 -93.9789 27 -93.6462 28 -93.6462 29 -93.3718 30 -93.3718 31 -93.3718 32 -93.3718 33 -74.4877 34 -74.4877 35 -74.4877 36 -74.4877 37 -74.5525 38 -74.5525 39 -74.5525 40 -74.5525 41 -74.5937 42 -74.5937 43 -74.5937 44 -74.5937 45 -74.6965 46 -74.6965 47 -74.6965 48 -74.6965 49 -74.6381 50 -74.6381 51 -74.6381 52 -74.6381 53 -74.5909 54 -74.5909 55 -74.5909 56 -74.5909 57 -74.6711 58 -74.6711 59 -74.6711 60 -74.6711 61 -74.2345 62 -74.2345 63 -74.2345 64 -74.2345 65 -75.9563 66 -75.9563 67 -75.4215 68 -75.4215 69 -75.3063 70 -75.3063 71 -75.3063 72 -75.3063 73 -74.9378 74 -74.9378 75 -74.9378 76 -74.9378 77 -75.2353 78 -75.2352 79 -75.2353 80 -75.2352 81 -75.1453 82 -75.1452 83 -75.1453 84 -75.1452 85 -75.2495 86 -75.2495 87 -39.1328 88 -39.1328 89 -39.7043 90 -39.7043 91 -38.2094 92 -38.2094 93 -39.5718 94 -39.5718 95 -38.3774 96 -38.3775 97 -38.3774 98 -38.3775 99 -38.9084 100 -38.9085 101 -38.9084 102 -38.9085 103 -38.1902 104 -38.1899 105 -38.1902 106 -38.1899 107 -38.7709 108 -38.7708 109 -38.7709 110 -38.7708 111 -38.8547 112 -38.8548 113 -38.8547 114 -38.8548 115 -38.8982 116 -38.8983 117 -38.8982 118 -38.8983 119 -38.6656 120 -38.6657 121 -38.6656 122 -38.6657 123 -38.3596 124 -38.3596 125 -38.3596 126 -38.3596 127 -38.6795 128 -38.6795 129 -38.8525 130 -38.8525 E-fermi : -0.2897 XC(G=0): -8.4695 alpha+bet : -7.6063 Fermi energy: -0.2897107572 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2448 2.00000 2 -28.2448 2.00000 3 -27.9520 2.00000 4 -27.9519 2.00000 5 -27.8601 2.00000 6 -27.8601 2.00000 7 -27.8530 2.00000 8 -27.8530 2.00000 9 -23.4785 2.00000 10 -23.4698 2.00000 11 -23.4162 2.00000 12 -23.4135 2.00000 13 -23.3160 2.00000 14 -23.3086 2.00000 15 -23.2600 2.00000 16 -23.2539 2.00000 17 -20.6568 2.00000 18 -20.6494 2.00000 19 -20.3171 2.00000 20 -20.3023 2.00000 21 -19.9705 2.00000 22 -19.9674 2.00000 23 -19.9568 2.00000 24 -19.9340 2.00000 25 -19.8936 2.00000 26 -19.8859 2.00000 27 -19.8833 2.00000 28 -19.8645 2.00000 29 -19.7925 2.00000 30 -19.7899 2.00000 31 -19.7806 2.00000 32 -19.7799 2.00000 33 -19.7484 2.00000 34 -19.7439 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0.00000 285 6.0719 0.00000 286 6.1776 0.00000 287 6.2191 0.00000 288 6.3490 0.00000 289 6.3716 0.00000 290 6.3888 0.00000 291 6.7394 0.00000 292 6.7466 0.00000 293 6.8102 0.00000 294 6.9092 0.00000 295 7.0155 0.00000 296 7.0236 0.00000 297 7.1381 0.00000 298 7.1781 0.00000 299 7.2610 0.00000 300 7.3150 0.00000 301 7.4131 0.00000 302 7.4351 0.00000 303 7.4574 0.00000 304 7.5091 0.00000 305 7.5122 0.00000 306 7.5592 0.00000 307 7.5888 0.00000 308 7.6066 0.00000 309 7.6750 0.00000 310 7.6933 0.00000 311 7.7247 0.00000 312 7.7943 0.00000 313 7.8068 0.00000 314 7.8156 0.00000 315 7.8897 0.00000 316 7.9316 0.00000 317 7.9323 0.00000 318 7.9439 0.00000 319 7.9678 0.00000 320 7.9916 0.00000 321 7.9926 0.00000 322 7.9991 0.00000 323 8.1030 0.00000 324 8.1410 0.00000 325 8.1701 0.00000 326 8.1865 0.00000 327 8.2002 0.00000 328 8.2109 0.00000 329 8.2377 0.00000 330 8.3707 0.00000 331 8.4164 0.00000 332 8.4364 0.00000 333 8.4517 0.00000 334 8.4779 0.00000 335 8.5074 0.00000 336 8.5455 0.00000 337 8.5476 0.00000 338 8.5793 0.00000 339 8.6018 0.00000 340 8.6313 0.00000 341 8.6615 0.00000 342 8.6887 0.00000 343 8.6965 0.00000 344 8.7249 0.00000 345 8.7644 0.00000 346 8.8089 0.00000 347 8.8178 0.00000 348 8.8209 0.00000 349 8.8685 0.00000 350 8.9028 0.00000 351 8.9107 0.00000 352 8.9408 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2448 2.00000 2 -28.2448 2.00000 3 -27.9519 2.00000 4 -27.9519 2.00000 5 -27.8601 2.00000 6 -27.8601 2.00000 7 -27.8530 2.00000 8 -27.8530 2.00000 9 -23.4777 2.00000 10 -23.4706 2.00000 11 -23.4169 2.00000 12 -23.4127 2.00000 13 -23.3165 2.00000 14 -23.3081 2.00000 15 -23.2594 2.00000 16 -23.2545 2.00000 17 -20.6568 2.00000 18 -20.6493 2.00000 19 -20.3172 2.00000 20 -20.3024 2.00000 21 -19.9705 2.00000 22 -19.9689 2.00000 23 -19.9539 2.00000 24 -19.9350 2.00000 25 -19.8937 2.00000 26 -19.8900 2.00000 27 -19.8771 2.00000 28 -19.8658 2.00000 29 -19.7937 2.00000 30 -19.7932 2.00000 31 -19.7821 2.00000 32 -19.7781 2.00000 33 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5.00817 6.75267 -0.008177 -0.022862 -0.009417 12.61760 5.00817 2.68907 0.008177 -0.022862 0.009417 13.02424 -0.00000 7.62402 0.004875 -0.000000 -0.014015 5.83995 -0.00000 1.81772 -0.004875 -0.000000 0.014015 12.11108 -0.00000 8.93786 -0.021584 -0.000000 0.043145 6.75310 -0.00000 0.50388 0.021584 -0.000000 -0.043145 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2921831739 eV energy without entropy= -676.2921831739 energy(sigma->0) = -676.29218317 d Force = 0.1441715E-03[-0.104E-03, 0.393E-03] d Energy = 0.8254872E-04 0.616E-04 d Force = 0.4300907E+00[ 0.430E+00, 0.430E+00] d Ewald = 0.4517364E+00-0.216E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.3053150E-02 (-0.4280724E-01) number of electron 559.9999856 magnetization augmentation part 35.1104275 magnetization free energy = -0.676295077369E+03 energy without entropy= -0.676295077369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.7928168E-03 (-0.9906292E-03) number of electron 559.9999856 magnetization augmentation part 35.1104275 magnetization free energy = -0.676295870186E+03 energy without entropy= -0.676295870186E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5250 2 -35.5250 3 -35.2164 4 -35.2164 5 -35.1283 6 -35.1283 7 -35.1283 8 -35.1283 9 -39.3802 10 -39.9248 11 -39.1733 12 -39.1733 13 -39.0779 14 -39.0779 15 -39.0779 16 -39.0779 17 -95.0784 18 -95.0784 19 -95.0784 20 -95.0784 21 -94.9220 22 -94.9220 23 -94.9220 24 -94.9220 25 -93.9766 26 -93.9766 27 -93.6465 28 -93.6465 29 -93.3719 30 -93.3719 31 -93.3719 32 -93.3719 33 -74.4849 34 -74.4848 35 -74.4849 36 -74.4848 37 -74.5458 38 -74.5458 39 -74.5458 40 -74.5458 41 -74.5931 42 -74.5931 43 -74.5931 44 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----------------------------------------------------------------------------------------------- -.175E-10 -.121E-09 -.165E-09 -.693E-13 -.701E-12 0.142E-13 0.355E-14 -.124E-13 0.178E-13 -.136E-10 0.691E-11 0.322E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28626 -0.00000 3.93137 -0.001007 -0.000000 -0.000091 5.57714 -0.00000 5.51026 0.001007 -0.000000 0.000091 2.95829 -0.00000 8.88041 -0.005280 -0.000000 -0.020342 15.90511 -0.00000 0.56122 0.005280 -0.000000 0.020342 22.81031 5.03163 7.96942 -0.008723 0.000728 0.006714 15.78741 5.03163 1.34733 0.008723 0.000728 -0.006714 5.92025 3.17649 1.40977 0.008723 -0.000728 -0.006714 12.94315 3.17649 8.03186 -0.008723 -0.000728 0.006714 9.43170 -0.00000 4.72082 -0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.49812 4.10406 4.75204 -0.000000 -0.000000 0.000000 14.36528 4.10406 4.68959 -0.000000 -0.000000 0.000000 19.51930 4.07272 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0.016413 -0.018758 20.00867 6.46305 2.28412 0.015031 0.016301 0.039515 18.58905 6.46305 7.03263 -0.015031 0.016301 -0.039515 8.72189 1.74508 7.09507 -0.015031 -0.016301 -0.039515 10.14151 1.74508 2.34656 0.015031 -0.016301 0.039515 20.35213 1.78474 5.95593 0.026736 0.016401 -0.021392 18.24558 1.78474 3.36081 -0.026736 0.016401 0.021392 8.37843 6.42339 3.42326 -0.026736 -0.016401 0.021392 10.48497 6.42339 6.01838 0.026736 -0.016401 -0.021392 19.13265 1.56865 6.90039 -0.026243 0.036603 -0.044213 19.46507 1.56865 2.41636 0.026243 0.036603 0.044213 9.59791 6.63947 2.47880 0.026243 -0.036603 0.044213 9.26549 6.63947 6.96283 -0.026243 -0.036603 -0.044213 3.71199 2.04269 3.17186 0.019674 -0.041682 -0.005203 15.15141 2.04269 6.26978 -0.019674 -0.041682 0.005203 25.01856 6.16543 6.20733 -0.019674 0.041682 0.005203 13.57915 6.16543 3.10941 0.019674 0.041682 -0.005203 22.48431 3.20097 2.62664 0.009628 0.019958 0.010322 16.11341 3.20097 6.69010 -0.009628 0.019958 -0.010322 6.24625 5.00716 6.75255 -0.009628 -0.019958 -0.010322 12.61715 5.00716 2.68909 0.009628 -0.019958 0.010322 13.02430 -0.00000 7.62423 0.000554 -0.000000 -0.009544 5.83910 -0.00000 1.81741 -0.000554 -0.000000 0.009544 12.11006 -0.00000 8.93815 -0.017946 -0.000000 0.035843 6.75334 -0.00000 0.50349 0.017946 -0.000000 -0.035843 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.2958701859 eV energy without entropy= -676.2958701859 energy(sigma->0) = -676.29587019 d Force = 0.3436850E-02[ 0.286E-02, 0.402E-02] d Energy = 0.3687012E-02-0.250E-03 d Force =-0.8927285E-01[-0.870E-01,-0.915E-01] d Ewald = 0.6810506E+00-0.770E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003687 1 .order -0.003519 -0.004087 -0.002951 (g-gl).g = 0.281E-01 g.g = 0.269E-01 gl.gl = 0.255E-01 g(Force) = 0.263E-01 g(Stress)= 0.645E-03 ortho =-0.128E-02 gamma = 1.10351 trial = 0.16026 opt step = 0.57650 (harmonic = 0.57650) maximal distance =0.01360568 next E = -676.299534 (d E = -0.00735) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6126400E-03 (-0.2888209E+00) number of electron 559.9999852 magnetization augmentation part 35.1039554 magnetization free energy = -0.676295690009E+03 energy without entropy= -0.676295690009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.5091765E-02 (-0.6599474E-02) number of electron 559.9999852 magnetization augmentation part 35.1102209 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9937 0.9937 free energy = -0.676300781774E+03 energy without entropy= -0.676300781774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.4331887E-03 (-0.1787511E-03) number of electron 559.9999852 magnetization augmentation part 35.1102209 magnetization free energy = -0.676300348585E+03 energy without entropy= -0.676300348585E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5255 2 -35.5255 3 -35.2193 4 -35.2193 5 -35.1278 6 -35.1278 7 -35.1278 8 -35.1278 9 -39.3800 10 -39.9234 11 -39.1627 12 -39.1627 13 -39.0755 14 -39.0755 15 -39.0755 16 -39.0755 17 -95.0716 18 -95.0716 19 -95.0716 20 -95.0716 21 -94.9210 22 -94.9210 23 -94.9210 24 -94.9210 25 -93.9738 26 -93.9738 27 -93.6487 28 -93.6487 29 -93.3781 30 -93.3782 31 -93.3781 32 -93.3782 33 -74.4821 34 -74.4820 35 -74.4821 36 -74.4820 37 -74.5284 38 -74.5284 39 -74.5284 40 -74.5284 41 -74.5944 42 -74.5944 43 -74.5944 44 -74.5944 45 -74.7309 46 -74.7309 47 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-.190E-09 -.586E-13 0.708E-12 0.611E-12 0.240E-13 0.888E-14 -.711E-14 -.677E-11 -.315E-10 0.303E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28274 -0.00000 3.92970 0.007905 -0.000000 0.003911 5.57861 -0.00000 5.51167 -0.007905 -0.000000 -0.003911 2.95690 -0.00000 8.87629 -0.003479 -0.000000 -0.013488 15.90446 -0.00000 0.56508 0.003479 -0.000000 0.013488 22.80746 5.02979 7.96846 -0.008470 0.001611 0.003277 15.78641 5.02979 1.34734 0.008470 0.001611 -0.003277 5.92015 3.17638 1.41012 0.008470 -0.001611 -0.003277 12.94120 3.17638 8.03124 -0.008470 -0.001611 0.003277 9.43068 -0.00000 4.72068 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.49755 4.10309 4.75207 0.000000 -0.000000 -0.000000 14.36380 4.10309 4.68929 0.000000 -0.000000 -0.000000 19.51727 4.07182 2.25741 -0.001324 0.005125 -0.002671 19.07660 4.07182 7.05840 0.001324 0.005125 0.002671 9.21034 4.13435 7.12118 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-0.010441 -0.000000 0.001762 5.83689 -0.00000 1.81661 0.010441 -0.000000 -0.001762 12.10741 -0.00000 8.93889 -0.008950 -0.000000 0.015346 6.75395 -0.00000 0.50247 0.008950 -0.000000 -0.015346 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3003485849 eV energy without entropy= -676.3003485849 energy(sigma->0) = -676.30034858 d Force = 0.4292891E-02[ 0.117E-02, 0.742E-02] d Energy = 0.4478399E-02-0.186E-03 d Force =-0.2110194E+00[-0.196E+00,-0.226E+00] d Ewald = 0.1789657E+01-0.200E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.5643351E-03 (-0.1217409E-01) number of electron 559.9999851 magnetization augmentation part 35.1126116 magnetization free energy = -0.676300217439E+03 energy without entropy= -0.676300217439E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1149477E-03 (-0.2272312E-03) number of electron 559.9999851 magnetization augmentation part 35.1126116 magnetization free energy = -0.676300332386E+03 energy without entropy= -0.676300332386E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5289 2 -35.5289 3 -35.2252 4 -35.2252 5 -35.1307 6 -35.1307 7 -35.1307 8 -35.1307 9 -39.3823 10 -39.9246 11 -39.1570 12 -39.1570 13 -39.0748 14 -39.0748 15 -39.0748 16 -39.0748 17 -95.0699 18 -95.0699 19 -95.0699 20 -95.0699 21 -94.9227 22 -94.9227 23 -94.9227 24 -94.9227 25 -93.9732 26 -93.9732 27 -93.6481 28 -93.6481 29 -93.3816 30 -93.3816 31 -93.3816 32 -93.3816 33 -74.4814 34 -74.4814 35 -74.4814 36 -74.4814 37 -74.5235 38 -74.5235 39 -74.5235 40 -74.5235 41 -74.5943 42 -74.5943 43 -74.5943 44 -74.5943 45 -74.7339 46 -74.7339 47 -74.7339 48 -74.7339 49 -74.6454 50 -74.6454 51 -74.6454 52 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-.271E-10 -.279E-10 -.446E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28199 -0.00000 3.92934 0.008870 -0.000000 0.004091 5.57893 -0.00000 5.51197 -0.008870 -0.000000 -0.004091 2.95660 -0.00000 8.87541 -0.003746 -0.000000 -0.016026 15.90432 -0.00000 0.56590 0.003746 -0.000000 0.016026 22.80685 5.02940 7.96826 -0.007773 0.001446 0.002645 15.78620 5.02940 1.34735 0.007773 0.001446 -0.002645 5.92013 3.17636 1.41020 0.007773 -0.001446 -0.002645 12.94079 3.17636 8.03111 -0.007773 -0.001446 0.002645 9.43046 -0.00000 4.72065 0.000000 -0.000000 -0.000000 0.00000 -0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.49743 4.10288 4.75208 0.000000 -0.000000 -0.000000 14.36349 4.10288 4.68923 0.000000 -0.000000 -0.000000 19.51683 4.07163 2.25695 0.000352 0.003146 0.003984 19.07621 4.07163 7.05866 -0.000352 0.003146 -0.003984 9.21015 4.13412 7.12151 -0.000352 -0.003146 -0.003984 9.65077 4.13412 2.31979 0.000352 -0.003146 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0.021743 -0.021087 0.000955 10.46058 4.42049 8.71274 -0.021743 -0.021087 -0.000955 20.76899 4.38797 3.88231 -0.027329 0.000066 -0.034889 17.82406 4.38797 5.43330 0.027329 0.000066 0.034889 7.95799 3.81778 5.49615 0.027329 -0.000066 0.034889 10.90293 3.81778 3.94516 -0.027329 -0.000066 -0.034889 20.65285 5.15722 6.18038 -0.025579 0.010093 0.020853 17.94019 5.15722 3.13523 0.025579 0.010093 -0.020853 8.07413 3.04854 3.19808 0.025579 -0.010093 -0.020853 10.78679 3.04854 6.24323 -0.025579 -0.010093 0.020853 20.75799 6.78460 4.35502 0.004875 0.028208 -0.020041 17.83505 6.78460 4.96059 -0.004875 0.028208 0.020041 7.96899 1.42116 5.02344 -0.004875 -0.028208 0.020041 10.89193 1.42116 4.41787 0.004875 -0.028208 -0.020041 20.28884 1.39745 9.16063 -0.017719 -0.037964 -0.023620 18.30421 1.39745 0.15498 0.017719 -0.037964 0.023620 8.43814 6.80830 0.21783 0.017719 0.037964 0.023620 10.42278 6.80830 9.22348 -0.017719 0.037964 -0.023620 21.16416 3.04641 1.39940 -0.015480 0.015584 -0.016418 17.42889 3.04641 7.91621 0.015480 0.015584 0.016418 7.56283 5.15935 7.97906 0.015480 -0.015584 0.016418 11.29809 5.15935 1.46225 -0.015480 -0.015584 -0.016418 22.68727 5.47515 4.90653 -0.015373 0.037106 0.005936 15.90577 5.47515 4.40908 0.015373 0.037106 -0.005936 6.03971 2.73061 4.47193 0.015373 -0.037106 -0.005936 12.82121 2.73061 4.96938 -0.015373 -0.037106 0.005936 3.41297 2.70111 0.14529 0.025496 0.003227 0.000900 15.44795 2.70111 9.29602 -0.025496 0.003227 -0.000900 25.31401 5.50465 9.23317 -0.025496 -0.003227 -0.000900 13.27903 5.50465 0.08244 0.025496 -0.003227 0.000900 0.81388 -0.00000 2.25544 -0.028830 -0.000000 0.044678 18.04704 -0.00000 7.18586 0.028830 -0.000000 -0.044678 9.78723 -0.00000 6.79177 -0.019570 -0.000000 0.031856 9.07369 -0.00000 2.64953 0.019570 -0.000000 -0.031856 3.65037 2.84723 6.22080 0.050472 -0.068071 0.080046 15.21055 2.84723 3.22051 -0.050472 -0.068071 -0.080046 25.07661 5.35853 3.15766 -0.050472 0.068071 -0.080046 13.51643 5.35853 6.15795 0.050472 0.068071 0.080046 20.15193 5.89822 1.49555 0.003051 -0.009154 0.042561 18.44112 5.89822 7.82006 -0.003051 -0.009154 -0.042561 8.57505 2.30753 7.88291 -0.003051 0.009154 -0.042561 10.28586 2.30753 1.55839 0.003051 0.009154 0.042561 19.52306 2.20802 6.26624 0.051839 -0.062912 -0.004739 19.06999 2.20802 3.04937 -0.051839 -0.062912 0.004739 9.20393 5.99774 3.11222 -0.051839 0.062912 0.004739 9.65699 5.99774 6.32909 0.051839 0.062912 -0.004739 3.58165 3.01676 3.25904 -0.024378 0.047510 -0.012658 15.27926 3.01676 6.18227 0.024378 0.047510 0.012658 25.14533 5.18900 6.11942 0.024378 -0.047510 0.012658 13.44772 5.18900 3.19619 -0.024378 -0.047510 -0.012658 12.08794 -0.00000 7.95683 0.044377 -0.000000 0.015503 6.77298 -0.00000 1.48447 -0.044377 -0.000000 -0.015503 1.80196 -0.00000 2.15433 0.018408 -0.000000 -0.037750 17.05896 -0.00000 7.28697 -0.018408 -0.000000 0.037750 0.71453 -0.00000 3.23134 -0.008171 -0.000000 0.004086 18.14639 -0.00000 6.20997 0.008171 -0.000000 -0.004086 10.72860 -0.00000 7.16534 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1.74673 2.35179 0.023764 0.010463 -0.004008 20.35227 1.78540 5.95144 -0.040898 0.042354 0.003960 18.24077 1.78540 3.36417 0.040898 0.042354 -0.003960 8.37471 6.42035 3.42702 0.040898 -0.042354 -0.003960 10.48621 6.42035 6.01429 -0.040898 -0.042354 0.003960 19.12947 1.56327 6.89339 -0.022771 0.038297 -0.040024 19.46358 1.56327 2.42222 0.022771 0.038297 0.040024 9.59752 6.64249 2.48507 0.022771 -0.038297 0.040024 9.26340 6.64249 6.95624 -0.022771 -0.038297 -0.040024 3.71160 2.04187 3.17025 0.016953 -0.042925 -0.006289 15.14931 2.04187 6.27106 -0.016953 -0.042925 0.006289 25.01538 6.16388 6.20821 -0.016953 0.042925 0.006289 13.57767 6.16388 3.10740 0.016953 0.042925 -0.006289 22.48180 3.20180 2.62630 0.013505 0.011364 0.015167 16.11125 3.20180 6.68931 -0.013505 0.011364 -0.015167 6.24519 5.00396 6.75216 -0.013505 -0.011364 -0.015167 12.61573 5.00396 2.68915 0.013505 -0.011364 0.015167 13.02449 -0.00000 7.62487 -0.012134 -0.000000 0.004122 5.83642 -0.00000 1.81644 0.012134 -0.000000 -0.004122 12.10684 -0.00000 8.93905 -0.007211 -0.000000 0.010650 6.75408 -0.00000 0.50226 0.007211 -0.000000 -0.010650 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3003323863 eV energy without entropy= -676.3003323863 energy(sigma->0) = -676.30033239 d Force = 0.4510252E-04[-0.159E-03, 0.249E-03] d Energy =-0.1619869E-04 0.613E-04 d Force =-0.4098637E-01[-0.403E-01,-0.417E-01] d Ewald = 0.3846621E+00-0.426E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2172594E-02 (-0.7380194E-01) number of electron 559.9999844 magnetization augmentation part 35.1073899 magnetization free energy = -0.676302390032E+03 energy without entropy= -0.676302390032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1279651E-02 (-0.1756765E-02) number of electron 559.9999843 magnetization augmentation part 35.1162830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0681 1.0681 free energy = -0.676303669683E+03 energy without entropy= -0.676303669683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1347090E-03 (-0.4218044E-04) number of electron 559.9999843 magnetization augmentation part 35.1162830 magnetization free energy = -0.676303534974E+03 energy without entropy= -0.676303534974E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5263 2 -35.5263 3 -35.2255 4 -35.2255 5 -35.1297 6 -35.1297 7 -35.1297 8 -35.1297 9 -39.3740 10 -39.9187 11 -39.1540 12 -39.1540 13 -39.0712 14 -39.0712 15 -39.0712 16 -39.0712 17 -95.0655 18 -95.0655 19 -95.0655 20 -95.0655 21 -94.9208 22 -94.9208 23 -94.9208 24 -94.9208 25 -93.9735 26 -93.9735 27 -93.6454 28 -93.6454 29 -93.3792 30 -93.3792 31 -93.3792 32 -93.3792 33 -74.4749 34 -74.4749 35 -74.4749 36 -74.4749 37 -74.5225 38 -74.5225 39 -74.5225 40 -74.5225 41 -74.5932 42 -74.5932 43 -74.5932 44 -74.5932 45 -74.7266 46 -74.7266 47 -74.7266 48 -74.7266 49 -74.6413 50 -74.6414 51 -74.6413 52 -74.6414 53 -74.5833 54 -74.5833 55 -74.5833 56 -74.5833 57 -74.6399 58 -74.6399 59 -74.6399 60 -74.6399 61 -74.2503 62 -74.2503 63 -74.2503 64 -74.2503 65 -75.9529 66 -75.9529 67 -75.3882 68 -75.3882 69 -75.2956 70 -75.2956 71 -75.2956 72 -75.2956 73 -74.9342 74 -74.9342 75 -74.9342 76 -74.9342 77 -75.2105 78 -75.2105 79 -75.2105 80 -75.2105 81 -75.1334 82 -75.1334 83 -75.1334 84 -75.1334 85 -75.2373 86 -75.2373 87 -39.1194 88 -39.1194 89 -39.6925 90 -39.6925 91 -38.1847 92 -38.1847 93 -39.5022 94 -39.5022 95 -38.3494 96 -38.3494 97 -38.3494 98 -38.3494 99 -38.8956 100 -38.8957 101 -38.8956 102 -38.8957 103 -38.1958 104 -38.1955 105 -38.1958 106 -38.1955 107 -38.7499 108 -38.7497 109 -38.7499 110 -38.7497 111 -38.8222 112 -38.8224 113 -38.8222 114 -38.8224 115 -38.8881 116 -38.8881 117 -38.8881 118 -38.8881 119 -38.6390 120 -38.6391 121 -38.6390 122 -38.6391 123 -38.3607 124 -38.3607 125 -38.3607 126 -38.3607 127 -38.6625 128 -38.6625 129 -38.8382 130 -38.8382 E-fermi : -0.2877 XC(G=0): -8.4731 alpha+bet : -7.6123 Fermi energy: -0.2877197213 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2447 2.00000 2 -28.2447 2.00000 3 -27.9589 2.00000 4 -27.9589 2.00000 5 -27.8589 2.00000 6 -27.8589 2.00000 7 -27.8518 2.00000 8 -27.8518 2.00000 9 -23.4907 2.00000 10 -23.4818 2.00000 11 -23.4278 2.00000 12 -23.4249 2.00000 13 -23.3173 2.00000 14 -23.3097 2.00000 15 -23.2610 2.00000 16 -23.2548 2.00000 17 -20.6449 2.00000 18 -20.6374 2.00000 19 -20.2825 2.00000 20 -20.2673 2.00000 21 -19.9542 2.00000 22 -19.9510 2.00000 23 -19.9297 2.00000 24 -19.9062 2.00000 25 -19.8748 2.00000 26 -19.8676 2.00000 27 -19.8575 2.00000 28 -19.8408 2.00000 29 -19.7779 2.00000 30 -19.7736 2.00000 31 -19.7643 2.00000 32 -19.7640 2.00000 33 -19.7330 2.00000 34 -19.7281 2.00000 35 -19.6757 2.00000 36 -19.6705 2.00000 37 -19.5300 2.00000 38 -19.5229 2.00000 39 -19.3380 2.00000 40 -19.3021 2.00000 41 -19.2654 2.00000 42 -19.2540 2.00000 43 -19.2401 2.00000 44 -19.2311 2.00000 45 -19.2309 2.00000 46 -19.2170 2.00000 47 -19.2125 2.00000 48 -19.1784 2.00000 49 -19.1746 2.00000 50 -19.1553 2.00000 51 -19.1413 2.00000 52 -19.1240 2.00000 53 -19.1205 2.00000 54 -19.1032 2.00000 55 -19.0794 2.00000 56 -19.0537 2.00000 57 -19.0455 2.00000 58 -19.0439 2.00000 59 -19.0232 2.00000 60 -19.0041 2.00000 61 -18.9684 2.00000 62 -18.9521 2.00000 63 -13.6051 2.00000 64 -13.6041 2.00000 65 -13.1627 2.00000 66 -13.1620 2.00000 67 -13.1163 2.00000 68 -13.1150 2.00000 69 -12.9752 2.00000 70 -12.9739 2.00000 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-2.1708 2.00000 222 -2.1374 2.00000 223 -2.1119 2.00000 224 -1.9735 2.00000 225 -1.9580 2.00000 226 -1.9572 2.00000 227 -1.9381 2.00000 228 -1.9177 2.00000 229 -1.8203 2.00000 230 -1.8051 2.00000 231 -1.7875 2.00000 232 -1.7717 2.00000 233 -1.7611 2.00000 234 -1.7564 2.00000 235 -1.7267 2.00000 236 -1.6831 2.00000 237 -1.6377 2.00000 238 -1.6054 2.00000 239 -1.5299 2.00000 240 -1.5212 2.00000 241 -1.5158 2.00000 242 -1.4881 2.00000 243 -1.4372 2.00000 244 -1.4142 2.00000 245 -1.3526 2.00000 246 -1.3058 2.00000 247 -1.3007 2.00000 248 -1.3002 2.00000 249 -1.2328 2.00000 250 -1.2236 2.00000 251 -1.2108 2.00000 252 -1.1745 2.00000 253 -1.1669 2.00000 254 -1.1660 2.00000 255 -1.1427 2.00000 256 -1.1427 2.00000 257 -1.0871 2.00000 258 -1.0823 2.00000 259 -1.0794 2.00000 260 -1.0607 2.00000 261 -1.0472 2.00000 262 -1.0378 2.00000 263 -1.0269 2.00000 264 -1.0252 2.00000 265 -0.9774 2.00000 266 -0.9688 2.00000 267 -0.9441 2.00000 268 -0.9379 2.00000 269 -0.9079 2.00000 270 -0.9023 2.00000 271 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0.011699 -0.000550 -0.010499 17.83393 6.78392 4.96077 -0.011699 -0.000550 0.010499 7.96843 1.42068 5.02434 -0.011699 0.000550 0.010499 10.89071 1.42068 4.41443 0.011699 0.000550 -0.010499 20.28684 1.39665 9.15682 -0.013770 -0.021838 -0.016166 18.30330 1.39665 0.15481 0.013770 -0.021838 0.016166 8.43780 6.80795 0.21838 0.013770 0.021838 0.016166 10.42134 6.80795 9.22039 -0.013770 0.021838 -0.016166 21.16183 3.04484 1.39807 -0.008220 0.011567 -0.024851 17.42831 3.04484 7.91356 0.008220 0.011567 0.024851 7.56281 5.15976 7.97713 0.008220 -0.011567 0.024851 11.29633 5.15976 1.46164 -0.008220 -0.011567 -0.024851 22.68504 5.47446 4.90390 0.013456 0.039432 0.009176 15.90510 5.47446 4.40773 -0.013456 0.039432 -0.009176 6.03960 2.73013 4.47130 -0.013456 -0.039432 -0.009176 12.81954 2.73013 4.96747 0.013456 -0.039432 0.009176 3.41165 2.70032 0.14492 0.070112 0.005194 0.004310 15.44749 2.70032 9.29385 -0.070112 0.005194 -0.004310 25.31299 5.50428 9.23028 -0.070112 -0.005194 -0.004310 13.27715 5.50428 0.08135 0.070112 -0.005194 0.004310 0.81408 -0.00000 2.25541 0.009932 -0.000000 0.016912 18.04506 -0.00000 7.18337 -0.009932 -0.000000 -0.016912 9.78752 -0.00000 6.78931 -0.007869 -0.000000 0.024628 9.07162 -0.00000 2.64946 0.007869 -0.000000 -0.024628 3.65054 2.84588 6.22004 0.015791 -0.041095 0.038242 15.20860 2.84588 3.21874 -0.015791 -0.041095 -0.038242 25.07410 5.35872 3.15516 -0.015791 0.041095 -0.038242 13.51604 5.35872 6.15646 0.015791 0.041095 0.038242 20.15204 5.89764 1.49468 -0.003980 -0.014420 0.036979 18.43810 5.89764 7.81695 0.003980 -0.014420 -0.036979 8.57260 2.30696 7.88052 0.003980 0.014420 -0.036979 10.28654 2.30696 1.55825 -0.003980 0.014420 0.036979 19.52231 2.20658 6.26337 0.030466 -0.007574 -0.015725 19.06783 2.20658 3.04826 -0.030466 -0.007574 0.015725 9.20233 5.99802 3.11183 -0.030466 0.007574 0.015725 9.65681 5.99802 6.32694 0.030466 0.007574 -0.015725 3.58118 3.01694 3.25787 0.008989 -0.003086 -0.000215 15.27796 3.01694 6.18090 -0.008989 -0.003086 0.000215 25.14346 5.18766 6.11733 -0.008989 0.003086 0.000215 13.44668 5.18766 3.19430 0.008989 0.003086 -0.000215 12.08767 -0.00000 7.95538 0.018464 -0.000000 0.017064 6.77146 -0.00000 1.48340 -0.018464 -0.000000 -0.017064 1.80250 -0.00000 2.14940 -0.018455 -0.000000 -0.022968 17.05663 -0.00000 7.28937 0.018455 -0.000000 0.022968 0.71869 -0.00000 3.23132 -0.004356 -0.000000 0.021943 18.14044 -0.00000 6.20745 0.004356 -0.000000 -0.021943 10.72835 -0.00000 7.16375 -0.010823 -0.000000 -0.013845 8.13079 -0.00000 2.27502 0.010823 -0.000000 0.013845 9.23006 -0.00000 7.58895 0.007058 -0.000000 -0.046583 9.62907 -0.00000 1.84982 -0.007058 -0.000000 0.046583 4.28494 2.49601 6.92067 -0.026435 0.019713 -0.057308 14.57419 2.49601 2.51811 0.026435 0.019713 0.057308 24.43970 5.70859 2.45453 0.026435 -0.019713 0.057308 14.15044 5.70859 6.85709 -0.026435 -0.019713 -0.057308 3.07414 2.08245 5.98006 0.020434 -0.003027 -0.001851 15.78500 2.08245 3.45871 -0.020434 -0.003027 0.001851 25.65050 6.12215 3.39514 -0.020434 0.003027 0.001851 12.93964 6.12215 5.91649 0.020434 0.003027 -0.001851 21.12325 5.96892 1.29451 0.002562 -0.007795 -0.027289 17.46689 5.96892 8.01712 -0.002562 -0.007795 0.027289 7.60138 2.23568 8.08069 -0.002562 0.007795 0.027289 11.25775 2.23568 1.35808 0.002562 0.007795 -0.027289 20.01881 6.45716 2.28925 0.025409 -0.004735 0.002661 18.57133 6.45716 7.02238 -0.025409 -0.004735 -0.002661 8.70582 1.74744 7.08595 -0.025409 0.004735 -0.002661 10.15331 1.74744 2.35282 0.025409 0.004735 0.002661 20.35116 1.78613 5.94776 -0.013317 0.019249 -0.003783 18.23898 1.78613 3.36386 0.013317 0.019249 0.003783 8.37348 6.41847 3.42744 0.013317 -0.019249 0.003783 10.48566 6.41847 6.01134 -0.013317 -0.019249 -0.003783 19.12728 1.56164 6.88814 -0.028161 0.012650 -0.019066 19.46287 1.56164 2.42349 0.028161 0.012650 0.019066 9.59736 6.64296 2.48706 0.028161 -0.012650 0.019066 9.26177 6.64296 6.95171 -0.028161 -0.012650 -0.019066 3.71143 2.04096 3.16890 0.008465 0.001639 -0.003708 15.14771 2.04096 6.26987 -0.008465 0.001639 0.003708 25.01321 6.16364 6.20630 -0.008465 -0.001639 0.003708 13.57693 6.16364 3.10533 0.008465 -0.001639 -0.003708 22.48052 3.20216 2.62468 -0.009835 0.013296 0.002399 16.10962 3.20216 6.68694 0.009835 0.013296 -0.002399 6.24412 5.00244 6.75052 0.009835 -0.013296 -0.002399 12.61502 5.00244 2.68826 -0.009835 -0.013296 0.002399 13.02377 -0.00000 7.62335 0.003398 -0.000000 0.006038 5.83536 -0.00000 1.81542 -0.003398 -0.000000 -0.006038 12.10482 -0.00000 8.93759 0.001038 -0.000000 0.009172 6.75432 -0.00000 0.50119 -0.001038 -0.000000 -0.009172 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.3035349740 eV energy without entropy= -676.3035349740 energy(sigma->0) = -676.30353497 d Force = 0.2927072E-02[ 0.195E-02, 0.391E-02] d Energy = 0.3202588E-02-0.276E-03 d Force = 0.9837003E+00[ 0.984E+00, 0.983E+00] d Ewald = 0.3248254E+01-0.226E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003203 1 .order -0.003214 -0.004221 -0.002207 (g-gl).g = 0.198E-01 g.g = 0.173E-01 gl.gl = 0.269E-01 g(Force) = 0.163E-01 g(Stress)= 0.107E-02 ortho =-0.161E-02 gamma = 0.73736 trial = 0.26123 opt step = 0.54743 (harmonic = 0.54743) maximal distance =0.00950933 next E = -676.304755 (d E = -0.00442) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 18.1 % volume of typ 2: 5.4 % volume of typ 3: 2.3 % volume of typ 4: 2.1 % volume of typ 5: 5.7 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.033 6.015 0.217 8.265 2 2.033 6.015 0.217 8.265 3 2.051 6.052 0.267 8.370 4 2.051 6.052 0.267 8.370 5 2.037 6.033 0.242 8.312 6 2.037 6.033 0.242 8.312 7 2.037 6.033 0.242 8.312 8 2.037 6.033 0.242 8.312 9 0.248 0.385 0.261 0.894 10 0.241 0.360 0.240 0.841 11 0.256 0.390 0.256 0.902 12 0.256 0.390 0.255 0.902 13 0.251 0.381 0.253 0.884 14 0.251 0.381 0.253 0.884 15 0.251 0.381 0.253 0.884 16 0.251 0.381 0.253 0.884 17 1.047 1.905 0.831 3.783 18 1.047 1.905 0.831 3.783 19 1.047 1.905 0.831 3.783 20 1.047 1.905 0.831 3.783 21 1.048 1.901 0.825 3.774 22 1.048 1.901 0.825 3.774 23 1.048 1.901 0.825 3.774 24 1.048 1.901 0.825 3.774 25 1.318 2.855 0.003 4.177 26 1.318 2.855 0.003 4.177 27 1.318 2.841 0.002 4.160 28 1.318 2.841 0.002 4.160 29 1.318 2.858 0.003 4.179 30 1.318 2.858 0.003 4.179 31 1.318 2.858 0.003 4.179 32 1.318 2.858 0.003 4.179 33 1.260 2.933 0.015 4.208 34 1.260 2.933 0.015 4.208 35 1.260 2.933 0.015 4.208 36 1.260 2.933 0.015 4.208 37 1.262 2.931 0.016 4.209 38 1.262 2.931 0.016 4.209 39 1.262 2.931 0.016 4.209 40 1.262 2.931 0.016 4.209 41 1.260 2.926 0.015 4.201 42 1.260 2.926 0.015 4.201 43 1.260 2.926 0.015 4.201 44 1.260 2.926 0.015 4.201 45 1.257 2.929 0.014 4.200 46 1.257 2.929 0.014 4.200 47 1.257 2.929 0.014 4.200 48 1.257 2.929 0.014 4.200 49 1.254 2.934 0.013 4.201 50 1.254 2.934 0.013 4.201 51 1.254 2.934 0.013 4.201 52 1.254 2.934 0.013 4.201 53 1.259 2.921 0.014 4.194 54 1.259 2.921 0.014 4.194 55 1.259 2.921 0.014 4.194 56 1.259 2.921 0.014 4.194 57 1.259 2.926 0.015 4.199 58 1.259 2.926 0.015 4.199 59 1.259 2.926 0.015 4.199 60 1.259 2.926 0.015 4.199 61 1.269 2.900 0.017 4.187 62 1.269 2.900 0.017 4.187 63 1.269 2.900 0.017 4.187 64 1.269 2.900 0.017 4.187 65 1.239 2.962 0.013 4.214 66 1.239 2.962 0.013 4.214 67 1.234 2.985 0.012 4.231 68 1.234 2.985 0.012 4.231 69 1.238 2.970 0.012 4.219 70 1.238 2.970 0.012 4.219 71 1.238 2.970 0.012 4.219 72 1.238 2.970 0.012 4.219 73 1.243 2.967 0.013 4.223 74 1.243 2.967 0.013 4.223 75 1.243 2.967 0.013 4.223 76 1.243 2.967 0.013 4.223 77 1.238 2.979 0.013 4.229 78 1.238 2.979 0.013 4.229 79 1.238 2.979 0.013 4.229 80 1.238 2.979 0.013 4.229 81 1.232 2.988 0.012 4.232 82 1.232 2.988 0.012 4.232 83 1.232 2.988 0.012 4.232 84 1.232 2.988 0.012 4.232 85 1.237 2.966 0.012 4.216 86 1.237 2.966 0.012 4.216 87 0.145 0.006 0.000 0.151 88 0.145 0.006 0.000 0.151 89 0.151 0.006 0.000 0.157 90 0.151 0.006 0.000 0.157 91 0.137 0.006 0.000 0.143 92 0.137 0.006 0.000 0.143 93 0.154 0.006 0.000 0.161 94 0.154 0.006 0.000 0.161 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 0.149 0.006 0.000 0.155 100 0.149 0.006 0.000 0.155 101 0.149 0.006 0.000 0.155 102 0.149 0.006 0.000 0.155 103 0.146 0.006 0.000 0.152 104 0.146 0.006 0.000 0.152 105 0.146 0.006 0.000 0.152 106 0.146 0.006 0.000 0.152 107 0.152 0.006 0.000 0.159 108 0.152 0.006 0.000 0.159 109 0.152 0.006 0.000 0.159 110 0.152 0.006 0.000 0.159 111 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 0.151 0.006 0.000 0.158 116 0.151 0.006 0.000 0.158 117 0.151 0.006 0.000 0.158 118 0.151 0.006 0.000 0.158 119 0.148 0.006 0.000 0.154 120 0.148 0.006 0.000 0.154 121 0.148 0.006 0.000 0.154 122 0.148 0.006 0.000 0.154 123 0.144 0.006 0.000 0.151 124 0.144 0.006 0.000 0.151 125 0.144 0.006 0.000 0.151 126 0.144 0.006 0.000 0.151 127 0.146 0.006 0.000 0.152 128 0.146 0.006 0.000 0.152 129 0.149 0.006 0.000 0.155 130 0.149 0.006 0.000 0.155 -------------------------------------------------- tot 111.28 248.66 11.37 371.31 total amount of memory used by VASP MPI-rank0 285804. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 190281. kBytes fftplans : 4914. kBytes grid : 24006. kBytes one-center: 1054. kBytes wavefun : 35549. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 49150.215 User time (sec): 49121.369 System time (sec): 28.848 Elapsed time (sec): 49275.717 Maximum memory used (kb): 351436. Average memory used (kb): N/A Minor page faults: 2265343 Major page faults: 0 Voluntary context switches: 15307