vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.02.01 09:45:12 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_422_400_D2 PREC = Accurate ENCUT = 400.000 IBRION = 2 NSW = 500 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = .FALSE. LSCALAPACK = .FALSE. RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE K_sv 06Sep2000 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE Cl 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE = 2 up to number-of-cores-per-socket | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient on modern | | multi-core architectures or massively parallel machines. Do your | | own testing! More info at https://www.vasp.at/wiki/index.php/NCORE | | Unfortunately you need to use the default for GW and RPA | | calculations (for HF NCORE is supported but not extensively tested | | yet). | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE K_sv 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE Mg 13Apr2007 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 2 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 5 number of lm-projection operators is LMMAX = 13 POTCAR: PAW_PBE S 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Cl 06Sep2000 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE K_sv 06Sep2000 : energy of atom 1 EATOM= -775.0067 kinetic energy error for atom= 0.0031 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0001 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0046 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0089 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: kainite_422_400_D2 positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.691 0.000 0.419- 45 2.78 48 2.78 57 2.93 60 2.93 29 3.22 32 3.22 26 3.34 28 3.38 17 3.47 20 3.47 9 3.91 4 4.26 2 0.309 0.000 0.581- 47 2.78 46 2.78 58 2.93 59 2.93 30 3.22 31 3.22 25 3.34 27 3.38 19 3.47 18 3.47 9 3.91 3 4.26 3 0.193 0.000 0.939- 52 2.79 49 2.79 61 2.83 64 2.83 27 3.09 25 3.16 30 3.22 31 3.22 22 3.39 23 3.39 10 3.88 7 4.25 6 4.25 2 4.26 4 0.807 0.000 0.061- 50 2.79 51 2.79 62 2.83 63 2.83 28 3.09 26 3.16 32 3.22 29 3.22 21 3.39 24 3.39 10 3.88 8 4.25 5 4.25 1 4.26 5 0.888 0.613 0.848- 33 2.82 61 2.83 63 2.84 41 2.84 69 2.88 83 2.92 57 3.08 29 3.09 85 3.27 22 3.41 17 3.56 11 3.68 7 3.92 14 3.97 4 4.25 6 0.499 0.613 0.152- 34 2.82 62 2.83 64 2.84 42 2.84 70 2.88 84 2.92 58 3.08 30 3.09 86 3.27 21 3.41 18 3.56 12 3.68 8 3.92 13 3.97 3 4.25 7 0.112 0.387 0.152- 35 2.82 63 2.83 61 2.84 43 2.84 71 2.88 81 2.92 59 3.08 31 3.09 86 3.27 24 3.41 19 3.56 11 3.68 5 3.92 16 3.97 3 4.25 8 0.501 0.387 0.848- 36 2.82 64 2.83 62 2.84 44 2.84 72 2.88 82 2.92 60 3.08 32 3.09 85 3.27 23 3.41 20 3.56 12 3.68 6 3.92 15 3.97 4 4.25 9 0.500 0.000 0.500- 46 2.04 48 2.04 47 2.04 45 2.04 67 2.09 68 2.09 1 3.91 2 3.91 10 0.000 0.000 0.000- 49 2.04 51 2.04 50 2.04 52 2.04 65 2.16 66 2.16 3 3.88 4 3.88 11 0.000 0.500 0.500- 81 2.04 83 2.04 57 2.06 59 2.06 69 2.08 71 2.08 5 3.68 7 3.68 12 0.500 0.500 0.500- 82 2.04 84 2.04 58 2.06 60 2.06 70 2.08 72 2.08 6 3.68 8 3.68 13 0.752 0.497 0.248- 34 2.02 37 2.04 42 2.07 53 2.08 73 2.11 78 2.13 6 3.97 14 0.751 0.497 0.752- 33 2.02 38 2.04 41 2.07 54 2.08 74 2.11 77 2.13 5 3.97 15 0.248 0.503 0.752- 36 2.02 39 2.04 44 2.07 55 2.08 75 2.11 80 2.13 8 3.97 16 0.249 0.503 0.248- 35 2.02 40 2.04 43 2.07 56 2.08 76 2.11 79 2.13 7 3.97 17 0.766 0.662 0.517- 37 1.47 41 1.47 45 1.47 57 1.48 1 3.47 5 3.56 18 0.572 0.662 0.483- 38 1.47 42 1.47 46 1.47 58 1.48 2 3.47 6 3.56 19 0.234 0.338 0.483- 39 1.47 43 1.47 47 1.47 59 1.48 2 3.47 7 3.56 20 0.428 0.338 0.517- 40 1.47 44 1.47 48 1.47 60 1.48 1 3.47 8 3.56 21 0.734 0.335 0.986- 62 1.46 34 1.48 50 1.48 54 1.48 4 3.39 6 3.41 22 0.931 0.335 0.014- 61 1.46 33 1.48 49 1.48 53 1.48 3 3.39 5 3.41 23 0.266 0.665 0.014- 64 1.46 36 1.48 52 1.48 56 1.48 3 3.39 8 3.41 24 0.069 0.665 0.986- 63 1.46 35 1.48 51 1.48 55 1.48 4 3.39 7 3.41 25 0.212 0.000 0.274- 3 3.16 2 3.34 26 0.788 0.000 0.726- 4 3.16 1 3.34 27 0.140 0.000 0.623- 3 3.09 2 3.38 28 0.860 0.000 0.377- 4 3.09 1 3.38 29 0.789 0.780 0.136- 5 3.09 4 3.22 1 3.22 30 0.431 0.780 0.864- 6 3.09 3 3.22 2 3.22 31 0.211 0.220 0.864- 7 3.09 3 3.22 2 3.22 32 0.569 0.220 0.136- 8 3.09 4 3.22 1 3.22 33 0.839 0.465 0.915- 22 1.48 14 2.02 5 2.82 34 0.696 0.465 0.085- 21 1.48 13 2.02 6 2.82 35 0.161 0.535 0.085- 24 1.48 16 2.02 7 2.82 36 0.304 0.535 0.915- 23 1.48 15 2.02 8 2.82 37 0.803 0.537 0.414- 17 1.47 13 2.04 38 0.660 0.537 0.586- 18 1.47 14 2.04 39 0.197 0.463 0.586- 19 1.47 15 2.04 40 0.340 0.463 0.414- 20 1.47 16 2.04 41 0.763 0.624 0.657- 17 1.47 14 2.07 5 2.84 42 0.613 0.624 0.343- 18 1.47 13 2.07 6 2.84 43 0.237 0.376 0.343- 19 1.47 16 2.07 7 2.84 44 0.387 0.376 0.657- 20 1.47 15 2.07 8 2.84 45 0.659 0.828 0.471- 17 1.47 9 2.04 1 2.78 46 0.512 0.828 0.529- 18 1.47 9 2.04 2 2.78 47 0.341 0.172 0.529- 19 1.47 9 2.04 2 2.78 48 0.488 0.172 0.471- 20 1.47 9 2.04 1 2.78 49 0.985 0.173 0.963- 22 1.48 10 2.04 3 2.79 50 0.842 0.173 0.037- 21 1.48 10 2.04 4 2.79 51 0.015 0.827 0.037- 24 1.48 10 2.04 4 2.79 52 0.158 0.827 0.963- 23 1.48 10 2.04 3 2.79 53 0.892 0.369 0.156- 22 1.48 13 2.08 54 0.739 0.369 0.844- 21 1.48 14 2.08 55 0.108 0.631 0.844- 24 1.48 15 2.08 56 0.261 0.631 0.156- 23 1.48 16 2.08 57 0.840 0.665 0.526- 17 1.48 11 2.06 1 2.93 5 3.08 58 0.495 0.665 0.474- 18 1.48 12 2.06 2 2.93 6 3.08 59 0.160 0.335 0.474- 19 1.48 11 2.06 2 2.93 7 3.08 60 0.505 0.335 0.526- 20 1.48 12 2.06 1 2.93 8 3.08 61 0.006 0.333 0.018- 22 1.46 5 2.83 3 2.83 7 2.84 62 0.660 0.333 0.982- 21 1.46 6 2.83 4 2.83 8 2.84 63 0.994 0.667 0.982- 24 1.46 7 2.83 4 2.83 5 2.84 64 0.340 0.667 0.018- 23 1.46 8 2.83 3 2.83 6 2.84 65 0.040 0.000 0.219- 87 1.00 89 1.00 10 2.16 66 0.960 0.000 0.781- 88 1.00 90 1.00 10 2.16 67 0.521 0.000 0.720- 93 1.00 91 1.00 9 2.09 68 0.479 0.000 0.280- 94 1.00 92 1.00 9 2.09 69 0.039 0.348 0.652- 99 1.00 95 1.00 11 2.08 5 2.88 70 0.614 0.348 0.348- 100 1.00 96 1.00 12 2.08 6 2.88 71 0.961 0.652 0.348- 101 1.00 97 1.00 11 2.08 7 2.88 72 0.386 0.652 0.652- 102 1.00 98 1.00 12 2.08 8 2.88 73 0.667 0.717 0.147- 103 1.00 107 1.00 13 2.11 74 0.616 0.717 0.853- 104 1.00 108 1.00 14 2.11 75 0.333 0.283 0.853- 105 1.00 109 1.00 15 2.11 76 0.384 0.283 0.147- 106 1.00 110 1.00 16 2.11 77 0.884 0.271 0.648- 111 1.00 115 1.00 14 2.13 78 0.845 0.271 0.352- 112 1.00 116 1.00 13 2.13 79 0.116 0.729 0.352- 113 1.00 117 1.00 16 2.13 80 0.155 0.729 0.648- 114 1.00 118 1.00 15 2.13 81 0.011 0.372 0.343- 123 1.00 119 1.00 11 2.04 7 2.92 82 0.617 0.372 0.657- 124 1.00 120 1.00 12 2.04 8 2.92 83 0.989 0.628 0.657- 125 1.00 121 1.00 11 2.04 5 2.92 84 0.383 0.628 0.343- 126 1.00 122 1.00 12 2.04 6 2.92 85 0.647 0.000 0.842- 129 1.00 127 1.00 5 3.27 8 3.27 86 0.353 0.000 0.158- 130 1.00 128 1.00 6 3.27 7 3.27 87 0.091 0.000 0.231- 65 1.00 88 0.909 0.000 0.769- 66 1.00 89 0.014 0.000 0.305- 65 1.00 90 0.986 0.000 0.695- 66 1.00 91 0.571 0.000 0.753- 67 1.00 92 0.429 0.000 0.247- 68 1.00 93 0.500 0.000 0.812- 67 1.00 94 0.500 0.000 0.188- 68 1.00 95 0.097 0.300 0.724- 69 1.00 96 0.603 0.300 0.276- 70 1.00 97 0.903 0.700 0.276- 71 1.00 98 0.397 0.700 0.724- 72 1.00 99 0.057 0.250 0.634- 69 1.00 100 0.693 0.250 0.366- 70 1.00 101 0.943 0.750 0.366- 71 1.00 102 0.307 0.750 0.634- 72 1.00 103 0.711 0.730 0.140- 73 1.00 104 0.559 0.730 0.860- 74 1.00 105 0.289 0.270 0.860- 75 1.00 106 0.441 0.270 0.140- 76 1.00 107 0.600 0.808 0.198- 73 1.00 108 0.592 0.808 0.802- 74 1.00 109 0.400 0.192 0.802- 75 1.00 110 0.408 0.192 0.198- 76 1.00 111 0.958 0.214 0.651- 77 1.00 112 0.829 0.214 0.349- 78 1.00 113 0.042 0.786 0.349- 79 1.00 114 0.171 0.786 0.651- 80 1.00 115 0.898 0.188 0.695- 77 1.00 116 0.914 0.188 0.305- 78 1.00 117 0.102 0.812 0.305- 79 1.00 118 0.086 0.812 0.695- 80 1.00 119 0.075 0.251 0.327- 81 1.00 120 0.674 0.251 0.673- 82 1.00 121 0.925 0.749 0.673- 83 1.00 122 0.326 0.749 0.327- 84 1.00 123 0.948 0.410 0.293- 81 1.00 124 0.642 0.410 0.707- 82 1.00 125 0.052 0.590 0.707- 83 1.00 126 0.358 0.590 0.293- 84 1.00 127 0.692 0.000 0.801- 85 1.00 128 0.308 0.000 0.199- 86 1.00 129 0.649 0.000 0.947- 85 1.00 130 0.351 0.000 0.053- 86 1.00 LATTYP: Found a base centered monoclinic cell. ALAT = 19.6742000000 B/A-ratio = 0.8225188318 C/A-ratio = 0.4824287643 COS(beta) = -0.0850691279 Lattice vectors: A1 = ( 9.8371000000, -8.0912000000, 0.0000000000) A2 = ( 9.8371000000, 8.0912000000, 0.0000000000) A3 = ( -0.8074251200, 0.0000000000, 9.4569941600) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 4 operations were pure point group operations) out of a pool of 4 trial point group operations. The static configuration has the point symmetry C_2h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 4 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic configuration has the point symmetry C_2h. Subroutine INISYM returns: Found 4 space group operations (whereof 4 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1505.4389 direct lattice vectors reciprocal lattice vectors 19.674200000 0.000000000 0.000000000 0.050827988 -0.061795531 0.004339624 9.837100000 8.091200000 0.000000000 0.000000000 0.123591062 0.000000000 -0.807425120 0.000000000 9.456994160 0.000000000 0.000000000 0.105741844 length of vectors 19.674200000 12.737191757 9.491399995 0.080131170 0.123591062 0.105741844 position of ions in fractional coordinates (direct lattice) 0.691460000 0.000000000 0.419400000 0.308540000 0.000000000 0.580600000 0.192740000 0.000000000 0.939440000 0.807260000 0.000000000 0.060560000 0.888260000 0.612660000 0.847730000 0.499080000 0.612660000 0.152270000 0.111740000 0.387340000 0.152270000 0.500920000 0.387340000 0.847730000 0.500000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 1.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.500000000 0.751640000 0.497000000 0.248220000 0.751360000 0.497000000 0.751780000 0.248360000 0.503000000 0.751780000 0.248640000 0.503000000 0.248220000 0.765900000 0.662460000 0.516960000 0.571640000 0.662460000 0.483040000 0.234100000 0.337540000 0.483040000 0.428360000 0.337540000 0.516960000 0.733990000 0.335000000 0.986470000 0.931010000 0.335000000 0.013530000 0.266010000 0.665000000 0.013530000 0.068990000 0.665000000 0.986470000 0.212370000 0.000000000 0.273540000 0.787630000 0.000000000 0.726460000 0.139660000 0.000000000 0.623040000 0.860340000 0.000000000 0.376960000 0.789240000 0.779560000 0.135600000 0.431200000 0.779560000 0.864400000 0.210760000 0.220440000 0.864400000 0.568800000 0.220440000 0.135600000 0.838750000 0.465340000 0.915390000 0.695910000 0.465340000 0.084610000 0.161250000 0.534660000 0.084610000 0.304090000 0.534660000 0.915390000 0.802800000 0.536940000 0.414190000 0.660260000 0.536940000 0.585810000 0.197200000 0.463060000 0.585810000 0.339740000 0.463060000 0.414190000 0.763030000 0.624260000 0.657470000 0.612710000 0.624260000 0.342530000 0.236970000 0.375740000 0.342530000 0.387290000 0.375740000 0.657470000 0.659410000 0.828200000 0.471410000 0.512390000 0.828200000 0.528590000 0.340590000 0.171800000 0.528590000 0.487610000 0.171800000 0.471410000 0.985270000 0.172720000 0.963080000 0.842010000 0.172720000 0.036920000 0.014730000 0.827280000 0.036920000 0.157990000 0.827280000 0.963080000 0.892230000 0.368580000 0.156360000 0.739190000 0.368580000 0.843640000 0.107770000 0.631420000 0.843640000 0.260810000 0.631420000 0.156360000 0.839970000 0.665220000 0.526210000 0.494810000 0.665220000 0.473790000 0.160030000 0.334780000 0.473790000 0.505190000 0.334780000 0.526210000 0.006410000 0.333200000 0.017790000 0.660390000 0.333200000 0.982210000 0.993590000 0.666800000 0.982210000 0.339610000 0.666800000 0.017790000 0.040070000 0.000000000 0.219130000 0.959930000 0.000000000 0.780870000 0.520950000 0.000000000 0.719990000 0.479050000 0.000000000 0.280010000 0.038650000 0.347820000 0.651940000 0.613530000 0.347820000 0.348060000 0.961350000 0.652180000 0.348060000 0.386470000 0.652180000 0.651940000 0.667320000 0.716940000 0.146570000 0.615740000 0.716940000 0.853430000 0.332680000 0.283060000 0.853430000 0.384260000 0.283060000 0.146570000 0.884290000 0.270980000 0.648430000 0.844730000 0.270980000 0.351570000 0.115710000 0.729020000 0.351570000 0.155270000 0.729020000 0.648430000 0.010660000 0.371980000 0.342530000 0.617360000 0.371980000 0.657470000 0.989340000 0.628020000 0.657470000 0.382640000 0.628020000 0.342530000 0.646900000 0.000000000 0.842000000 0.353100000 0.000000000 0.158000000 0.091000000 0.000000000 0.231000000 0.909000000 0.000000000 0.769000000 0.014000000 0.000000000 0.305000000 0.986000000 0.000000000 0.695000000 0.570600000 0.000000000 0.753000000 0.429400000 0.000000000 0.247000000 0.500000000 0.000000000 0.812000000 0.500000000 0.000000000 0.188000000 0.096900000 0.300000000 0.724000000 0.603100000 0.300000000 0.276000000 0.903100000 0.700000000 0.276000000 0.396900000 0.700000000 0.724000000 0.057400000 0.249800000 0.634000000 0.692800000 0.249800000 0.366000000 0.942600000 0.750200000 0.366000000 0.307200000 0.750200000 0.634000000 0.710800000 0.730000000 0.140000000 0.559200000 0.730000000 0.860000000 0.289200000 0.270000000 0.860000000 0.440800000 0.270000000 0.140000000 0.600100000 0.807800000 0.198000000 0.592100000 0.807800000 0.802000000 0.399900000 0.192200000 0.802000000 0.407900000 0.192200000 0.198000000 0.957800000 0.213600000 0.651000000 0.828600000 0.213600000 0.349000000 0.042200000 0.786400000 0.349000000 0.171400000 0.786400000 0.651000000 0.897700000 0.187800000 0.695000000 0.914500000 0.187800000 0.305000000 0.102300000 0.812200000 0.305000000 0.085500000 0.812200000 0.695000000 0.075200000 0.250800000 0.327000000 0.674000000 0.250800000 0.673000000 0.924800000 0.749200000 0.673000000 0.326000000 0.749200000 0.327000000 0.947800000 0.410000000 0.293000000 0.642200000 0.410000000 0.707000000 0.052200000 0.590000000 0.707000000 0.357800000 0.590000000 0.293000000 0.692100000 0.000000000 0.801000000 0.307900000 0.000000000 0.199000000 0.649000000 0.000000000 0.947300000 0.351000000 0.000000000 0.052700000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 4 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.012706997 -0.015448883 0.001084906 0.250000000 -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 0.020032792 0.061795531 0.052870922 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 ----------------------------------------------------------------------------- | | | 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 !!! | | | | Your reciprocal lattice and k-lattice belong to different lattice | | classes: | | | | The reciprocal lattice is base-centered monoclinic, | | whereas your k-lattice is triclinic. | | | | Results are often still useful ... | | | ----------------------------------------------------------------------------- WARNING: IBZKPT: internal override: KBLOWUP is changed to .FALSE. ... skipping the blow-up phase ... Subroutine IBZKPT returns following result: =========================================== Found 10 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.250000 0.000000 0.000000 2.000000 0.500000 0.000000 0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.250000 0.500000 0.000000 2.000000 0.000000 0.000000 0.500000 1.000000 0.250000 0.000000 0.500000 2.000000 0.500000 0.000000 0.500000 2.000000 0.000000 0.500000 0.500000 1.000000 0.250000 0.500000 0.500000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.012707 -0.015449 0.001085 2.000000 0.025414 -0.030898 0.002170 2.000000 0.000000 0.061796 0.000000 1.000000 0.012707 0.046347 0.001085 2.000000 0.000000 0.000000 0.052871 1.000000 0.012707 -0.015449 0.053956 2.000000 0.025414 -0.030898 0.055041 2.000000 0.000000 0.061796 0.052871 1.000000 0.012707 0.046347 0.053956 2.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 10 k-points in BZ NKDIM = 10 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 = 688128 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 21473 dimension x,y,z NGX = 128 NGY = 84 NGZ = 64 dimension x,y,z NGXF= 256 NGYF= 168 NGZF= 128 support grid NGXF= 256 NGYF= 168 NGZF= 128 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 10.82, 10.96, 11.21 a.u. NGXF,Y,Z is equivalent to a cutoff of 21.63, 21.93, 22.42 a.u. SYSTEM = kainite_422_400_D2 POSCAR = kainite_422_400_D2 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 32.08 20.77 15.48*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 500 number of steps for IOM NBLOCK = 1; KBLOCK = 500 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.885E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 39.10 24.30 32.07 35.45 16.00 1.00 Ionic Valenz ZVAL = 9.00 2.00 6.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 560.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.71E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.58 78.15 Fermi-wavevector in a.u.,A,eV,Ry = 1.177379 2.224925 18.860701 1.386222 Thomas-Fermi vector in A = 2.313727 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 72 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1505.44 direct lattice vectors reciprocal lattice vectors 19.674200000 0.000000000 0.000000000 0.050827988 -0.061795531 0.004339624 9.837100000 8.091200000 0.000000000 0.000000000 0.123591062 0.000000000 -0.807425120 0.000000000 9.456994160 0.000000000 0.000000000 0.105741844 length of vectors 19.674200000 12.737191757 9.491399995 0.080131170 0.123591062 0.105741844 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.062 0.01270700 -0.01544888 0.00108491 0.125 0.02541399 -0.03089777 0.00216981 0.125 0.00000000 0.06179553 0.00000000 0.062 0.01270700 0.04634665 0.00108491 0.125 0.00000000 0.00000000 0.05287092 0.062 0.01270700 -0.01544888 0.05395583 0.125 0.02541399 -0.03089777 0.05504073 0.125 0.00000000 0.06179553 0.05287092 0.062 0.01270700 0.04634665 0.05395583 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.062 0.25000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.062 0.25000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.062 0.25000000 0.00000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.00000000 0.50000000 0.50000000 0.062 0.25000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.69146000 0.00000000 0.41940000 0.30854000 0.00000000 0.58060000 0.19274000 0.00000000 0.93944000 0.80726000 0.00000000 0.06056000 0.88826000 0.61266000 0.84773000 0.49908000 0.61266000 0.15227000 0.11174000 0.38734000 0.15227000 0.50092000 0.38734000 0.84773000 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75164000 0.49700000 0.24822000 0.75136000 0.49700000 0.75178000 0.24836000 0.50300000 0.75178000 0.24864000 0.50300000 0.24822000 0.76590000 0.66246000 0.51696000 0.57164000 0.66246000 0.48304000 0.23410000 0.33754000 0.48304000 0.42836000 0.33754000 0.51696000 0.73399000 0.33500000 0.98647000 0.93101000 0.33500000 0.01353000 0.26601000 0.66500000 0.01353000 0.06899000 0.66500000 0.98647000 0.21237000 0.00000000 0.27354000 0.78763000 0.00000000 0.72646000 0.13966000 0.00000000 0.62304000 0.86034000 0.00000000 0.37696000 0.78924000 0.77956000 0.13560000 0.43120000 0.77956000 0.86440000 0.21076000 0.22044000 0.86440000 0.56880000 0.22044000 0.13560000 0.83875000 0.46534000 0.91539000 0.69591000 0.46534000 0.08461000 0.16125000 0.53466000 0.08461000 0.30409000 0.53466000 0.91539000 0.80280000 0.53694000 0.41419000 0.66026000 0.53694000 0.58581000 0.19720000 0.46306000 0.58581000 0.33974000 0.46306000 0.41419000 0.76303000 0.62426000 0.65747000 0.61271000 0.62426000 0.34253000 0.23697000 0.37574000 0.34253000 0.38729000 0.37574000 0.65747000 0.65941000 0.82820000 0.47141000 0.51239000 0.82820000 0.52859000 0.34059000 0.17180000 0.52859000 0.48761000 0.17180000 0.47141000 0.98527000 0.17272000 0.96308000 0.84201000 0.17272000 0.03692000 0.01473000 0.82728000 0.03692000 0.15799000 0.82728000 0.96308000 0.89223000 0.36858000 0.15636000 0.73919000 0.36858000 0.84364000 0.10777000 0.63142000 0.84364000 0.26081000 0.63142000 0.15636000 0.83997000 0.66522000 0.52621000 0.49481000 0.66522000 0.47379000 0.16003000 0.33478000 0.47379000 0.50519000 0.33478000 0.52621000 0.00641000 0.33320000 0.01779000 0.66039000 0.33320000 0.98221000 0.99359000 0.66680000 0.98221000 0.33961000 0.66680000 0.01779000 0.04007000 0.00000000 0.21913000 0.95993000 0.00000000 0.78087000 0.52095000 0.00000000 0.71999000 0.47905000 0.00000000 0.28001000 0.03865000 0.34782000 0.65194000 0.61353000 0.34782000 0.34806000 0.96135000 0.65218000 0.34806000 0.38647000 0.65218000 0.65194000 0.66732000 0.71694000 0.14657000 0.61574000 0.71694000 0.85343000 0.33268000 0.28306000 0.85343000 0.38426000 0.28306000 0.14657000 0.88429000 0.27098000 0.64843000 0.84473000 0.27098000 0.35157000 0.11571000 0.72902000 0.35157000 0.15527000 0.72902000 0.64843000 0.01066000 0.37198000 0.34253000 0.61736000 0.37198000 0.65747000 0.98934000 0.62802000 0.65747000 0.38264000 0.62802000 0.34253000 0.64690000 0.00000000 0.84200000 0.35310000 0.00000000 0.15800000 0.09100000 0.00000000 0.23100000 0.90900000 0.00000000 0.76900000 0.01400000 0.00000000 0.30500000 0.98600000 0.00000000 0.69500000 0.57060000 0.00000000 0.75300000 0.42940000 0.00000000 0.24700000 0.50000000 0.00000000 0.81200000 0.50000000 0.00000000 0.18800000 0.09690000 0.30000000 0.72400000 0.60310000 0.30000000 0.27600000 0.90310000 0.70000000 0.27600000 0.39690000 0.70000000 0.72400000 0.05740000 0.24980000 0.63400000 0.69280000 0.24980000 0.36600000 0.94260000 0.75020000 0.36600000 0.30720000 0.75020000 0.63400000 0.71080000 0.73000000 0.14000000 0.55920000 0.73000000 0.86000000 0.28920000 0.27000000 0.86000000 0.44080000 0.27000000 0.14000000 0.60010000 0.80780000 0.19800000 0.59210000 0.80780000 0.80200000 0.39990000 0.19220000 0.80200000 0.40790000 0.19220000 0.19800000 0.95780000 0.21360000 0.65100000 0.82860000 0.21360000 0.34900000 0.04220000 0.78640000 0.34900000 0.17140000 0.78640000 0.65100000 0.89770000 0.18780000 0.69500000 0.91450000 0.18780000 0.30500000 0.10230000 0.81220000 0.30500000 0.08550000 0.81220000 0.69500000 0.07520000 0.25080000 0.32700000 0.67400000 0.25080000 0.67300000 0.92480000 0.74920000 0.67300000 0.32600000 0.74920000 0.32700000 0.94780000 0.41000000 0.29300000 0.64220000 0.41000000 0.70700000 0.05220000 0.59000000 0.70700000 0.35780000 0.59000000 0.29300000 0.69210000 0.00000000 0.80100000 0.30790000 0.00000000 0.19900000 0.64900000 0.00000000 0.94730000 0.35100000 0.00000000 0.05270000 position of ions in cartesian coordinates (Angst): 13.26528824 0.00000000 3.96626335 5.60148664 0.00000000 5.49073081 3.03347785 0.00000000 8.88427859 15.83329703 0.00000000 0.57271557 22.81812408 4.95715459 8.01697766 15.72285080 4.95715459 1.44001650 5.88575080 3.13404541 1.44001650 12.98102408 3.13404541 8.01697766 9.43338744 0.00000000 4.72849708 0.00000000 0.00000000 0.00000000 4.51483744 4.04560000 4.72849708 14.35193744 4.04560000 4.72849708 19.47653532 4.02132640 2.34741509 19.06443956 4.02132640 7.10957907 9.22733956 4.06987360 7.10957907 9.63943532 4.06987360 2.34741509 21.16774856 5.36009635 4.88888770 17.37322632 5.36009635 4.56810646 7.53612632 2.73110365 4.56810646 11.33064856 2.73110365 4.88888770 16.93959390 2.71055200 9.32904103 21.60138098 2.71055200 0.12795313 11.76428098 5.38064800 0.12795313 7.10249390 5.38064800 9.32904103 3.95734679 0.00000000 2.58686618 14.90942809 0.00000000 6.87012798 2.24464063 0.00000000 5.89208564 16.62213425 0.00000000 3.56490852 23.08678844 6.30757587 1.28236841 15.45418644 6.30757587 8.17462575 5.61708644 1.78362413 8.17462575 13.24968844 1.78362413 1.28236841 20.34022248 3.76515901 8.65683788 18.20075240 3.76515901 0.80015628 8.36365240 4.32604099 0.80015628 10.50312248 4.32604099 8.65683788 20.74195282 4.34448893 3.91699241 17.79902206 4.34448893 5.54000175 7.96192206 3.74671107 5.54000175 10.90485282 3.74671107 3.91699241 20.62205508 5.05101251 6.21768995 17.91891980 5.05101251 3.23930421 8.08181980 3.04018749 3.23930421 10.78495508 3.04018749 6.21768995 20.73982217 6.70113184 4.45812162 17.80115271 6.70113184 4.99887254 7.96405271 1.39006816 4.99887254 10.90272217 1.39006816 4.45812162 20.30584796 1.39751206 9.10784194 18.23512692 1.39751206 0.34915222 8.39802692 6.69368794 0.34915222 10.46874796 6.69368794 9.10784194 21.05342079 2.98225450 1.47869561 17.48755409 2.98225450 7.97829855 7.65045409 5.10894550 7.97829855 11.21632079 5.10894550 1.47869561 22.64469826 5.38242806 4.97636490 15.89627662 5.38242806 4.48062926 6.05917662 2.70877194 4.48062926 12.80759826 2.70877194 4.97636490 3.38946925 2.69598784 0.16823993 15.47730563 2.69598784 9.28875423 25.31440563 5.39521216 9.28875423 13.22656925 5.39521216 0.16823993 0.61141413 0.00000000 2.07231113 18.25536075 0.00000000 7.38468303 9.66793648 0.00000000 6.80894123 9.19883840 0.00000000 2.64805293 3.65555522 2.81428118 6.16539277 15.21121966 2.81428118 3.29160139 25.04831966 5.27691882 3.29160139 13.49265522 5.27691882 6.16539277 20.06325332 5.80090493 1.38611163 18.47772156 5.80090493 8.07088253 8.64062156 2.29029507 8.07088253 10.22615332 2.29029507 1.38611163 19.53979701 2.19255338 6.13219872 19.00117787 2.19255338 3.32479544 9.16407787 5.89864662 3.32479544 9.70269701 5.89864662 6.13219872 3.59236410 3.00976458 3.23930421 15.27441078 3.00976458 6.21768995 25.11151078 5.08143542 6.21768995 13.42946410 5.08143542 3.23930421 12.04738803 0.00000000 7.96278908 6.81938685 0.00000000 1.49420508 1.60383700 0.00000000 2.18456565 17.26293788 0.00000000 7.27242851 0.02917414 0.00000000 2.88438322 18.83760074 0.00000000 6.57261094 10.61810740 0.00000000 7.12111660 8.24866748 0.00000000 2.33587756 9.18147080 0.00000000 7.67907926 9.68530408 0.00000000 1.77791490 4.27298419 2.42736000 6.84686377 14.59379069 2.42736000 2.61013039 24.43089069 5.66384000 2.61013039 14.11008419 5.66384000 6.84686377 3.07469913 2.02118176 5.99573430 15.79207575 2.02118176 3.46125986 25.62917575 6.07001824 3.46125986 12.91179913 6.07001824 5.99573430 21.05246484 5.90657600 1.32397918 17.48851004 5.90657600 8.13301498 7.65141004 2.18462400 8.13301498 11.21536484 2.18462400 1.32397918 19.59302663 6.53607136 1.87248484 18.94794825 6.53607136 7.58450932 9.11084825 1.55512864 7.58450932 9.75592663 1.55512864 1.87248484 20.41951957 1.72828032 6.15650320 18.12145531 1.72828032 3.30049096 8.28435531 6.36291968 3.30049096 10.58241957 6.36291968 6.15650320 18.94777626 1.51952736 6.57261094 19.59319862 1.51952736 2.88438322 9.75609862 6.57167264 2.88438322 9.11067626 6.57167264 6.57261094 3.68261651 2.02927296 3.09243709 15.18415837 2.02927296 6.36455707 25.02125837 6.06192704 6.36455707 13.51971651 6.06192704 3.09243709 22.44384220 3.31739200 2.77089929 16.09713268 3.31739200 6.68609487 6.26003268 4.77380800 6.68609487 12.60674220 4.77380800 2.77089929 12.96976630 0.00000000 7.57505232 5.89700858 0.00000000 1.88194184 12.00368198 0.00000000 8.95861057 6.86309290 0.00000000 0.49838359 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 27355 k-point 2 : 0.2500 0.0000 0.0000 plane waves: 27377 k-point 3 : 0.5000 0.0000 0.0000 plane waves: 27354 k-point 4 : 0.0000 0.5000 0.0000 plane waves: 27418 k-point 5 : 0.2500 0.5000 0.0000 plane waves: 27369 k-point 6 : 0.0000 0.0000 0.5000 plane waves: 27342 k-point 7 : 0.2500 0.0000 0.5000 plane waves: 27327 k-point 8 : 0.5000 0.0000 0.5000 plane waves: 27326 k-point 9 : 0.0000 0.5000 0.5000 plane waves: 27304 k-point 10 : 0.2500 0.5000 0.5000 plane waves: 27310 maximum and minimum number of plane-waves per node : 27418 27304 maximum number of plane-waves: 27418 maximum index in each direction: IXMAX= 32 IYMAX= 20 IZMAX= 15 IXMIN= -32 IYMIN= -21 IZMIN= -15 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 140 to avoid them NGY is ok and might be reduce to 84 NGZ is ok and might be reduce to 64 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 360998. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 228167. kBytes fftplans : 8708. kBytes grid : 43057. kBytes one-center: 1054. kBytes wavefun : 50012. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 65 NGY = 41 NGZ = 31 (NGX =256 NGY =168 NGZ =128) gives a total of 82615 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 683 (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 : 7296 total energy-change (2. order) : 0.3621331E+04 (-0.2498971E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889518 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02094090 eigenvalues EBANDS = -1511.71751372 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3621.33061003 eV energy without entropy = 3621.35155093 energy(sigma->0) = 3621.34108048 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.4068900E+04 (-0.3990524E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889518 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5580.63849875 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -447.56943410 eV energy without entropy = -447.56943410 energy(sigma->0) = -447.56943410 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) :-0.2964785E+03 (-0.2953256E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889518 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5877.11696920 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -744.04790455 eV energy without entropy = -744.04790455 energy(sigma->0) = -744.04790455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) :-0.6113785E+01 (-0.6101413E+01) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889518 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5883.23075415 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -750.16168949 eV energy without entropy = -750.16168949 energy(sigma->0) = -750.16168949 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10912 total energy-change (2. order) :-0.3176091E+00 (-0.3175219E+00) number of electron 559.9999895 magnetization augmentation part 42.3085859 magnetization Broyden mixing: rms(total) = 0.13251E+02 rms(broyden)= 0.13248E+02 rms(prec ) = 0.13741E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889518 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5883.54836326 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -750.47929861 eV energy without entropy = -750.47929861 energy(sigma->0) = -750.47929861 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) : 0.7622373E+02 (-0.3090864E+02) number of electron 559.9999910 magnetization augmentation part 35.3106424 magnetization Broyden mixing: rms(total) = 0.75723E+01 rms(broyden)= 0.75715E+01 rms(prec ) = 0.76180E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7458 1.7458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13868.53243158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1844.21916044 PAW double counting = 42249.59260364 -41888.64883280 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5009.63849740 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.25556776 eV energy without entropy = -674.25556776 energy(sigma->0) = -674.25556776 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.1055387E+00 (-0.2173573E+01) number of electron 559.9999910 magnetization augmentation part 34.8474700 magnetization Broyden mixing: rms(total) = 0.12550E+01 rms(broyden)= 0.12548E+01 rms(prec ) = 0.13083E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4257 1.1478 1.7035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14052.33543377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1857.41038444 PAW double counting = 62572.71248642 -62214.38869919 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4836.51227430 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.36110647 eV energy without entropy = -674.36110647 energy(sigma->0) = -674.36110647 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9088 total energy-change (2. order) : 0.1638742E+00 (-0.1369573E+00) number of electron 559.9999909 magnetization augmentation part 35.1278694 magnetization Broyden mixing: rms(total) = 0.38852E+00 rms(broyden)= 0.38850E+00 rms(prec ) = 0.43324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5380 1.0787 2.0460 1.4894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14059.94150802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1857.98059493 PAW double counting = 65689.94916532 -65332.26280271 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4828.67511175 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.19723229 eV energy without entropy = -674.19723229 energy(sigma->0) = -674.19723229 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.3426955E-02 (-0.2434702E-01) number of electron 559.9999909 magnetization augmentation part 35.0698782 magnetization Broyden mixing: rms(total) = 0.10947E+00 rms(broyden)= 0.10946E+00 rms(prec ) = 0.13278E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5579 2.3657 1.6696 1.0982 1.0982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14101.20293251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1860.83767749 PAW double counting = 67176.06372327 -66819.35026490 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4789.30129253 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.20065925 eV energy without entropy = -674.20065925 energy(sigma->0) = -674.20065925 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9792 total energy-change (2. order) :-0.7453330E-02 (-0.5791885E-02) number of electron 559.9999909 magnetization augmentation part 35.0419450 magnetization Broyden mixing: rms(total) = 0.53146E-01 rms(broyden)= 0.53136E-01 rms(prec ) = 0.63932E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5334 2.2997 2.0660 0.8987 1.2012 1.2012 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14112.99383447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.59433720 PAW double counting = 67508.32112038 -67151.65378025 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4778.22838538 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.20811258 eV energy without entropy = -674.20811258 energy(sigma->0) = -674.20811258 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.2430439E-02 (-0.1219209E-02) number of electron 559.9999909 magnetization augmentation part 35.0502764 magnetization Broyden mixing: rms(total) = 0.25363E-01 rms(broyden)= 0.25357E-01 rms(prec ) = 0.33313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5770 2.5975 2.2534 1.4329 1.0568 1.0607 1.0607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14115.38424795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.67771144 PAW double counting = 67454.11160204 -67097.29955145 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4776.06848704 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.21054302 eV energy without entropy = -674.21054302 energy(sigma->0) = -674.21054302 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.2000610E-03 (-0.4150693E-03) number of electron 559.9999909 magnetization augmentation part 35.0478476 magnetization Broyden mixing: rms(total) = 0.83433E-02 rms(broyden)= 0.83367E-02 rms(prec ) = 0.13186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5626 2.7353 2.4537 1.5648 1.1198 0.9842 1.0401 1.0401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14118.69080552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.82778196 PAW double counting = 67441.36207228 -67084.49412406 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4772.96809767 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.21074308 eV energy without entropy = -674.21074308 energy(sigma->0) = -674.21074308 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.4185144E-04 (-0.1344785E-03) number of electron 559.9999909 magnetization augmentation part 35.0500856 magnetization Broyden mixing: rms(total) = 0.53859E-02 rms(broyden)= 0.53828E-02 rms(prec ) = 0.72968E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6101 3.1503 2.3806 1.8380 1.2075 1.2075 0.9884 1.0541 1.0541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14119.48303704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.83629690 PAW double counting = 67429.45856986 -67072.55917582 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4772.21586876 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.21078493 eV energy without entropy = -674.21078493 energy(sigma->0) = -674.21078493 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.1342894E-05 (-0.4605262E-04) number of electron 559.9999909 magnetization augmentation part 35.0494017 magnetization Broyden mixing: rms(total) = 0.27463E-02 rms(broyden)= 0.27438E-02 rms(prec ) = 0.34422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6021 3.3993 2.4252 1.9455 1.4346 1.1053 1.1053 0.9511 1.0263 1.0263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14120.10520711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.85288170 PAW double counting = 67434.74699424 -67077.85512324 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4771.60276181 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.21078627 eV energy without entropy = -674.21078627 energy(sigma->0) = -674.21078627 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9504 total energy-change (2. order) : 0.5261027E-06 (-0.9136646E-05) number of electron 559.9999909 magnetization augmentation part 35.0494017 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14120.14469878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.84814938 PAW double counting = 67430.64182641 -67073.75484741 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4771.55364528 atomic energy EATOM = 35767.87811615 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.21078575 eV energy without entropy = -674.21078575 energy(sigma->0) = -674.21078575 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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 -34.9181 4 -34.9181 5 -34.8506 6 -34.8506 7 -34.8506 8 -34.8506 9 -39.3456 10 -39.2604 11 -38.7598 12 -38.7598 13 -38.6748 14 -38.6748 15 -38.6748 16 -38.6748 17 -94.8042 18 -94.8042 19 -94.8042 20 -94.8042 21 -94.5591 22 -94.5591 23 -94.5591 24 -94.5591 25 -93.9044 26 -93.9044 27 -93.6583 28 -93.6583 29 -93.2100 30 -93.2100 31 -93.2100 32 -93.2100 33 -74.1120 34 -74.1120 35 -74.1120 36 -74.1120 37 -74.2665 38 -74.2665 39 -74.2665 40 -74.2665 41 -74.4212 42 -74.4212 43 -74.4212 44 -74.4212 45 -74.5672 46 -74.5672 47 -74.5672 48 -74.5672 49 -74.3924 50 -74.3924 51 -74.3924 52 -74.3924 53 -74.3362 54 -74.3362 55 -74.3362 56 -74.3362 57 -74.4812 58 -74.4812 59 -74.4812 60 -74.4812 61 -73.9884 62 -73.9884 63 -73.9884 64 -73.9884 65 -76.5134 66 -76.5134 67 -76.3284 68 -76.3284 69 -75.1689 70 -75.1689 71 -75.1689 72 -75.1689 73 -74.6327 74 -74.6327 75 -74.6327 76 -74.6327 77 -75.0594 78 -75.0594 79 -75.0594 80 -75.0594 81 -75.0225 82 -75.0225 83 -75.0225 84 -75.0225 85 -75.2177 86 -75.2177 87 -39.5742 88 -39.5742 89 -40.4886 90 -40.4886 91 -38.9691 92 -38.9691 93 -40.3407 94 -40.3407 95 -38.3144 96 -38.3144 97 -38.3144 98 -38.3144 99 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---------------------------------------- DFT-D2 method for vdW energy calculation ------------------------------------------------------------------- Parameters of vdW forcefield: C6(Jnm^6/mol) R0(A) ----------------------------- K 10.800 1.485 Mg 5.710 1.364 S 5.570 1.683 Cl 5.070 1.639 O 0.700 1.342 H 0.140 1.001 vdW correction parametrized for the method IVDW = 1 VDW_RADIUS = 50.000 A VDW_S6 = 0.750 VDW_SR = 1.000 VDW_D = 20.000 LVDW_EWALD = F Number of pair interactions contributing to vdW energy: 2961989 Edisp (eV): -12.14352 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1146.99628 1146.99628 1146.99628 Ewald -5272.54292 -7640.24158 -8003.54049 0.00000 0.00000 102.73255 Hartree 5711.71299 4152.98081 4255.40404 -0.00005 -0.00008 122.31412 E(xc) -2508.68251 -2512.43678 -2515.17656 0.00028 0.00002 0.12895 Local -8638.66719 -4923.08777 -4757.11605 0.00204 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2.77090 0.275855 0.410807 0.139788 12.96977 0.00000 7.57505 -0.148048 -0.000000 0.618006 5.89701 0.00000 1.88194 0.148048 0.000000 -0.618006 12.00368 0.00000 8.95861 0.611409 0.000000 -0.669238 6.86309 0.00000 0.49838 -0.611409 -0.000000 0.669238 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -686.3543022122 eV energy without entropy= -686.3543022122 energy(sigma->0) = -686.35430221 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.3501844E-01 (-0.4930121E+02) number of electron 560.0000050 magnetization augmentation part 34.7002945 magnetization free energy = -0.674245804717E+03 energy without entropy= -0.674245804717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) : 0.1332319E+01 (-0.2161309E+01) number of electron 560.0000050 magnetization augmentation part 35.6293140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8257 0.8257 free energy = -0.672913485489E+03 energy without entropy= -0.672913485489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) : 0.4235022E+00 (-0.1039447E+00) number of electron 560.0000050 magnetization augmentation part 35.6305913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3766 1.1630 1.5902 free energy = -0.672489983262E+03 energy without entropy= -0.672489983262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9440 total energy-change (2. order) : 0.1338885E+00 (-0.5850469E-01) number of electron 560.0000050 magnetization augmentation part 35.3796606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2420 1.9272 1.1125 0.6864 free energy = -0.672356094791E+03 energy without entropy= -0.672356094791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.4279648E-03 (-0.8589028E-02) number of electron 560.0000050 magnetization augmentation part 35.3904094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1908 2.1061 1.1256 0.7658 0.7658 free energy = -0.672356522755E+03 energy without entropy= -0.672356522755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9312 total energy-change (2. order) : 0.1174104E-02 (-0.9245992E-03) number of electron 560.0000050 magnetization augmentation part 35.3842372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 2.3878 1.5722 0.8145 1.0901 1.0901 free energy = -0.672355348651E+03 energy without entropy= -0.672355348651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9312 total energy-change (2. order) : 0.6764413E-03 (-0.3401397E-03) number of electron 560.0000050 magnetization augmentation part 35.3851352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3485 2.4403 1.5814 1.2638 1.0007 0.9023 0.9023 free energy = -0.672354672210E+03 energy without entropy= -0.672354672210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) : 0.6131865E-04 (-0.1697904E-03) number of electron 560.0000050 magnetization augmentation part 35.3895324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3138 2.4893 1.4938 1.4938 0.9842 0.9842 0.8758 0.8758 free energy = -0.672354610892E+03 energy without entropy= -0.672354610892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.5159709E-05 (-0.1663048E-04) number of electron 560.0000050 magnetization augmentation part 35.3893064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3461 2.2464 2.0333 1.3876 1.3876 1.1652 0.8267 0.8612 0.8612 free energy = -0.672354616051E+03 energy without entropy= -0.672354616051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8096 total energy-change (2. order) : 0.3212961E-05 (-0.3461715E-05) number of electron 560.0000050 magnetization augmentation part 35.3893064 magnetization free energy = -0.672354612838E+03 energy without entropy= -0.672354612838E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9050 2 -34.9050 3 -34.5722 4 -34.5722 5 -34.6930 6 -34.6930 7 -34.6930 8 -34.6930 9 -38.5550 10 -38.4420 11 -38.5633 12 -38.5633 13 -38.5266 14 -38.5265 15 -38.5266 16 -38.5265 17 -94.8206 18 -94.8206 19 -94.8206 20 -94.8206 21 -94.5261 22 -94.5260 23 -94.5261 24 -94.5260 25 -93.6454 26 -93.6454 27 -93.2470 28 -93.2470 29 -93.1358 30 -93.1358 31 -93.1358 32 -93.1358 33 -74.4612 34 -74.4612 35 -74.4612 36 -74.4612 37 -74.7584 38 -74.7585 39 -74.7584 40 -74.7585 41 -74.3373 42 -74.3373 43 -74.3373 44 -74.3373 45 -74.0898 46 -74.0898 47 -74.0898 48 -74.0898 49 -73.9117 50 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6.66414 1.233020 0.221515 0.766100 6.19783 4.75811 6.63698 1.233020 -0.221515 0.766100 12.49167 4.75811 2.78770 -1.233020 -0.221515 -0.766100 12.84388 -0.00000 7.57278 0.076656 -0.000000 0.080309 5.84562 0.00000 1.85190 -0.076656 -0.000000 -0.080309 11.92810 0.00000 8.87987 0.133091 -0.000000 1.116225 6.76139 -0.00000 0.54480 -0.133091 -0.000000 -1.116225 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -684.9005875657 eV energy without entropy= -684.9005875657 energy(sigma->0) = -684.90058757 d Force =-0.1956104E+01[-0.705E+01, 0.314E+01] d Energy =-0.1453715E+01-0.502E+00 d Force = 0.1468559E+03[ 0.124E+03, 0.170E+03] d Ewald = 0.3356960E+03-0.189E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 1.453715 1 .order 1.806791 -3.884081 7.497663 (g-gl).g = 0.388E+01 g.g = 0.388E+01 gl.gl = 0.000E+00 g(Force) = 0.317E+01 g(Stress)= 0.717E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.38534 (harmonic = 0.34126) maximal distance =0.02421091 next E = -687.122851 (d E = -0.76855) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.3186200E+01 (-0.1861956E+02) number of electron 559.9999984 magnetization augmentation part 35.6651241 magnetization free energy = -0.675540815581E+03 energy without entropy= -0.675540815581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.5210205E+00 (-0.6790065E+00) number of electron 559.9999985 magnetization augmentation part 35.1009040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2045 1.2045 free energy = -0.675019795071E+03 energy without entropy= -0.675019795071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) : 0.1877419E+00 (-0.6415272E-01) number of electron 559.9999985 magnetization augmentation part 35.0330905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2822 1.2153 1.3491 free energy = -0.674832053199E+03 energy without entropy= -0.674832053199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.1521617E-01 (-0.1257365E-01) number of electron 559.9999985 magnetization augmentation part 35.1583708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2764 1.1734 1.1734 1.4824 free energy = -0.674816837030E+03 energy without entropy= -0.674816837030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.1527917E-02 (-0.9851943E-03) number of electron 559.9999985 magnetization augmentation part 35.1486753 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 2.3317 1.2165 1.2165 0.9377 free energy = -0.674815309112E+03 energy without entropy= -0.674815309112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9408 total energy-change (2. order) : 0.6068601E-03 (-0.3557331E-03) number of electron 559.9999985 magnetization augmentation part 35.1661512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4105 2.4252 1.2965 0.9576 1.1867 1.1867 free energy = -0.674814702252E+03 energy without entropy= -0.674814702252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9472 total energy-change (2. order) : 0.8607697E-04 (-0.9358468E-04) number of electron 559.9999985 magnetization augmentation part 35.1738393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3897 2.2829 1.4920 1.3622 1.3622 0.9196 0.9196 free energy = -0.674814616175E+03 energy without entropy= -0.674814616175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) : 0.4018253E-04 (-0.1318350E-04) number of electron 559.9999985 magnetization augmentation part 35.1740442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4431 2.3420 2.3420 1.3043 1.3043 0.8583 0.9753 0.9753 free energy = -0.674814575993E+03 energy without entropy= -0.674814575993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8896 total energy-change (2. order) : 0.2527631E-04 (-0.4145586E-05) number of electron 559.9999985 magnetization augmentation part 35.1735890 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4523 2.4971 2.3792 1.4326 0.8952 1.1594 1.1594 1.0479 1.0479 free energy = -0.674814550716E+03 energy without entropy= -0.674814550716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7616 total energy-change (2. order) : 0.7120427E-05 (-0.3039056E-05) number of electron 559.9999985 magnetization augmentation part 35.1735890 magnetization free energy = -0.674814543596E+03 energy without entropy= -0.674814543596E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.1236 2 -35.1236 3 -34.7831 4 -34.7831 5 -34.7905 6 -34.7905 7 -34.7905 8 -34.7905 9 -39.0438 10 -38.9439 11 -38.6861 12 -38.6861 13 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0.095479 -0.058662 18.88092 1.53817 6.56847 -0.609752 0.048488 0.618851 19.51002 1.53817 2.89700 0.609752 0.048488 -0.618851 9.71378 6.52993 2.88654 0.609752 -0.048488 -0.618851 9.08468 6.52993 6.55800 -0.609752 -0.048488 0.618851 3.66720 2.02953 3.08551 -0.129019 -0.018933 -0.048277 15.13126 2.02953 6.35903 0.129019 -0.018933 0.048277 24.92749 6.03857 6.36950 0.129019 0.018933 0.048277 13.46344 6.03857 3.09597 -0.129019 0.018933 -0.048277 22.35859 3.30040 2.78783 -0.245033 -0.185926 -0.176702 16.03235 3.30040 6.67764 0.245033 -0.185926 0.176702 6.23611 4.76770 6.66718 0.245033 0.185926 0.176702 12.56235 4.76770 2.77736 -0.245033 0.185926 -0.176702 12.92132 -0.00000 7.57407 -0.063248 -0.000000 0.419527 5.87714 0.00000 1.87047 0.063248 -0.000000 -0.419527 11.97440 0.00000 8.92841 0.418094 -0.000000 -0.040574 6.82406 -0.00000 0.51613 -0.418094 -0.000000 0.040574 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.1150727232 eV energy without entropy= -687.1150727232 energy(sigma->0) = -687.11507272 d Force = 0.2302684E+01[ 0.204E+00, 0.440E+01] d Energy = 0.2214485E+01 0.882E-01 d Force =-0.8609313E+02[-0.952E+02,-0.770E+02] d Ewald =-0.2020410E+03 0.116E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.2487279E+01 (-0.2725086E+02) number of electron 560.0000099 magnetization augmentation part 34.4429823 magnetization free energy = -0.677301829888E+03 energy without entropy= -0.677301829888E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.1911619E+01 (-0.1352465E+01) number of electron 560.0000102 magnetization augmentation part 35.3013360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8968 0.8968 free energy = -0.675390210801E+03 energy without entropy= -0.675390210801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.2641000E+00 (-0.6205277E-01) number of electron 560.0000102 magnetization augmentation part 35.3334322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3617 1.1532 1.5702 free energy = -0.675126110825E+03 energy without entropy= -0.675126110825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.4966423E-01 (-0.3405430E-01) number of electron 560.0000101 magnetization augmentation part 35.1334139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1627 1.7715 1.1318 0.5847 free energy = -0.675076446591E+03 energy without entropy= -0.675076446591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) :-0.1813995E-02 (-0.2975257E-02) number of electron 560.0000101 magnetization augmentation part 35.1392657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1944 1.9432 1.1514 0.8415 0.8415 free energy = -0.675078260586E+03 energy without entropy= -0.675078260586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10240 total energy-change (2. order) :-0.4406058E-03 (-0.4017037E-03) number of electron 560.0000101 magnetization augmentation part 35.1262036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 2.3052 1.6073 0.8530 1.1505 1.1505 free energy = -0.675078701192E+03 energy without entropy= -0.675078701192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9472 total energy-change (2. order) :-0.5367662E-04 (-0.3418248E-03) number of electron 560.0000102 magnetization augmentation part 35.1295982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3427 2.2788 1.7685 1.1024 0.9652 0.9707 0.9707 free energy = -0.675078754869E+03 energy without entropy= -0.675078754869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.7791448E-04 (-0.1318677E-03) number of electron 560.0000102 magnetization augmentation part 35.1352731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2409 2.2869 1.7192 1.0223 1.0223 1.0149 1.0149 0.6059 free energy = -0.675078832783E+03 energy without entropy= -0.675078832783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.3067318E-05 (-0.5908792E-05) number of electron 560.0000102 magnetization augmentation part 35.1352731 magnetization free energy = -0.675078835850E+03 energy without entropy= -0.675078835850E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9573 2 -34.9573 3 -34.6194 4 -34.6194 5 -34.5363 6 -34.5363 7 -34.5363 8 -34.5363 9 -38.8784 10 -38.7577 11 -38.3483 12 -38.3483 13 -38.1305 14 -38.1305 15 -38.1305 16 -38.1305 17 -94.7335 18 -94.7335 19 -94.7335 20 -94.7335 21 -94.4671 22 -94.4671 23 -94.4671 24 -94.4671 25 -93.6403 26 -93.6403 27 -93.3818 28 -93.3818 29 -93.0278 30 -93.0278 31 -93.0278 32 -93.0278 33 -73.9534 34 -73.9534 35 -73.9534 36 -73.9534 37 -74.0940 38 -74.0940 39 -74.0940 40 -74.0940 41 -74.2635 42 -74.2635 43 -74.2635 44 -74.2635 45 -74.5244 46 -74.5243 47 -74.5244 48 -74.5243 49 -74.2877 50 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2.61953 0.649905 -0.000000 -0.213047 3.61356 2.76780 6.11971 -0.153101 0.134829 -0.045908 15.01003 2.76780 3.28993 0.153101 0.134829 0.045908 24.70460 5.25111 3.32134 0.153101 -0.134829 0.045908 13.30813 5.25111 6.15111 -0.153101 -0.134829 -0.045908 19.76574 5.70391 1.43257 -0.599901 0.288482 0.184583 18.24700 5.70391 8.03987 0.599901 0.288482 -0.184583 8.55242 2.31500 8.00847 0.599901 -0.288482 -0.184583 10.07117 2.31500 1.40117 -0.599901 -0.288482 0.184583 19.29114 2.17340 6.14331 -0.356196 0.580397 -0.028815 18.72160 2.17340 3.32914 0.356196 0.580397 0.028815 9.02703 5.84552 3.29773 0.356196 -0.580397 0.028815 9.59657 5.84552 6.11191 -0.356196 -0.580397 -0.028815 3.55499 2.99245 3.21202 0.142889 0.106519 0.021554 15.06861 2.99245 6.19762 -0.142889 0.106519 -0.021554 24.76318 5.02646 6.22902 -0.142889 -0.106519 -0.021554 13.24956 5.02646 3.24343 0.142889 -0.106519 0.021554 11.86271 -0.00000 7.88610 0.020874 -0.000000 0.088092 6.76089 -0.00000 1.52354 -0.020874 -0.000000 -0.088092 1.54816 -0.00000 2.22096 1.005742 -0.000000 0.237292 17.07544 -0.00000 7.18868 -1.005742 -0.000000 -0.237292 0.11059 -0.00000 2.85253 0.025000 -0.000000 0.200404 18.51300 -0.00000 6.55711 -0.025000 -0.000000 -0.200404 10.53273 -0.00000 7.09020 0.585959 -0.000000 0.489124 8.09087 -0.00000 2.31944 -0.585959 -0.000000 -0.489124 9.04342 -0.00000 7.61312 0.162259 -0.000000 -0.367403 9.58018 -0.00000 1.79652 -0.162259 -0.000000 0.367403 4.26200 2.42665 6.79925 0.113301 -0.028293 0.132018 14.36159 2.42665 2.61039 -0.113301 -0.028293 -0.132018 24.05616 5.59226 2.64179 -0.113301 0.028293 -0.132018 13.95658 5.59226 6.83065 0.113301 0.028293 0.132018 3.03105 2.00354 5.90989 -0.011878 -0.106565 -0.079753 15.59255 2.00354 3.49975 0.011878 -0.106565 0.079753 25.28712 6.01538 3.53115 0.011878 0.106565 0.079753 12.72562 6.01538 5.94130 -0.011878 0.106565 -0.079753 20.72513 5.88493 1.39746 0.696260 0.030464 -0.035930 17.28761 5.88493 8.07498 -0.696260 0.030464 0.035930 7.59304 2.13399 8.04358 -0.696260 -0.030464 0.035930 11.03056 2.13399 1.36606 0.696260 -0.030464 -0.035930 19.36234 6.44055 1.93903 0.050757 -0.512870 0.240327 18.65040 6.44055 7.53342 -0.050757 -0.512870 -0.240327 8.95583 1.57836 7.50201 -0.050757 0.512870 -0.240327 9.66777 1.57836 1.90763 0.050757 0.512870 0.240327 20.14780 1.72440 6.14476 0.608430 -0.317654 -0.016905 17.86493 1.72440 3.32768 -0.608430 -0.317654 0.016905 8.17036 6.29452 3.29628 -0.608430 0.317654 0.016905 10.45323 6.29452 6.11336 0.608430 0.317654 -0.016905 18.67946 1.55875 6.58050 -0.150935 0.284583 0.368216 19.33327 1.55875 2.89194 0.150935 0.284583 -0.368216 9.63870 6.46017 2.86054 0.150935 -0.284583 -0.368216 8.98489 6.46017 6.54910 -0.150935 -0.284583 0.368216 3.62621 2.02370 3.06651 0.052988 -0.254728 0.017399 14.99739 2.02370 6.34313 -0.052988 -0.254728 -0.017399 24.69196 5.99521 6.37453 -0.052988 0.254728 -0.017399 13.32078 5.99521 3.09791 0.052988 0.254728 0.017399 22.12832 3.26332 2.80927 -0.392066 0.062743 -0.190425 15.88441 3.26332 6.66317 0.392066 0.062743 0.190425 6.18984 4.75559 6.63177 0.392066 -0.062743 0.190425 12.43375 4.75559 2.77787 -0.392066 -0.062743 -0.190425 12.79758 -0.00000 7.57277 0.287920 -0.000000 -0.239803 5.82601 -0.00000 1.83687 -0.287920 -0.000000 0.239803 11.90028 -0.00000 8.86649 -0.090805 -0.000000 0.135370 6.72332 -0.00000 0.54315 0.090805 -0.000000 -0.135370 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7360124758 eV energy without entropy= -687.7360124758 energy(sigma->0) = -687.73601248 d Force = 0.4487253E+00[-0.603E+00, 0.150E+01] d Energy = 0.6209398E+00-0.172E+00 d Force = 0.1758591E+03[ 0.171E+03, 0.181E+03] d Ewald = 0.3453691E+03-0.170E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.620940 1 .order -0.624344 -1.839019 0.590332 (g-gl).g = 0.205E+01 g.g = 0.208E+01 gl.gl = 0.388E+01 g(Force) = 0.190E+01 g(Stress)= 0.183E+00 ortho = 0.277E-01 gamma = 0.52895 trial = 0.87707 opt step = 0.66258 (harmonic = 0.66394) maximal distance =0.03758679 next E = -687.808246 (d E = -0.69317) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.2928210E+00 (-0.1630588E+01) number of electron 560.0000093 magnetization augmentation part 35.3249963 magnetization free energy = -0.675371653826E+03 energy without entropy= -0.675371653826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) : 0.1161830E+00 (-0.7014064E-01) number of electron 560.0000092 magnetization augmentation part 35.1135941 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0443 1.0443 free energy = -0.675255470826E+03 energy without entropy= -0.675255470826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1706669E-01 (-0.4616124E-02) number of electron 560.0000092 magnetization augmentation part 35.0950910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 1.2076 1.3477 free energy = -0.675238404138E+03 energy without entropy= -0.675238404138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.1928648E-02 (-0.1330530E-02) number of electron 560.0000092 magnetization augmentation part 35.1373391 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1992 1.6354 1.0741 0.8882 free energy = -0.675236475490E+03 energy without entropy= -0.675236475490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10176 total energy-change (2. order) : 0.8439623E-05 (-0.9985935E-04) number of electron 560.0000092 magnetization augmentation part 35.1386981 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3896 2.0999 1.2383 1.1101 1.1101 free energy = -0.675236467051E+03 energy without entropy= -0.675236467051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10752 total energy-change (2. order) : 0.6231203E-05 (-0.2027591E-04) number of electron 560.0000092 magnetization augmentation part 35.1438351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 2.4016 1.5299 0.9079 1.1618 1.1618 free energy = -0.675236460819E+03 energy without entropy= -0.675236460819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9472 total energy-change (2. order) : 0.3364003E-04 (-0.5746570E-05) number of electron 560.0000092 magnetization augmentation part 35.1435372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 2.1311 1.9863 1.0345 1.0345 1.2031 0.9001 free energy = -0.675236427179E+03 energy without entropy= -0.675236427179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.3353794E-05 (-0.2500533E-05) number of electron 560.0000092 magnetization augmentation part 35.1435372 magnetization free energy = -0.675236423826E+03 energy without entropy= -0.675236423826E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9984 2 -34.9984 3 -34.6593 4 -34.6593 5 -34.5969 6 -34.5969 7 -34.5969 8 -34.5969 9 -38.9232 10 -38.8075 11 -38.4309 12 -38.4309 13 -38.2519 14 -38.2519 15 -38.2519 16 -38.2519 17 -94.7561 18 -94.7561 19 -94.7561 20 -94.7561 21 -94.4894 22 -94.4894 23 -94.4894 24 -94.4894 25 -93.6810 26 -93.6810 27 -93.4103 28 -93.4103 29 -93.0646 30 -93.0646 31 -93.0646 32 -93.0646 33 -74.0251 34 -74.0251 35 -74.0251 36 -74.0251 37 -74.1824 38 -74.1824 39 -74.1824 40 -74.1824 41 -74.2960 42 -74.2960 43 -74.2960 44 -74.2960 45 -74.4910 46 -74.4909 47 -74.4910 48 -74.4909 49 -74.2682 50 -74.2682 51 -74.2682 52 -74.2682 53 -74.1898 54 -74.1898 55 -74.1898 56 -74.1898 57 -74.3612 58 -74.3612 59 -74.3612 60 -74.3612 61 -73.8608 62 -73.8607 63 -73.8608 64 -73.8607 65 -76.3504 66 -76.3504 67 -75.9027 68 -75.9027 69 -74.9025 70 -74.9025 71 -74.9025 72 -74.9025 73 -74.5270 74 -74.5270 75 -74.5270 76 -74.5270 77 -74.8730 78 -74.8730 79 -74.8730 80 -74.8730 81 -74.8685 82 -74.8685 83 -74.8685 84 -74.8685 85 -75.1972 86 -75.1972 87 -39.6292 88 -39.6292 89 -40.5004 90 -40.5004 91 -38.5892 92 -38.5892 93 -40.2312 94 -40.2312 95 -38.0611 96 -38.0611 97 -38.0611 98 -38.0611 99 -38.5202 100 -38.5203 101 -38.5202 102 -38.5203 103 -37.9446 104 -37.9447 105 -37.9446 106 -37.9447 107 -38.6073 108 -38.6072 109 -38.6073 110 -38.6072 111 -38.6320 112 -38.6321 113 -38.6320 114 -38.6321 115 -38.9970 116 -38.9972 117 -38.9970 118 -38.9972 119 -38.3791 120 -38.3792 121 -38.3791 122 -38.3792 123 -38.2227 124 -38.2229 125 -38.2227 126 -38.2229 127 -38.6078 128 -38.6078 129 -38.7324 130 -38.7324 E-fermi : 0.0760 XC(G=0): -8.7391 alpha+bet : -8.0561 Fermi energy: 0.0760364759 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7314 2.00000 2 -27.7314 2.00000 3 -27.4123 2.00000 4 -27.4121 2.00000 5 -27.3432 2.00000 6 -27.3431 2.00000 7 -27.3344 2.00000 8 -27.3344 2.00000 9 -23.2065 2.00000 10 -23.1923 2.00000 11 -23.1339 2.00000 12 -23.1293 2.00000 13 -22.9203 2.00000 14 -22.9093 2.00000 15 -22.8517 2.00000 16 -22.8437 2.00000 17 -21.1743 2.00000 18 -21.1606 2.00000 19 -20.8130 2.00000 20 -20.7960 2.00000 21 -19.7786 2.00000 22 -19.7346 2.00000 23 -19.7325 2.00000 24 -19.7170 2.00000 25 -19.7079 2.00000 26 -19.6957 2.00000 27 -19.6900 2.00000 28 -19.6406 2.00000 29 -19.5663 2.00000 30 -19.5626 2.00000 31 -19.5552 2.00000 32 -19.5527 2.00000 33 -19.4702 2.00000 34 -19.4646 2.00000 35 -19.3644 2.00000 36 -19.2988 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2.02513 6.34702 -0.008380 -0.196690 -0.001276 24.74955 6.00582 6.37330 -0.008380 0.196690 -0.001276 13.35567 6.00582 3.09744 0.008380 0.196690 0.001276 22.18464 3.27239 2.80403 -0.357681 0.002258 -0.188127 15.92059 3.27239 6.66671 0.357681 0.002258 0.188127 6.20116 4.75855 6.64043 0.357681 -0.002258 0.188127 12.46520 4.75855 2.77775 -0.357681 -0.002258 -0.188127 12.82785 -0.00000 7.57307 0.203898 -0.000000 -0.078018 5.83851 -0.00000 1.84510 -0.203898 -0.000000 0.078018 11.91838 -0.00000 8.88164 0.038672 -0.000000 0.099698 6.74798 -0.00000 0.53653 -0.038672 -0.000000 -0.099698 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8074256869 eV energy without entropy= -687.8074256869 energy(sigma->0) = -687.80742569 d Force = 0.8607505E-01[ 0.231E-01, 0.149E+00] d Energy = 0.7141321E-01 0.147E-01 d Force =-0.4249973E+02[-0.428E+02,-0.422E+02] d Ewald =-0.8414170E+02 0.416E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.7798210E+00 (-0.1637332E+02) number of electron 560.0000066 magnetization augmentation part 34.5982201 magnetization free energy = -0.676016248217E+03 energy without entropy= -0.676016248217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.9383918E+00 (-0.6840099E+00) number of electron 560.0000067 magnetization augmentation part 35.1704969 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2725 1.2725 free energy = -0.675077856450E+03 energy without entropy= -0.675077856450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8288 total energy-change (2. order) : 0.1370178E+00 (-0.5719528E-01) number of electron 560.0000067 magnetization augmentation part 35.2897369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3644 1.0486 1.6803 free energy = -0.674940838695E+03 energy without entropy= -0.674940838695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9088 total energy-change (2. order) : 0.1895634E-01 (-0.1012168E-01) number of electron 560.0000067 magnetization augmentation part 35.1526376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4175 2.1319 1.0603 1.0603 free energy = -0.674921882354E+03 energy without entropy= -0.674921882354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9920 total energy-change (2. order) : 0.2636224E-04 (-0.1193933E-02) number of electron 560.0000067 magnetization augmentation part 35.1418810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 1.9366 1.0692 1.0692 1.4482 free energy = -0.674921855992E+03 energy without entropy= -0.674921855992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9088 total energy-change (2. order) : 0.5031761E-05 (-0.2767914E-03) number of electron 560.0000067 magnetization augmentation part 35.1369305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 1.8719 1.8719 1.0104 1.0104 1.2833 free energy = -0.674921850960E+03 energy without entropy= -0.674921850960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.3479161E-04 (-0.4746458E-04) number of electron 560.0000067 magnetization augmentation part 35.1352124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4389 2.1295 2.1295 1.3240 0.9829 1.0336 1.0336 free energy = -0.674921816168E+03 energy without entropy= -0.674921816168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10144 total energy-change (2. order) : 0.2264092E-04 (-0.1214887E-04) number of electron 560.0000067 magnetization augmentation part 35.1334777 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4767 2.5273 1.8514 1.8514 1.0250 1.0250 1.0285 1.0285 free energy = -0.674921793527E+03 energy without entropy= -0.674921793527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9440 total energy-change (2. order) : 0.9162039E-05 (-0.6507369E-05) number of electron 560.0000067 magnetization augmentation part 35.1334777 magnetization free energy = -0.674921784365E+03 energy without entropy= -0.674921784365E+03 -------------------------------------------------------------------------------------------------------- average 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0.611E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.06770 -0.00000 3.95531 0.099473 -0.000000 0.064374 5.50685 -0.00000 5.41749 -0.099473 -0.000000 -0.064374 3.03357 -0.00000 8.73928 0.055166 -0.000000 -0.045044 15.54097 -0.00000 0.63352 -0.055166 -0.000000 0.045044 22.45547 4.90554 7.95868 0.040745 0.061853 -0.092610 15.44551 4.90554 1.49978 -0.040745 0.061853 0.092610 5.78229 3.09336 1.45695 -0.040745 -0.061853 0.092610 12.79225 3.09336 7.91585 0.040745 -0.061853 -0.092610 9.28727 -0.00000 4.68640 -0.000000 -0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 -0.000000 0.000000 4.45567 3.99945 4.66499 -0.000000 -0.000000 0.000000 14.11888 3.99945 4.70781 -0.000000 -0.000000 0.000000 19.14113 3.97423 2.38771 -0.092946 -0.049168 0.046440 18.75985 3.97423 7.07075 0.092946 -0.049168 -0.046440 9.09664 4.02467 7.02792 0.092946 0.049168 -0.046440 9.47791 4.02467 2.34488 -0.092946 0.049168 0.046440 20.80995 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1.92990 -0.275266 0.201305 0.427431 20.11554 1.71108 6.12762 -0.917365 0.475040 0.011594 17.78544 1.71108 3.33083 0.917365 0.475040 -0.011594 8.12223 6.28781 3.28801 0.917365 -0.475040 -0.011594 10.45232 6.28781 6.08479 -0.917365 -0.475040 0.011594 18.60967 1.57410 6.58672 0.495209 0.809632 -0.058519 19.29131 1.57410 2.87174 -0.495209 0.809632 0.058519 9.62809 6.42480 2.82891 -0.495209 -0.809632 0.058519 8.94645 6.42480 6.54389 0.495209 -0.809632 -0.058519 3.61525 2.01298 3.05086 0.113253 0.140504 0.118102 14.95930 2.01298 6.32194 -0.113253 0.140504 -0.118102 24.62251 5.98592 6.36476 -0.113253 -0.140504 -0.118102 13.27846 5.98592 3.09369 0.113253 -0.140504 0.118102 22.04430 3.24955 2.80915 0.342188 -0.089984 0.192770 15.85668 3.24955 6.64930 -0.342188 -0.089984 -0.192770 6.19346 4.74934 6.60647 -0.342188 0.089984 -0.192770 12.38109 4.74934 2.76633 0.342188 0.089984 0.192770 12.77138 -0.00000 7.54792 -0.029977 -0.000000 -0.389034 5.80317 -0.00000 1.82488 0.029977 -0.000000 0.389034 11.88436 -0.00000 8.82344 -0.331964 -0.000000 0.034735 6.69018 -0.00000 0.54936 0.331964 -0.000000 -0.034735 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7328793463 eV energy without entropy= -687.7328793463 energy(sigma->0) = -687.73287935 d Force =-0.5743061E-01[-0.103E+01, 0.917E+00] d Energy =-0.7454634E-01 0.171E-01 d Force = 0.2662692E+02[ 0.235E+02, 0.298E+02] d Ewald = 0.1574235E+03-0.131E+03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: 0.074546 1 .order 0.076724 -1.023964 1.177413 (g-gl).g = 0.127E+01 g.g = 0.122E+01 gl.gl = 0.208E+01 g(Force) = 0.117E+01 g(Stress)= 0.532E-01 ortho = 0.688E-02 gamma = 0.61077 trial = 0.83417 opt step = 0.38924 (harmonic = 0.38801) maximal distance =0.01876446 next E = -688.046550 (d E = -0.23912) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) :-0.7439787E+00 (-0.4652280E+01) number of electron 560.0000083 magnetization augmentation part 35.4485233 magnetization free energy = -0.675665772257E+03 energy without entropy= -0.675665772257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.2549743E+00 (-0.1720650E+00) number of electron 560.0000082 magnetization augmentation part 35.1363174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2426 1.2426 free energy = -0.675410797977E+03 energy without entropy= -0.675410797977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) : 0.4177857E-01 (-0.1867705E-01) number of electron 560.0000082 magnetization augmentation part 35.0517673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 1.2329 1.7087 free energy = -0.675369019407E+03 energy without entropy= -0.675369019407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.5992694E-02 (-0.3414650E-02) number of electron 560.0000082 magnetization augmentation part 35.1370601 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5212 2.4698 1.0381 1.0556 free energy = -0.675363026714E+03 energy without entropy= -0.675363026714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9472 total energy-change (2. order) : 0.3830993E-03 (-0.5381062E-03) number of electron 560.0000082 magnetization augmentation part 35.1407364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3785 2.0041 1.0659 1.0659 1.3779 free energy = -0.675362643614E+03 energy without entropy= -0.675362643614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) : 0.1903648E-03 (-0.1696328E-03) number of electron 560.0000082 magnetization augmentation part 35.1371090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4363 2.2960 1.4710 1.4710 0.9718 0.9718 free energy = -0.675362453250E+03 energy without entropy= -0.675362453250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) : 0.5987862E-04 (-0.3086433E-04) number of electron 560.0000082 magnetization augmentation part 35.1368806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 2.1365 1.7632 1.4161 0.8789 1.0214 1.0214 free energy = -0.675362393371E+03 energy without entropy= -0.675362393371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7936 total energy-change (2. order) : 0.1595823E-04 (-0.3965001E-05) number of electron 560.0000082 magnetization augmentation part 35.1381041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4033 2.2897 1.7947 1.7947 1.0589 1.0589 0.9133 0.9133 free energy = -0.675362377413E+03 energy without entropy= -0.675362377413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6720 total energy-change (2. order) : 0.1199799E-04 (-0.1232794E-05) number of electron 560.0000082 magnetization augmentation part 35.1383637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 2.5879 2.0500 1.6465 1.3428 1.0227 1.0227 0.9335 0.9335 free energy = -0.675362365415E+03 energy without entropy= -0.675362365415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6080 total energy-change (2. order) : 0.6292852E-05 (-0.8777348E-06) number of electron 560.0000082 magnetization augmentation part 35.1383637 magnetization free energy = -0.675362359122E+03 energy without entropy= -0.675362359122E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8853 2 -34.8853 3 -34.5922 4 -34.5922 5 -34.5235 6 -34.5235 7 -34.5235 8 -34.5235 9 -38.6452 10 -38.6628 11 -38.3037 12 -38.3037 13 -38.2000 14 -38.2000 15 -38.2000 16 -38.2000 17 -94.6557 18 -94.6557 19 -94.6557 20 -94.6557 21 -94.4344 22 -94.4344 23 -94.4344 24 -94.4344 25 -93.6694 26 -93.6694 27 -93.4361 28 -93.4361 29 -93.0473 30 -93.0473 31 -93.0473 32 -93.0473 33 -74.0540 34 -74.0540 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0.246441 24.75782 5.02211 6.22300 0.251502 0.029779 0.246441 13.25209 5.02211 3.24201 -0.251502 0.029779 -0.246441 11.86089 -0.00000 7.87258 0.249998 0.000000 0.122374 6.76262 -0.00000 1.52442 -0.249998 0.000000 -0.122374 1.55975 -0.00000 2.22410 0.166670 0.000000 -0.022875 17.06377 -0.00000 7.17290 -0.166670 0.000000 0.022875 0.11527 -0.00000 2.85262 -0.023601 0.000000 0.174109 18.50824 -0.00000 6.54438 0.023601 0.000000 -0.174109 10.54387 -0.00000 7.08793 0.074755 0.000000 0.318823 8.07964 -0.00000 2.30907 -0.074755 0.000000 -0.318823 9.04226 -0.00000 7.59923 0.041035 0.000000 -0.179714 9.58126 -0.00000 1.79777 -0.041035 0.000000 0.179714 4.26667 2.42670 6.79052 0.007557 0.011430 0.026811 14.35685 2.42670 2.60648 -0.007557 0.011430 -0.026811 24.05005 5.58929 2.64048 -0.007557 -0.011430 -0.026811 13.95987 5.58929 6.82453 0.007557 -0.011430 0.026811 3.02942 1.99928 5.89618 0.166057 0.103355 -0.006872 15.59409 1.99928 3.50083 -0.166057 0.103355 0.006872 25.28729 6.01671 3.53483 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2.01946 6.33531 -0.056321 -0.038528 -0.056407 24.69027 5.99653 6.36932 -0.056321 0.038528 -0.056407 13.31965 5.99653 3.09569 0.056321 0.038528 0.056407 22.11918 3.26175 2.80644 -0.022711 -0.047591 -0.003812 15.89074 3.26175 6.65857 0.022711 -0.047591 0.003812 6.19754 4.75424 6.62457 0.022711 0.047591 0.003812 12.42598 4.75424 2.77243 -0.022711 0.047591 -0.003812 12.80150 -0.00000 7.56130 0.096275 0.000000 -0.219446 5.82202 -0.00000 1.83570 -0.096275 0.000000 0.219446 11.90247 -0.00000 8.85451 -0.130434 0.000000 0.072611 6.72104 -0.00000 0.54249 0.130434 0.000000 -0.072611 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.0458502842 eV energy without entropy= -688.0458502842 energy(sigma->0) = -688.04585028 d Force = 0.2742065E+00[-0.587E-02, 0.554E+00] d Energy = 0.3129709E+00-0.388E-01 d Force =-0.1357703E+02[-0.145E+02,-0.127E+02] d Ewald =-0.8346164E+02 0.699E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1072569E+00 (-0.3693627E+01) number of electron 560.0000085 magnetization augmentation part 35.0852240 magnetization free energy = -0.675469622267E+03 energy without entropy= -0.675469622267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) :-0.2437524E-01 (-0.1066291E+00) number of electron 560.0000085 magnetization augmentation part 35.2227259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 1.3384 free energy = -0.675493997507E+03 energy without entropy= -0.675493997507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1636766E-01 (-0.6658215E-02) number of electron 560.0000085 magnetization augmentation part 35.2809325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5015 1.0046 1.9985 free energy = -0.675477629852E+03 energy without entropy= -0.675477629852E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1621168E-02 (-0.1460970E-02) number of electron 560.0000085 magnetization augmentation part 35.2445842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 2.2448 1.1095 1.1095 free energy = -0.675476008684E+03 energy without entropy= -0.675476008684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10304 total energy-change (2. order) : 0.1027759E-03 (-0.2294055E-03) number of electron 560.0000085 magnetization augmentation part 35.2361704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4372 2.4131 0.9704 1.1826 1.1826 free energy = -0.675475905908E+03 energy without entropy= -0.675475905908E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9088 total energy-change (2. order) :-0.3595487E-06 (-0.3829007E-04) number of electron 560.0000085 magnetization augmentation part 35.2343719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 1.9293 1.9293 1.0082 1.0082 0.9759 free energy = -0.675475906268E+03 energy without entropy= -0.675475906268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.8572482E-05 (-0.7916728E-05) number of electron 560.0000085 magnetization augmentation part 35.2343719 magnetization free energy = -0.675475897695E+03 energy without entropy= -0.675475897695E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8984 2 -34.8984 3 -34.5842 4 -34.5842 5 -34.5002 6 -34.5002 7 -34.5002 8 -34.5002 9 -38.7075 10 -38.6674 11 -38.3298 12 -38.3298 13 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---------------------------------------- Number of pair interactions contributing to vdW energy: 3090401 Edisp (eV): -12.74972 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1196.72489 1196.72489 1196.72489 Ewald -5354.77892 -7886.02145 -8163.40202 0.00000 0.00000 194.10932 Hartree 5643.68677 4002.66260 4157.97407 0.00005 -0.00015 149.92285 E(xc) -2514.14725 -2518.61348 -2520.66748 0.00024 0.00001 0.64290 Local -8523.47515 -4577.73650 -4531.44412 0.00182 0.00020 -341.69978 n-local -692.91785 -702.99635 -706.41552 0.01394 -0.00720 -0.15227 augment 151.62348 165.62449 168.79834 -0.00134 -0.00017 0.58236 Kinetic 10115.46514 10346.02918 10416.97252 0.04626 -0.00147 -4.02586 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.12271 -13.47287 -14.01157 -0.00000 0.00000 -0.05455 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2256129911 eV energy without entropy= -688.2256129911 energy(sigma->0) = -688.22561299 d Force = 0.1973580E+00[ 0.644E-01, 0.330E+00] d Energy = 0.1797627E+00 0.176E-01 d Force =-0.1674327E+02[-0.175E+02,-0.159E+02] d Ewald = 0.1902957E+02-0.358E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.179763 1 .order -0.180079 -0.331189 -0.028969 (g-gl).g = 0.421E+00 g.g = 0.442E+00 gl.gl = 0.122E+01 g(Force) = 0.439E+00 g(Stress)= 0.288E-02 ortho = 0.616E-02 gamma = 0.34442 trial = 0.74518 opt step = 0.81661 (harmonic = 0.81661) maximal distance =0.02942658 next E = -688.227317 (d E = -0.18147) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7680 total energy-change (2. order) : 0.5167003E-02 (-0.3388781E-01) number of electron 560.0000084 magnetization augmentation part 35.2276941 magnetization free energy = -0.675470739265E+03 energy without entropy= -0.675470739265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) :-0.2317162E-03 (-0.1000791E-02) number of electron 560.0000084 magnetization augmentation part 35.2410852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2969 1.2969 free energy = -0.675470970981E+03 energy without entropy= -0.675470970981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1740079E-03 (-0.6613669E-04) number of electron 560.0000084 magnetization augmentation part 35.2469233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5295 1.0321 2.0269 free energy = -0.675470796973E+03 energy without entropy= -0.675470796973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1976264E-04 (-0.1499491E-04) number of electron 560.0000084 magnetization augmentation part 35.2434548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5260 2.3760 1.1010 1.1010 free energy = -0.675470777211E+03 energy without entropy= -0.675470777211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.2772314E-05 (-0.2646970E-05) number of electron 560.0000084 magnetization augmentation part 35.2434548 magnetization free energy = -0.675470779983E+03 energy without entropy= -0.675470779983E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9040 2 -34.9040 3 -34.5854 4 -34.5854 5 -34.5002 6 -34.5002 7 -34.5002 8 -34.5002 9 -38.7157 10 -38.6666 11 -38.3357 12 -38.3357 13 -38.1246 14 -38.1246 15 -38.1246 16 -38.1246 17 -94.5895 18 -94.5895 19 -94.5895 20 -94.5895 21 -94.3494 22 -94.3494 23 -94.3494 24 -94.3494 25 -93.6898 26 -93.6898 27 -93.3909 28 -93.3909 29 -93.0631 30 -93.0631 31 -93.0631 32 -93.0631 33 -73.9576 34 -73.9576 35 -73.9576 36 -73.9576 37 -74.0792 38 -74.0792 39 -74.0792 40 -74.0792 41 -74.1380 42 -74.1380 43 -74.1380 44 -74.1380 45 -74.3187 46 -74.3186 47 -74.3187 48 -74.3186 49 -74.0817 50 -74.0817 51 -74.0817 52 -74.0817 53 -74.0870 54 -74.0870 55 -74.0870 56 -74.0870 57 -74.2760 58 -74.2759 59 -74.2760 60 -74.2759 61 -73.7886 62 -73.7886 63 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0.128349 12.39517 4.75693 2.76721 -0.260997 -0.007441 -0.128349 12.78432 -0.00000 7.54237 0.098077 0.000000 -0.224867 5.80556 -0.00000 1.83686 -0.098077 0.000000 0.224867 11.88397 -0.00000 8.83580 -0.139458 0.000000 0.133250 6.70591 -0.00000 0.54343 0.139458 0.000000 -0.133250 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2267385217 eV energy without entropy= -688.2267385217 energy(sigma->0) = -688.22673852 d Force = 0.4863124E-02[ 0.354E-02, 0.619E-02] d Energy = 0.1125531E-02 0.374E-02 d Force =-0.1687982E+01[-0.170E+01,-0.168E+01] d Ewald = 0.1746419E+01-0.343E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.9971894E-01 (-0.7445924E+00) number of electron 560.0000068 magnetization augmentation part 35.2219389 magnetization free energy = -0.675570496151E+03 energy without entropy= -0.675570496151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1282543E-01 (-0.1743753E-01) number of electron 560.0000068 magnetization augmentation part 35.2363717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9140 0.9140 free energy = -0.675583321582E+03 energy without entropy= -0.675583321582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.1588491E-02 (-0.3872645E-03) number of electron 560.0000068 magnetization augmentation part 35.2391708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3832 0.9922 1.7741 free energy = -0.675581733091E+03 energy without entropy= -0.675581733091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.3630742E-03 (-0.3275854E-03) number of electron 560.0000068 magnetization augmentation part 35.2383863 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3459 2.0845 0.9766 0.9766 free energy = -0.675581370017E+03 energy without entropy= -0.675581370017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.1924970E-04 (-0.5304224E-04) number of electron 560.0000068 magnetization augmentation part 35.2380477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3419 2.3532 0.8856 1.0645 1.0645 free energy = -0.675581350768E+03 energy without entropy= -0.675581350768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.4287067E-05 (-0.1236071E-04) number of electron 560.0000068 magnetization augmentation part 35.2377588 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3628 2.4809 1.1287 1.1287 1.0379 1.0379 free energy = -0.675581355055E+03 energy without entropy= -0.675581355055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6016 total energy-change (2. order) : 0.2849752E-05 (-0.8057048E-06) number of electron 560.0000068 magnetization augmentation part 35.2377588 magnetization free energy = -0.675581352205E+03 energy without entropy= -0.675581352205E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8949 2 -34.8949 3 -34.5846 4 -34.5846 5 -34.4878 6 -34.4879 7 -34.4878 8 -34.4879 9 -38.6972 10 -38.7024 11 -38.3428 12 -38.3428 13 -38.1469 14 -38.1469 15 -38.1469 16 -38.1469 17 -94.5910 18 -94.5910 19 -94.5910 20 -94.5910 21 -94.3536 22 -94.3536 23 -94.3536 24 -94.3536 25 -93.6860 26 -93.6860 27 -93.3916 28 -93.3916 29 -93.0543 30 -93.0543 31 -93.0543 32 -93.0543 33 -73.9510 34 -73.9510 35 -73.9510 36 -73.9510 37 -74.0941 38 -74.0942 39 -74.0941 40 -74.0942 41 -74.1549 42 -74.1549 43 -74.1549 44 -74.1549 45 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6.77457 0.513574 -0.000000 -0.190817 9.02065 -0.00000 2.60019 -0.513574 -0.000000 0.190817 3.59731 2.76429 6.09495 0.204522 0.180758 0.180744 14.99022 2.76429 3.27980 -0.204522 0.180758 -0.180744 24.66150 5.25158 3.32006 -0.204522 -0.180758 -0.180744 13.26859 5.25158 6.13521 0.204522 -0.180758 0.180744 19.71566 5.69800 1.44453 0.207848 0.127703 0.047664 18.21442 5.69800 8.01074 -0.207848 0.127703 -0.047664 8.54315 2.31787 7.97048 -0.207848 -0.127703 -0.047664 10.04439 2.31787 1.40427 0.207848 -0.127703 0.047664 19.25792 2.19376 6.13456 0.043187 0.147390 0.005159 18.67217 2.19376 3.32071 -0.043187 0.147390 -0.005159 9.00090 5.82212 3.28045 -0.043187 -0.147390 -0.005159 9.58664 5.82212 6.09430 0.043187 -0.147390 0.005159 3.54542 2.99533 3.18654 0.068958 -0.161563 -0.025052 15.04212 2.99533 6.18822 -0.068958 -0.161563 0.025052 24.71339 5.02054 6.22847 -0.068958 0.161563 0.025052 13.21670 5.02054 3.22679 0.068958 0.161563 -0.025052 11.84575 -0.00000 7.85096 0.251765 -0.000000 0.066674 6.74179 -0.00000 1.52379 -0.251765 -0.000000 -0.066674 1.57103 -0.00000 2.23239 0.177806 -0.000000 -0.043711 17.01650 -0.00000 7.14236 -0.177806 -0.000000 0.043711 0.13093 -0.00000 2.86061 -0.060356 -0.000000 0.215169 18.45660 -0.00000 6.51415 0.060356 -0.000000 -0.215169 10.54493 -0.00000 7.09859 -0.303483 -0.000000 0.202979 8.04261 -0.00000 2.27616 0.303483 -0.000000 -0.202979 9.01767 -0.00000 7.57053 -0.184092 -0.000000 0.236096 9.56986 -0.00000 1.80422 0.184092 -0.000000 -0.236096 4.26899 2.43219 6.77465 -0.219330 0.013443 -0.147959 14.31855 2.43219 2.60011 0.219330 0.013443 0.147959 23.98982 5.58369 2.64036 0.219330 -0.013443 0.147959 13.94027 5.58369 6.81490 -0.219330 -0.013443 -0.147959 3.02764 1.99800 5.86707 -0.009519 -0.186820 -0.022104 15.55990 1.99800 3.50768 0.009519 -0.186820 0.022104 25.23118 6.01788 3.54794 0.009519 0.186820 0.022104 12.69891 6.01788 5.90733 -0.009519 0.186820 -0.022104 20.69138 5.88706 1.41354 -0.008719 -0.123163 -0.017803 17.23870 5.88706 8.04172 0.008719 -0.123163 0.017803 7.56743 2.12881 8.00147 0.008719 0.123163 0.017803 11.02011 2.12881 1.37329 -0.008719 0.123163 -0.017803 19.32401 6.40397 1.99035 -0.104015 -0.141164 0.374958 18.60608 6.40397 7.46492 0.104015 -0.141164 -0.374958 8.93480 1.61191 7.42466 0.104015 0.141164 -0.374958 9.65273 1.61191 1.95009 -0.104015 0.141164 0.374958 20.11802 1.72061 6.12665 -0.026906 -0.055590 0.030841 17.81207 1.72061 3.32862 0.026906 -0.055590 -0.030841 8.14079 6.29527 3.28836 0.026906 0.055590 -0.030841 10.44675 6.29527 6.08639 -0.026906 0.055590 0.030841 18.63103 1.60491 6.59640 0.047212 0.196489 0.261177 19.29906 1.60491 2.85887 -0.047212 0.196489 -0.261177 9.62778 6.41096 2.81861 -0.047212 -0.196489 -0.261177 8.95975 6.41096 6.55614 0.047212 -0.196489 0.261177 3.62096 2.01630 3.05566 0.002317 0.103966 0.045140 14.96658 2.01630 6.31910 -0.002317 0.103966 -0.045140 24.63786 5.99957 6.35935 -0.002317 -0.103966 -0.045140 13.29223 5.99957 3.09591 0.002317 -0.103966 0.045140 22.06025 3.25472 2.80499 -0.217846 -0.018928 -0.109870 15.86984 3.25472 6.65027 0.217846 -0.018928 0.109870 6.19856 4.76115 6.61002 0.217846 0.018928 0.109870 12.38897 4.76115 2.76474 -0.217846 0.018928 -0.109870 12.78546 -0.00000 7.53566 0.093494 -0.000000 -0.200042 5.80208 -0.00000 1.83909 -0.093494 -0.000000 0.200042 11.88246 -0.00000 8.83202 -0.114946 -0.000000 0.117959 6.70507 -0.00000 0.54273 0.114946 -0.000000 -0.117959 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3439105844 eV energy without entropy= -688.3439105844 energy(sigma->0) = -688.34391058 d Force = 0.1165560E+00[ 0.107E+00, 0.126E+00] d Energy = 0.1171721E+00-0.616E-03 d Force = 0.1823653E+02[ 0.182E+02, 0.182E+02] d Ewald = 0.2156301E+02-0.333E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.117172 1 .order -0.117194 -0.126441 -0.107948 (g-gl).g = 0.897E+00 g.g = 0.891E+00 gl.gl = 0.442E+00 g(Force) = 0.779E+00 g(Stress)= 0.112E+00 ortho =-0.346E-02 gamma = 2.02817 trial = 0.14310 opt step = 0.57239 (harmonic = 0.97838) maximal distance =0.04922927 next E = -688.658987 (d E = -0.43225) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1244542E+00 (-0.6708914E+01) number of electron 560.0000023 magnetization augmentation part 35.1777951 magnetization free energy = -0.675705809254E+03 energy without entropy= -0.675705809254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1161636E+00 (-0.1596753E+00) number of electron 560.0000023 magnetization augmentation part 35.2243274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8994 0.8994 free energy = -0.675821972872E+03 energy without entropy= -0.675821972872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.1431699E-01 (-0.3473248E-02) number of electron 560.0000023 magnetization augmentation part 35.2275152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 1.0039 1.7731 free energy = -0.675807655879E+03 energy without entropy= -0.675807655879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.3486195E-02 (-0.3093497E-02) number of electron 560.0000023 magnetization augmentation part 35.2221483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 2.0560 0.9902 0.9902 free energy = -0.675804169684E+03 energy without entropy= -0.675804169684E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.2384980E-03 (-0.5182355E-03) number of electron 560.0000023 magnetization augmentation part 35.2219068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3471 2.3556 0.9019 1.0655 1.0655 free energy = -0.675803931186E+03 energy without entropy= -0.675803931186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.2589187E-04 (-0.1197905E-03) number of electron 560.0000023 magnetization augmentation part 35.2210320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 2.4857 1.3549 1.0068 1.0358 1.0358 free energy = -0.675803957078E+03 energy without entropy= -0.675803957078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.3922897E-04 (-0.9553221E-05) number of electron 560.0000023 magnetization augmentation part 35.2205416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4382 2.7425 1.9012 1.0262 1.0262 1.0860 0.8473 free energy = -0.675803917849E+03 energy without entropy= -0.675803917849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.8125004E-05 (-0.4872894E-05) number of electron 560.0000023 magnetization augmentation part 35.2205416 magnetization free energy = -0.675803909724E+03 energy without entropy= -0.675803909724E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8637 2 -34.8637 3 -34.5818 4 -34.5818 5 -34.4490 6 -34.4490 7 -34.4490 8 -34.4490 9 -38.6398 10 -38.8156 11 -38.3619 12 -38.3619 13 -38.2195 14 -38.2195 15 -38.2195 16 -38.2195 17 -94.5960 18 -94.5960 19 -94.5960 20 -94.5960 21 -94.3695 22 -94.3695 23 -94.3695 24 -94.3695 25 -93.6740 26 -93.6740 27 -93.3958 28 -93.3958 29 -93.0261 30 -93.0261 31 -93.0261 32 -93.0261 33 -73.9331 34 -73.9331 35 -73.9331 36 -73.9331 37 -74.1389 38 -74.1389 39 -74.1389 40 -74.1389 41 -74.2060 42 -74.2060 43 -74.2060 44 -74.2060 45 -74.2534 46 -74.2534 47 -74.2534 48 -74.2534 49 -74.1444 50 -74.1444 51 -74.1444 52 -74.1444 53 -74.1743 54 -74.1743 55 -74.1743 56 -74.1743 57 -74.2358 58 -74.2358 59 -74.2358 60 -74.2358 61 -73.7471 62 -73.7471 63 -73.7471 64 -73.7471 65 -76.1498 66 -76.1498 67 -75.3798 68 -75.3798 69 -74.7882 70 -74.7882 71 -74.7882 72 -74.7882 73 -74.2973 74 -74.2973 75 -74.2973 76 -74.2973 77 -74.8031 78 -74.8031 79 -74.8031 80 -74.8031 81 -74.7199 82 -74.7199 83 -74.7199 84 -74.7199 85 -75.2177 86 -75.2177 87 -39.3188 88 -39.3188 89 -40.1576 90 -40.1576 91 -37.8648 92 -37.8648 93 -39.6561 94 -39.6561 95 -37.8481 96 -37.8481 97 -37.8481 98 -37.8481 99 -38.4113 100 -38.4114 101 -38.4113 102 -38.4114 103 -37.6376 104 -37.6378 105 -37.6376 106 -37.6378 107 -38.2658 108 -38.2658 109 -38.2658 110 -38.2658 111 -38.4781 112 -38.4783 113 -38.4781 114 -38.4783 115 -38.7838 116 -38.7838 117 -38.7838 118 -38.7838 119 -38.2197 120 -38.2198 121 -38.2197 122 -38.2198 123 -37.9891 124 -37.9890 125 -37.9891 126 -37.9890 127 -38.5804 128 -38.5804 129 -38.7032 130 -38.7032 E-fermi : 0.1394 XC(G=0): -8.8156 alpha+bet : -8.1839 Fermi energy: 0.1393889249 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6005 2.00000 2 -27.6005 2.00000 3 -27.3375 2.00000 4 -27.3374 2.00000 5 -27.2016 2.00000 6 -27.2015 2.00000 7 -27.1929 2.00000 8 -27.1929 2.00000 9 -23.2841 2.00000 10 -23.2723 2.00000 11 -23.2144 2.00000 12 -23.2110 2.00000 13 -23.0308 2.00000 14 -23.0221 2.00000 15 -22.9682 2.00000 16 -22.9613 2.00000 17 -20.9233 2.00000 18 -20.9094 2.00000 19 -20.2930 2.00000 20 -20.2762 2.00000 21 -19.6603 2.00000 22 -19.6536 2.00000 23 -19.6415 2.00000 24 -19.5819 2.00000 25 -19.5803 2.00000 26 -19.5246 2.00000 27 -19.5221 2.00000 28 -19.5210 2.00000 29 -19.4058 2.00000 30 -19.4054 2.00000 31 -19.3651 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2.00000 132 -6.3908 2.00000 133 -6.3724 2.00000 134 -6.3709 2.00000 135 -6.3419 2.00000 136 -6.1756 2.00000 137 -6.1234 2.00000 138 -6.1032 2.00000 139 -6.0007 2.00000 140 -5.9777 2.00000 141 -5.9481 2.00000 142 -5.9178 2.00000 143 -5.8670 2.00000 144 -5.8630 2.00000 145 -5.7338 2.00000 146 -5.7133 2.00000 147 -5.6056 2.00000 148 -5.5721 2.00000 149 -5.5544 2.00000 150 -5.5058 2.00000 151 -5.4652 2.00000 152 -5.4414 2.00000 153 -5.0131 2.00000 154 -4.9900 2.00000 155 -4.7214 2.00000 156 -4.6479 2.00000 157 -4.5702 2.00000 158 -4.4151 2.00000 159 -4.3862 2.00000 160 -4.3664 2.00000 161 -4.3649 2.00000 162 -4.1627 2.00000 163 -4.1272 2.00000 164 -4.1102 2.00000 165 -3.9893 2.00000 166 -3.9158 2.00000 167 -3.8453 2.00000 168 -3.7826 2.00000 169 -3.7602 2.00000 170 -3.5247 2.00000 171 -3.5017 2.00000 172 -3.4880 2.00000 173 -3.3562 2.00000 174 -3.3482 2.00000 175 -3.3057 2.00000 176 -3.2413 2.00000 177 -3.2384 2.00000 178 -3.2016 2.00000 179 -3.1555 2.00000 180 -3.1281 2.00000 181 -3.0582 2.00000 182 -3.0571 2.00000 183 -3.0397 2.00000 184 -3.0290 2.00000 185 -2.9739 2.00000 186 -2.9354 2.00000 187 -2.9318 2.00000 188 -2.9293 2.00000 189 -2.9133 2.00000 190 -2.8134 2.00000 191 -2.7856 2.00000 192 -2.7699 2.00000 193 -2.7683 2.00000 194 -2.7564 2.00000 195 -2.6692 2.00000 196 -2.6491 2.00000 197 -2.6234 2.00000 198 -2.6132 2.00000 199 -2.5893 2.00000 200 -2.5140 2.00000 201 -2.5051 2.00000 202 -2.4289 2.00000 203 -2.4274 2.00000 204 -2.3784 2.00000 205 -2.3112 2.00000 206 -2.3012 2.00000 207 -2.2898 2.00000 208 -2.2746 2.00000 209 -2.2341 2.00000 210 -2.1898 2.00000 211 -2.1748 2.00000 212 -2.1638 2.00000 213 -2.1185 2.00000 214 -2.1107 2.00000 215 -2.0744 2.00000 216 -2.0366 2.00000 217 -2.0269 2.00000 218 -1.9559 2.00000 219 -1.9487 2.00000 220 -1.8880 2.00000 221 -1.8754 2.00000 222 -1.8524 2.00000 223 -1.8347 2.00000 224 -1.7071 2.00000 225 -1.6281 2.00000 226 -1.6129 2.00000 227 -1.5445 2.00000 228 -1.5053 2.00000 229 -1.4775 2.00000 230 -1.4742 2.00000 231 -1.4328 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Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1199.47352 1199.47352 1199.47352 Ewald -5353.61421 -7973.63261 -8164.82549 -0.00000 0.00000 203.89877 Hartree 5643.65892 3944.75653 4140.92919 0.00000 0.00008 174.36767 E(xc) -2513.45568 -2518.40488 -2520.08501 0.00024 0.00001 0.60378 Local -8525.11515 -4443.07597 -4510.29800 0.00198 -0.00005 -382.31932 n-local -694.52597 -702.07321 -705.56739 0.01366 -0.00702 -0.84170 augment 151.27552 166.04565 168.53750 -0.00206 -0.00006 0.98238 Kinetic 10110.12482 10351.03977 10410.94124 0.04556 -0.00145 2.71433 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.03999 -13.26180 -13.96828 -0.00000 0.00000 -0.05476 ------------------------------------------------------------------------------------- Total 4.78177 10.86700 5.13726 0.00000 0.00000 -0.64886 in kB 5.32188 12.09444 5.71752 0.00000 0.00000 -0.72215 external pressure = 7.71 kB Pullay stress = 0.00 kB VOLUME 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14.95962 2.01868 6.30800 0.032984 0.075631 -0.008467 24.62514 6.00949 6.35236 0.032984 -0.075631 -0.008467 13.28641 6.00949 3.09769 -0.032984 -0.075631 0.008467 22.03589 3.25433 2.80170 -0.085894 -0.096559 -0.053935 15.87566 3.25433 6.64835 0.085894 -0.096559 0.053935 6.21014 4.77384 6.60399 0.085894 0.096559 0.053935 12.37037 4.77384 2.75734 -0.085894 0.096559 -0.053935 12.78886 -0.00000 7.51555 0.078719 0.000000 -0.126128 5.79165 -0.00000 1.84578 -0.078719 0.000000 0.126128 11.87795 -0.00000 8.82069 -0.040085 0.000000 0.072859 6.70256 -0.00000 0.54064 0.040085 0.000000 -0.072859 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5838960968 eV energy without entropy= -688.5838960968 energy(sigma->0) = -688.58389610 d Force = 0.2381514E+00[ 0.155E+00, 0.322E+00] d Energy = 0.2399855E+00-0.183E-02 d Force = 0.5455959E+02[ 0.545E+02, 0.546E+02] d Ewald = 0.6455932E+02-0.100E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.4708958E+00 (-0.2686067E+02) number of electron 560.0000013 magnetization augmentation part 35.1035346 magnetization free energy = -0.675333022093E+03 energy without entropy= -0.675333022093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.4775434E+00 (-0.6648427E+00) number of electron 560.0000013 magnetization augmentation part 35.2053829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8778 0.8778 free energy = -0.675810565483E+03 energy without entropy= -0.675810565483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.5750809E-01 (-0.1402255E-01) number of electron 560.0000013 magnetization augmentation part 35.1967520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 1.0322 1.7200 free energy = -0.675753057394E+03 energy without entropy= -0.675753057394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1510846E-01 (-0.1263350E-01) number of electron 560.0000013 magnetization augmentation part 35.1760945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3496 1.9984 1.0252 1.0252 free energy = -0.675737948931E+03 energy without entropy= -0.675737948931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.1012763E-02 (-0.2239145E-02) number of electron 560.0000013 magnetization augmentation part 35.1779484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 2.3512 1.0651 1.0651 0.9272 free energy = -0.675736936167E+03 energy without entropy= -0.675736936167E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.1447736E-03 (-0.4786503E-03) number of electron 560.0000013 magnetization augmentation part 35.1757893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4012 2.4883 1.4598 0.9860 1.0360 1.0360 free energy = -0.675737080941E+03 energy without entropy= -0.675737080941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 10368 total energy-change (2. order) : 0.1680772E-03 (-0.4308287E-04) number of electron 560.0000013 magnetization augmentation part 35.1742480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4439 2.7373 1.9669 1.0255 1.0255 0.8441 1.0642 free energy = -0.675736912864E+03 energy without entropy= -0.675736912864E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.3216747E-04 (-0.1944746E-04) number of electron 560.0000013 magnetization augmentation part 35.1739392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4282 2.7346 1.7994 1.3953 1.0623 1.0623 1.0229 0.9206 free energy = -0.675736880696E+03 energy without entropy= -0.675736880696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1303487E-04 (-0.7540233E-05) number of electron 560.0000013 magnetization augmentation part 35.1741065 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3895 2.5911 2.1005 1.4605 1.0169 1.0169 1.1641 0.8829 0.8829 free energy = -0.675736867661E+03 energy without entropy= -0.675736867661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) : 0.5818096E-05 (-0.9306813E-06) number of electron 560.0000013 magnetization augmentation part 35.1741065 magnetization free energy = -0.675736861843E+03 energy without entropy= -0.675736861843E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8021 2 -34.8021 3 -34.5761 4 -34.5761 5 -34.3713 6 -34.3713 7 -34.3713 8 -34.3713 9 -38.5272 10 -39.0412 11 -38.4005 12 -38.4005 13 -38.3718 14 -38.3718 15 -38.3718 16 -38.3718 17 -94.6082 18 -94.6082 19 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-0.235855 0.290305 -0.125592 8.94422 6.32931 6.59709 0.235855 0.290305 0.125592 3.62076 2.02344 3.04864 -0.103286 0.039264 -0.056556 14.94569 2.02344 6.28583 0.103286 0.039264 0.056556 24.59970 6.02933 6.33841 0.103286 -0.039264 0.056556 13.27476 6.02933 3.10122 -0.103286 -0.039264 -0.056556 21.98719 3.25352 2.79516 0.180427 -0.244898 0.057039 15.88727 3.25352 6.64448 -0.180427 -0.244898 -0.057039 6.23327 4.79925 6.59190 -0.180427 0.244898 -0.057039 12.33318 4.79925 2.74258 0.180427 0.244898 0.057039 12.79563 -0.00000 7.47541 0.047511 -0.000000 0.017613 5.77082 -0.00000 1.85907 -0.047511 -0.000000 -0.017613 11.86893 -0.00000 8.79798 0.115357 -0.000000 -0.017245 6.69752 -0.00000 0.53650 -0.115357 -0.000000 0.017245 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5434449425 eV energy without entropy= -688.5434449425 energy(sigma->0) = -688.54344494 d Force =-0.4667480E-01[-0.402E+00, 0.309E+00] d Energy =-0.4045115E-01-0.622E-02 d Force = 0.1082269E+03[ 0.108E+03, 0.109E+03] d Ewald = 0.1282820E+03-0.201E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1636858E-02 (-0.8463772E+01) number of electron 560.0000001 magnetization augmentation part 35.2719338 magnetization free energy = -0.675735230803E+03 energy without entropy= -0.675735230803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1489627E+00 (-0.1990051E+00) number of electron 560.0000002 magnetization augmentation part 35.2262575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9546 0.9546 free energy = -0.675884193471E+03 energy without entropy= -0.675884193471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.1927611E-01 (-0.4762158E-02) number of electron 560.0000002 magnetization augmentation part 35.2006832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3145 1.0040 1.6250 free energy = -0.675864917363E+03 energy without entropy= -0.675864917363E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.4067210E-02 (-0.3195918E-02) number of electron 560.0000002 magnetization augmentation part 35.1981537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3511 2.0472 1.0030 1.0030 free energy = -0.675860850153E+03 energy without entropy= -0.675860850153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.2097629E-03 (-0.5075491E-03) number of electron 560.0000002 magnetization augmentation part 35.2002096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 2.2966 1.0811 1.0811 0.8439 free energy = -0.675860640390E+03 energy without entropy= -0.675860640390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.2165789E-04 (-0.1073548E-03) number of electron 560.0000002 magnetization augmentation part 35.2013848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3284 2.4277 0.9778 0.9778 1.1293 1.1293 free energy = -0.675860662048E+03 energy without entropy= -0.675860662048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.5316974E-04 (-0.8762680E-05) number of electron 560.0000002 magnetization augmentation part 35.2023453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4053 2.6173 1.6786 1.2702 0.8640 1.0007 1.0007 free energy = -0.675860608878E+03 energy without entropy= -0.675860608878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) : 0.1967073E-04 (-0.5355138E-05) number of electron 560.0000002 magnetization augmentation part 35.2025822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4039 2.6163 1.7199 1.4180 1.0835 1.0835 0.9528 0.9528 free energy = -0.675860589208E+03 energy without entropy= -0.675860589208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7392 total energy-change (2. order) : 0.2921472E-05 (-0.2254830E-05) number of electron 560.0000002 magnetization augmentation part 35.2025822 magnetization free energy = -0.675860586286E+03 energy without entropy= -0.675860586286E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8348 2 -34.8348 3 -34.5799 4 -34.5799 5 -34.4141 6 -34.4141 7 -34.4141 8 -34.4141 9 -38.5869 10 -38.9197 11 -38.3787 12 -38.3787 13 -38.2871 14 -38.2871 15 -38.2871 16 -38.2871 17 -94.6008 18 -94.6008 19 -94.6008 20 -94.6008 21 -94.3870 22 -94.3870 23 -94.3870 24 -94.3870 25 -93.6639 26 -93.6639 27 -93.4021 28 -93.4021 29 -92.9991 30 -92.9991 31 -92.9991 32 -92.9991 33 -73.9189 34 -73.9189 35 -73.9189 36 -73.9189 37 -74.1782 38 -74.1782 39 -74.1782 40 -74.1782 41 -74.2507 42 -74.2507 43 -74.2507 44 -74.2507 45 -74.2104 46 -74.2104 47 -74.2104 48 -74.2104 49 -74.1886 50 -74.1886 51 -74.1886 52 -74.1886 53 -74.2374 54 -74.2374 55 -74.2374 56 -74.2374 57 -74.2102 58 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0.164330 8.23073 6.65683 0.40007 0.260431 0.722906 0.164330 10.34360 6.65683 8.94946 -0.260431 0.722906 -0.164330 20.70881 2.92649 1.60635 -0.171667 -0.056138 0.528396 17.18645 2.92649 7.83913 0.171667 -0.056138 -0.528396 7.52599 5.11248 7.79116 0.171667 0.056138 -0.528396 11.04835 5.11248 1.55838 -0.171667 0.056138 0.528396 22.30784 5.40343 4.98558 0.137666 -0.057065 0.124208 15.58742 5.40343 4.45989 -0.137666 -0.057065 -0.124208 5.92696 2.63554 4.41192 -0.137666 0.057065 -0.124208 12.64737 2.63554 4.93761 0.137666 0.057065 0.124208 3.40011 2.65649 0.18290 -0.070114 -0.078817 0.058018 15.17423 2.65649 9.16663 0.070114 -0.078817 -0.058018 24.83469 5.38248 9.21460 0.070114 0.078817 -0.058018 13.06057 5.38248 0.23087 -0.070114 0.078817 0.058018 0.63666 -0.00000 2.03735 -0.320835 0.000000 0.104108 17.93767 -0.00000 7.31218 0.320835 0.000000 -0.104108 9.59206 -0.00000 6.76213 -0.211223 0.000000 0.494719 8.98227 -0.00000 2.58741 0.211223 0.000000 -0.494719 3.58687 2.77009 6.08533 0.070058 0.105528 -0.003988 14.98746 2.77009 3.26420 -0.070058 0.105528 0.003988 24.64792 5.26888 3.31218 -0.070058 -0.105528 0.003988 13.24734 5.26888 6.13330 0.070058 -0.105528 -0.003988 19.70808 5.71501 1.45546 -0.395190 0.204365 0.430145 18.18718 5.71501 7.99002 0.395190 0.204365 -0.430145 8.52672 2.32396 7.94204 0.395190 -0.204365 -0.430145 10.04762 2.32396 1.40749 -0.395190 -0.204365 0.430145 19.26082 2.21543 6.13686 -0.435035 0.479942 -0.050740 18.63444 2.21543 3.30862 0.435035 0.479942 0.050740 8.97398 5.82354 3.26064 0.435035 -0.479942 0.050740 9.60036 5.82354 6.08889 -0.435035 -0.479942 -0.050740 3.53513 3.00007 3.15648 0.020198 0.102302 0.126081 15.03921 3.00007 6.19305 -0.020198 0.102302 -0.126081 24.69967 5.03890 6.24102 -0.020198 -0.102302 -0.126081 13.19559 5.03890 3.20445 0.020198 -0.102302 0.126081 11.85602 -0.00000 7.82785 0.195601 0.000000 0.094016 6.71832 -0.00000 1.52169 -0.195601 0.000000 -0.094016 1.59444 -0.00000 2.24481 0.482593 0.000000 0.100781 16.97990 -0.00000 7.10472 -0.482593 0.000000 -0.100781 0.15157 -0.00000 2.88180 0.056066 0.000000 0.166366 18.42276 -0.00000 6.46773 -0.056066 0.000000 -0.166366 10.56019 -0.00000 7.12683 -0.334653 0.000000 0.062525 8.01414 -0.00000 2.22271 0.334653 0.000000 -0.062525 8.99222 -0.00000 7.54581 0.401430 0.000000 -0.471478 9.58212 -0.00000 1.80372 -0.401430 0.000000 0.471478 4.27482 2.44827 6.75387 -0.269480 -0.083694 -0.139085 14.29952 2.44827 2.59566 0.269480 -0.083694 0.139085 23.95998 5.59070 2.64363 0.269480 0.083694 0.139085 13.93528 5.59070 6.80184 -0.269480 0.083694 -0.139085 3.02954 1.99566 5.82903 0.186348 -0.003170 0.122467 15.54480 1.99566 3.52050 -0.186348 -0.003170 -0.122467 25.20526 6.04331 3.56848 -0.186348 0.003170 -0.122467 12.69000 6.04331 5.87700 0.186348 0.003170 0.122467 20.67920 5.90304 1.42893 0.165975 -0.029311 0.022909 17.21606 5.90304 8.01655 -0.165975 -0.029311 -0.022909 7.55560 2.13593 7.96858 -0.165975 0.029311 -0.022909 11.01874 2.13593 1.38096 0.165975 0.029311 0.022909 19.30577 6.37864 2.06411 0.175163 -0.270781 0.002334 18.58949 6.37864 7.38137 -0.175163 -0.270781 -0.002334 8.92902 1.66033 7.33339 -0.175163 0.270781 -0.002334 9.64531 1.66033 2.01614 0.175163 0.270781 0.002334 20.10166 1.72778 6.11396 0.276727 -0.333574 0.096073 17.79360 1.72778 3.33152 -0.276727 -0.333574 -0.096073 8.13314 6.31119 3.28355 -0.276727 0.333574 -0.096073 10.44120 6.31119 6.06598 0.276727 0.333574 0.096073 18.61050 1.67916 6.62972 0.129197 -0.141688 0.206824 19.28476 1.67916 2.81576 -0.129197 -0.141688 -0.206824 9.62430 6.35981 2.76779 -0.129197 0.141688 -0.206824 8.95003 6.35981 6.58175 0.129197 0.141688 0.206824 3.62083 2.02077 3.05126 -0.063403 0.055939 -0.021251 14.95350 2.02077 6.29827 0.063403 0.055939 0.021251 24.61396 6.01820 6.34624 0.063403 -0.055939 0.021251 13.28129 6.01820 3.09923 -0.063403 -0.055939 -0.021251 22.01451 3.25396 2.79884 0.031253 -0.162196 -0.004719 15.88075 3.25396 6.64664 -0.031253 -0.162196 0.004719 6.22029 4.78501 6.59867 -0.031253 0.162196 0.004719 12.35405 4.78501 2.75087 0.031253 0.162196 -0.004719 12.79182 -0.00000 7.49795 0.064093 0.000000 -0.061983 5.78251 -0.00000 1.85159 -0.064093 0.000000 0.061983 11.87399 -0.00000 8.81070 0.026641 0.000000 0.033709 6.70034 -0.00000 0.53883 -0.026641 0.000000 -0.033709 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6532738527 eV energy without entropy= -688.6532738527 energy(sigma->0) = -688.65327385 d Force = 0.1122808E+00[-0.152E-02, 0.226E+00] d Energy = 0.1098289E+00 0.245E-02 d Force =-0.6092657E+02[-0.611E+02,-0.607E+02] d Ewald =-0.7196582E+02 0.110E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1150165E+00 (-0.2782516E+01) number of electron 559.9999994 magnetization augmentation part 35.1593807 magnetization free energy = -0.675975605745E+03 energy without entropy= -0.675975605745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.5630754E-01 (-0.7619604E-01) number of electron 559.9999994 magnetization augmentation part 35.1564471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9380 0.9380 free energy = -0.676031913282E+03 energy without entropy= -0.676031913282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.6954222E-02 (-0.2150546E-02) number of electron 559.9999994 magnetization augmentation part 35.1376596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5114 1.1000 1.9228 free energy = -0.676024959060E+03 energy without entropy= -0.676024959060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.1879539E-02 (-0.1337305E-02) number of electron 559.9999994 magnetization augmentation part 35.1331876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5141 2.4999 1.0212 1.0212 free energy = -0.676023079521E+03 energy without entropy= -0.676023079521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9312 total energy-change (2. order) : 0.1717719E-03 (-0.2549666E-03) number of electron 559.9999994 magnetization augmentation part 35.1365079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4045 2.5859 1.1031 1.1031 0.8259 free energy = -0.676022907749E+03 energy without entropy= -0.676022907749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.8776020E-05 (-0.5763147E-04) number of electron 559.9999994 magnetization augmentation part 35.1370346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4413 2.6333 1.3472 1.1042 1.0608 1.0608 free energy = -0.676022898973E+03 energy without entropy= -0.676022898973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) : 0.3317218E-04 (-0.1037046E-04) number of electron 559.9999994 magnetization augmentation part 35.1379554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 2.6489 1.9005 1.1378 0.9161 0.9905 0.9905 free energy = -0.676022865801E+03 energy without entropy= -0.676022865801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.6099886E-05 (-0.2050126E-05) number of electron 559.9999994 magnetization augmentation part 35.1379554 magnetization free energy = -0.676022859701E+03 energy without entropy= -0.676022859701E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8676 2 -34.8676 3 -34.5941 4 -34.5941 5 -34.4343 6 -34.4343 7 -34.4343 8 -34.4343 9 -38.6187 10 -38.8611 11 -38.4301 12 -38.4301 13 -38.2845 14 -38.2845 15 -38.2845 16 -38.2845 17 -94.6319 18 -94.6319 19 -94.6319 20 -94.6319 21 -94.4093 22 -94.4093 23 -94.4093 24 -94.4093 25 -93.6756 26 -93.6756 27 -93.4141 28 -93.4141 29 -93.0166 30 -93.0166 31 -93.0166 32 -93.0166 33 -73.9636 34 -73.9636 35 -73.9636 36 -73.9636 37 -74.1563 38 -74.1563 39 -74.1563 40 -74.1563 41 -74.2363 42 -74.2363 43 -74.2363 44 -74.2363 45 -74.2579 46 -74.2579 47 -74.2579 48 -74.2579 49 -74.1141 50 -74.1141 51 -74.1141 52 -74.1141 53 -74.2135 54 -74.2135 55 -74.2135 56 -74.2135 57 -74.2754 58 -74.2754 59 -74.2754 60 -74.2754 61 -73.8180 62 -73.8180 63 -73.8180 64 -73.8180 65 -75.9929 66 -75.9929 67 -75.1967 68 -75.1967 69 -74.8145 70 -74.8145 71 -74.8145 72 -74.8145 73 -74.2260 74 -74.2260 75 -74.2260 76 -74.2260 77 -74.7897 78 -74.7897 79 -74.7897 80 -74.7897 81 -74.6770 82 -74.6770 83 -74.6770 84 -74.6770 85 -75.1892 86 -75.1892 87 -39.1411 88 -39.1411 89 -39.9590 90 -39.9590 91 -37.7051 92 -37.7051 93 -39.3842 94 -39.3842 95 -37.8937 96 -37.8936 97 -37.8937 98 -37.8936 99 -38.3798 100 -38.3797 101 -38.3798 102 -38.3797 103 -37.5450 104 -37.5451 105 -37.5450 106 -37.5451 107 -38.1483 108 -38.1482 109 -38.1483 110 -38.1482 111 -38.4111 112 -38.4112 113 -38.4111 114 -38.4112 115 -38.7008 116 -38.7007 117 -38.7008 118 -38.7007 119 -38.2007 120 -38.2008 121 -38.2007 122 -38.2008 123 -37.8857 124 -37.8856 125 -37.8857 126 -37.8856 127 -38.5638 128 -38.5638 129 -38.6646 130 -38.6646 E-fermi : 0.1099 XC(G=0): -8.8263 alpha+bet : -8.1886 Fermi energy: 0.1098687229 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6047 2.00000 2 -27.6047 2.00000 3 -27.3491 2.00000 4 -27.3490 2.00000 5 -27.1887 2.00000 6 -27.1887 2.00000 7 -27.1804 2.00000 8 -27.1803 2.00000 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6.69938 -0.00000 0.53728 -0.087460 -0.000000 -0.009231 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8041259420 eV energy without entropy= -688.8041259420 energy(sigma->0) = -688.80412594 d Force = 0.1435494E+00[ 0.723E-01, 0.215E+00] d Energy = 0.1508521E+00-0.730E-02 d Force = 0.6375347E+02[ 0.633E+02, 0.642E+02] d Ewald = 0.5831809E+02 0.544E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.150852 1 .order -0.151562 -0.225794 -0.077329 (g-gl).g = 0.912E+00 g.g = 0.955E+00 gl.gl = 0.891E+00 g(Force) = 0.912E+00 g(Stress)= 0.437E-01 ortho = 0.653E-02 gamma = 1.02388 trial = 0.23467 opt step = 0.36257 (harmonic = 0.35690) maximal distance =0.03087615 next E = -688.825083 (d E = -0.17181) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1299422E-01 (-0.8256832E+00) number of electron 559.9999998 magnetization augmentation part 35.1126786 magnetization free energy = -0.676035860020E+03 energy without entropy= -0.676035860020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.1659070E-01 (-0.2247726E-01) number of electron 559.9999998 magnetization augmentation part 35.1107026 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9987 0.9987 free energy = -0.676052450720E+03 energy without entropy= -0.676052450720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.2122382E-02 (-0.6539846E-03) number of electron 559.9999998 magnetization augmentation part 35.1010736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4859 1.0855 1.8864 free energy = -0.676050328337E+03 energy without entropy= -0.676050328337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) : 0.5022868E-03 (-0.3464691E-03) number of electron 559.9999998 magnetization augmentation part 35.0993769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5114 2.4880 1.0232 1.0232 free energy = -0.676049826050E+03 energy without entropy= -0.676049826050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.4073860E-04 (-0.6442204E-04) number of electron 559.9999998 magnetization augmentation part 35.1011444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 2.5416 1.1129 1.1129 0.8291 free energy = -0.676049785312E+03 energy without entropy= -0.676049785312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.4731191E-05 (-0.1493733E-04) number of electron 559.9999998 magnetization augmentation part 35.1014686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 2.6600 1.5183 1.0616 1.0425 1.0425 free energy = -0.676049780581E+03 energy without entropy= -0.676049780581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) : 0.1059644E-04 (-0.3255507E-05) number of electron 559.9999998 magnetization augmentation part 35.1019460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4297 2.5702 1.9624 1.1208 0.9464 0.9891 0.9891 free energy = -0.676049769984E+03 energy without entropy= -0.676049769984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.1929227E-05 (-0.5662087E-06) number of electron 559.9999998 magnetization augmentation part 35.1019460 magnetization free energy = -0.676049768055E+03 energy without entropy= -0.676049768055E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8865 2 -34.8865 3 -34.6023 4 -34.6023 5 -34.4461 6 -34.4461 7 -34.4461 8 -34.4461 9 -38.6357 10 -38.8288 11 -38.4594 12 -38.4594 13 -38.2830 14 -38.2830 15 -38.2830 16 -38.2830 17 -94.6493 18 -94.6493 19 -94.6493 20 -94.6493 21 -94.4219 22 -94.4219 23 -94.4219 24 -94.4219 25 -93.6822 26 -93.6822 27 -93.4204 28 -93.4204 29 -93.0264 30 -93.0264 31 -93.0264 32 -93.0264 33 -73.9881 34 -73.9881 35 -73.9881 36 -73.9881 37 -74.1450 38 -74.1450 39 -74.1450 40 -74.1450 41 -74.2289 42 -74.2289 43 -74.2289 44 -74.2289 45 -74.2842 46 -74.2842 47 -74.2842 48 -74.2842 49 -74.0744 50 -74.0744 51 -74.0744 52 -74.0744 53 -74.2011 54 -74.2011 55 -74.2011 56 -74.2011 57 -74.3112 58 -74.3112 59 -74.3112 60 -74.3112 61 -73.8695 62 -73.8696 63 -73.8695 64 -73.8696 65 -75.9313 66 -75.9313 67 -75.1649 68 -75.1649 69 -74.8336 70 -74.8336 71 -74.8336 72 -74.8336 73 -74.2141 74 -74.2141 75 -74.2141 76 -74.2141 77 -74.7614 78 -74.7614 79 -74.7614 80 -74.7614 81 -74.6717 82 -74.6717 83 -74.6717 84 -74.6717 85 -75.1864 86 -75.1864 87 -39.0467 88 -39.0467 89 -39.8968 90 -39.8968 91 -37.6865 92 -37.6865 93 -39.3779 94 -39.3779 95 -37.9255 96 -37.9254 97 -37.9255 98 -37.9254 99 -38.3807 100 -38.3807 101 -38.3807 102 -38.3807 103 -37.5083 104 -37.5084 105 -37.5083 106 -37.5084 107 -38.1558 108 -38.1558 109 -38.1558 110 -38.1558 111 -38.3302 112 -38.3303 113 -38.3302 114 -38.3303 115 -38.6469 116 -38.6469 117 -38.6469 118 -38.6469 119 -38.1964 120 -38.1964 121 -38.1964 122 -38.1964 123 -37.8608 124 -37.8608 125 -37.8608 126 -37.8608 127 -38.5674 128 -38.5674 129 -38.6631 130 -38.6631 E-fermi : 0.0909 XC(G=0): -8.8273 alpha+bet : -8.1858 Fermi energy: 0.0909187408 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6236 2.00000 2 -27.6236 2.00000 3 -27.3570 2.00000 4 -27.3569 2.00000 5 -27.2009 2.00000 6 -27.2009 2.00000 7 -27.1926 2.00000 8 -27.1926 2.00000 9 -23.1858 2.00000 10 -23.1736 2.00000 11 -23.1177 2.00000 12 -23.1142 2.00000 13 -22.9263 2.00000 14 -22.9191 2.00000 15 -22.8700 2.00000 16 -22.8636 2.00000 17 -20.6472 2.00000 18 -20.6336 2.00000 19 -20.1285 2.00000 20 -20.1146 2.00000 21 -19.5511 2.00000 22 -19.5410 2.00000 23 -19.5375 2.00000 24 -19.5087 2.00000 25 -19.5060 2.00000 26 -19.4811 2.00000 27 -19.4664 2.00000 28 -19.4360 2.00000 29 -19.3862 2.00000 30 -19.3841 2.00000 31 -19.3430 2.00000 32 -19.3306 2.00000 33 -19.2774 2.00000 34 -19.2653 2.00000 35 -19.0505 2.00000 36 -19.0451 2.00000 37 -19.0337 2.00000 38 -18.9819 2.00000 39 -18.9450 2.00000 40 -18.9258 2.00000 41 -18.9200 2.00000 42 -18.8979 2.00000 43 -18.8692 2.00000 44 -18.8492 2.00000 45 -18.8424 2.00000 46 -18.8347 2.00000 47 -18.8327 2.00000 48 -18.8046 2.00000 49 -18.7729 2.00000 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----------------------------------------------------------------------------------------------- -.420E-10 -.127E-09 0.137E-09 0.282E-12 0.313E-12 0.000E+00 -.151E-13 0.355E-14 0.888E-14 -.118E-11 0.552E-12 -.106E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.11170 -0.00000 3.95599 0.057904 0.000000 0.014290 5.45931 -0.00000 5.38743 -0.057904 0.000000 -0.014290 3.06824 -0.00000 8.68514 0.040420 0.000000 -0.088167 15.50276 -0.00000 0.65828 -0.040420 0.000000 0.088167 22.45820 4.95804 7.91104 -0.034787 0.052023 0.061859 15.42720 4.95804 1.53435 0.034787 0.052023 -0.061859 5.77000 3.10180 1.48337 0.034787 -0.052023 -0.061859 12.80101 3.10180 7.86005 -0.034787 -0.052023 0.061859 9.28550 -0.00000 4.67171 -0.000000 0.000000 0.000000 0.00000 -0.00000 -0.00000 -0.000000 0.000000 0.000000 4.45690 4.02992 4.64622 -0.000000 0.000000 0.000000 14.11410 4.02992 4.69720 0.000000 0.000000 0.000000 19.11844 3.99267 2.39733 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0.197124 -0.027363 12.34054 4.80493 2.74561 0.078054 0.197124 0.027363 12.79771 -0.00000 7.48403 0.087501 -0.000000 0.022101 5.77330 -0.00000 1.85939 -0.087501 0.000000 -0.022101 11.87215 -0.00000 8.80699 0.120537 0.000000 -0.004773 6.69886 -0.00000 0.53643 -0.120537 0.000000 0.004773 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8246418111 eV energy without entropy= -688.8246418111 energy(sigma->0) = -688.82464181 d Force = 0.1889538E-01[-0.163E-02, 0.394E-01] d Energy = 0.2051587E-01-0.162E-02 d Force = 0.3439351E+02[ 0.343E+02, 0.345E+02] d Ewald = 0.3141975E+02 0.297E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.4203949E-01 (-0.4505759E+00) number of electron 560.0000005 magnetization augmentation part 35.0826719 magnetization free energy = -0.676091809476E+03 energy without entropy= -0.676091809476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) :-0.6436273E-02 (-0.1090907E-01) number of electron 560.0000005 magnetization augmentation part 35.1050847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0268 1.0268 free energy = -0.676098245749E+03 energy without entropy= -0.676098245749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.1143801E-02 (-0.3632001E-03) number of electron 560.0000005 magnetization augmentation part 35.1088860 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3627 1.1301 1.5954 free energy = -0.676097101948E+03 energy without entropy= -0.676097101948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.3019954E-03 (-0.1269690E-03) number of electron 560.0000005 magnetization augmentation part 35.1052713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3801 2.1320 1.0042 1.0042 free energy = -0.676096799953E+03 energy without entropy= -0.676096799953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.1224801E-04 (-0.2318996E-04) number of electron 560.0000005 magnetization augmentation part 35.1045131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3467 2.2532 1.1356 1.1356 0.8627 free energy = -0.676096787705E+03 energy without entropy= -0.676096787705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.3380243E-05 (-0.6506780E-05) number of electron 560.0000005 magnetization augmentation part 35.1045131 magnetization free energy = -0.676096791085E+03 energy without entropy= -0.676096791085E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8825 2 -34.8825 3 -34.6032 4 -34.6032 5 -34.4310 6 -34.4309 7 -34.4310 8 -34.4309 9 -38.6371 10 -38.8733 11 -38.4488 12 -38.4488 13 -38.2849 14 -38.2849 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-0.073088 5.91026 2.63112 4.40122 0.064952 0.031873 -0.073088 12.65020 2.63112 4.93801 -0.064952 0.031873 0.073088 3.41291 2.65738 0.18502 -0.126359 -0.032163 0.001025 15.14755 2.65738 9.15420 0.126359 -0.032163 -0.001025 24.79911 5.40600 9.20545 0.126359 0.032163 -0.001025 13.06448 5.40600 0.23627 -0.126359 0.032163 0.001025 0.64620 -0.00000 2.05468 0.052423 0.000000 0.085214 17.91425 -0.00000 7.28454 -0.052423 0.000000 -0.085214 9.59690 -0.00000 6.76909 0.007152 0.000000 -0.205888 8.96355 -0.00000 2.57013 -0.007152 0.000000 0.205888 3.57979 2.77987 6.08128 -0.008568 0.110728 -0.102700 14.98066 2.77987 3.25795 0.008568 0.110728 0.102700 24.63223 5.28352 3.30920 0.008568 -0.110728 0.102700 13.23136 5.28352 6.13253 -0.008568 -0.110728 -0.102700 19.68863 5.73682 1.47231 -0.001414 -0.094917 0.130070 18.17496 5.73682 7.96941 0.001414 -0.094917 -0.130070 8.52339 2.32656 7.91816 0.001414 0.094917 -0.130070 10.03707 2.32656 1.42106 -0.001414 0.094917 0.130070 19.24724 2.24111 6.13856 -0.022815 -0.018736 0.037592 18.61635 2.24111 3.30316 0.022815 -0.018736 -0.037592 8.96478 5.82228 3.25191 0.022815 0.018736 -0.037592 9.59567 5.82228 6.08731 -0.022815 0.018736 0.037592 3.52904 3.01025 3.14613 0.037736 0.061251 0.158540 15.03142 3.01025 6.19309 -0.037736 0.061251 -0.158540 24.68298 5.05314 6.24434 -0.037736 -0.061251 -0.158540 13.18060 5.05314 3.19738 0.037736 -0.061251 0.158540 11.86269 -0.00000 7.82156 0.060111 0.000000 0.029488 6.69777 -0.00000 1.51766 -0.060111 0.000000 -0.029488 1.61703 -0.00000 2.25544 -0.008046 0.000000 0.038657 16.94343 -0.00000 7.08378 0.008046 0.000000 -0.038657 0.16471 -0.00000 2.90142 0.103753 0.000000 0.170112 18.39575 -0.00000 6.43780 -0.103753 0.000000 -0.170112 10.55395 -0.00000 7.14725 -0.209793 0.000000 0.029311 8.00650 -0.00000 2.19197 0.209793 0.000000 -0.029311 8.98534 -0.00000 7.52421 0.004242 0.000000 0.081174 9.57511 -0.00000 1.81501 -0.004242 0.000000 -0.081174 4.26803 2.45742 6.74232 -0.157916 -0.101553 -0.039634 14.29242 2.45742 2.59690 0.157916 -0.101553 0.039634 23.94399 5.60597 2.64815 0.157916 0.101553 0.039634 13.91960 5.60597 6.79357 -0.157916 0.101553 -0.039634 3.03612 1.99873 5.81585 0.140087 0.018877 0.108134 15.52434 1.99873 3.52337 -0.140087 0.018877 -0.108134 25.17590 6.06466 3.57462 -0.140087 -0.018877 -0.108134 12.68768 6.06466 5.86711 0.140087 -0.018877 0.108134 20.66807 5.91918 1.43734 -0.125572 -0.044575 0.059902 17.19551 5.91918 8.00439 0.125572 -0.044575 -0.059902 7.54395 2.14420 7.95314 0.125572 0.044575 -0.059902 11.01651 2.14420 1.38609 -0.125572 0.044575 0.059902 19.29471 6.36812 2.10573 0.060239 0.105524 0.200342 18.56888 6.36812 7.33600 -0.060239 0.105524 -0.200342 8.91731 1.69527 7.28475 -0.060239 -0.105524 -0.200342 9.64314 1.69527 2.05448 0.060239 -0.105524 0.200342 20.08828 1.72716 6.11198 -0.227380 0.002915 0.100053 17.77531 1.72716 3.32975 0.227380 0.002915 -0.100053 8.12374 6.33623 3.27849 0.227380 -0.002915 -0.100053 10.43671 6.33623 6.06073 -0.227380 -0.002915 0.100053 18.59815 1.71761 6.65608 0.214279 -0.133324 0.088981 19.26544 1.71761 2.78565 -0.214279 -0.133324 -0.088981 9.61387 6.34577 2.73439 -0.214279 0.133324 -0.088981 8.94658 6.34577 6.60483 0.214279 0.133324 0.088981 3.61692 2.02894 3.04956 -0.065915 0.116062 -0.010849 14.94354 2.02894 6.28967 0.065915 0.116062 0.010849 24.59510 6.03445 6.34092 0.065915 -0.116062 0.010849 13.26848 6.03445 3.10081 -0.065915 -0.116062 -0.010849 21.98392 3.25235 2.79503 0.067920 -0.167900 0.020743 15.87967 3.25235 6.64669 -0.067920 -0.167900 -0.020743 6.22811 4.81103 6.59544 -0.067920 0.167900 -0.020743 12.33235 4.81103 2.74378 0.067920 0.167900 0.020743 12.79315 -0.00000 7.47919 0.102054 0.000000 0.038825 5.76730 -0.00000 1.86003 -0.102054 0.000000 -0.038825 11.86688 -0.00000 8.80358 0.143854 0.000000 0.045166 6.69358 -0.00000 0.53564 -0.143854 0.000000 -0.045166 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8817343746 eV energy without entropy= -688.8817343746 energy(sigma->0) = -688.88173437 d Force = 0.5332911E-01[ 0.419E-01, 0.648E-01] d Energy = 0.5709256E-01-0.376E-02 d Force = 0.8467493E+01[ 0.845E+01, 0.849E+01] d Ewald = 0.1221807E+02-0.375E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.057093 1 .order -0.057165 -0.068809 -0.045520 (g-gl).g = 0.269E+00 g.g = 0.266E+00 gl.gl = 0.955E+00 g(Force) = 0.253E+00 g(Stress)= 0.134E-01 ortho =-0.547E-02 gamma = 0.28164 trial = 0.26025 opt step = 0.76891 (harmonic = 0.76891) maximal distance =0.02294452 next E = -688.926290 (d E = -0.10165) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.5111886E-02 (-0.1721082E+01) number of electron 560.0000023 magnetization augmentation part 35.0680576 magnetization free energy = -0.676101899590E+03 energy without entropy= -0.676101899590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.2460662E-01 (-0.4197642E-01) number of electron 560.0000023 magnetization augmentation part 35.1120190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0190 1.0190 free energy = -0.676126506206E+03 energy without entropy= -0.676126506206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4368369E-02 (-0.1376549E-02) number of electron 560.0000023 magnetization augmentation part 35.1183426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3627 1.1188 1.6066 free energy = -0.676122137836E+03 energy without entropy= -0.676122137836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.1214623E-02 (-0.4930287E-03) number of electron 560.0000023 magnetization augmentation part 35.1110459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3782 2.1368 0.9990 0.9990 free energy = -0.676120923213E+03 energy without entropy= -0.676120923213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.6116401E-04 (-0.9212386E-04) number of electron 560.0000023 magnetization augmentation part 35.1094727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 2.2447 1.1262 1.1262 0.8575 free energy = -0.676120862049E+03 energy without entropy= -0.676120862049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.2349370E-05 (-0.2575031E-04) number of electron 560.0000023 magnetization augmentation part 35.1098055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3427 2.4136 1.2221 1.2221 0.9279 0.9279 free energy = -0.676120864399E+03 energy without entropy= -0.676120864399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) : 0.1305922E-04 (-0.3981435E-05) number of electron 560.0000023 magnetization augmentation part 35.1096870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4119 2.2614 2.2614 0.9985 0.9985 0.9759 0.9759 free energy = -0.676120851339E+03 energy without entropy= -0.676120851339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6080 total energy-change (2. order) : 0.3244037E-05 (-0.1062228E-05) number of electron 560.0000023 magnetization augmentation part 35.1096870 magnetization free energy = -0.676120848095E+03 energy without entropy= -0.676120848095E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8698 2 -34.8698 3 -34.6056 4 -34.6056 5 -34.3965 6 -34.3965 7 -34.3965 8 -34.3965 9 -38.6408 10 -38.9734 11 -38.4236 12 -38.4236 13 -38.2927 14 -38.2927 15 -38.2927 16 -38.2927 17 -94.6327 18 -94.6327 19 -94.6327 20 -94.6327 21 -94.4563 22 -94.4563 23 -94.4563 24 -94.4563 25 -93.6555 26 -93.6555 27 -93.3907 28 -93.3907 29 -93.0030 30 -93.0030 31 -93.0030 32 -93.0030 33 -74.0261 34 -74.0261 35 -74.0261 36 -74.0261 37 -74.1699 38 -74.1699 39 -74.1699 40 -74.1699 41 -74.1969 42 -74.1969 43 -74.1969 44 -74.1969 45 -74.2856 46 -74.2855 47 -74.2856 48 -74.2855 49 -74.2409 50 -74.2410 51 -74.2409 52 -74.2410 53 -74.2042 54 -74.2042 55 -74.2042 56 -74.2042 57 -74.2565 58 -74.2565 59 -74.2565 60 -74.2565 61 -73.7934 62 -73.7934 63 -73.7934 64 -73.7934 65 -75.8999 66 -75.8999 67 -75.1549 68 -75.1549 69 -74.8437 70 -74.8437 71 -74.8437 72 -74.8437 73 -74.2454 74 -74.2454 75 -74.2454 76 -74.2454 77 -74.7367 78 -74.7367 79 -74.7367 80 -74.7367 81 -74.6418 82 -74.6418 83 -74.6418 84 -74.6418 85 -75.1156 86 -75.1156 87 -38.9765 88 -38.9765 89 -39.8071 90 -39.8071 91 -37.7486 92 -37.7486 93 -39.5525 94 -39.5525 95 -37.9440 96 -37.9440 97 -37.9440 98 -37.9440 99 -38.5079 100 -38.5079 101 -38.5079 102 -38.5079 103 -37.5116 104 -37.5117 105 -37.5116 106 -37.5117 107 -38.2801 108 -38.2800 109 -38.2801 110 -38.2800 111 -38.3166 112 -38.3167 113 -38.3166 114 -38.3167 115 -38.5624 116 -38.5624 117 -38.5624 118 -38.5624 119 -38.1793 120 -38.1793 121 -38.1793 122 -38.1793 123 -37.8331 124 -37.8330 125 -37.8331 126 -37.8330 127 -38.5279 128 -38.5279 129 -38.6554 130 -38.6554 E-fermi : 0.0993 XC(G=0): -8.8364 alpha+bet : -8.2016 Fermi energy: 0.0993140872 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6074 2.00000 2 -27.6074 2.00000 3 -27.3607 2.00000 4 -27.3607 2.00000 5 -27.1525 2.00000 6 -27.1525 2.00000 7 -27.1443 2.00000 8 -27.1442 2.00000 9 -23.1725 2.00000 10 -23.1602 2.00000 11 -23.1030 2.00000 12 -23.0995 2.00000 13 -22.9323 2.00000 14 -22.9235 2.00000 15 -22.8729 2.00000 16 -22.8654 2.00000 17 -20.5808 2.00000 18 -20.5675 2.00000 19 -20.1725 2.00000 20 -20.1574 2.00000 21 -19.5621 2.00000 22 -19.5469 2.00000 23 -19.5441 2.00000 24 -19.5416 2.00000 25 -19.5207 2.00000 26 -19.4700 2.00000 27 -19.4694 2.00000 28 -19.4556 2.00000 29 -19.4475 2.00000 30 -19.4144 2.00000 31 -19.3400 2.00000 32 -19.3216 2.00000 33 -19.3008 2.00000 34 -19.2829 2.00000 35 -19.0949 2.00000 36 -19.0790 2.00000 37 -19.0649 2.00000 38 -18.9992 2.00000 39 -18.9628 2.00000 40 -18.9531 2.00000 41 -18.9500 2.00000 42 -18.9270 2.00000 43 -18.8819 2.00000 44 -18.8528 2.00000 45 -18.8520 2.00000 46 -18.8181 2.00000 47 -18.8092 2.00000 48 -18.8014 2.00000 49 -18.7916 2.00000 50 -18.7843 2.00000 51 -18.7812 2.00000 52 -18.7696 2.00000 53 -18.7477 2.00000 54 -18.7296 2.00000 55 -18.6479 2.00000 56 -18.6366 2.00000 57 -18.6178 2.00000 58 -18.6148 2.00000 59 -18.5461 2.00000 60 -18.5446 2.00000 61 -18.5035 2.00000 62 -18.5020 2.00000 63 -13.3330 2.00000 64 -13.3316 2.00000 65 -12.9925 2.00000 66 -12.9919 2.00000 67 -12.8133 2.00000 68 -12.8106 2.00000 69 -12.6635 2.00000 70 -12.6633 2.00000 71 -11.1553 2.00000 72 -11.1550 2.00000 73 -11.1226 2.00000 74 -11.1191 2.00000 75 -11.0898 2.00000 76 -11.0896 2.00000 77 -10.9081 2.00000 78 -10.9070 2.00000 79 -10.8885 2.00000 80 -10.8833 2.00000 81 -10.8705 2.00000 82 -10.8683 2.00000 83 -10.7747 2.00000 84 -10.7702 2.00000 85 -10.7255 2.00000 86 -10.7228 2.00000 87 -10.6945 2.00000 88 -10.6915 2.00000 89 -10.6762 2.00000 90 -10.6746 2.00000 91 -10.6745 2.00000 92 -10.6708 2.00000 93 -10.6590 2.00000 94 -10.6581 2.00000 95 -9.2516 2.00000 96 -9.0456 2.00000 97 -9.0258 2.00000 98 -8.8398 2.00000 99 -8.8372 2.00000 100 -8.6406 2.00000 101 -8.5368 2.00000 102 -8.5063 2.00000 103 -8.4594 2.00000 104 -8.4077 2.00000 105 -8.1982 2.00000 106 -8.1616 2.00000 107 -7.7900 2.00000 108 -7.7781 2.00000 109 -7.6935 2.00000 110 -7.5914 2.00000 111 -7.4614 2.00000 112 -7.4468 2.00000 113 -7.4404 2.00000 114 -7.3391 2.00000 115 -7.3219 2.00000 116 -7.3210 2.00000 117 -7.2771 2.00000 118 -7.2700 2.00000 119 -7.2632 2.00000 120 -7.1308 2.00000 121 -7.1062 2.00000 122 -7.0786 2.00000 123 -7.0264 2.00000 124 -6.9691 2.00000 125 -6.7342 2.00000 126 -6.7140 2.00000 127 -6.6600 2.00000 128 -6.6236 2.00000 129 -6.5227 2.00000 130 -6.4946 2.00000 131 -6.3716 2.00000 132 -6.3516 2.00000 133 -6.3466 2.00000 134 -6.3401 2.00000 135 -6.3322 2.00000 136 -6.1715 2.00000 137 -6.1142 2.00000 138 -6.1107 2.00000 139 -6.0024 2.00000 140 -5.9487 2.00000 141 -5.9483 2.00000 142 -5.9044 2.00000 143 -5.8721 2.00000 144 -5.8642 2.00000 145 -5.7473 2.00000 146 -5.7329 2.00000 147 -5.5628 2.00000 148 -5.4978 2.00000 149 -5.3500 2.00000 150 -5.3386 2.00000 151 -5.2742 2.00000 152 -5.2107 2.00000 153 -4.9988 2.00000 154 -4.9839 2.00000 155 -4.6767 2.00000 156 -4.6391 2.00000 157 -4.5687 2.00000 158 -4.3962 2.00000 159 -4.3698 2.00000 160 -4.3340 2.00000 161 -4.3291 2.00000 162 -4.1640 2.00000 163 -4.1426 2.00000 164 -4.0050 2.00000 165 -3.9572 2.00000 166 -3.8453 2.00000 167 -3.7335 2.00000 168 -3.6872 2.00000 169 -3.6490 2.00000 170 -3.4673 2.00000 171 -3.4471 2.00000 172 -3.4112 2.00000 173 -3.3018 2.00000 174 -3.2687 2.00000 175 -3.2682 2.00000 176 -3.2301 2.00000 177 -3.1862 2.00000 178 -3.1440 2.00000 179 -3.1427 2.00000 180 -3.0952 2.00000 181 -3.0394 2.00000 182 -3.0338 2.00000 183 -3.0291 2.00000 184 -3.0152 2.00000 185 -2.9878 2.00000 186 -2.9341 2.00000 187 -2.9096 2.00000 188 -2.9015 2.00000 189 -2.8918 2.00000 190 -2.7961 2.00000 191 -2.7604 2.00000 192 -2.7529 2.00000 193 -2.7458 2.00000 194 -2.7327 2.00000 195 -2.6477 2.00000 196 -2.6399 2.00000 197 -2.6309 2.00000 198 -2.6115 2.00000 199 -2.5632 2.00000 200 -2.5138 2.00000 201 -2.4871 2.00000 202 -2.4277 2.00000 203 -2.3686 2.00000 204 -2.3274 2.00000 205 -2.2911 2.00000 206 -2.2865 2.00000 207 -2.2711 2.00000 208 -2.2279 2.00000 209 -2.2109 2.00000 210 -2.1823 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0.00000 0.53410 -0.188648 -0.000000 -0.143500 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9253762731 eV energy without entropy= -688.9253762731 energy(sigma->0) = -688.92537627 d Force = 0.3736268E-01[-0.711E-02, 0.818E-01] d Energy = 0.4364190E-01-0.628E-02 d Force = 0.1643577E+02[ 0.164E+02, 0.165E+02] d Ewald = 0.2381540E+02-0.738E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.3181020E-01 (-0.2865006E+00) number of electron 560.0000028 magnetization augmentation part 35.0913883 magnetization free energy = -0.676152661543E+03 energy without entropy= -0.676152661543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.3935945E-02 (-0.6882086E-02) number of electron 560.0000028 magnetization augmentation part 35.1109001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0857 1.0857 free energy = -0.676156597488E+03 energy without entropy= -0.676156597488E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.7348073E-03 (-0.2265138E-03) number of electron 560.0000028 magnetization augmentation part 35.1173243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3865 1.0890 1.6840 free energy = -0.676155862680E+03 energy without entropy= -0.676155862680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.1533859E-03 (-0.7311650E-04) number of electron 560.0000028 magnetization augmentation part 35.1147200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4335 2.2616 1.0194 1.0194 free energy = -0.676155709294E+03 energy without entropy= -0.676155709294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) :-0.6971903E-05 (-0.1259913E-04) number of electron 560.0000028 magnetization augmentation part 35.1131999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3701 2.3116 0.8874 1.1407 1.1407 free energy = -0.676155716266E+03 energy without entropy= -0.676155716266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7712 total energy-change (2. order) :-0.2892033E-05 (-0.2633225E-05) number of electron 560.0000028 magnetization augmentation part 35.1131999 magnetization free energy = -0.676155719158E+03 energy without entropy= -0.676155719158E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8682 2 -34.8682 3 -34.6035 4 -34.6035 5 -34.3942 6 -34.3942 7 -34.3942 8 -34.3942 9 -38.6340 10 -38.9590 11 -38.4160 12 -38.4160 13 -38.2935 14 -38.2935 15 -38.2935 16 -38.2935 17 -94.6252 18 -94.6252 19 -94.6252 20 -94.6252 21 -94.4540 22 -94.4540 23 -94.4540 24 -94.4540 25 -93.6495 26 -93.6495 27 -93.3833 28 -93.3833 29 -93.0009 30 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6.07136 5.86251 -0.095564 0.168220 -0.035020 20.63090 5.92417 1.44006 -0.079511 -0.027195 0.057924 17.16645 5.92417 7.99029 0.079511 -0.027195 -0.057924 7.53188 2.14929 7.93866 0.079511 0.027195 -0.057924 10.99633 2.14929 1.38843 -0.079511 0.027195 0.057924 19.26642 6.36448 2.12692 0.005917 0.249280 0.285796 18.53093 6.36448 7.30344 -0.005917 0.249280 -0.285796 8.89636 1.70898 7.25181 -0.005917 -0.249280 -0.285796 9.63185 1.70898 2.07528 0.005917 -0.249280 0.285796 20.04596 1.72662 6.10905 -0.084295 0.017861 0.048107 17.75138 1.72662 3.32130 0.084295 0.017861 -0.048107 8.11681 6.34684 3.26967 0.084295 -0.017861 -0.048107 10.41139 6.34684 6.05742 -0.084295 -0.017861 0.048107 18.57412 1.72971 6.66570 0.174396 -0.078728 0.040316 19.22323 1.72971 2.76465 -0.174396 -0.078728 -0.040316 9.58866 6.34375 2.71302 -0.174396 0.078728 -0.040316 8.93955 6.34375 6.61407 0.174396 0.078728 0.040316 3.60734 2.03657 3.04608 0.000467 0.068343 0.023080 14.92087 2.03657 6.28102 -0.000467 0.068343 -0.023080 24.55544 6.03688 6.33265 -0.000467 -0.068343 -0.023080 13.24191 6.03688 3.09771 0.000467 -0.068343 0.023080 21.94275 3.24494 2.79008 0.036231 -0.079369 0.009622 15.85460 3.24494 6.64028 -0.036231 -0.079369 -0.009622 6.22002 4.82852 6.58865 -0.036231 0.079369 -0.009622 12.30818 4.82852 2.73845 0.036231 0.079369 0.009622 12.77902 0.00000 7.46603 0.126500 0.000000 0.078209 5.74919 0.00000 1.86106 -0.126500 0.000000 -0.078209 11.85132 0.00000 8.79472 0.198222 0.000000 0.120939 6.67688 0.00000 0.53237 -0.198222 0.000000 -0.120939 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9698133985 eV energy without entropy= -688.9698133985 energy(sigma->0) = -688.96981340 d Force = 0.4240233E-01[ 0.367E-01, 0.481E-01] d Energy = 0.4443713E-01-0.203E-02 d Force = 0.7676935E+00[ 0.764E+00, 0.771E+00] d Ewald = 0.4203606E+01-0.344E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.044437 1 .order -0.044516 -0.051166 -0.037865 (g-gl).g = 0.392E+00 g.g = 0.394E+00 gl.gl = 0.266E+00 g(Force) = 0.387E+00 g(Stress)= 0.648E-02 ortho =-0.271E-02 gamma = 1.47528 trial = 0.13126 opt step = 0.50495 (harmonic = 0.50495) maximal distance =0.03101678 next E = -689.023791 (d E = -0.09841) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1648256E-02 (-0.2321900E+01) number of electron 560.0000037 magnetization augmentation part 35.0635500 magnetization free energy = -0.676157364522E+03 energy without entropy= -0.676157364522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.3192876E-01 (-0.5623267E-01) number of electron 560.0000037 magnetization augmentation part 35.1191144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 1.0879 free energy = -0.676189293286E+03 energy without entropy= -0.676189293286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.5917371E-02 (-0.1810580E-02) number of electron 560.0000037 magnetization augmentation part 35.1350845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 1.0861 1.6955 free energy = -0.676183375915E+03 energy without entropy= -0.676183375915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.1277388E-02 (-0.6007565E-03) number of electron 560.0000037 magnetization augmentation part 35.1271586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4227 2.2374 1.0154 1.0154 free energy = -0.676182098527E+03 energy without entropy= -0.676182098527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9312 total energy-change (2. order) :-0.2413264E-04 (-0.1048234E-03) number of electron 560.0000037 magnetization augmentation part 35.1227639 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 2.2840 0.8901 1.1322 1.1322 free energy = -0.676182122659E+03 energy without entropy= -0.676182122659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.3256871E-05 (-0.2141704E-04) number of electron 560.0000037 magnetization augmentation part 35.1226690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3669 2.3438 1.3259 1.3259 0.9193 0.9193 free energy = -0.676182125916E+03 energy without entropy= -0.676182125916E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8256 total energy-change (2. order) : 0.5012793E-05 (-0.2610338E-05) number of electron 560.0000037 magnetization augmentation part 35.1226690 magnetization free energy = -0.676182120903E+03 energy without entropy= -0.676182120903E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8651 2 -34.8651 3 -34.5945 4 -34.5945 5 -34.3887 6 -34.3887 7 -34.3887 8 -34.3887 9 -38.6181 10 -38.9086 11 -38.3976 12 -38.3976 13 -38.2941 14 -38.2941 15 -38.2941 16 -38.2941 17 -94.6051 18 -94.6051 19 -94.6051 20 -94.6051 21 -94.4430 22 -94.4430 23 -94.4430 24 -94.4430 25 -93.6316 26 -93.6316 27 -93.3600 28 -93.3600 29 -92.9967 30 -92.9967 31 -92.9967 32 -92.9967 33 -74.0272 34 -74.0272 35 -74.0272 36 -74.0272 37 -74.1272 38 -74.1272 39 -74.1272 40 -74.1272 41 -74.1932 42 -74.1933 43 -74.1932 44 -74.1933 45 -74.2602 46 -74.2602 47 -74.2602 48 -74.2602 49 -74.1647 50 -74.1647 51 -74.1647 52 -74.1647 53 -74.2082 54 -74.2082 55 -74.2082 56 -74.2082 57 -74.2444 58 -74.2444 59 -74.2444 60 -74.2444 61 -73.8304 62 -73.8304 63 -73.8304 64 -73.8304 65 -75.7841 66 -75.7841 67 -75.1846 68 -75.1846 69 -74.8564 70 -74.8564 71 -74.8564 72 -74.8564 73 -74.2968 74 -74.2968 75 -74.2968 76 -74.2968 77 -74.6818 78 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5.74713 7.92957 0.224018 0.102578 -0.134996 8.49512 2.33526 7.87833 0.224018 -0.102578 -0.134996 9.99999 2.33526 1.43759 -0.224018 -0.102578 0.134996 19.17959 2.26037 6.13096 -0.121513 -0.010225 0.110676 18.55056 2.26037 3.28745 0.121513 -0.010225 -0.110676 8.93304 5.82203 3.23621 0.121513 0.010225 -0.110676 9.56207 5.82203 6.07972 -0.121513 0.010225 0.110676 3.51620 3.02286 3.14526 -0.028144 -0.031938 0.057036 14.97890 3.02286 6.17067 0.028144 -0.031938 -0.057036 24.59643 5.05953 6.22191 0.028144 0.031938 -0.057036 13.13373 5.05953 3.19650 -0.028144 0.031938 0.057036 11.83757 -0.00000 7.80725 -0.068808 0.000000 0.020998 6.65753 -0.00000 1.50868 0.068808 0.000000 -0.020998 1.62972 -0.00000 2.26410 -0.046533 0.000000 0.053631 16.86538 -0.00000 7.05183 0.046533 0.000000 -0.053631 0.18168 -0.00000 2.92695 0.196626 0.000000 0.065256 18.31342 -0.00000 6.38898 -0.196626 0.000000 -0.065256 10.50195 -0.00000 7.15559 0.284333 0.000000 -0.014965 7.99315 -0.00000 2.16034 -0.284333 0.000000 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0.011761 0.004272 17.72733 1.72667 3.31248 -0.065205 0.011761 -0.004272 8.10980 6.35572 3.26124 -0.065205 -0.011761 -0.004272 10.38530 6.35572 6.05469 0.065205 -0.011761 0.004272 18.55060 1.73864 6.67190 0.024042 -0.126770 0.106647 19.17955 1.73864 2.74650 -0.024042 -0.126770 -0.106647 9.56202 6.34375 2.69527 -0.024042 0.126770 -0.106647 8.93308 6.34375 6.62066 0.024042 0.126770 0.106647 3.59792 2.04407 3.04313 0.065563 -0.007719 0.057391 14.89718 2.04407 6.27280 -0.065563 -0.007719 -0.057391 24.51470 6.03832 6.32404 -0.065563 0.007719 -0.057391 13.21545 6.03832 3.09436 0.065563 0.007719 0.057391 21.90249 3.23807 2.78466 -0.007761 0.009781 0.007698 15.82766 3.23807 6.63374 0.007761 0.009781 -0.007698 6.21014 4.84433 6.58250 0.007761 -0.009781 -0.007698 12.28497 4.84433 2.73342 -0.007761 -0.009781 0.007698 12.76414 -0.00000 7.45547 0.121919 0.000000 0.096350 5.73096 -0.00000 1.86046 -0.121919 0.000000 -0.096350 11.83638 -0.00000 8.78849 0.225088 0.000000 0.056870 6.65872 -0.00000 0.52743 -0.225088 0.000000 -0.056870 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0234423727 eV energy without entropy= -689.0234423727 energy(sigma->0) = -689.02344237 d Force = 0.5794715E-01[ 0.115E-01, 0.104E+00] d Energy = 0.5362897E-01 0.432E-02 d Force = 0.2145315E+01[ 0.212E+01, 0.217E+01] d Ewald = 0.1192015E+02-0.977E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.2144338E-01 (-0.1972343E+00) number of electron 560.0000038 magnetization augmentation part 35.1166752 magnetization free energy = -0.676203569296E+03 energy without entropy= -0.676203569295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.3919127E-02 (-0.4672464E-02) number of electron 560.0000038 magnetization augmentation part 35.1138244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9922 0.9922 free energy = -0.676207488423E+03 energy without entropy= -0.676207488423E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.3536837E-03 (-0.9976414E-04) number of electron 560.0000038 magnetization augmentation part 35.1142400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4222 1.1100 1.7343 free energy = -0.676207134739E+03 energy without entropy= -0.676207134739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.7010033E-04 (-0.6304131E-04) number of electron 560.0000038 magnetization augmentation part 35.1144624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3984 2.1479 1.0237 1.0237 free energy = -0.676207064639E+03 energy without entropy= -0.676207064639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.5461596E-05 (-0.9860325E-05) number of electron 560.0000038 magnetization augmentation part 35.1144624 magnetization free energy = -0.676207070100E+03 energy without entropy= -0.676207070100E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8705 2 -34.8705 3 -34.5979 4 -34.5979 5 -34.3911 6 -34.3911 7 -34.3911 8 -34.3911 9 -38.6233 10 -38.9102 11 -38.3962 12 -38.3962 13 -38.2934 14 -38.2934 15 -38.2934 16 -38.2934 17 -94.6051 18 -94.6051 19 -94.6051 20 -94.6051 21 -94.4402 22 -94.4402 23 -94.4402 24 -94.4402 25 -93.6350 26 -93.6350 27 -93.3642 28 -93.3642 29 -93.0063 30 -93.0063 31 -93.0063 32 -93.0063 33 -74.0308 34 -74.0308 35 -74.0308 36 -74.0308 37 -74.1230 38 -74.1230 39 -74.1230 40 -74.1230 41 -74.1818 42 -74.1818 43 -74.1818 44 -74.1818 45 -74.2650 46 -74.2650 47 -74.2650 48 -74.2650 49 -74.1561 50 -74.1561 51 -74.1561 52 -74.1561 53 -74.2127 54 -74.2127 55 -74.2127 56 -74.2127 57 -74.2508 58 -74.2508 59 -74.2508 60 -74.2508 61 -73.8262 62 -73.8262 63 -73.8262 64 -73.8262 65 -75.7741 66 -75.7741 67 -75.1721 68 -75.1721 69 -74.8537 70 -74.8537 71 -74.8537 72 -74.8537 73 -74.2987 74 -74.2987 75 -74.2987 76 -74.2987 77 -74.6736 78 -74.6736 79 -74.6736 80 -74.6736 81 -74.6437 82 -74.6437 83 -74.6437 84 -74.6437 85 -75.0741 86 -75.0741 87 -38.8578 88 -38.8578 89 -39.6829 90 -39.6829 91 -37.7737 92 -37.7737 93 -39.3795 94 -39.3795 95 -37.9798 96 -37.9799 97 -37.9798 98 -37.9799 99 -38.4564 100 -38.4564 101 -38.4564 102 -38.4564 103 -37.5840 104 -37.5841 105 -37.5840 106 -37.5841 107 -38.2061 108 -38.2061 109 -38.2061 110 -38.2061 111 -38.2810 112 -38.2811 113 -38.2810 114 -38.2811 115 -38.5241 116 -38.5241 117 -38.5241 118 -38.5241 119 -38.2115 120 -38.2115 121 -38.2115 122 -38.2115 123 -37.8333 124 -37.8333 125 -37.8333 126 -37.8333 127 -38.4691 128 -38.4691 129 -38.5966 130 -38.5966 E-fermi : 0.0062 XC(G=0): -8.8471 alpha+bet : -8.2205 Fermi energy: 0.0061917717 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6084 2.00000 2 -27.6084 2.00000 3 -27.3532 2.00000 4 -27.3531 2.00000 5 -27.1479 2.00000 6 -27.1479 2.00000 7 -27.1398 2.00000 8 -27.1397 2.00000 9 -23.1785 2.00000 10 -23.1663 2.00000 11 -23.1094 2.00000 12 -23.1061 2.00000 13 -22.9554 2.00000 14 -22.9479 2.00000 15 -22.8986 2.00000 16 -22.8918 2.00000 17 -20.4609 2.00000 18 -20.4473 2.00000 19 -20.1327 2.00000 20 -20.1166 2.00000 21 -19.5800 2.00000 22 -19.5728 2.00000 23 -19.5092 2.00000 24 -19.5014 2.00000 25 -19.5010 2.00000 26 -19.4854 2.00000 27 -19.4696 2.00000 28 -19.4598 2.00000 29 -19.4230 2.00000 30 -19.4164 2.00000 31 -19.3689 2.00000 32 -19.3301 2.00000 33 -19.3268 2.00000 34 -19.3048 2.00000 35 -19.1237 2.00000 36 -19.1076 2.00000 37 -19.0533 2.00000 38 -19.0154 2.00000 39 -18.9453 2.00000 40 -18.9300 2.00000 41 -18.9127 2.00000 42 -18.8944 2.00000 43 -18.8859 2.00000 44 -18.8534 2.00000 45 -18.8226 2.00000 46 -18.8171 2.00000 47 -18.8158 2.00000 48 -18.8042 2.00000 49 -18.7991 2.00000 50 -18.7873 2.00000 51 -18.7587 2.00000 52 -18.7351 2.00000 53 -18.7326 2.00000 54 -18.7057 2.00000 55 -18.6664 2.00000 56 -18.6488 2.00000 57 -18.6446 2.00000 58 -18.6440 2.00000 59 -18.6279 2.00000 60 -18.6025 2.00000 61 -18.5775 2.00000 62 -18.5584 2.00000 63 -13.3163 2.00000 64 -13.3150 2.00000 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-7.2578 2.00000 116 -7.2414 2.00000 117 -7.2260 2.00000 118 -7.2118 2.00000 119 -7.1992 2.00000 120 -7.0876 2.00000 121 -7.0688 2.00000 122 -7.0568 2.00000 123 -7.0102 2.00000 124 -6.9587 2.00000 125 -6.7111 2.00000 126 -6.6824 2.00000 127 -6.6283 2.00000 128 -6.5968 2.00000 129 -6.4928 2.00000 130 -6.4627 2.00000 131 -6.3434 2.00000 132 -6.3344 2.00000 133 -6.3199 2.00000 134 -6.3178 2.00000 135 -6.3014 2.00000 136 -6.1575 2.00000 137 -6.0911 2.00000 138 -6.0904 2.00000 139 -5.9869 2.00000 140 -5.9371 2.00000 141 -5.9277 2.00000 142 -5.8968 2.00000 143 -5.8679 2.00000 144 -5.8550 2.00000 145 -5.7351 2.00000 146 -5.7245 2.00000 147 -5.5571 2.00000 148 -5.4958 2.00000 149 -5.3677 2.00000 150 -5.3659 2.00000 151 -5.1717 2.00000 152 -5.1127 2.00000 153 -5.0568 2.00000 154 -5.0415 2.00000 155 -4.7206 2.00000 156 -4.6783 2.00000 157 -4.6426 2.00000 158 -4.4429 2.00000 159 -4.4265 2.00000 160 -4.3432 2.00000 161 -4.3237 2.00000 162 -4.2122 2.00000 163 -4.1942 2.00000 164 -4.0724 2.00000 165 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occupancy for first ion, spin component: 1 2.001 -0.005 0.000 -0.008 -0.057 0.000 0.008 0.057 0.000 0.000 0.001 -0.001 0.001 -0.005 0.249 0.000 0.071 0.100 0.000 -0.065 -0.067 0.000 0.000 0.001 0.001 -0.002 0.000 0.000 3.622 0.000 0.000 -1.589 0.000 0.000 0.051 0.007 0.000 0.000 0.000 -0.008 0.071 0.000 3.445 0.060 0.000 -1.459 -0.038 0.000 0.000 0.036 -0.008 -0.010 -0.057 0.100 0.000 0.060 3.454 0.000 -0.038 -1.450 0.000 0.000 -0.033 -0.020 0.008 0.000 0.000 -1.589 0.000 0.000 1.569 0.000 0.000 -0.039 -0.007 0.000 0.000 0.000 0.008 -0.065 0.000 -1.459 -0.038 0.000 1.482 0.017 0.000 0.000 -0.030 0.012 0.009 0.057 -0.067 0.000 -0.038 -1.450 0.000 0.017 1.458 0.000 0.000 0.026 0.018 -0.002 0.000 0.000 0.051 0.000 0.000 -0.039 0.000 0.000 0.006 -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 0.009 0.000 0.000 0.000 0.001 0.001 0.000 0.036 -0.033 0.000 -0.030 0.026 0.000 0.000 0.007 0.002 -0.002 -0.001 0.001 0.000 -0.008 -0.020 0.000 0.012 0.018 0.000 0.000 0.002 0.004 -0.001 0.001 -0.002 0.000 -0.010 0.008 0.000 0.009 -0.002 0.000 0.000 -0.002 -0.001 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3110322 Edisp (eV): -12.84133 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1204.84914 1204.84914 1204.84914 Ewald -5379.49304 -8122.17668 -8189.28066 0.00000 -0.00000 279.76715 Hartree 5632.23339 3830.24516 4093.45856 0.00003 0.00002 240.78666 E(xc) -2511.59775 -2517.14202 -2518.07403 0.00023 0.00001 0.59248 Local -8504.71678 -4188.60081 -4426.86874 0.00189 -0.00001 -530.65045 n-local -692.61633 -700.09660 -705.53954 0.01351 -0.00642 -0.42759 augment 151.57703 165.02744 166.59064 -0.00107 0.00022 1.39479 Kinetic 10116.02513 10340.12912 10390.43451 0.04547 -0.00177 7.40162 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.81384 -12.94131 -13.86900 -0.00000 0.00000 -0.01630 ------------------------------------------------------------------------------------- Total 3.44694 -0.70656 1.70088 0.00000 0.00000 -1.15164 in kB 3.85347 -0.78989 1.90148 0.00000 0.00000 -1.28747 external pressure = 1.66 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1433.15 direct lattice vectors reciprocal lattice vectors 19.235774493 0.000000000 0.101155160 0.051964502 -0.061852863 0.004177375 9.617887246 8.083700233 0.050577580 0.000000000 0.123705725 0.000000000 -0.740603489 0.000000000 9.212744830 -0.000570566 0.000000000 0.108499416 length of vectors 19.236040463 12.563937386 9.242465084 0.080892129 0.123705725 0.108500917 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.10498 0.027331 0.049436 -0.001610 17.72859 1.72671 3.31008 -0.027331 0.049436 0.001610 8.11071 6.35699 3.25950 -0.027331 -0.049436 0.001610 10.38446 6.35699 6.05440 0.027331 -0.049436 -0.001610 18.55297 1.73904 6.67396 -0.005047 -0.137692 0.123416 19.17797 1.73904 2.74109 0.005047 -0.137692 -0.123416 9.56008 6.34466 2.69051 0.005047 0.137692 -0.123416 8.93509 6.34466 6.62339 -0.005047 0.137692 0.123416 3.59793 2.04535 3.04332 0.074422 -0.029826 0.060315 14.89724 2.04535 6.27058 -0.074422 -0.029826 -0.060315 24.51513 6.03835 6.32116 -0.074422 0.029826 -0.060315 13.21582 6.03835 3.09390 0.074422 0.029826 0.060315 21.90279 3.23664 2.78272 -0.000463 0.018486 0.016585 15.82815 3.23664 6.63234 0.000463 0.018486 -0.016585 6.21027 4.84706 6.58176 0.000463 -0.018486 -0.016585 12.28491 4.84706 2.73214 -0.000463 -0.018486 0.016585 12.76690 -0.00000 7.45461 0.055141 -0.000000 0.103138 5.72827 -0.00000 1.85929 -0.055141 -0.000000 -0.103138 11.83971 -0.00000 8.78833 0.207313 -0.000000 0.029254 6.65546 -0.00000 0.52557 -0.207313 -0.000000 -0.029254 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0484042132 eV energy without entropy= -689.0484042132 energy(sigma->0) = -689.04840421 d Force = 0.2494835E-01[ 0.200E-01, 0.299E-01] d Energy = 0.2496184E-01-0.135E-04 d Force = 0.1549871E+01[ 0.153E+01, 0.157E+01] d Ewald = 0.6671050E+00 0.883E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024962 1 .order -0.024984 -0.029979 -0.019989 (g-gl).g = 0.140E+00 g.g = 0.146E+00 gl.gl = 0.394E+00 g(Force) = 0.134E+00 g(Stress)= 0.113E-01 ortho =-0.442E-03 gamma = 0.35538 trial = 0.20600 opt step = 0.61818 (harmonic = 0.61818) maximal distance =0.01568114 next E = -689.068424 (d E = -0.04498) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.6410221E-02 (-0.7884189E+00) number of electron 560.0000043 magnetization augmentation part 35.1041759 magnetization free energy = -0.676213474860E+03 energy without entropy= -0.676213474860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.1573850E-01 (-0.1868163E-01) number of electron 560.0000043 magnetization augmentation part 35.0988760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9966 0.9966 free energy = -0.676229213356E+03 energy without entropy= -0.676229213356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.1378835E-02 (-0.3976647E-03) number of electron 560.0000043 magnetization augmentation part 35.0991056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4221 1.1072 1.7370 free energy = -0.676227834521E+03 energy without entropy= -0.676227834521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.2616615E-03 (-0.2484480E-03) number of electron 560.0000043 magnetization augmentation part 35.0993020 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4008 2.1542 1.0241 1.0241 free energy = -0.676227572859E+03 energy without entropy= -0.676227572859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.2351162E-04 (-0.3808713E-04) number of electron 560.0000043 magnetization augmentation part 35.0992627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3655 2.4314 1.0962 1.0962 0.8381 free energy = -0.676227596371E+03 energy without entropy= -0.676227596371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.4188762E-05 (-0.7382377E-05) number of electron 560.0000043 magnetization augmentation part 35.0992627 magnetization free energy = -0.676227600560E+03 energy without entropy= -0.676227600560E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge 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-0.170939 0.000000 0.026080 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0688759929 eV energy without entropy= -689.0688759929 energy(sigma->0) = -689.06887599 d Force = 0.2036712E-01[ 0.812E-03, 0.399E-01] d Energy = 0.2047178E-01-0.105E-03 d Force = 0.2953762E+01[ 0.286E+01, 0.305E+01] d Ewald = 0.1188534E+01 0.177E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.2342604E-01 (-0.2342177E+00) number of electron 560.0000046 magnetization augmentation part 35.1037607 magnetization free energy = -0.676251022410E+03 energy without entropy= -0.676251022410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.4215332E-02 (-0.5329198E-02) number of electron 560.0000046 magnetization augmentation part 35.0970174 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0069 1.0069 free energy = -0.676255237743E+03 energy without entropy= -0.676255237743E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.3270333E-03 (-0.1204042E-03) number of electron 560.0000046 magnetization augmentation part 35.0965674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3555 1.0806 1.6304 free energy = -0.676254910709E+03 energy without entropy= -0.676254910709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) : 0.7735523E-04 (-0.6232786E-04) number of electron 560.0000046 magnetization augmentation part 35.0977289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3738 2.1101 1.0057 1.0057 free energy = -0.676254833354E+03 energy without entropy= -0.676254833354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.9366559E-06 (-0.9388436E-05) number of electron 560.0000046 magnetization augmentation part 35.0977289 magnetization free energy = -0.676254834291E+03 energy without entropy= -0.676254834291E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8823 2 -34.8823 3 -34.6162 4 -34.6162 5 -34.4037 6 -34.4037 7 -34.4037 8 -34.4037 9 -38.6278 10 -38.9382 11 -38.3956 12 -38.3956 13 -38.2924 14 -38.2924 15 -38.2924 16 -38.2924 17 -94.6046 18 -94.6046 19 -94.6046 20 -94.6046 21 -94.4394 22 -94.4394 23 -94.4394 24 -94.4394 25 -93.6458 26 -93.6458 27 -93.3694 28 -93.3694 29 -93.0244 30 -93.0244 31 -93.0244 32 -93.0244 33 -74.0277 34 -74.0277 35 -74.0277 36 -74.0277 37 -74.1180 38 -74.1180 39 -74.1180 40 -74.1180 41 -74.1712 42 -74.1712 43 -74.1712 44 -74.1712 45 -74.2620 46 -74.2619 47 -74.2620 48 -74.2619 49 -74.1589 50 -74.1589 51 -74.1589 52 -74.1589 53 -74.2172 54 -74.2172 55 -74.2172 56 -74.2172 57 -74.2605 58 -74.2605 59 -74.2605 60 -74.2605 61 -73.8290 62 -73.8290 63 -73.8290 64 -73.8290 65 -75.7618 66 -75.7618 67 -75.1436 68 -75.1436 69 -74.8498 70 -74.8498 71 -74.8498 72 -74.8498 73 -74.3014 74 -74.3014 75 -74.3014 76 -74.3014 77 -74.6597 78 -74.6597 79 -74.6597 80 -74.6597 81 -74.6562 82 -74.6562 83 -74.6562 84 -74.6562 85 -75.1006 86 -75.1006 87 -38.8444 88 -38.8444 89 -39.6742 90 -39.6742 91 -37.6413 92 -37.6413 93 -39.3764 94 -39.3764 95 -37.9561 96 -37.9561 97 -37.9561 98 -37.9561 99 -38.4141 100 -38.4142 101 -38.4141 102 -38.4142 103 -37.5485 104 -37.5486 105 -37.5485 106 -37.5486 107 -38.1996 108 -38.1996 109 -38.1996 110 -38.1996 111 -38.2520 112 -38.2521 113 -38.2520 114 -38.2521 115 -38.4982 116 -38.4982 117 -38.4982 118 -38.4982 119 -38.2326 120 -38.2326 121 -38.2326 122 -38.2326 123 -37.8451 124 -37.8451 125 -37.8451 126 -37.8451 127 -38.4441 128 -38.4441 129 -38.5944 130 -38.5944 E-fermi : -0.0032 XC(G=0): -8.8456 alpha+bet : -8.2167 Fermi energy: -0.0031914425 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6202 2.00000 2 -27.6202 2.00000 3 -27.3711 2.00000 4 -27.3710 2.00000 5 -27.1598 2.00000 6 -27.1598 2.00000 7 -27.1517 2.00000 8 -27.1516 2.00000 9 -23.1601 2.00000 10 -23.1478 2.00000 11 -23.0908 2.00000 12 -23.0875 2.00000 13 -22.9730 2.00000 14 -22.9655 2.00000 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0.157324 -0.028616 8.50079 2.33357 7.86127 -0.109644 -0.157324 -0.028616 9.99398 2.33357 1.44523 0.109644 -0.157324 0.028616 19.17608 2.26460 6.13030 0.019152 -0.101654 0.092845 18.55732 2.26460 3.27078 -0.019152 -0.101654 -0.092845 8.93801 5.82263 3.22349 -0.019152 0.101654 -0.092845 9.55676 5.82263 6.08301 0.019152 0.101654 0.092845 3.51348 3.02535 3.14858 -0.063526 -0.023092 -0.001784 14.98129 3.02535 6.15792 0.063526 -0.023092 0.001784 24.60060 5.06188 6.20521 0.063526 0.023092 0.001784 13.13280 5.06188 3.19587 -0.063526 0.023092 -0.001784 11.84049 0.00000 7.80339 0.120500 0.000000 0.049875 6.65428 0.00000 1.50311 -0.120500 0.000000 -0.049875 1.63240 0.00000 2.27058 -0.042410 0.000000 0.024904 16.86237 0.00000 7.03592 0.042410 0.000000 -0.024904 0.19635 0.00000 2.94273 0.120700 0.000000 0.159087 18.29842 0.00000 6.36377 -0.120700 0.000000 -0.159087 10.50514 0.00000 7.15596 -0.220855 0.000000 -0.265983 7.98963 0.00000 2.15054 0.220855 0.000000 0.265983 8.94862 0.00000 7.49575 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1.72794 3.30102 0.007579 0.104647 0.019009 8.11372 6.35929 3.25373 0.007579 -0.104647 0.019009 10.38105 6.35929 6.05277 -0.007579 -0.104647 -0.019009 18.55921 1.73859 6.67998 -0.028511 -0.120506 0.124404 19.17419 1.73859 2.72110 0.028511 -0.120506 -0.124404 9.55488 6.34865 2.67381 0.028511 0.120506 -0.124404 8.93989 6.34865 6.63269 -0.028511 0.120506 0.124404 3.59857 2.04837 3.04445 0.089842 -0.064379 0.066771 14.89620 2.04837 6.26205 -0.089842 -0.064379 -0.066771 24.51552 6.03886 6.30934 -0.089842 0.064379 -0.066771 13.21788 6.03886 3.09174 0.089842 0.064379 0.066771 21.90426 3.23257 2.77460 -0.015403 0.044057 0.021502 15.82914 3.23257 6.62647 0.015403 0.044057 -0.021502 6.20983 4.85466 6.57919 0.015403 -0.044057 -0.021502 12.28494 4.85466 2.72731 -0.015403 -0.044057 0.021502 12.77384 0.00000 7.45238 -0.085800 0.000000 0.102752 5.72093 0.00000 1.85412 0.085800 0.000000 -0.102752 11.85057 0.00000 8.78711 0.149376 0.000000 -0.033394 6.64420 0.00000 0.51939 -0.149376 0.000000 0.033394 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0969061462 eV energy without entropy= -689.0969061462 energy(sigma->0) = -689.09690615 d Force = 0.2726789E-01[ 0.245E-01, 0.301E-01] d Energy = 0.2803015E-01-0.762E-03 d Force = 0.1993638E+01[ 0.198E+01, 0.201E+01] d Ewald = 0.1658730E+00 0.183E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028030 1 .order -0.027973 -0.030876 -0.025070 (g-gl).g = 0.147E+00 g.g = 0.150E+00 gl.gl = 0.146E+00 g(Force) = 0.146E+00 g(Stress)= 0.378E-02 ortho = 0.212E-02 gamma = 1.00648 trial = 0.20265 opt step = 0.81061 (harmonic = 1.07771) maximal distance =0.02508472 next E = -689.142130 (d E = -0.07325) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1225028E-01 (-0.2102169E+01) number of electron 560.0000053 magnetization augmentation part 35.1115290 magnetization free energy = -0.676267083630E+03 energy without entropy= -0.676267083630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.3762885E-01 (-0.4749353E-01) number of electron 560.0000052 magnetization augmentation part 35.0922980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0049 1.0049 free energy = -0.676304712477E+03 energy without entropy= -0.676304712477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.3025956E-02 (-0.1079758E-02) number of electron 560.0000052 magnetization augmentation part 35.0890388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3549 1.0822 1.6277 free energy = -0.676301686521E+03 energy without entropy= -0.676301686521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.6962306E-03 (-0.5717116E-03) number of electron 560.0000052 magnetization augmentation part 35.0918638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3821 2.1224 1.0119 1.0119 free energy = -0.676300990290E+03 energy without entropy= -0.676300990290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.2359932E-04 (-0.8568278E-04) number of electron 560.0000052 magnetization augmentation part 35.0924895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3444 2.3588 1.0936 1.0936 0.8315 free energy = -0.676301013890E+03 energy without entropy= -0.676301013890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.7823066E-05 (-0.2205340E-04) number of electron 560.0000052 magnetization augmentation part 35.0923889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 2.4313 1.1518 1.1518 0.9265 0.9265 free energy = -0.676301021713E+03 energy without entropy= -0.676301021713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6400 total energy-change (2. order) : 0.1053294E-04 (-0.1973767E-05) number of electron 560.0000052 magnetization augmentation part 35.0925990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4226 2.6254 1.7689 1.2672 0.8860 0.9940 0.9940 free energy = -0.676301011180E+03 energy without entropy= -0.676301011180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6144 total energy-change (2. order) : 0.4367786E-05 (-0.1506619E-05) number of electron 560.0000052 magnetization augmentation part 35.0925990 magnetization free energy = -0.676301006812E+03 energy without entropy= -0.676301006812E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8719 2 -34.8719 3 -34.6456 4 -34.6456 5 -34.4285 6 -34.4285 7 -34.4285 8 -34.4285 9 -38.6191 10 -39.0153 11 -38.4007 12 -38.4007 13 -38.3019 14 -38.3019 15 -38.3019 16 -38.3019 17 -94.6081 18 -94.6081 19 -94.6081 20 -94.6081 21 -94.4537 22 -94.4537 23 -94.4537 24 -94.4537 25 -93.6505 26 -93.6505 27 -93.3521 28 -93.3521 29 -93.0271 30 -93.0271 31 -93.0271 32 -93.0271 33 -74.0021 34 -74.0021 35 -74.0021 36 -74.0021 37 -74.1275 38 -74.1275 39 -74.1275 40 -74.1275 41 -74.2099 42 -74.2099 43 -74.2099 44 -74.2099 45 -74.2288 46 -74.2288 47 -74.2288 48 -74.2288 49 -74.2145 50 -74.2145 51 -74.2145 52 -74.2145 53 -74.2060 54 -74.2060 55 -74.2060 56 -74.2060 57 -74.2542 58 -74.2542 59 -74.2542 60 -74.2542 61 -73.8644 62 -73.8644 63 -73.8644 64 -73.8644 65 -75.7738 66 -75.7738 67 -75.1391 68 -75.1391 69 -74.8463 70 -74.8463 71 -74.8463 72 -74.8463 73 -74.3089 74 -74.3089 75 -74.3089 76 -74.3089 77 -74.6553 78 -74.6553 79 -74.6553 80 -74.6553 81 -74.6686 82 -74.6686 83 -74.6686 84 -74.6686 85 -75.1032 86 -75.1032 87 -38.8789 88 -38.8789 89 -39.6259 90 -39.6259 91 -37.6230 92 -37.6230 93 -39.3401 94 -39.3401 95 -37.9295 96 -37.9296 97 -37.9295 98 -37.9296 99 -38.4729 100 -38.4730 101 -38.4729 102 -38.4730 103 -37.5907 104 -37.5909 105 -37.5907 106 -37.5909 107 -38.1817 108 -38.1817 109 -38.1817 110 -38.1817 111 -38.2801 112 -38.2801 113 -38.2801 114 -38.2801 115 -38.4356 116 -38.4355 117 -38.4356 118 -38.4355 119 -38.2347 120 -38.2347 121 -38.2347 122 -38.2347 123 -37.8786 124 -37.8786 125 -37.8786 126 -37.8786 127 -38.4413 128 -38.4413 129 -38.5850 130 -38.5850 E-fermi : -0.0066 XC(G=0): -8.8429 alpha+bet : -8.2109 Fermi energy: -0.0066069734 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6097 2.00000 2 -27.6097 2.00000 3 -27.3999 2.00000 4 -27.3998 2.00000 5 -27.1835 2.00000 6 -27.1835 2.00000 7 -27.1753 2.00000 8 -27.1752 2.00000 9 -23.1470 2.00000 10 -23.1350 2.00000 11 -23.0770 2.00000 12 -23.0737 2.00000 13 -22.9888 2.00000 14 -22.9807 2.00000 15 -22.9310 2.00000 16 -22.9239 2.00000 17 -20.4626 2.00000 18 -20.4501 2.00000 19 -20.0666 2.00000 20 -20.0512 2.00000 21 -19.5775 2.00000 22 -19.5709 2.00000 23 -19.5005 2.00000 24 -19.4996 2.00000 25 -19.4866 2.00000 26 -19.4693 2.00000 27 -19.4476 2.00000 28 -19.4425 2.00000 29 -19.4304 2.00000 30 -19.3960 2.00000 31 -19.3954 2.00000 32 -19.3410 2.00000 33 -19.3239 2.00000 34 -19.3124 2.00000 35 -19.1258 2.00000 36 -19.1242 2.00000 37 -19.0316 2.00000 38 -19.0184 2.00000 39 -18.9137 2.00000 40 -18.9014 2.00000 41 -18.8875 2.00000 42 -18.8788 2.00000 43 -18.8775 2.00000 44 -18.8618 2.00000 45 -18.8509 2.00000 46 -18.8225 2.00000 47 -18.8099 2.00000 48 -18.7910 2.00000 49 -18.7889 2.00000 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2.72053 -0.104663 -0.067539 -0.017746 12.77811 0.00000 7.45085 -0.114437 0.000000 0.063579 5.71505 0.00000 1.84562 0.114437 0.000000 -0.063579 11.86315 0.00000 8.78438 0.084814 0.000000 -0.056408 6.63001 0.00000 0.51209 -0.084814 0.000000 0.056408 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1452141922 eV energy without entropy= -689.1452141922 energy(sigma->0) = -689.14521419 d Force = 0.4727430E-01[ 0.212E-01, 0.734E-01] d Energy = 0.4830805E-01-0.103E-02 d Force = 0.5769542E+01[ 0.561E+01, 0.593E+01] d Ewald = 0.2863474E+00 0.548E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.1845135E-02 (-0.3301825E+00) number of electron 560.0000052 magnetization augmentation part 35.0973152 magnetization free energy = -0.676299166044E+03 energy without entropy= -0.676299166044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.5886639E-02 (-0.7475808E-02) number of electron 560.0000052 magnetization augmentation part 35.0895090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0010 1.0010 free energy = -0.676305052683E+03 energy without entropy= -0.676305052683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.4863143E-03 (-0.1703155E-03) number of electron 560.0000052 magnetization augmentation part 35.0888332 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3616 1.0782 1.6450 free energy = -0.676304566369E+03 energy without entropy= -0.676304566369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.1154305E-03 (-0.9341319E-04) number of electron 560.0000052 magnetization augmentation part 35.0901571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3679 2.0971 1.0034 1.0034 free energy = -0.676304450938E+03 energy without entropy= -0.676304450938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.8055576E-06 (-0.1389179E-04) number of electron 560.0000052 magnetization augmentation part 35.0903524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3369 2.3337 1.0891 1.0891 0.8357 free energy = -0.676304451744E+03 energy without entropy= -0.676304451744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8256 total energy-change (2. order) : 0.7943891E-07 (-0.3652790E-05) number of electron 560.0000052 magnetization augmentation part 35.0903524 magnetization free energy = -0.676304451665E+03 energy without entropy= -0.676304451665E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8680 2 -34.8680 3 -34.6566 4 -34.6566 5 -34.4376 6 -34.4376 7 -34.4376 8 -34.4376 9 -38.6161 10 -39.0452 11 -38.4028 12 -38.4028 13 -38.3057 14 -38.3057 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6.35769 2.64363 -0.106729 -0.037194 0.015721 8.94321 6.35769 6.64886 0.106729 -0.037194 -0.015721 3.60117 2.05031 3.04754 0.078799 -0.027382 0.070115 14.89135 2.05031 6.24495 -0.078799 -0.027382 -0.070115 24.51360 6.04078 6.28400 -0.078799 0.027382 -0.070115 13.22343 6.04078 3.08659 0.078799 0.027382 0.070115 21.90785 3.22750 2.75688 -0.140034 0.076720 -0.033589 15.82918 3.22750 6.61370 0.140034 0.076720 0.033589 6.20693 4.86359 6.57466 0.140034 -0.076720 0.033589 12.28559 4.86359 2.71784 -0.140034 -0.076720 -0.033589 12.77981 0.00000 7.45024 -0.125595 -0.000000 0.047827 5.71272 0.00000 1.84225 0.125595 -0.000000 -0.047827 11.86814 0.00000 8.78329 0.058953 -0.000000 -0.066010 6.62438 0.00000 0.50920 -0.058953 -0.000000 0.066010 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1493866169 eV energy without entropy= -689.1493866169 energy(sigma->0) = -689.14938662 d Force = 0.4199312E-02[-0.647E-05, 0.841E-02] d Energy = 0.4172425E-02 0.269E-04 d Force = 0.2198799E+01[ 0.217E+01, 0.222E+01] d Ewald = 0.2412681E-01 0.217E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.1865503E-01 (-0.2009162E+00) number of electron 560.0000050 magnetization augmentation part 35.0945132 magnetization free energy = -0.676323106773E+03 energy without entropy= -0.676323106773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.3776507E-02 (-0.4559883E-02) number of electron 560.0000050 magnetization augmentation part 35.0913591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0098 1.0098 free energy = -0.676326883281E+03 energy without entropy= -0.676326883281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.3019918E-03 (-0.8668222E-04) number of electron 560.0000050 magnetization augmentation part 35.0917550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 1.0812 1.8139 free energy = -0.676326581289E+03 energy without entropy= -0.676326581289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.7343166E-04 (-0.6249204E-04) number of electron 560.0000050 magnetization augmentation part 35.0928842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3839 2.0983 1.0268 1.0268 free energy = -0.676326507857E+03 energy without entropy= -0.676326507857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.1269123E-05 (-0.1028780E-04) number of electron 560.0000050 magnetization augmentation part 35.0926648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3403 2.2942 1.1125 1.1125 0.8419 free energy = -0.676326509126E+03 energy without entropy= -0.676326509126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7808 total energy-change (2. order) : 0.9010619E-06 (-0.2444608E-05) number of electron 560.0000050 magnetization augmentation part 35.0926648 magnetization free energy = -0.676326508225E+03 energy without entropy= -0.676326508225E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8699 2 -34.8699 3 -34.6562 4 -34.6562 5 -34.4445 6 -34.4445 7 -34.4445 8 -34.4445 9 -38.6324 10 -39.0328 11 -38.4081 12 -38.4081 13 -38.3102 14 -38.3102 15 -38.3102 16 -38.3102 17 -94.6119 18 -94.6119 19 -94.6119 20 -94.6119 21 -94.4612 22 -94.4612 23 -94.4612 24 -94.4612 25 -93.6489 26 -93.6489 27 -93.3414 28 -93.3414 29 -93.0274 30 -93.0274 31 -93.0274 32 -93.0274 33 -73.9995 34 -73.9995 35 -73.9995 36 -73.9995 37 -74.1261 38 -74.1261 39 -74.1261 40 -74.1261 41 -74.2270 42 -74.2270 43 -74.2270 44 -74.2270 45 -74.2252 46 -74.2252 47 -74.2252 48 -74.2252 49 -74.2206 50 -74.2206 51 -74.2206 52 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XC(G=0): -8.8413 alpha+bet : -8.2077 Fermi energy: -0.0048675508 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6077 2.00000 2 -27.6077 2.00000 3 -27.4103 2.00000 4 -27.4102 2.00000 5 -27.1989 2.00000 6 -27.1989 2.00000 7 -27.1907 2.00000 8 -27.1906 2.00000 9 -23.1463 2.00000 10 -23.1343 2.00000 11 -23.0759 2.00000 12 -23.0727 2.00000 13 -22.9930 2.00000 14 -22.9848 2.00000 15 -22.9349 2.00000 16 -22.9277 2.00000 17 -20.4559 2.00000 18 -20.4437 2.00000 19 -20.0704 2.00000 20 -20.0551 2.00000 21 -19.5817 2.00000 22 -19.5753 2.00000 23 -19.5082 2.00000 24 -19.5078 2.00000 25 -19.4861 2.00000 26 -19.4731 2.00000 27 -19.4464 2.00000 28 -19.4408 2.00000 29 -19.4346 2.00000 30 -19.4010 2.00000 31 -19.3883 2.00000 32 -19.3463 2.00000 33 -19.3214 2.00000 34 -19.3155 2.00000 35 -19.1396 2.00000 36 -19.1375 2.00000 37 -19.0350 2.00000 38 -19.0316 2.00000 39 -18.9110 2.00000 40 -18.8964 2.00000 41 -18.8950 2.00000 42 -18.8772 2.00000 43 -18.8734 2.00000 44 -18.8704 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2.79945 6.05504 0.139469 0.083486 0.126115 14.94413 2.79945 3.23420 -0.139469 0.083486 -0.126115 24.56623 5.29265 3.27158 -0.139469 -0.083486 -0.126115 13.16861 5.29265 6.09242 0.139469 -0.083486 0.126115 19.61358 5.76759 1.48883 -0.065456 0.130121 0.026977 18.12126 5.76759 7.87517 0.065456 0.130121 -0.026977 8.49915 2.32451 7.83779 0.065456 -0.130121 -0.026977 9.99148 2.32451 1.45145 -0.065456 -0.130121 0.026977 19.17174 2.26562 6.12557 -0.222990 -0.140083 0.189296 18.56310 2.26562 3.23843 0.222990 -0.140083 -0.189296 8.94099 5.82648 3.20105 0.222990 0.140083 -0.189296 9.54964 5.82648 6.08819 -0.222990 0.140083 0.189296 3.50541 3.02739 3.15213 0.059652 -0.091145 0.007040 14.98522 3.02739 6.13711 -0.059652 -0.091145 -0.007040 24.60733 5.06471 6.17449 -0.059652 0.091145 -0.007040 13.12751 5.06471 3.18951 0.059652 0.091145 0.007040 11.84550 0.00000 7.79778 0.169839 -0.000000 0.086618 6.64513 0.00000 1.49145 -0.169839 0.000000 -0.086618 1.63208 0.00000 2.27998 0.133080 0.000000 -0.011412 16.85855 0.00000 7.00925 -0.133080 0.000000 0.011412 0.21795 0.00000 2.97122 0.148228 -0.000000 -0.026495 18.27268 0.00000 6.31802 -0.148228 0.000000 0.026495 10.49752 0.00000 7.14314 -0.311288 -0.000000 -0.230111 7.99311 0.00000 2.14610 0.311288 0.000000 0.230111 8.93482 0.00000 7.48738 0.026045 -0.000000 -0.072965 9.55581 0.00000 1.80186 -0.026045 0.000000 0.072965 4.22135 2.46338 6.72338 -0.053321 0.073590 -0.029417 14.26928 2.46338 2.56586 0.053321 0.073590 0.029417 23.89138 5.62872 2.60324 0.053321 -0.073590 0.029417 13.84346 5.62872 6.76076 -0.053321 -0.073590 -0.029417 3.03299 2.00423 5.79558 -0.174980 -0.116669 -0.102302 15.45764 2.00423 3.49366 0.174980 -0.116669 0.102302 25.07975 6.08787 3.53104 0.174980 0.116669 0.102302 12.65509 6.08787 5.83296 -0.174980 0.116669 -0.102302 20.59193 5.92775 1.42519 0.017728 0.002290 0.029217 17.14290 5.92775 7.93881 -0.017728 0.002290 -0.029217 7.52080 2.16434 7.90143 -0.017728 -0.002290 -0.029217 10.96983 2.16434 1.38781 0.017728 -0.002290 0.029217 19.26550 6.37957 2.17288 0.120351 0.064583 0.049877 18.46934 6.37957 7.19111 -0.120351 0.064583 -0.049877 8.84723 1.71253 7.15373 -0.120351 -0.064583 -0.049877 9.64340 1.71253 2.13550 0.120351 -0.064583 0.049877 19.99429 1.73398 6.08438 0.141849 0.026605 -0.047507 17.74054 1.73398 3.27962 -0.141849 0.026605 0.047507 8.11844 6.35812 3.24224 -0.141849 -0.026605 0.047507 10.37219 6.35812 6.04700 0.141849 -0.026605 -0.047507 18.56579 1.73254 6.68921 0.082958 0.011848 0.008170 19.16905 1.73254 2.67479 -0.082958 0.011848 -0.008170 9.54695 6.35956 2.63741 -0.082958 -0.011848 -0.008170 8.94368 6.35956 6.65183 0.082958 -0.011848 0.008170 3.60179 2.05064 3.04836 0.074095 -0.033147 0.066670 14.88884 2.05064 6.24088 -0.074095 -0.033147 -0.066670 24.51095 6.04146 6.27826 -0.074095 0.033147 -0.066670 13.22389 6.04146 3.08574 0.074095 0.033147 0.066670 21.90624 3.22689 2.75303 -0.127780 0.069799 -0.023782 15.82860 3.22689 6.61097 0.127780 0.069799 0.023782 6.20649 4.86521 6.57359 0.127780 -0.069799 0.023782 12.28414 4.86521 2.71565 -0.127780 -0.069799 -0.023782 12.77948 0.00000 7.44971 -0.088526 -0.000000 0.028586 5.71115 0.00000 1.83953 0.088526 0.000000 -0.028586 11.87111 0.00000 8.78184 0.046427 0.000000 -0.043768 6.61952 0.00000 0.50740 -0.046427 0.000000 0.043768 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1727481639 eV energy without entropy= -689.1727481639 energy(sigma->0) = -689.17274816 d Force = 0.2321387E-01[ 0.212E-01, 0.252E-01] d Energy = 0.2336155E-01-0.148E-03 d Force = 0.9284759E+00[ 0.911E+00, 0.946E+00] d Ewald =-0.6141472E-01 0.990E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023362 1 .order -0.023310 -0.025350 -0.021270 (g-gl).g = 0.280E+00 g.g = 0.273E+00 gl.gl = 0.150E+00 g(Force) = 0.270E+00 g(Stress)= 0.281E-02 ortho =-0.888E-03 gamma = 1.86609 trial = 0.09346 opt step = 0.37384 (harmonic = 0.58065) maximal distance =0.02250147 next E = -689.216224 (d E = -0.06684) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1140164E-01 (-0.1805346E+01) number of electron 560.0000032 magnetization augmentation part 35.1058107 magnetization free energy = -0.676337910768E+03 energy without entropy= -0.676337910768E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.3363253E-01 (-0.4060267E-01) number of electron 560.0000032 magnetization augmentation part 35.0971248 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0074 1.0074 free energy = -0.676371543298E+03 energy without entropy= -0.676371543298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.2778952E-02 (-0.7715649E-03) number of electron 560.0000032 magnetization augmentation part 35.0966818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4471 1.0841 1.8101 free energy = -0.676368764347E+03 energy without entropy= -0.676368764347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.6857388E-03 (-0.5633104E-03) number of electron 560.0000032 magnetization augmentation part 35.0993580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 2.1006 1.0317 1.0317 free energy = -0.676368078608E+03 energy without entropy= -0.676368078608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.2044137E-04 (-0.9477842E-04) number of electron 560.0000032 magnetization augmentation part 35.0988372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3390 2.2951 1.1150 1.1150 0.8309 free energy = -0.676368099049E+03 energy without entropy= -0.676368099049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.3562483E-05 (-0.2226068E-04) number of electron 560.0000032 magnetization augmentation part 35.0986172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3139 2.3369 1.1038 1.1038 1.0126 1.0126 free energy = -0.676368095487E+03 energy without entropy= -0.676368095487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) : 0.1106947E-04 (-0.2393340E-05) number of electron 560.0000032 magnetization augmentation part 35.0987702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3877 2.5581 1.7971 1.0022 1.0022 1.1405 0.8263 free energy = -0.676368084417E+03 energy without entropy= -0.676368084417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6112 total energy-change (2. order) : 0.5448659E-05 (-0.1105598E-05) number of electron 560.0000032 magnetization augmentation part 35.0987702 magnetization free energy = -0.676368078969E+03 energy without entropy= -0.676368078969E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8782 2 -34.8782 3 -34.6509 4 -34.6509 5 -34.4644 6 -34.4644 7 -34.4644 8 -34.4644 9 -38.6886 10 -38.9867 11 -38.4264 12 -38.4264 13 -38.3240 14 -38.3240 15 -38.3240 16 -38.3240 17 -94.6224 18 -94.6225 19 -94.6224 20 -94.6225 21 -94.4650 22 -94.4650 23 -94.4650 24 -94.4650 25 -93.6378 26 -93.6378 27 -93.3293 28 -93.3293 29 -93.0264 30 -93.0264 31 -93.0264 32 -93.0264 33 -74.0238 34 -74.0238 35 -74.0238 36 -74.0238 37 -74.1152 38 -74.1152 39 -74.1152 40 -74.1152 41 -74.2348 42 -74.2348 43 -74.2348 44 -74.2348 45 -74.2543 46 -74.2543 47 -74.2543 48 -74.2543 49 -74.1670 50 -74.1670 51 -74.1670 52 -74.1670 53 -74.2258 54 -74.2258 55 -74.2258 56 -74.2258 57 -74.2805 58 -74.2805 59 -74.2805 60 -74.2805 61 -73.9023 62 -73.9023 63 -73.9023 64 -73.9023 65 -75.7206 66 -75.7206 67 -75.1973 68 -75.1973 69 -74.8451 70 -74.8451 71 -74.8451 72 -74.8451 73 -74.3374 74 -74.3374 75 -74.3374 76 -74.3374 77 -74.6361 78 -74.6360 79 -74.6361 80 -74.6360 81 -74.6849 82 -74.6849 83 -74.6849 84 -74.6849 85 -75.0744 86 -75.0744 87 -38.7999 88 -38.7999 89 -39.5761 90 -39.5761 91 -37.7896 92 -37.7896 93 -39.3376 94 -39.3376 95 -37.9504 96 -37.9505 97 -37.9504 98 -37.9505 99 -38.4820 100 -38.4821 101 -38.4820 102 -38.4821 103 -37.6717 104 -37.6718 105 -37.6717 106 -37.6718 107 -38.1917 108 -38.1917 109 -38.1917 110 -38.1917 111 -38.2559 112 -38.2558 113 -38.2559 114 -38.2558 115 -38.4155 116 -38.4155 117 -38.4155 118 -38.4155 119 -38.2475 120 -38.2475 121 -38.2475 122 -38.2475 123 -37.8884 124 -37.8883 125 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0.056036 21.90141 3.22506 2.74146 -0.091854 0.048781 0.004673 15.82683 3.22506 6.60277 0.091854 0.048781 -0.004673 6.20519 4.87007 6.57040 0.091854 -0.048781 -0.004673 12.27977 4.87007 2.70908 -0.091854 -0.048781 0.004673 12.77850 0.00000 7.44812 0.026478 -0.000000 -0.031178 5.70646 0.00000 1.83136 -0.026478 -0.000000 0.031178 11.88001 0.00000 8.77747 0.009499 -0.000000 0.022298 6.60495 0.00000 0.50201 -0.009499 -0.000000 -0.022298 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2179898476 eV energy without entropy= -689.2179898476 energy(sigma->0) = -689.21798985 d Force = 0.4512219E-01[ 0.267E-01, 0.636E-01] d Energy = 0.4524168E-01-0.119E-03 d Force = 0.2570717E+01[ 0.241E+01, 0.273E+01] d Ewald =-0.3952100E+00 0.297E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1482777E+00 (-0.7200256E+01) number of electron 560.0000010 magnetization augmentation part 35.1265991 magnetization free energy = -0.676219806700E+03 energy without entropy= -0.676219806700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1338357E+00 (-0.1607759E+00) number of electron 560.0000010 magnetization augmentation part 35.1121521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0032 1.0032 free energy = -0.676353642366E+03 energy without entropy= -0.676353642366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.1127612E-01 (-0.3074596E-02) number of electron 560.0000010 magnetization augmentation part 35.1065007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4371 1.0919 1.7822 free energy = -0.676342366251E+03 energy without entropy= -0.676342366251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.2824617E-02 (-0.2214700E-02) number of electron 560.0000010 magnetization augmentation part 35.1096261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3907 2.0925 1.0398 1.0398 free energy = -0.676339541634E+03 energy without entropy= -0.676339541634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.9208071E-04 (-0.3720995E-03) number of electron 560.0000010 magnetization augmentation part 35.1090643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3448 2.3130 1.1222 1.1222 0.8221 free energy = -0.676339633715E+03 energy without entropy= -0.676339633715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) : 0.1206754E-05 (-0.8618237E-04) number of electron 560.0000010 magnetization augmentation part 35.1086834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3157 2.3432 1.1046 1.1046 1.0130 1.0130 free energy = -0.676339632508E+03 energy without entropy= -0.676339632508E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.4245449E-04 (-0.9755629E-05) number of electron 560.0000010 magnetization augmentation part 35.1090233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3820 2.5586 1.7567 1.0042 1.0042 1.1564 0.8116 free energy = -0.676339590054E+03 energy without entropy= -0.676339590054E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.1830972E-04 (-0.4793168E-05) number of electron 560.0000010 magnetization augmentation part 35.1090656 magnetization eigenvalues of (default mixing * 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-0.155548 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1957045033 eV energy without entropy= -689.1957045033 energy(sigma->0) = -689.19570450 d Force =-0.2148559E-01[-0.963E-01, 0.533E-01] d Energy =-0.2228534E-01 0.800E-03 d Force = 0.4175098E+01[ 0.353E+01, 0.482E+01] d Ewald =-0.1742809E+01 0.592E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1590261E-01 (-0.3024441E+01) number of electron 560.0000016 magnetization augmentation part 35.0998788 magnetization free energy = -0.676323669133E+03 energy without entropy= -0.676323669133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.5723297E-01 (-0.6997096E-01) number of electron 560.0000016 magnetization augmentation part 35.1136748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9962 0.9962 free energy = -0.676380902104E+03 energy without entropy= -0.676380902104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.4768606E-02 (-0.1334915E-02) number of electron 560.0000016 magnetization augmentation part 35.1079242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4249 1.0738 1.7759 free energy = -0.676376133498E+03 energy without entropy= -0.676376133498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.1060654E-02 (-0.9984597E-03) number of electron 560.0000016 magnetization augmentation part 35.1019167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 2.0459 1.0306 1.0306 free energy = -0.676375072844E+03 energy without entropy= -0.676375072844E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.3898356E-04 (-0.1628602E-03) number of electron 560.0000016 magnetization augmentation part 35.1030614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3356 2.2672 1.1099 1.1099 0.8554 free energy = -0.676375111828E+03 energy without entropy= -0.676375111828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.1094856E-04 (-0.3910607E-04) number of electron 560.0000016 magnetization augmentation part 35.1030934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3218 2.3264 1.1094 1.1094 1.0320 1.0320 free energy = -0.676375122776E+03 energy without entropy= -0.676375122776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) : 0.1337967E-04 (-0.3950263E-05) number of electron 560.0000016 magnetization augmentation part 35.1030602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 2.5507 1.8315 1.0199 1.0199 1.0975 0.8285 free energy = -0.676375109396E+03 energy without entropy= -0.676375109396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) : 0.4280744E-05 (-0.1796133E-05) number of electron 560.0000016 magnetization augmentation part 35.1030602 magnetization free energy = -0.676375105116E+03 energy without entropy= -0.676375105116E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8854 2 -34.8854 3 -34.6457 4 -34.6457 5 -34.4796 6 -34.4796 7 -34.4796 8 -34.4796 9 -38.7312 10 -38.9502 11 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3104023 Edisp (eV): -12.85226 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1202.32982 1202.32982 1202.32982 Ewald -5422.65510 -8076.23074 -8192.80050 0.00000 0.00000 303.83164 Hartree 5603.83389 3891.97089 4048.11198 0.00002 -0.00001 256.76296 E(xc) -2511.22473 -2516.90297 -2517.38761 0.00022 0.00000 0.61753 Local -8436.23923 -4303.36457 -4360.65934 0.00195 0.00005 -570.63545 n-local -693.17150 -701.03624 -705.33657 0.01413 -0.00648 -0.84523 augment 151.63871 165.75192 165.59388 -0.00023 -0.00010 1.51682 Kinetic 10116.80218 10350.20223 10373.44328 0.04521 -0.00229 9.03938 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.83621 -13.00835 -13.97254 -0.00000 0.00000 0.03950 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2273634811 eV energy without entropy= -689.2273634811 energy(sigma->0) = -689.22736348 d Force = 0.3094985E-01[-0.512E-03, 0.624E-01] d Energy = 0.3165898E-01-0.709E-03 d Force =-0.2572970E+01[-0.284E+01,-0.230E+01] d Ewald = 0.1269728E+01-0.384E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1807881E-01 (-0.2834877E+00) number of electron 560.0000010 magnetization augmentation part 35.0979306 magnetization free energy = -0.676393188209E+03 energy without entropy= -0.676393188209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.5081875E-02 (-0.6619687E-02) number of electron 560.0000010 magnetization augmentation part 35.0983396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0182 1.0182 free energy = -0.676398270085E+03 energy without entropy= -0.676398270085E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.5436440E-03 (-0.1897087E-03) number of electron 560.0000010 magnetization augmentation part 35.1010257 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3155 1.0472 1.5838 free energy = -0.676397726441E+03 energy without entropy= -0.676397726441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1055954E-03 (-0.9977888E-04) number of electron 560.0000010 magnetization augmentation part 35.1017997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3893 2.1554 1.0062 1.0062 free energy = -0.676397620845E+03 energy without entropy= -0.676397620845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9376 total energy-change (2. order) : 0.6279843E-05 (-0.1602821E-04) number of electron 560.0000010 magnetization augmentation part 35.1012648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3423 2.3614 1.0927 1.0927 0.8223 free energy = -0.676397614566E+03 energy without entropy= -0.676397614566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.6570845E-06 (-0.4273124E-05) number of electron 560.0000010 magnetization augmentation part 35.1012648 magnetization free energy = -0.676397615223E+03 energy without entropy= -0.676397615223E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8831 2 -34.8831 3 -34.6531 4 -34.6531 5 -34.4760 6 -34.4760 7 -34.4760 8 -34.4760 9 -38.7222 10 -38.9805 11 -38.4386 12 -38.4386 13 -38.3340 14 -38.3340 15 -38.3340 16 -38.3340 17 -94.6257 18 -94.6257 19 -94.6257 20 -94.6257 21 -94.4739 22 -94.4739 23 -94.4739 24 -94.4739 25 -93.6281 26 -93.6281 27 -93.3274 28 -93.3274 29 -93.0267 30 -93.0267 31 -93.0267 32 -93.0267 33 -74.0366 34 -74.0366 35 -74.0366 36 -74.0366 37 -74.1200 38 -74.1200 39 -74.1200 40 -74.1200 41 -74.2238 42 -74.2238 43 -74.2238 44 -74.2238 45 -74.2723 46 -74.2723 47 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-0.032054 0.014242 0.037254 15.82400 3.22333 6.59373 0.032054 0.014242 -0.037254 6.20388 4.87493 6.56655 0.032054 -0.014242 -0.037254 12.27319 4.87493 2.70236 -0.032054 -0.014242 0.037254 12.77726 0.00000 7.44563 0.116992 -0.000000 -0.079398 5.69981 0.00000 1.82327 -0.116992 -0.000000 0.079398 11.88841 0.00000 8.77321 -0.026147 -0.000000 0.089038 6.58866 0.00000 0.49570 0.026147 -0.000000 -0.089038 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2531083504 eV energy without entropy= -689.2531083504 energy(sigma->0) = -689.25310835 d Force = 0.2567495E-01[ 0.210E-01, 0.303E-01] d Energy = 0.2574487E-01-0.699E-04 d Force = 0.1341487E+01[ 0.132E+01, 0.136E+01] d Ewald = 0.1362428E+01-0.209E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025745 1 .order -0.025758 -0.030392 -0.021123 (g-gl).g = 0.153E+00 g.g = 0.161E+00 gl.gl = 0.273E+00 g(Force) = 0.160E+00 g(Stress)= 0.114E-02 ortho = 0.444E-04 gamma = 0.56172 trial = 0.18895 opt step = 0.61952 (harmonic = 0.61952) maximal distance =0.02198908 next E = -689.277190 (d E = -0.04983) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.5966271E-02 (-0.1470604E+01) number of electron 560.0000005 magnetization augmentation part 35.0901387 magnetization free energy = -0.676391648294E+03 energy without entropy= -0.676391648294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.2622994E-01 (-0.3415954E-01) number of electron 560.0000005 magnetization augmentation part 35.0916806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0248 1.0248 free energy = -0.676417878235E+03 energy without entropy= -0.676417878235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.2820613E-02 (-0.9717083E-03) number of electron 560.0000005 magnetization augmentation part 35.0968139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 1.0441 1.5909 free energy = -0.676415057621E+03 energy without entropy= -0.676415057621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.5409572E-03 (-0.5078784E-03) number of electron 560.0000005 magnetization augmentation part 35.0981436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3941 2.1652 1.0086 1.0086 free energy = -0.676414516664E+03 energy without entropy= -0.676414516664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.2772940E-04 (-0.8230541E-04) number of electron 560.0000005 magnetization augmentation part 35.0969301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3417 2.3593 1.0953 1.0953 0.8171 free energy = -0.676414488935E+03 energy without entropy= -0.676414488935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.2782974E-05 (-0.2181258E-04) number of electron 560.0000005 magnetization augmentation part 35.0967735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3592 2.4675 1.2255 1.2255 0.9388 0.9388 free energy = -0.676414491718E+03 energy without entropy= -0.676414491718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7904 total energy-change (2. order) : 0.1858051E-04 (-0.2474072E-05) number of electron 560.0000005 magnetization augmentation part 35.0965657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4486 2.6211 2.0036 1.1444 0.9220 1.0002 1.0002 free energy = -0.676414473137E+03 energy without entropy= -0.676414473137E+03 -------------------------------------------------------------------------------------------------------- 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0.231E+02 0.703E+01 0.847E-21 -.286E+01 -.175E-02 0.429E-07 0.889E-04 0.584E+01 -.983E-06 -.784E+02 -.576E+01 -.283E-12 0.867E+02 -.139E+00 0.000E+00 -.814E+01 0.138E-02 0.255E-07 0.491E-03 -.584E+01 0.983E-06 0.784E+02 0.576E+01 0.281E-12 -.867E+02 0.139E+00 0.000E+00 0.814E+01 -.138E-02 -.255E-07 -.491E-03 ----------------------------------------------------------------------------------------------- -.104E-09 -.106E-09 -.734E-10 0.388E-12 -.343E-12 0.384E-12 0.143E-13 -.511E-14 -.888E-14 0.398E-11 0.381E-11 0.104E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.09733 0.00000 3.92652 -0.005989 0.000000 0.011647 5.37085 0.00000 5.33393 0.005989 0.000000 -0.011647 3.06257 0.00000 8.59249 -0.091275 0.000000 -0.034819 15.40560 0.00000 0.66797 0.091275 0.000000 0.034819 22.33114 5.01873 7.84732 -0.034038 -0.009059 -0.009777 15.37182 5.01873 1.45988 0.034038 -0.009059 0.009777 5.75443 3.08179 1.43651 0.034038 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2.05157 6.20362 -0.013625 -0.047291 -0.022056 24.47791 6.04894 6.22699 -0.013625 0.047291 -0.022056 13.22505 6.04894 3.08021 0.013625 0.047291 0.022056 21.88258 3.22231 2.72093 0.047247 -0.030108 0.066746 15.82038 3.22231 6.58627 -0.047247 -0.030108 -0.066746 6.20298 4.87820 6.56290 -0.047247 0.030108 -0.066746 12.26519 4.87820 2.69755 0.047247 0.030108 0.066746 12.77601 0.00000 7.44255 0.128168 0.000000 -0.087925 5.69216 0.00000 1.81791 -0.128168 0.000000 0.087925 11.89331 0.00000 8.77055 -0.048777 0.000000 0.132046 6.57486 0.00000 0.48990 0.048777 0.000000 -0.132046 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2772210032 eV energy without entropy= -689.2772210032 energy(sigma->0) = -689.27722100 d Force = 0.2392829E-01[-0.751E-04, 0.479E-01] d Energy = 0.2411265E-01-0.184E-03 d Force = 0.2890765E+01[ 0.277E+01, 0.301E+01] d Ewald = 0.2946595E+01-0.558E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1390686E-01 (-0.4536634E+00) number of electron 560.0000005 magnetization augmentation part 35.0819567 magnetization free energy = -0.676428380002E+03 energy without entropy= -0.676428380002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.7469542E-02 (-0.1062698E-01) number of electron 560.0000005 magnetization augmentation part 35.0904847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0120 1.0120 free energy = -0.676435849544E+03 energy without entropy= -0.676435849544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.8963304E-03 (-0.3508612E-03) number of electron 560.0000005 magnetization augmentation part 35.0952924 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3178 1.0401 1.5955 free energy = -0.676434953213E+03 energy without entropy= -0.676434953213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.1234087E-03 (-0.1737809E-03) number of electron 560.0000005 magnetization augmentation part 35.0957975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3443 2.0430 0.9949 0.9949 free energy = -0.676434829804E+03 energy without entropy= -0.676434829804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9344 total energy-change (2. order) : 0.5535599E-05 (-0.2337424E-04) number of electron 560.0000005 magnetization augmentation part 35.0945486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3566 2.3691 1.1042 1.1042 0.8488 free energy = -0.676434824269E+03 energy without entropy= -0.676434824269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.8992494E-05 (-0.8038328E-05) number of electron 560.0000005 magnetization augmentation part 35.0945486 magnetization free energy = -0.676434833261E+03 energy without entropy= -0.676434833261E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8765 2 -34.8765 3 -34.6721 4 -34.6721 5 -34.4760 6 -34.4760 7 -34.4760 8 -34.4760 9 -38.6946 10 -39.0394 11 -38.4290 12 -38.4290 13 -38.3348 14 -38.3348 15 -38.3348 16 -38.3348 17 -94.6151 18 -94.6151 19 -94.6151 20 -94.6151 21 -94.4904 22 -94.4904 23 -94.4904 24 -94.4904 25 -93.6224 26 -93.6224 27 -93.3351 28 -93.3351 29 -93.0298 30 -93.0298 31 -93.0298 32 -93.0298 33 -74.0535 34 -74.0535 35 -74.0535 36 -74.0535 37 -74.1366 38 -74.1366 39 -74.1366 40 -74.1366 41 -74.1935 42 -74.1935 43 -74.1935 44 -74.1935 45 -74.2757 46 -74.2757 47 -74.2757 48 -74.2757 49 -74.2409 50 -74.2409 51 -74.2409 52 -74.2409 53 -74.2424 54 -74.2424 55 -74.2424 56 -74.2424 57 -74.2769 58 -74.2769 59 -74.2769 60 -74.2769 61 -73.8855 62 -73.8855 63 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0.008346 0.047331 18.40786 6.39973 7.09831 -0.068254 0.008346 -0.047331 8.79328 1.70081 7.07721 -0.068254 -0.008346 -0.047331 9.66733 1.70081 2.17860 0.068254 -0.008346 0.047331 19.96655 1.74862 6.05148 0.034785 0.029903 -0.046633 17.72323 1.74862 3.24654 -0.034785 0.029903 0.046633 8.10864 6.35192 3.22543 -0.034785 -0.029903 0.046633 10.35196 6.35192 6.03038 0.034785 -0.029903 -0.046633 18.55661 1.71739 6.70898 0.042446 -0.082269 0.061011 19.13317 1.71739 2.58904 -0.042446 -0.082269 -0.061011 9.51858 6.38315 2.56794 -0.042446 0.082269 -0.061011 8.94202 6.38315 6.68788 0.042446 0.082269 0.061011 3.60819 2.05050 3.05863 -0.005473 -0.022934 0.012499 14.85242 2.05050 6.19718 0.005473 -0.022934 -0.012499 24.46700 6.05004 6.21829 0.005473 0.022934 -0.012499 13.22277 6.05004 3.07973 -0.005473 0.022934 0.012499 21.87425 3.22100 2.71659 0.023620 -0.040622 0.046240 15.81552 3.22100 6.58143 -0.023620 -0.040622 -0.046240 6.20094 4.87953 6.56032 -0.023620 0.040622 -0.046240 12.25967 4.87953 2.69549 0.023620 0.040622 0.046240 12.77467 0.00000 7.43988 0.093275 -0.000000 -0.074262 5.68593 0.00000 1.81593 -0.093275 0.000000 0.074262 11.89341 0.00000 8.77051 -0.056914 0.000000 0.087231 6.56720 0.00000 0.48530 0.056914 0.000000 -0.087231 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3060833309 eV energy without entropy= -689.3060833309 energy(sigma->0) = -689.30608333 d Force = 0.2827464E-01[ 0.206E-01, 0.359E-01] d Energy = 0.2886233E-01-0.588E-03 d Force = 0.2828244E+01[ 0.278E+01, 0.287E+01] d Ewald = 0.4504322E+01-0.168E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.028862 1 .order -0.028772 -0.036581 -0.020962 (g-gl).g = 0.165E+00 g.g = 0.166E+00 gl.gl = 0.161E+00 g(Force) = 0.164E+00 g(Stress)= 0.244E-02 ortho = 0.403E-03 gamma = 1.02579 trial = 0.21966 opt step = 0.49308 (harmonic = 0.51447) maximal distance =0.02072202 next E = -689.319305 (d E = -0.04208) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.6483793E-02 (-0.7024410E+00) number of electron 560.0000004 magnetization augmentation part 35.0758734 magnetization free energy = -0.676428340476E+03 energy without entropy= -0.676428340476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.1164770E-01 (-0.1646898E-01) number of electron 560.0000004 magnetization augmentation part 35.0865096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0169 1.0169 free energy = -0.676439988174E+03 energy without entropy= -0.676439988174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.1376977E-02 (-0.5380646E-03) number of electron 560.0000004 magnetization augmentation part 35.0922780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 1.0387 1.6003 free energy = -0.676438611197E+03 energy without entropy= -0.676438611197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) : 0.1928972E-03 (-0.2638294E-03) number of electron 560.0000004 magnetization augmentation part 35.0927673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3490 2.0524 0.9972 0.9972 free energy = -0.676438418300E+03 energy without entropy= -0.676438418300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9408 total energy-change (2. order) : 0.9386313E-05 (-0.3644945E-04) number of electron 560.0000004 magnetization augmentation part 35.0912184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3578 2.3754 1.1043 1.1043 0.8471 free energy = -0.676438408914E+03 energy without entropy= -0.676438408914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1184246E-04 (-0.1206003E-04) number of electron 560.0000004 magnetization augmentation part 35.0910608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3049 2.4892 1.1795 1.1795 0.8382 0.8382 free energy = -0.676438420756E+03 energy without entropy= -0.676438420756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6080 total energy-change (2. order) : 0.2897155E-05 (-0.7413526E-06) number of electron 560.0000004 magnetization augmentation part 35.0910608 magnetization free energy = -0.676438417859E+03 energy without entropy= -0.676438417859E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8754 2 -34.8754 3 -34.6720 4 -34.6720 5 -34.4867 6 -34.4867 7 -34.4867 8 -34.4867 9 -38.6904 10 -39.0193 11 -38.4222 12 -38.4222 13 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---------------------------------------- Number of pair interactions contributing to vdW energy: 3106483 Edisp (eV): -12.88179 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1203.41409 1203.41409 1203.41409 Ewald -5477.48023 -8005.38327 -8223.11972 -0.00000 0.00000 326.32826 Hartree 5573.80578 3948.46469 4011.91137 -0.00002 0.00003 268.61249 E(xc) -2511.21237 -2516.77944 -2517.18260 0.00022 0.00000 0.64508 Local -8360.75934 -4432.04206 -4289.14055 0.00204 0.00000 -603.10890 n-local -692.46972 -699.27670 -704.41351 0.01420 -0.00648 -0.52999 augment 152.22849 165.50261 165.08740 -0.00012 -0.00027 1.36166 Kinetic 10126.44559 10345.39614 10366.99183 0.04514 -0.00243 6.05695 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.84581 -13.02529 -14.02249 -0.00000 0.00000 0.10856 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-0.043830 0.007579 19.12298 1.71248 2.57255 -0.099329 -0.043830 -0.007579 9.51189 6.38808 2.55426 -0.099329 0.043830 -0.007579 8.93929 6.38808 6.69577 0.099329 0.043830 0.007579 3.60885 2.04917 3.06086 -0.029768 0.007712 0.000650 14.84234 2.04917 6.18917 0.029768 0.007712 -0.000650 24.45342 6.05140 6.20745 0.029768 -0.007712 -0.000650 13.21993 6.05140 3.07914 -0.029768 -0.007712 0.000650 21.86388 3.21937 2.71120 -0.006241 -0.054018 0.020473 15.80948 3.21937 6.57540 0.006241 -0.054018 -0.020473 6.19839 4.88120 6.55712 0.006241 0.054018 -0.020473 12.25279 4.88120 2.69292 -0.006241 0.054018 0.020473 12.77300 0.00000 7.43656 0.051525 0.000000 -0.057619 5.67818 0.00000 1.81347 -0.051525 0.000000 0.057619 11.89352 0.00000 8.77045 -0.067138 0.000000 0.031367 6.55766 0.00000 0.47958 0.067138 0.000000 -0.031367 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3202072415 eV energy without entropy= -689.3202072415 energy(sigma->0) = -689.32020724 d Force = 0.1382090E-01[ 0.196E-02, 0.257E-01] d Energy = 0.1412391E-01-0.303E-03 d Force = 0.3393338E+01[ 0.332E+01, 0.346E+01] d Ewald = 0.5483131E+01-0.209E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.4486397E-02 (-0.1348583E+00) number of electron 560.0000006 magnetization augmentation part 35.0794871 magnetization free energy = -0.676442907154E+03 energy without entropy= -0.676442907154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.1809191E-02 (-0.3316159E-02) number of electron 560.0000006 magnetization augmentation part 35.0937016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0832 1.0832 free energy = -0.676444716345E+03 energy without entropy= -0.676444716345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.4491471E-03 (-0.1205387E-03) number of electron 560.0000006 magnetization augmentation part 35.0973219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3870 1.1181 1.6559 free energy = -0.676444267198E+03 energy without entropy= -0.676444267198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.7232917E-04 (-0.4594412E-04) number of electron 560.0000006 magnetization augmentation part 35.0954302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 2.1530 1.0541 1.0541 free energy = -0.676444194869E+03 energy without entropy= -0.676444194869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) :-0.3419766E-05 (-0.7853239E-05) number of electron 560.0000006 magnetization augmentation part 35.0954302 magnetization free energy = -0.676444198288E+03 energy without entropy= -0.676444198288E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8721 2 -34.8721 3 -34.6631 4 -34.6631 5 -34.4815 6 -34.4815 7 -34.4815 8 -34.4815 9 -38.6776 10 -39.0047 11 -38.4219 12 -38.4219 13 -38.3350 14 -38.3350 15 -38.3350 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-0.004061 -0.037561 21.14776 2.67253 0.17309 0.017979 -0.004061 0.037561 11.53672 5.42497 0.15625 0.017979 0.004061 0.037561 6.91300 5.42497 9.09045 -0.017979 0.004061 -0.037561 3.78478 0.00000 2.54310 0.027618 -0.000000 -0.058630 14.66493 0.00000 6.70360 -0.027618 -0.000000 0.058630 2.05969 0.00000 5.59344 0.027762 -0.000000 -0.016291 16.39002 0.00000 3.65326 -0.027762 -0.000000 0.016291 22.52527 6.33802 1.32841 -0.021878 -0.032907 0.015539 15.14652 6.33802 7.95197 0.021878 -0.032907 -0.015539 5.53548 1.75948 7.93513 0.021878 0.032907 -0.015539 12.91423 1.75948 1.31157 -0.021878 0.032907 0.015539 19.91734 3.77977 8.52636 -0.024687 0.008615 -0.049466 17.75445 3.77977 0.75402 0.024687 0.008615 0.049466 8.14341 4.31773 0.73718 0.024687 -0.008615 0.049466 10.30630 4.31773 8.50952 -0.024687 -0.008615 -0.049466 20.30635 4.34266 3.88254 -0.030157 -0.014530 -0.013739 17.36545 4.34266 5.39784 0.030157 -0.014530 0.013739 7.75441 3.75484 5.38100 0.030157 0.014530 0.013739 10.69531 3.75484 3.86570 -0.030157 0.014530 -0.013739 20.15143 5.21224 6.14011 -0.076737 -0.057652 0.012978 17.52036 5.21224 3.14027 0.076737 -0.057652 -0.012978 7.90932 2.88526 3.12343 0.076737 0.057652 -0.012978 10.54039 2.88526 6.12327 -0.076737 0.057652 0.012978 20.27943 6.74485 4.26029 0.015334 -0.020433 0.044150 17.39236 6.74485 5.02009 -0.015334 -0.020433 -0.044150 7.78132 1.35265 5.00325 -0.015334 0.020433 -0.044150 10.66839 1.35265 4.24345 0.015334 0.020433 0.044150 19.87104 1.36686 8.86385 -0.046441 0.066021 0.019342 17.80075 1.36686 0.41654 0.046441 0.066021 -0.019342 8.18971 6.73064 0.39970 0.046441 -0.066021 -0.019342 10.26000 6.73064 8.84701 -0.046441 -0.066021 0.019342 20.60241 2.88853 1.55247 -0.057369 0.076449 -0.003560 17.06939 2.88853 7.72791 0.057369 0.076449 0.003560 7.45834 5.20897 7.71107 0.057369 -0.076449 0.003560 10.99137 5.20897 1.53563 -0.057369 -0.076449 -0.003560 22.19766 5.47747 4.90791 0.020748 0.006750 -0.045051 15.47413 5.47747 4.37247 -0.020748 0.006750 0.045051 5.86309 2.62003 4.35563 -0.020748 -0.006750 0.045051 12.58662 2.62003 4.89107 0.020748 -0.006750 -0.045051 3.39379 2.63462 0.17095 0.030967 0.021728 -0.016048 15.05592 2.63462 9.07575 -0.030967 0.021728 0.016048 24.66697 5.46288 9.09259 -0.030967 -0.021728 0.016048 13.00483 5.46288 0.18779 0.030967 -0.021728 -0.016048 0.65755 0.00000 2.13869 0.047870 -0.000000 0.047319 17.79217 0.00000 7.10801 -0.047870 -0.000000 -0.047319 9.52230 0.00000 6.70543 0.072268 -0.000000 -0.000670 8.92741 0.00000 2.54127 -0.072268 -0.000000 0.000670 3.51859 2.80123 6.04512 0.016773 0.071268 0.023737 14.93113 2.80123 3.20158 -0.016773 0.071268 -0.023737 24.54217 5.29627 3.21842 -0.016773 -0.071268 -0.023737 13.12963 5.29627 6.06196 0.016773 -0.071268 0.023737 19.57319 5.80379 1.48015 0.027374 0.004339 0.029163 18.09860 5.80379 7.80024 -0.027374 0.004339 -0.029163 8.48756 2.29371 7.78340 -0.027374 -0.004339 -0.029163 9.96215 2.29371 1.46331 0.027374 -0.004339 0.029163 19.11783 2.25347 6.12344 -0.011259 -0.045321 0.000158 18.55397 2.25347 3.15694 0.011259 -0.045321 -0.000158 8.94293 5.84403 3.14010 0.011259 0.045321 -0.000158 9.50679 5.84403 6.10660 -0.011259 0.045321 0.000158 3.48657 3.02283 3.15349 0.054147 0.015320 -0.016600 14.96315 3.02283 6.09322 -0.054147 0.015320 0.016600 24.57419 5.07467 6.11006 -0.054147 -0.015320 0.016600 13.09761 5.07467 3.17033 0.054147 -0.015320 -0.016600 11.84646 0.00000 7.78824 0.055103 -0.000000 0.018137 6.60326 0.00000 1.45846 -0.055103 -0.000000 -0.018137 1.63995 0.00000 2.28838 0.055843 -0.000000 -0.090277 16.80976 0.00000 6.95832 -0.055843 -0.000000 0.090277 0.27242 0.00000 3.03726 0.037678 -0.000000 0.059404 18.17730 0.00000 6.20944 -0.037678 -0.000000 -0.059404 10.45430 0.00000 7.10571 0.017773 -0.000000 0.023966 7.99542 0.00000 2.14099 -0.017773 -0.000000 -0.023966 8.90190 0.00000 7.45943 0.140202 -0.000000 -0.064942 9.54781 0.00000 1.78727 -0.140202 -0.000000 0.064942 4.18943 2.47512 6.72286 -0.085084 -0.011980 -0.064560 14.26029 2.47512 2.52385 0.085084 -0.011980 0.064560 23.87133 5.62238 2.54069 0.085084 0.011980 0.064560 13.80047 5.62238 6.73970 -0.085084 0.011980 -0.064560 3.00159 2.00745 5.77196 -0.016747 0.011683 -0.000615 15.44812 2.00745 3.47474 0.016747 0.011683 0.000615 25.05916 6.09005 3.49158 0.016747 -0.011683 0.000615 12.61263 6.09005 5.78880 -0.016747 -0.011683 -0.000615 20.55554 5.92315 1.40022 0.028715 0.018688 -0.028061 17.11626 5.92315 7.88016 -0.028715 0.018688 0.028061 7.50522 2.17435 7.86332 -0.028715 -0.018688 0.028061 10.94449 2.17435 1.38338 0.028715 -0.018688 -0.028061 19.28457 6.40069 2.20563 0.075378 -0.038589 -0.007173 18.38723 6.40069 7.07475 -0.075378 -0.038589 0.007173 8.77619 1.69681 7.05791 -0.075378 0.038589 0.007173 9.67353 1.69681 2.18879 0.075378 0.038589 -0.007173 19.95746 1.75222 6.04079 0.011185 0.011081 -0.039953 17.71434 1.75222 3.23959 -0.011185 0.011081 0.039953 8.10330 6.34528 3.22275 -0.011185 -0.011081 0.039953 10.34642 6.34528 6.02395 0.011185 -0.011081 -0.039953 18.55142 1.70964 6.71450 0.073556 -0.082506 0.040436 19.12038 1.70964 2.56589 -0.073556 -0.082506 -0.040436 9.50934 6.38786 2.54905 -0.073556 0.082506 -0.040436 8.94037 6.38786 6.69766 0.073556 0.082506 0.040436 3.60892 2.04806 3.06126 -0.025267 -0.022555 -0.004906 14.84080 2.04806 6.18544 0.025267 -0.022555 0.004906 24.45184 6.04944 6.20228 0.025267 0.022555 0.004906 13.21996 6.04944 3.07810 -0.025267 0.022555 -0.004906 21.86276 3.21690 2.70840 0.015371 -0.056430 0.027935 15.80904 3.21690 6.57199 -0.015371 -0.056430 -0.027935 6.19800 4.88060 6.55514 -0.015371 0.056430 -0.027935 12.25172 4.88060 2.69156 0.015371 0.056430 0.027935 12.77421 0.00000 7.43367 0.013619 -0.000000 -0.031578 5.67551 0.00000 1.81303 -0.013619 -0.000000 0.031578 11.89356 0.00000 8.76979 -0.058193 -0.000000 0.017930 6.55615 0.00000 0.47691 0.058193 -0.000000 -0.017930 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3339608482 eV energy without entropy= -689.3339608482 energy(sigma->0) = -689.33396085 d Force = 0.1234437E-01[ 0.845E-02, 0.162E-01] d Energy = 0.1375361E-01-0.141E-02 d Force = 0.1062701E+01[ 0.105E+01, 0.108E+01] d Ewald = 0.4522060E+01-0.346E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013754 1 .order -0.013769 -0.017835 -0.009702 (g-gl).g = 0.543E-01 g.g = 0.628E-01 gl.gl = 0.166E+00 g(Force) = 0.569E-01 g(Stress)= 0.592E-02 ortho = 0.682E-02 gamma = 0.32704 trial = 0.27434 opt step = 0.60164 (harmonic = 0.60164) maximal distance =0.00805298 next E = -689.339763 (d E = -0.01956) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.5668538E-02 (-0.1918034E+00) number of electron 560.0000009 magnetization augmentation part 35.0812562 magnetization free energy = -0.676438526330E+03 energy without entropy= -0.676438526330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.2602125E-02 (-0.4730286E-02) number of electron 560.0000009 magnetization augmentation part 35.0982901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0857 1.0857 free energy = -0.676441128456E+03 energy without entropy= -0.676441128456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.6350085E-03 (-0.1698830E-03) number of electron 560.0000009 magnetization augmentation part 35.1025688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3919 1.1114 1.6723 free energy = -0.676440493447E+03 energy without entropy= -0.676440493447E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1030460E-03 (-0.6462721E-04) number of electron 560.0000009 magnetization augmentation part 35.1002887 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4311 2.1828 1.0553 1.0553 free energy = -0.676440390401E+03 energy without entropy= -0.676440390401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9120 total energy-change (2. order) :-0.3966030E-05 (-0.1146071E-04) number of electron 560.0000009 magnetization augmentation part 35.0994707 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3860 2.3703 1.1433 1.1433 0.8872 free energy = -0.676440394367E+03 energy without entropy= -0.676440394367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6912 total energy-change (2. order) :-0.2141336E-05 (-0.1693224E-05) number of electron 560.0000009 magnetization augmentation part 35.0994707 magnetization free energy = -0.676440396509E+03 energy without entropy= -0.676440396509E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8678 2 -34.8678 3 -34.6506 4 -34.6506 5 -34.4733 6 -34.4733 7 -34.4733 8 -34.4733 9 -38.6617 10 -38.9861 11 -38.4235 12 -38.4235 13 -38.3358 14 -38.3358 15 -38.3358 16 -38.3358 17 -94.6317 18 -94.6318 19 -94.6317 20 -94.6318 21 -94.4772 22 -94.4772 23 -94.4772 24 -94.4772 25 -93.6183 26 -93.6183 27 -93.3086 28 -93.3086 29 -93.0131 30 -93.0131 31 -93.0131 32 -93.0131 33 -74.0782 34 -74.0782 35 -74.0782 36 -74.0782 37 -74.1671 38 -74.1671 39 -74.1671 40 -74.1671 41 -74.1861 42 -74.1861 43 -74.1861 44 -74.1861 45 -74.3063 46 -74.3063 47 -74.3063 48 -74.3063 49 -74.2027 50 -74.2027 51 -74.2027 52 -74.2027 53 -74.2497 54 -74.2497 55 -74.2497 56 -74.2497 57 -74.2769 58 -74.2769 59 -74.2769 60 -74.2769 61 -73.8469 62 -73.8469 63 -73.8469 64 -73.8469 65 -75.6294 66 -75.6294 67 -75.1784 68 -75.1784 69 -74.8177 70 -74.8177 71 -74.8177 72 -74.8177 73 -74.3108 74 -74.3108 75 -74.3108 76 -74.3108 77 -74.6157 78 -74.6157 79 -74.6157 80 -74.6157 81 -74.6578 82 -74.6578 83 -74.6578 84 -74.6578 85 -74.9665 86 -74.9665 87 -38.6681 88 -38.6681 89 -39.4686 90 -39.4686 91 -37.8414 92 -37.8414 93 -39.2540 94 -39.2540 95 -37.9144 96 -37.9145 97 -37.9144 98 -37.9145 99 -38.4497 100 -38.4497 101 -38.4497 102 -38.4497 103 -37.6636 104 -37.6636 105 -37.6636 106 -37.6636 107 -38.1469 108 -38.1468 109 -38.1469 110 -38.1468 111 -38.2267 112 -38.2266 113 -38.2267 114 -38.2266 115 -38.3559 116 -38.3559 117 -38.3559 118 -38.3559 119 -38.2328 120 -38.2328 121 -38.2328 122 -38.2328 123 -37.8396 124 -37.8395 125 -37.8396 126 -37.8395 127 -38.3736 128 -38.3736 129 -38.5039 130 -38.5039 E-fermi : 0.0104 XC(G=0): -8.8482 alpha+bet : -8.2187 Fermi energy: 0.0103897895 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6065 2.00000 2 -27.6065 2.00000 3 -27.4038 2.00000 4 -27.4037 2.00000 5 -27.2244 2.00000 6 -27.2243 2.00000 7 -27.2161 2.00000 8 -27.2160 2.00000 9 -23.1861 2.00000 10 -23.1729 2.00000 11 -23.1134 2.00000 12 -23.1091 2.00000 13 -23.0076 2.00000 14 -22.9992 2.00000 15 -22.9452 2.00000 16 -22.9380 2.00000 17 -20.3436 2.00000 18 -20.3327 2.00000 19 -20.0720 2.00000 20 -20.0544 2.00000 21 -19.5433 2.00000 22 -19.5377 2.00000 23 -19.4649 2.00000 24 -19.4621 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8.94167 6.38758 6.69991 0.042932 0.129248 0.080512 3.60901 2.04673 3.06174 -0.019749 -0.059062 -0.011660 14.83896 2.04673 6.18099 0.019749 -0.059062 0.011660 24.44995 6.04711 6.19611 0.019749 0.059062 0.011660 13.21999 6.04711 3.07686 -0.019749 0.059062 -0.011660 21.86142 3.21395 2.70506 0.041330 -0.059314 0.036393 15.80852 3.21395 6.56791 -0.041330 -0.059314 -0.036393 6.19753 4.87989 6.55279 -0.041330 0.059314 -0.036393 12.25043 4.87989 2.68994 0.041330 0.059314 0.036393 12.77564 0.00000 7.43021 -0.031532 0.000000 -0.000203 5.67232 0.00000 1.81251 0.031532 0.000000 0.000203 11.89362 0.00000 8.76900 -0.047451 0.000000 0.002297 6.55435 0.00000 0.47373 0.047451 0.000000 -0.002297 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3396702915 eV energy without entropy= -689.3396702915 energy(sigma->0) = -689.33967029 d Force = 0.4470988E-02[-0.114E-02, 0.101E-01] d Energy = 0.5709443E-02-0.124E-02 d Force = 0.1226522E+01[ 0.120E+01, 0.125E+01] d Ewald = 0.5354223E+01-0.413E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.4581789E-02 (-0.8587744E-01) number of electron 560.0000008 magnetization augmentation part 35.0891512 magnetization free energy = -0.676444976157E+03 energy without entropy= -0.676444976157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.8955927E-03 (-0.1891359E-02) number of electron 560.0000008 magnetization augmentation part 35.1005163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0333 1.0333 free energy = -0.676445871749E+03 energy without entropy= -0.676445871749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.2552477E-03 (-0.6740744E-04) number of electron 560.0000008 magnetization augmentation part 35.1036222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3891 1.0811 1.6971 free energy = -0.676445616502E+03 energy without entropy= -0.676445616502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.5071322E-04 (-0.2297710E-04) number of electron 560.0000008 magnetization augmentation part 35.1018194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 2.1307 1.0099 1.0099 free energy = -0.676445565788E+03 energy without entropy= -0.676445565788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.3515845E-05 (-0.3834266E-05) number of electron 560.0000008 magnetization augmentation part 35.1018194 magnetization free energy = -0.676445569304E+03 energy without entropy= -0.676445569304E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8663 2 -34.8663 3 -34.6501 4 -34.6501 5 -34.4712 6 -34.4712 7 -34.4712 8 -34.4712 9 -38.6559 10 -38.9867 11 -38.4221 12 -38.4221 13 -38.3260 14 -38.3260 15 -38.3260 16 -38.3260 17 -94.6340 18 -94.6340 19 -94.6340 20 -94.6340 21 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-12.90596 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1205.02984 1205.02984 1205.02984 Ewald -5499.61109 -7993.35910 -8226.48521 0.00000 0.00000 318.32217 Hartree 5561.04895 3962.26757 4001.82988 -0.00001 0.00006 266.53791 E(xc) -2511.45655 -2517.01838 -2517.36245 0.00023 0.00000 0.61596 Local -8329.00696 -4459.98776 -4273.54284 0.00201 -0.00003 -594.25118 n-local -692.77804 -699.37631 -704.37308 0.01422 -0.00654 -0.58314 augment 152.32599 165.65167 164.96439 -0.00018 -0.00027 1.43094 Kinetic 10128.54647 10348.06886 10364.97707 0.04522 -0.00247 7.56634 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.83554 -13.00020 -14.01485 0.00000 0.00000 0.12042 ------------------------------------------------------------------------------------- Total 1.26307 -1.72380 1.02274 0.00000 0.00000 -0.24059 in kB 1.41224 -1.92739 1.14354 0.00000 0.00000 -0.26900 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-0.016825 -0.050956 -0.010983 14.83867 2.04505 6.17811 0.016825 -0.050956 0.010983 24.45023 6.04522 6.19182 0.016825 0.050956 0.010983 13.22059 6.04522 3.07576 -0.016825 0.050956 -0.010983 21.86219 3.21102 2.70272 0.031195 -0.049889 0.028881 15.80863 3.21102 6.56487 -0.031195 -0.049889 -0.028881 6.19708 4.87925 6.55116 -0.031195 0.049889 -0.028881 12.25063 4.87925 2.68900 0.031195 0.049889 0.028881 12.77693 0.00000 7.42803 -0.035517 0.000000 0.017279 5.67078 0.00000 1.81213 0.035517 0.000000 -0.017279 11.89375 0.00000 8.76872 -0.034536 0.000000 -0.011678 6.55395 0.00000 0.47144 0.034536 0.000000 0.011678 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3515287282 eV energy without entropy= -689.3515287282 energy(sigma->0) = -689.35152873 d Force = 0.1085118E-01[ 0.979E-02, 0.119E-01] d Energy = 0.1185844E-01-0.101E-02 d Force = 0.6060390E+00[ 0.608E+00, 0.604E+00] d Ewald = 0.3596381E+01-0.299E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011858 1 .order -0.011879 -0.013045 -0.010714 (g-gl).g = 0.768E-01 g.g = 0.735E-01 gl.gl = 0.628E-01 g(Force) = 0.710E-01 g(Stress)= 0.248E-02 ortho =-0.318E-03 gamma = 1.22379 trial = 0.17850 opt step = 0.71399 (harmonic = 0.99866) maximal distance =0.01606245 next E = -689.376163 (d E = -0.03649) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.3687066E-02 (-0.7718472E+00) number of electron 560.0000007 magnetization augmentation part 35.0708315 magnetization free energy = -0.676441878722E+03 energy without entropy= -0.676441878722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.7881417E-02 (-0.1700940E-01) number of electron 560.0000007 magnetization augmentation part 35.1053110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0309 1.0309 free energy = -0.676449760139E+03 energy without entropy= -0.676449760139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.2286427E-02 (-0.5953957E-03) number of electron 560.0000007 magnetization augmentation part 35.1137918 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3949 1.0799 1.7099 free energy = -0.676447473712E+03 energy without entropy= -0.676447473712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.4818009E-03 (-0.2107435E-03) number of electron 560.0000007 magnetization augmentation part 35.1081519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3845 2.1351 1.0091 1.0091 free energy = -0.676446991911E+03 energy without entropy= -0.676446991911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9408 total energy-change (2. order) :-0.1030920E-04 (-0.3589429E-04) number of electron 560.0000007 magnetization augmentation part 35.1059525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3308 2.2502 1.0838 1.0838 0.9056 free energy = -0.676447002220E+03 energy without entropy= -0.676447002220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.7804658E-05 (-0.5931245E-05) number of electron 560.0000007 magnetization augmentation part 35.1059525 magnetization free energy = -0.676447010025E+03 energy without entropy= -0.676447010025E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8624 2 -34.8624 3 -34.6524 4 -34.6524 5 -34.4665 6 -34.4665 7 -34.4665 8 -34.4665 9 -38.6362 10 -38.9915 11 -38.4165 12 -38.4165 13 -38.2938 14 -38.2938 15 -38.2938 16 -38.2938 17 -94.6388 18 -94.6388 19 -94.6388 20 -94.6388 21 -94.4634 22 -94.4633 23 -94.4634 24 -94.4633 25 -93.6268 26 -93.6268 27 -93.3117 28 -93.3117 29 -92.9915 30 -92.9915 31 -92.9915 32 -92.9915 33 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0.037299 -0.082555 0.021039 17.39062 6.73474 5.00666 -0.037299 -0.082555 -0.021039 7.77735 1.34480 4.99718 -0.037299 0.082555 -0.021039 10.66958 1.34480 4.23528 0.037299 0.082555 0.021039 19.86267 1.36464 8.84934 -0.046490 -0.012858 0.011452 17.81079 1.36464 0.40209 0.046490 -0.012858 -0.011452 8.19752 6.71490 0.39260 0.046490 0.012858 -0.011452 10.24941 6.71490 8.83986 -0.046490 0.012858 0.011452 20.60392 2.88635 1.53561 -0.038526 0.074459 0.006475 17.06954 2.88635 7.71582 0.038526 0.074459 -0.006475 7.45627 5.19318 7.70633 0.038526 -0.074459 -0.006475 10.99066 5.19318 1.52612 -0.038526 -0.074459 0.006475 22.19996 5.46664 4.88790 -0.060517 -0.019832 -0.003588 15.47350 5.46664 4.36352 0.060517 -0.019832 0.003588 5.86023 2.61290 4.35404 0.060517 0.019832 0.003588 12.58670 2.61290 4.87842 -0.060517 0.019832 -0.003588 3.39035 2.62775 0.16904 0.060076 0.016994 -0.008209 15.05658 2.62775 9.06342 -0.060076 0.016994 0.008209 24.66984 5.45178 9.07291 -0.060076 -0.016994 0.008209 13.00362 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-0.014731 0.013560 12.60752 6.07222 5.77668 -0.032367 -0.014731 -0.013560 20.55850 5.91024 1.38599 0.135838 0.025179 -0.048617 17.11496 5.91024 7.86544 -0.135838 0.025179 0.048617 7.50169 2.16930 7.85596 -0.135838 -0.025179 0.048617 10.94524 2.16930 1.37650 0.135838 -0.025179 -0.048617 19.30490 6.38704 2.20610 0.022990 0.071870 0.108697 18.36856 6.38704 7.04533 -0.022990 0.071870 -0.108697 8.75529 1.69250 7.03585 -0.022990 -0.071870 -0.108697 9.69164 1.69250 2.19661 0.022990 -0.071870 0.108697 19.95949 1.75373 6.02098 -0.031811 -0.001419 -0.028726 17.71397 1.75373 3.23044 0.031811 -0.001419 0.028726 8.10071 6.32581 3.22096 0.031811 0.001419 0.028726 10.34623 6.32581 6.01150 -0.031811 0.001419 -0.028726 18.56138 1.69183 6.71890 0.097852 -0.079460 0.029177 19.11208 1.69183 2.53253 -0.097852 -0.079460 -0.029177 9.49881 6.38771 2.52304 -0.097852 0.079460 -0.029177 8.94812 6.38771 6.70942 0.097852 0.079460 0.029177 3.60913 2.04001 3.06299 -0.007928 -0.026178 -0.008900 14.83780 2.04001 6.16947 0.007928 -0.026178 0.008900 24.45106 6.03952 6.17895 0.007928 0.026178 0.008900 13.22240 6.03952 3.07248 -0.007928 0.026178 -0.008900 21.86449 3.20224 2.69569 0.001748 -0.021772 0.007619 15.80897 3.20224 6.55573 -0.001748 -0.021772 -0.007619 6.19571 4.87730 6.54625 -0.001748 0.021772 -0.007619 12.25122 4.87730 2.68621 0.001748 0.021772 0.007619 12.78080 0.00000 7.42148 -0.047674 -0.000000 0.069684 5.66613 0.00000 1.81098 0.047674 -0.000000 -0.069684 11.89416 0.00000 8.76789 0.004081 -0.000000 -0.053184 6.55277 0.00000 0.46457 -0.004081 -0.000000 0.053184 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3730449146 eV energy without entropy= -689.3730449146 energy(sigma->0) = -689.37304491 d Force = 0.1982505E-01[ 0.103E-01, 0.294E-01] d Energy = 0.2151619E-01-0.169E-02 d Force = 0.1834317E+01[ 0.185E+01, 0.182E+01] d Ewald = 0.1082180E+02-0.899E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.8021751E-01 (-0.3081944E+01) number of electron 560.0000002 magnetization augmentation part 35.0452332 magnetization free energy = -0.676366784713E+03 energy without entropy= -0.676366784713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.3056866E-01 (-0.6814814E-01) number of electron 560.0000002 magnetization augmentation part 35.1153960 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0258 1.0258 free energy = -0.676397353371E+03 energy without entropy= -0.676397353371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.9106840E-02 (-0.2345243E-02) number of electron 560.0000002 magnetization augmentation part 35.1301767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3963 1.0810 1.7116 free energy = -0.676388246532E+03 energy without entropy= -0.676388246532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) : 0.1998795E-02 (-0.8438896E-03) number of electron 560.0000002 magnetization augmentation part 35.1181517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 2.1302 1.0069 1.0069 free energy = -0.676386247737E+03 energy without entropy= -0.676386247737E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9408 total energy-change (2. order) :-0.2326561E-04 (-0.1475193E-03) number of electron 560.0000002 magnetization augmentation part 35.1137064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3266 2.2365 0.9211 1.0744 1.0744 free energy = -0.676386271003E+03 energy without entropy= -0.676386271003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9408 total energy-change (2. order) :-0.1494364E-04 (-0.2222012E-04) number of electron 560.0000002 magnetization augmentation part 35.1136436 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4120 2.3729 1.3230 1.3230 1.0204 1.0204 free energy = -0.676386285947E+03 energy without entropy= -0.676386285947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.3302746E-05 (-0.4569342E-05) number of electron 560.0000002 magnetization augmentation part 35.1136436 magnetization free energy = -0.676386289249E+03 energy without entropy= -0.676386289249E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8548 2 -34.8548 3 -34.6581 4 -34.6581 5 -34.4570 6 -34.4570 7 -34.4570 8 -34.4570 9 -38.5963 10 -39.0009 11 -38.4071 12 -38.4071 13 -38.2278 14 -38.2278 15 -38.2278 16 -38.2278 17 -94.6478 18 -94.6478 19 -94.6478 20 -94.6478 21 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-12.96624 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1209.03668 1209.03668 1209.03668 Ewald -5513.29179 -7985.04440 -8253.73831 -0.00000 0.00000 291.49507 Hartree 5538.65579 3986.20365 3980.93076 0.00000 0.00014 259.51131 E(xc) -2511.85954 -2517.40133 -2517.68546 0.00023 0.00000 0.51156 Local -8295.61613 -4500.56474 -4223.79893 0.00198 -0.00013 -563.84062 n-local -691.30810 -699.39378 -704.61328 0.01336 -0.00622 -1.01811 augment 152.43991 166.07516 164.55688 -0.00100 -0.00001 1.68061 Kinetic 10128.67756 10356.06885 10360.79553 0.04558 -0.00240 12.93890 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.82267 -12.94825 -13.98898 -0.00000 0.00000 0.13261 ------------------------------------------------------------------------------------- Total 3.91171 2.03184 1.49488 0.00000 0.00000 1.41133 in kB 4.38825 2.27937 1.67699 0.00000 0.00000 1.58327 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3.06487 0.010269 0.023598 -0.005531 14.83606 2.02994 6.15218 -0.010269 0.023598 0.005531 24.45275 6.02813 6.15321 -0.010269 -0.023598 0.005531 13.22600 6.02813 3.06590 0.010269 -0.023598 -0.005531 21.86909 3.18470 2.68165 -0.054446 0.033256 -0.033074 15.80966 3.18470 6.53746 0.054446 0.033256 0.033074 6.19298 4.87337 6.53643 0.054446 -0.033256 0.033074 12.25240 4.87337 2.68062 -0.054446 -0.033256 -0.033074 12.78854 0.00000 7.40837 -0.073974 0.000000 0.174380 5.65684 0.00000 1.80869 0.073974 0.000000 -0.174380 11.89497 0.00000 8.76623 0.080303 0.000000 -0.137701 6.55041 0.00000 0.45082 -0.080303 0.000000 0.137701 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3525245397 eV energy without entropy= -689.3525245397 energy(sigma->0) = -689.35252454 d Force =-0.1787537E-01[-0.563E-01, 0.206E-01] d Energy =-0.2052037E-01 0.265E-02 d Force = 0.3752682E+01[ 0.382E+01, 0.368E+01] d Ewald = 0.2179691E+02-0.180E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.4187799E-01 (-0.1682344E+01) number of electron 560.0000006 magnetization augmentation part 35.1630089 magnetization free energy = -0.676428163935E+03 energy without entropy= -0.676428163935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.1746872E-01 (-0.3664617E-01) number of electron 560.0000006 magnetization augmentation part 35.1129611 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0470 1.0470 free energy = -0.676445632655E+03 energy without entropy= -0.676445632655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.5204682E-02 (-0.1402192E-02) number of electron 560.0000006 magnetization augmentation part 35.0960300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3660 1.0773 1.6546 free energy = -0.676440427974E+03 energy without entropy= -0.676440427974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) : 0.1014805E-02 (-0.4229496E-03) number of electron 560.0000006 magnetization augmentation part 35.1034576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3841 2.1179 1.0171 1.0171 free energy = -0.676439413168E+03 energy without entropy= -0.676439413168E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9376 total energy-change (2. order) : 0.2617994E-04 (-0.7335485E-04) number of electron 560.0000006 magnetization augmentation part 35.1067068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3251 2.2400 1.0863 1.0863 0.8878 free energy = -0.676439386988E+03 energy without entropy= -0.676439386988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9120 total energy-change (2. order) : 0.7246897E-05 (-0.1118438E-04) number of electron 560.0000006 magnetization augmentation part 35.1069373 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 2.3448 0.9838 0.9838 1.3363 1.3363 free energy = -0.676439379741E+03 energy without entropy= -0.676439379741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6688 total energy-change (2. order) : 0.1171737E-04 (-0.2112817E-05) number of electron 560.0000006 magnetization augmentation part 35.1072895 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4071 2.4327 1.8710 1.2466 0.9323 0.9801 0.9801 free energy = -0.676439368024E+03 energy without entropy= -0.676439368024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations 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-0.003688 15.80915 3.19768 6.55097 0.013865 -0.007334 0.003688 6.19500 4.87626 6.54369 0.013865 0.007334 0.003688 12.25153 4.87626 2.68475 -0.013865 0.007334 -0.003688 12.78282 0.00000 7.41806 -0.055478 0.000000 0.097623 5.66371 0.00000 1.81039 0.055478 0.000000 -0.097623 11.89437 0.00000 8.76746 0.023793 0.000000 -0.075505 6.55216 0.00000 0.46099 -0.023793 0.000000 0.075505 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3758631916 eV energy without entropy= -689.3758631916 energy(sigma->0) = -689.37586319 d Force = 0.2068730E-01[-0.305E-03, 0.417E-01] d Energy = 0.2333865E-01-0.265E-02 d Force =-0.2836367E+01[-0.280E+01,-0.287E+01] d Ewald =-0.1616261E+02 0.133E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.6826560E-02 (-0.1362030E+00) number of electron 560.0000001 magnetization augmentation part 35.0991348 magnetization free energy = -0.676446194584E+03 energy without entropy= -0.676446194584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.2159172E-02 (-0.3218602E-02) number of electron 560.0000001 magnetization augmentation part 35.1048432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1108 1.1108 free energy = -0.676448353756E+03 energy without entropy= -0.676448353756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9120 total energy-change (2. order) : 0.3994968E-03 (-0.1152908E-03) number of electron 560.0000001 magnetization augmentation part 35.1082797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4259 1.0866 1.7651 free energy = -0.676447954259E+03 energy without entropy= -0.676447954259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.7897168E-04 (-0.3868758E-04) number of electron 560.0000001 magnetization augmentation part 35.1072109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 2.2671 1.0154 1.0154 free energy = -0.676447875287E+03 energy without entropy= -0.676447875287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.2773435E-05 (-0.5800448E-05) number of electron 560.0000001 magnetization augmentation part 35.1072109 magnetization free energy = -0.676447878061E+03 energy without entropy= -0.676447878061E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8589 2 -34.8589 3 -34.6514 4 -34.6514 5 -34.4637 6 -34.4637 7 -34.4637 8 -34.4637 9 -38.6242 10 -38.9834 11 -38.4082 12 -38.4082 13 -38.2764 14 -38.2764 15 -38.2764 16 -38.2764 17 -94.6410 18 -94.6410 19 -94.6410 20 -94.6410 21 -94.4559 22 -94.4559 23 -94.4559 24 -94.4559 25 -93.6282 26 -93.6282 27 -93.3110 28 -93.3110 29 -92.9863 30 -92.9863 31 -92.9863 32 -92.9863 33 -74.0230 34 -74.0230 35 -74.0230 36 -74.0230 37 -74.1475 38 -74.1475 39 -74.1475 40 -74.1475 41 -74.2134 42 -74.2134 43 -74.2134 44 -74.2134 45 -74.3004 46 -74.3004 47 -74.3004 48 -74.3004 49 -74.2085 50 -74.2085 51 -74.2085 52 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XC(G=0): -8.8588 alpha+bet : -8.2373 Fermi energy: 0.0149074601 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.5984 2.00000 2 -27.5984 2.00000 3 -27.4045 2.00000 4 -27.4044 2.00000 5 -27.2146 2.00000 6 -27.2146 2.00000 7 -27.2064 2.00000 8 -27.2063 2.00000 9 -23.1911 2.00000 10 -23.1774 2.00000 11 -23.1174 2.00000 12 -23.1128 2.00000 13 -22.9812 2.00000 14 -22.9723 2.00000 15 -22.9177 2.00000 16 -22.9102 2.00000 17 -20.2830 2.00000 18 -20.2721 2.00000 19 -20.0686 2.00000 20 -20.0507 2.00000 21 -19.5641 2.00000 22 -19.5588 2.00000 23 -19.4673 2.00000 24 -19.4667 2.00000 25 -19.4087 2.00000 26 -19.4061 2.00000 27 -19.3906 2.00000 28 -19.3867 2.00000 29 -19.3842 2.00000 30 -19.3439 2.00000 31 -19.3136 2.00000 32 -19.2785 2.00000 33 -19.2649 2.00000 34 -19.2332 2.00000 35 -19.1472 2.00000 36 -19.1320 2.00000 37 -19.0520 2.00000 38 -19.0328 2.00000 39 -18.9562 2.00000 40 -18.9495 2.00000 41 -18.9324 2.00000 42 -18.9157 2.00000 43 -18.8886 2.00000 44 -18.8541 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6.04102 -0.144261 0.036859 -0.110402 14.94186 2.80078 3.18564 0.144261 0.036859 0.110402 24.55803 5.26910 3.19159 0.144261 -0.036859 0.110402 13.12342 5.26910 6.04697 -0.144261 -0.036859 -0.110402 19.58436 5.79406 1.46933 0.024740 -0.070763 -0.063472 18.09708 5.79406 7.76922 -0.024740 -0.070763 0.063472 8.48091 2.27582 7.76327 -0.024740 0.070763 0.063472 9.96820 2.27582 1.46339 0.024740 0.070763 -0.063472 19.11405 2.23324 6.11452 -0.017559 -0.016607 -0.015646 18.56739 2.23324 3.12403 0.017559 -0.016607 0.015646 8.95122 5.83664 3.11809 0.017559 0.016607 0.015646 9.49789 5.83664 6.10857 -0.017559 0.016607 -0.015646 3.49019 3.01162 3.14833 0.017102 -0.045565 -0.019705 14.95892 3.01162 6.07833 -0.017102 -0.045565 0.019705 24.57509 5.05826 6.08428 -0.017102 0.045565 0.019705 13.10636 5.05826 3.15428 0.017102 0.045565 -0.019705 11.86063 0.00000 7.78384 -0.045618 -0.000000 -0.015403 6.58848 0.00000 1.44282 0.045618 0.000000 0.015403 1.65280 0.00000 2.27438 -0.027016 -0.000000 0.015247 16.79631 0.00000 6.95228 0.027016 0.000000 -0.015247 0.29361 0.00000 3.06820 0.202988 0.000000 -0.049490 18.15550 0.00000 6.15846 -0.202988 0.000000 0.049490 10.45428 0.00000 7.09756 0.074926 -0.000000 -0.082574 7.99483 0.00000 2.12910 -0.074926 0.000000 0.082574 8.91738 0.00000 7.44217 -0.010684 0.000000 0.020493 9.53173 0.00000 1.78449 0.010684 -0.000000 -0.020493 4.16906 2.46674 6.71446 0.094784 -0.033461 0.095642 14.28005 2.46674 2.51220 -0.094784 -0.033461 -0.095642 23.89622 5.60314 2.51815 -0.094784 0.033461 -0.095642 13.78522 5.60314 6.72041 0.094784 0.033461 0.095642 2.99072 2.00702 5.76533 -0.036531 0.030416 -0.022080 15.45839 2.00702 3.46133 0.036531 0.030416 0.022080 25.07456 6.06285 3.46728 0.036531 -0.030416 0.022080 12.60689 6.06285 5.77128 -0.036531 -0.030416 -0.022080 20.56567 5.90366 1.37870 0.086127 0.009772 -0.051137 17.11577 5.90366 7.85986 -0.086127 0.009772 0.051137 7.49960 2.16622 7.85391 -0.086127 -0.009772 0.051137 10.94951 2.16622 1.37275 0.086127 -0.009772 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0.002087 0.002440 12.25346 4.87561 2.68421 -0.004067 0.002087 -0.002440 12.78595 0.00000 7.41711 -0.046423 0.000000 0.108287 5.66315 0.00000 1.80955 0.046423 0.000000 -0.108287 11.89664 0.00000 8.76756 0.036168 0.000000 -0.078067 6.55247 0.00000 0.45910 -0.036168 0.000000 0.078067 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3896109429 eV energy without entropy= -689.3896109429 energy(sigma->0) = -689.38961094 d Force = 0.1357210E-01[ 0.113E-01, 0.159E-01] d Energy = 0.1374775E-01-0.176E-03 d Force =-0.1273007E+01[-0.127E+01,-0.127E+01] d Ewald = 0.8241582E+00-0.210E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013748 1 .order -0.013752 -0.016273 -0.011232 (g-gl).g = 0.104E+00 g.g = 0.111E+00 gl.gl = 0.735E-01 g(Force) = 0.108E+00 g(Stress)= 0.329E-02 ortho =-0.611E-04 gamma = 1.41649 trial = 0.14638 opt step = 0.47254 (harmonic = 0.47254) maximal distance =0.01500420 next E = -689.402129 (d E = -0.02627) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.7520476E-02 (-0.6757300E+00) number of electron 559.9999994 magnetization augmentation part 35.0883097 magnetization free energy = -0.676440354811E+03 energy without entropy= -0.676440354811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.1075741E-01 (-0.1601733E-01) number of electron 559.9999994 magnetization augmentation part 35.1010835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1126 1.1126 free energy = -0.676451112220E+03 energy without entropy= -0.676451112220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9120 total energy-change (2. order) : 0.1963675E-02 (-0.5660237E-03) number of electron 559.9999994 magnetization augmentation part 35.1080928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4320 1.0821 1.7820 free energy = -0.676449148545E+03 energy without entropy= -0.676449148545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.3864687E-03 (-0.1943732E-03) number of electron 559.9999994 magnetization augmentation part 35.1055616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4369 2.2744 1.0181 1.0181 free energy = -0.676448762076E+03 energy without entropy= -0.676448762076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) :-0.9578114E-05 (-0.2887768E-04) number of electron 559.9999994 magnetization augmentation part 35.1047957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3939 2.3862 1.1542 1.1542 0.8808 free energy = -0.676448771654E+03 energy without entropy= -0.676448771654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.4007772E-05 (-0.6730318E-05) number of electron 559.9999994 magnetization augmentation part 35.1047957 magnetization free energy = -0.676448775662E+03 energy without entropy= -0.676448775662E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8534 2 -34.8534 3 -34.6436 4 -34.6436 5 -34.4623 6 -34.4623 7 -34.4623 8 -34.4623 9 -38.6242 10 -38.9580 11 -38.3902 12 -38.3902 13 -38.2791 14 -38.2791 15 -38.2791 16 -38.2791 17 -94.6435 18 -94.6435 19 -94.6435 20 -94.6435 21 -94.4519 22 -94.4519 23 -94.4519 24 -94.4519 25 -93.6207 26 -93.6207 27 -93.3032 28 -93.3032 29 -92.9926 30 -92.9926 31 -92.9926 32 -92.9926 33 -74.0532 34 -74.0532 35 -74.0532 36 -74.0532 37 -74.1658 38 -74.1658 39 -74.1658 40 -74.1658 41 -74.2338 42 -74.2338 43 -74.2338 44 -74.2338 45 -74.2961 46 -74.2961 47 -74.2961 48 -74.2961 49 -74.1804 50 -74.1804 51 -74.1804 52 -74.1804 53 -74.1856 54 -74.1856 55 -74.1856 56 -74.1856 57 -74.2870 58 -74.2870 59 -74.2870 60 -74.2870 61 -73.8381 62 -73.8381 63 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2.00000 252 -0.7706 2.00000 253 -0.7622 2.00000 254 -0.7614 2.00000 255 -0.7364 2.00000 256 -0.7143 2.00000 257 -0.6933 2.00000 258 -0.6814 2.00000 259 -0.6776 2.00000 260 -0.6773 2.00000 261 -0.6605 2.00000 262 -0.6376 2.00000 263 -0.6204 2.00000 264 -0.5852 2.00000 265 -0.5730 2.00000 266 -0.5550 2.00000 267 -0.5441 2.00000 268 -0.5169 2.00000 269 -0.4995 2.00000 270 -0.4853 2.00000 271 -0.4724 2.00000 272 -0.4670 2.00000 273 -0.4235 2.00000 274 -0.4131 2.00000 275 -0.3548 2.00000 276 -0.3313 2.00000 277 -0.3223 2.00000 278 -0.3213 2.00000 279 -0.2433 2.00000 280 -0.2180 2.00000 281 4.9779 0.00000 282 5.9210 0.00000 283 6.2585 0.00000 284 6.6568 0.00000 285 6.6791 0.00000 286 6.9358 0.00000 287 7.0688 0.00000 288 7.0808 0.00000 289 7.1483 0.00000 290 7.2001 0.00000 291 7.3577 0.00000 292 7.4568 0.00000 293 7.4820 0.00000 294 7.5318 0.00000 295 7.6203 0.00000 296 7.7809 0.00000 297 7.8047 0.00000 298 7.8448 0.00000 299 7.9226 0.00000 300 7.9643 0.00000 301 8.0019 0.00000 302 8.0803 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1.80769 0.025993 0.000000 -0.132041 11.90171 0.00000 8.76780 0.063811 0.000000 -0.083473 6.55316 0.00000 0.45489 -0.063811 0.000000 0.083473 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4022077216 eV energy without entropy= -689.4022077216 energy(sigma->0) = -689.40220772 d Force = 0.1379089E-01[ 0.248E-02, 0.251E-01] d Energy = 0.1259678E-01 0.119E-02 d Force =-0.2836116E+01[-0.283E+01,-0.284E+01] d Ewald = 0.1841893E+01-0.468E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1197244E-01 (-0.1115498E+00) number of electron 559.9999996 magnetization augmentation part 35.1123365 magnetization free energy = -0.676460744092E+03 energy without entropy= -0.676460744092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1923260E-02 (-0.2664750E-02) number of electron 559.9999996 magnetization augmentation part 35.1045807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0475 1.0475 free energy = -0.676462667352E+03 energy without entropy= -0.676462667352E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.2424555E-03 (-0.5540275E-04) number of electron 559.9999996 magnetization augmentation part 35.1042662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5220 1.0526 1.9914 free energy = -0.676462424897E+03 energy without entropy= -0.676462424897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.4281949E-04 (-0.3803037E-04) number of electron 559.9999996 magnetization augmentation part 35.1056382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4416 2.2737 1.0256 1.0256 free energy = -0.676462382077E+03 energy without entropy= -0.676462382077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.3018431E-06 (-0.5985555E-05) number of electron 559.9999996 magnetization augmentation part 35.1056382 magnetization free energy = -0.676462382379E+03 energy without entropy= -0.676462382379E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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----------------------------------------------------------------------------------- 13.11182 0.00000 3.91069 0.001389 0.000000 -0.004789 5.34704 0.00000 5.31328 -0.001389 0.000000 0.004789 3.01645 0.00000 8.55621 -0.028417 0.000000 -0.016632 15.44241 0.00000 0.66775 0.028417 0.000000 0.016632 22.31388 5.00228 7.80911 0.012348 0.009977 -0.020076 15.39078 5.00228 1.42014 -0.012348 0.009977 0.020076 5.76788 3.05670 1.41749 -0.012348 -0.009977 0.020076 12.69098 3.05670 7.80647 0.012348 -0.009977 -0.020076 9.22943 0.00000 4.61198 -0.000000 0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.41798 4.02949 4.61066 -0.000000 0.000000 0.000000 14.04088 4.02949 4.61330 -0.000000 0.000000 0.000000 19.02638 4.03021 2.30030 0.034403 -0.067593 -0.066790 18.67828 4.03021 6.92895 -0.034403 -0.067593 0.066790 9.05538 4.02877 6.92630 -0.034403 0.067593 0.066790 9.40348 4.02877 2.29766 0.034403 0.067593 -0.066790 20.72947 5.39595 4.75858 0.029140 0.031511 0.000572 16.97519 5.39595 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20.31853 4.31429 3.85964 0.045305 -0.045772 -0.009639 17.38613 4.31429 5.36961 -0.045305 -0.045772 0.009639 7.76323 3.74469 5.36696 -0.045305 0.045772 0.009639 10.69563 3.74469 3.85700 0.045305 0.045772 -0.009639 20.15352 5.19080 6.10472 0.102983 -0.046157 0.058726 17.55114 5.19080 3.12453 -0.102983 -0.046157 -0.058726 7.92824 2.86818 3.12188 -0.102983 0.046157 -0.058726 10.53062 2.86818 6.10208 0.102983 0.046157 0.058726 20.30375 6.71918 4.23321 -0.033057 -0.018073 -0.035701 17.40091 6.71918 4.99604 0.033057 -0.018073 0.035701 7.77801 1.33980 4.99339 0.033057 0.018073 0.035701 10.68085 1.33980 4.23057 -0.033057 0.018073 -0.035701 19.86756 1.36251 8.84150 0.032662 0.054734 0.041642 17.83709 1.36251 0.38775 -0.032662 0.054734 -0.041642 8.21419 6.69647 0.38511 -0.032662 -0.054734 -0.041642 10.24466 6.69647 8.83886 0.032662 -0.054734 0.041642 20.61960 2.88785 1.52026 0.034501 0.073037 -0.047099 17.08506 2.88785 7.70899 -0.034501 0.073037 0.047099 7.46216 5.17113 7.70634 -0.034501 -0.073037 0.047099 10.99670 5.17113 1.51762 0.034501 -0.073037 -0.047099 22.21604 5.45289 4.87136 -0.047132 -0.050219 0.048375 15.48862 5.45289 4.35789 0.047132 -0.050219 -0.048375 5.86572 2.60609 4.35524 0.047132 0.050219 -0.048375 12.59314 2.60609 4.86872 -0.047132 0.050219 0.048375 3.39067 2.62111 0.16696 -0.056694 0.038503 -0.008438 15.06819 2.62111 9.05700 0.056694 0.038503 0.008438 24.69109 5.43787 9.05964 0.056694 -0.038503 0.008438 13.01356 5.43787 0.16961 -0.056694 -0.038503 -0.008438 0.66849 0.00000 2.16985 -0.008169 0.000000 -0.078972 17.79037 0.00000 7.05411 0.008169 0.000000 0.078972 9.54357 0.00000 6.68117 0.013971 0.000000 0.007121 8.91529 0.00000 2.54279 -0.013971 0.000000 -0.007121 3.50105 2.80262 6.03895 0.030381 -0.063045 0.072971 14.95781 2.80262 3.18501 -0.030381 -0.063045 -0.072971 24.58071 5.25636 3.18765 -0.030381 0.063045 -0.072971 13.12395 5.25636 6.04160 0.030381 0.063045 0.072971 19.59903 5.78845 1.46640 0.092032 0.063908 0.064645 18.10563 5.78845 7.76285 -0.092032 0.063908 -0.064645 8.48273 2.27053 7.76020 -0.092032 -0.063908 -0.064645 9.97613 2.27053 1.46376 0.092032 -0.063908 0.064645 19.12222 2.22427 6.11484 -0.006766 -0.001716 -0.018119 18.58243 2.22427 3.11441 0.006766 -0.001716 0.018119 8.95954 5.83471 3.11177 0.006766 0.001716 0.018119 9.49932 5.83471 6.11220 -0.006766 0.001716 -0.018119 3.49436 3.00616 3.14702 -0.024127 -0.044124 -0.030353 14.96450 3.00616 6.07694 0.024127 -0.044124 0.030353 24.58740 5.05282 6.07958 0.024127 0.044124 0.030353 13.11726 5.05282 3.14966 -0.024127 0.044124 -0.030353 11.87237 0.00000 7.78592 -0.085958 0.000000 -0.035160 6.58649 0.00000 1.43804 0.085958 0.000000 0.035160 1.65839 0.00000 2.26945 -0.032509 0.000000 0.035841 16.80047 0.00000 6.95451 0.032509 0.000000 -0.035841 0.30922 0.00000 3.08182 0.212682 0.000000 -0.008570 18.14964 0.00000 6.14214 -0.212682 0.000000 0.008570 10.46252 0.00000 7.09565 0.238215 0.000000 -0.028528 7.99634 0.00000 2.12831 -0.238215 0.000000 0.028528 8.93002 0.00000 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17.72865 1.75505 3.22607 0.019526 -0.027551 0.033648 8.10575 6.30393 3.22342 0.019526 0.027551 0.033648 10.35311 6.30393 6.00054 -0.019526 0.027551 -0.033648 18.59308 1.66792 6.73126 0.132037 -0.034569 -0.015978 19.11158 1.66792 2.49799 -0.132037 -0.034569 0.015978 9.48868 6.39106 2.49535 -0.132037 0.034569 0.015978 8.97018 6.39106 6.72861 0.132037 0.034569 -0.015978 3.61227 2.02947 3.06661 0.014460 -0.022223 -0.011554 14.84659 2.02947 6.15735 -0.014460 -0.022223 0.011554 24.46949 6.02951 6.15999 -0.014460 0.022223 0.011554 13.23517 6.02951 3.06926 0.014460 0.022223 -0.011554 21.88344 3.18460 2.68652 0.017843 0.012817 -0.001666 15.82122 3.18460 6.54273 -0.017843 0.012817 0.001666 6.19832 4.87438 6.54008 -0.017843 -0.012817 0.001666 12.26054 4.87438 2.68388 0.017843 -0.012817 -0.001666 12.79659 0.00000 7.41760 -0.024886 0.000000 0.126463 5.66227 0.00000 1.80637 0.024886 0.000000 -0.126463 11.90563 0.00000 8.76917 0.058049 0.000000 -0.063366 6.55323 0.00000 0.45479 -0.058049 0.000000 0.063366 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4141888998 eV energy without entropy= -689.4141888998 energy(sigma->0) = -689.41418890 d Force = 0.1196214E-01[ 0.107E-01, 0.133E-01] d Energy = 0.1198118E-01-0.190E-04 d Force =-0.3824344E+01[-0.382E+01,-0.383E+01] d Ewald =-0.5031901E+01 0.121E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011981 1 .order -0.011979 -0.013277 -0.010681 (g-gl).g = 0.610E-01 g.g = 0.624E-01 gl.gl = 0.111E+00 g(Force) = 0.585E-01 g(Stress)= 0.394E-02 ortho = 0.538E-03 gamma = 0.54848 trial = 0.21161 opt step = 0.84644 (harmonic = 1.08222) maximal distance =0.02438711 next E = -689.436158 (d E = -0.03395) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1074880E-01 (-0.1002434E+01) number of electron 560.0000006 magnetization augmentation part 35.1292924 magnetization free energy = -0.676473130875E+03 energy without entropy= -0.676473130875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.1704932E-01 (-0.2368229E-01) number of electron 560.0000006 magnetization augmentation part 35.1069279 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0571 1.0571 free energy = -0.676490180190E+03 energy without entropy= -0.676490180190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.2245117E-02 (-0.5015974E-03) number of electron 560.0000006 magnetization augmentation part 35.1052793 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5261 1.0535 1.9986 free energy = -0.676487935073E+03 energy without entropy= -0.676487935073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.3879424E-03 (-0.3395792E-03) number of electron 560.0000006 magnetization augmentation part 35.1090744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4462 2.2697 1.0344 1.0344 free energy = -0.676487547130E+03 energy without entropy= -0.676487547130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.1396700E-04 (-0.5441201E-04) number of electron 560.0000006 magnetization augmentation part 35.1088156 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 2.3795 0.8882 1.1571 1.1571 free energy = -0.676487561097E+03 energy without entropy= -0.676487561097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.8500268E-05 (-0.9250940E-05) number of electron 560.0000006 magnetization augmentation part 35.1088156 magnetization free energy = -0.676487552597E+03 energy without entropy= -0.676487552597E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8770 2 -34.8770 3 -34.6645 4 -34.6645 5 -34.4643 6 -34.4643 7 -34.4643 8 -34.4643 9 -38.6302 10 -38.9867 11 -38.4316 12 -38.4316 13 -38.2713 14 -38.2713 15 -38.2713 16 -38.2713 17 -94.6368 18 -94.6368 19 -94.6368 20 -94.6368 21 -94.4539 22 -94.4539 23 -94.4539 24 -94.4539 25 -93.6414 26 -93.6414 27 -93.3228 28 -93.3228 29 -93.0024 30 -93.0024 31 -93.0024 32 -93.0024 33 -73.9998 34 -73.9998 35 -73.9998 36 -73.9998 37 -74.1648 38 -74.1648 39 -74.1648 40 -74.1648 41 -74.1868 42 -74.1869 43 -74.1868 44 -74.1869 45 -74.3025 46 -74.3025 47 -74.3025 48 -74.3025 49 -74.1922 50 -74.1922 51 -74.1922 52 -74.1922 53 -74.2137 54 -74.2137 55 -74.2137 56 -74.2137 57 -74.3264 58 -74.3264 59 -74.3264 60 -74.3264 61 -73.8537 62 -73.8537 63 -73.8537 64 -73.8537 65 -75.5659 66 -75.5659 67 -75.1227 68 -75.1227 69 -74.8432 70 -74.8432 71 -74.8432 72 -74.8432 73 -74.2742 74 -74.2742 75 -74.2742 76 -74.2742 77 -74.5776 78 -74.5776 79 -74.5776 80 -74.5776 81 -74.6598 82 -74.6598 83 -74.6598 84 -74.6598 85 -74.8974 86 -74.8974 87 -38.6255 88 -38.6255 89 -39.3709 90 -39.3709 91 -37.8853 92 -37.8853 93 -39.2106 94 -39.2106 95 -37.8715 96 -37.8714 97 -37.8715 98 -37.8714 99 -38.4506 100 -38.4506 101 -38.4506 102 -38.4506 103 -37.5731 104 -37.5733 105 -37.5731 106 -37.5733 107 -38.1014 108 -38.1014 109 -38.1014 110 -38.1014 111 -38.2085 112 -38.2084 113 -38.2085 114 -38.2084 115 -38.2824 116 -38.2825 117 -38.2824 118 -38.2825 119 -38.2279 120 -38.2279 121 -38.2279 122 -38.2279 123 -37.8425 124 -37.8424 125 -37.8425 126 -37.8424 127 -38.3260 128 -38.3260 129 -38.4603 130 -38.4603 E-fermi : 0.0200 XC(G=0): -8.8566 alpha+bet : -8.2342 Fermi energy: 0.0199615284 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6163 2.00000 2 -27.6163 2.00000 3 -27.4170 2.00000 4 -27.4169 2.00000 5 -27.2149 2.00000 6 -27.2148 2.00000 7 -27.2068 2.00000 8 -27.2067 2.00000 9 -23.2439 2.00000 10 -23.2304 2.00000 11 -23.1724 2.00000 12 -23.1678 2.00000 13 -22.9666 2.00000 14 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0.002279 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4345738228 eV energy without entropy= -689.4345738228 energy(sigma->0) = -689.43457382 d Force = 0.2028409E-01[ 0.859E-02, 0.320E-01] d Energy = 0.2038492E-01-0.101E-03 d Force =-0.1143508E+02[-0.114E+02,-0.115E+02] d Ewald =-0.1503749E+02 0.360E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) :-0.1715777E-01 (-0.7775704E-01) number of electron 560.0000008 magnetization augmentation part 35.1201673 magnetization free energy = -0.676504718862E+03 energy without entropy= -0.676504718862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.9561620E-03 (-0.1937027E-02) number of electron 560.0000008 magnetization augmentation part 35.1077661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0503 1.0503 free energy = -0.676505675024E+03 energy without entropy= -0.676505675024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.1457664E-03 (-0.5040376E-04) number of electron 560.0000008 magnetization augmentation part 35.1060848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 1.0987 1.6626 free energy = -0.676505529258E+03 energy without entropy= -0.676505529258E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9312 total energy-change (2. order) : 0.2787695E-04 (-0.2344643E-04) number of electron 560.0000008 magnetization augmentation part 35.1083925 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3717 2.0403 1.0374 1.0374 free energy = -0.676505501381E+03 energy without entropy= -0.676505501381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8128 total energy-change (2. order) : 0.3407877E-05 (-0.2778126E-05) number of electron 560.0000008 magnetization augmentation part 35.1083925 magnetization free energy = -0.676505497973E+03 energy without entropy= -0.676505497973E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.016 0.000 0.000 0.002 0.004 -0.000 0.001 -0.002 0.000 -0.008 0.006 0.000 0.008 -0.000 0.000 0.000 -0.001 -0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3114303 Edisp (eV): -12.94338 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1206.39229 1206.39229 1206.39229 Ewald -5515.92372 -7985.32673 -8212.32307 -0.00000 0.00000 299.63289 Hartree 5546.18306 3987.63175 4001.39487 -0.00003 0.00014 267.00132 E(xc) -2511.76368 -2517.29239 -2517.47324 0.00023 0.00000 0.58197 Local -8302.75739 -4500.14722 -4280.21354 0.00203 -0.00013 -579.97559 n-local -691.55012 -699.47716 -703.77968 0.01377 -0.00657 -1.11273 augment 152.60702 166.12219 164.40813 -0.00185 0.00023 1.73650 Kinetic 10130.76918 10357.00947 10356.67921 0.04559 -0.00249 11.98577 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.86174 -13.02835 -13.97900 -0.00000 0.00000 0.15847 ------------------------------------------------------------------------------------- Total 1.09490 1.88386 1.10597 0.00000 0.00000 0.00860 in kB 1.22560 2.10874 1.23799 0.00000 0.00000 0.00962 external pressure = 1.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1431.32 direct lattice vectors reciprocal lattice vectors 19.264144346 0.000000000 0.002808181 0.051909263 -0.062091356 0.004438273 9.632072173 8.052650717 0.001404091 0.000000000 0.124182711 0.000000000 -0.788881534 0.000000000 9.226619144 -0.000015799 0.000000000 0.108380710 length of vectors 19.264144550 12.554760049 9.260282658 0.081053108 0.124182711 0.108380711 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.028179 -0.000000 0.000313 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4488731721 eV energy without entropy= -689.4488731721 energy(sigma->0) = -689.44887317 d Force = 0.1392065E-01[ 0.130E-01, 0.149E-01] d Energy = 0.1429935E-01-0.379E-03 d Force =-0.2489937E+01[-0.248E+01,-0.250E+01] d Ewald =-0.4935059E+01 0.245E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014299 1 .order -0.014262 -0.015238 -0.013287 (g-gl).g = 0.974E-01 g.g = 0.111E+00 gl.gl = 0.624E-01 g(Force) = 0.108E+00 g(Stress)= 0.276E-02 ortho = 0.137E-01 gamma = 1.55916 trial = 0.11517 opt step = 0.46070 (harmonic = 0.89936) maximal distance =0.02392387 next E = -689.494068 (d E = -0.05949) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.3490538E-01 (-0.6976945E+00) number of electron 560.0000016 magnetization augmentation part 35.1427018 magnetization free energy = -0.676540406765E+03 energy without entropy= -0.676540406765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.8432245E-02 (-0.1721393E-01) number of electron 560.0000016 magnetization augmentation part 35.1053349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0575 1.0575 free energy = -0.676548839010E+03 energy without entropy= -0.676548839010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.1385312E-02 (-0.4538674E-03) number of electron 560.0000016 magnetization augmentation part 35.0997091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3788 1.1035 1.6541 free energy = -0.676547453698E+03 energy without entropy= -0.676547453698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9344 total energy-change (2. order) : 0.2364427E-03 (-0.2093159E-03) number of electron 560.0000016 magnetization augmentation part 35.1065673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3809 2.0516 1.0455 1.0455 free energy = -0.676547217255E+03 energy without entropy= -0.676547217255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.2091059E-05 (-0.2617129E-04) number of electron 560.0000016 magnetization augmentation part 35.1066317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3883 2.3163 0.9093 1.1639 1.1639 free energy = -0.676547215164E+03 energy without entropy= -0.676547215164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) : 0.1650245E-05 (-0.6660748E-05) number of electron 560.0000016 magnetization augmentation part 35.1066317 magnetization free energy = -0.676547213513E+03 energy without entropy= -0.676547213513E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4797456660 eV energy without entropy= -689.4797456660 energy(sigma->0) = -689.47974567 d Force = 0.3001856E-01[ 0.212E-01, 0.389E-01] d Energy = 0.3087249E-01-0.854E-03 d Force =-0.7397103E+01[-0.734E+01,-0.746E+01] d Ewald =-0.1471615E+02 0.732E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.9504546E-03 (-0.2785255E+01) number of electron 560.0000038 magnetization augmentation part 35.1765626 magnetization free energy = -0.676548165618E+03 energy without entropy= -0.676548165618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.3365098E-01 (-0.6796957E-01) number of electron 560.0000037 magnetization augmentation part 35.1017971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0670 1.0670 free energy = -0.676581816597E+03 energy without entropy= -0.676581816597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.5640217E-02 (-0.1868391E-02) number of electron 560.0000037 magnetization augmentation part 35.0887422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 1.1112 1.6398 free energy = -0.676576176379E+03 energy without entropy= -0.676576176379E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9344 total energy-change (2. order) : 0.9114808E-03 (-0.7969351E-03) number of electron 560.0000037 magnetization augmentation part 35.1018389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3894 2.0614 1.0533 1.0533 free energy = -0.676575264899E+03 energy without entropy= -0.676575264899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9632 total energy-change (2. order) :-0.2311354E-04 (-0.1015895E-03) number of electron 560.0000037 magnetization augmentation part 35.1028331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3888 2.3135 1.1686 1.1686 0.9045 free energy = -0.676575288012E+03 energy without entropy= -0.676575288012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.6802766E-05 (-0.2382959E-04) number of electron 560.0000037 magnetization augmentation part 35.1026744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3590 2.3289 1.0163 1.0163 1.2167 1.2167 free energy = -0.676575294815E+03 energy without entropy= -0.676575294815E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8096 total energy-change (2. order) : 0.1121469E-04 (-0.3445452E-05) number of electron 560.0000037 magnetization augmentation part 35.1033340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4161 2.4546 1.6431 1.3686 0.9529 1.0387 1.0387 free energy = -0.676575283600E+03 energy without entropy= -0.676575283600E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6080 total energy-change (2. order) : 0.3800189E-05 (-0.8680426E-06) number of electron 560.0000037 magnetization augmentation part 35.1033340 magnetization free energy = -0.676575279800E+03 energy without entropy= -0.676575279800E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8985 2 -34.8985 3 -34.7062 4 -34.7062 5 -34.4899 6 -34.4899 7 -34.4899 8 -34.4899 9 -38.6530 10 -39.1049 11 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-39.1681 95 -38.0132 96 -38.0131 97 -38.0132 98 -38.0131 99 -38.4416 100 -38.4416 101 -38.4416 102 -38.4416 103 -37.6390 104 -37.6392 105 -37.6390 106 -37.6392 107 -38.2177 108 -38.2177 109 -38.2177 110 -38.2177 111 -38.3433 112 -38.3432 113 -38.3433 114 -38.3432 115 -38.2667 116 -38.2668 117 -38.2667 118 -38.2668 119 -38.2108 120 -38.2108 121 -38.2108 122 -38.2108 123 -37.8516 124 -37.8514 125 -37.8516 126 -37.8514 127 -38.3918 128 -38.3918 129 -38.4997 130 -38.4997 E-fermi : 0.0779 XC(G=0): -8.8387 alpha+bet : -8.2033 Fermi energy: 0.0779159232 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6362 2.00000 2 -27.6362 2.00000 3 -27.4566 2.00000 4 -27.4566 2.00000 5 -27.2390 2.00000 6 -27.2390 2.00000 7 -27.2315 2.00000 8 -27.2314 2.00000 9 -23.2465 2.00000 10 -23.2329 2.00000 11 -23.1748 2.00000 12 -23.1696 2.00000 13 -23.0110 2.00000 14 -23.0022 2.00000 15 -22.9458 2.00000 16 -22.9388 2.00000 17 -20.3140 2.00000 18 -20.3033 2.00000 19 -19.9694 2.00000 20 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3103872 Edisp (eV): -12.91121 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1202.32783 1202.32783 1202.32783 Ewald -5526.00800 -7990.73128 -8153.08921 0.00000 -0.00000 311.96462 Hartree 5549.12421 3988.98681 4024.56831 -0.00004 0.00005 274.04988 E(xc) -2511.55810 -2517.05776 -2517.04342 0.00023 0.00000 0.66441 Local -8295.68107 -4495.85715 -4351.00521 0.00205 -0.00005 -598.16787 n-local -693.40678 -700.07067 -703.57382 0.01458 -0.00668 -1.63023 augment 152.73029 166.34559 163.98764 -0.00197 0.00016 1.64247 Kinetic 10134.65930 10358.83762 10347.40710 0.04587 -0.00269 10.26369 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.87232 -13.11662 -13.92332 -0.00000 0.00000 0.21905 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4864911881 eV energy without entropy= -689.4864911881 energy(sigma->0) = -689.48649119 d Force = 0.6376206E-02[-0.296E-01, 0.423E-01] d Energy = 0.6745522E-02-0.369E-03 d Force =-0.1445874E+02[-0.142E+02,-0.147E+02] d Ewald =-0.2902873E+02 0.146E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.7292247E-02 (-0.4790652E+00) number of electron 560.0000027 magnetization augmentation part 35.0774558 magnetization free energy = -0.676567991353E+03 energy without entropy= -0.676567991353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.5749231E-02 (-0.1204981E-01) number of electron 560.0000027 magnetization augmentation part 35.1088035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0385 1.0385 free energy = -0.676573740584E+03 energy without entropy= -0.676573740584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.9441918E-03 (-0.3061281E-03) number of electron 560.0000027 magnetization augmentation part 35.1120523 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3866 1.0929 1.6803 free energy = -0.676572796393E+03 energy without entropy= -0.676572796393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9376 total energy-change (2. order) : 0.1500718E-03 (-0.1576160E-03) number of electron 560.0000027 magnetization augmentation part 35.1060193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 2.0198 1.0278 1.0278 free energy = -0.676572646321E+03 energy without entropy= -0.676572646321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) :-0.1679874E-04 (-0.1888611E-04) number of electron 560.0000027 magnetization augmentation part 35.1061605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3792 2.2998 0.9196 1.1486 1.1486 free energy = -0.676572663119E+03 energy without entropy= -0.676572663119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.1131459E-04 (-0.5123320E-05) number of electron 560.0000027 magnetization augmentation part 35.1058715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3575 2.3019 1.3353 0.9281 1.1112 1.1112 free energy = -0.676572674434E+03 energy without entropy= -0.676572674434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2738620E-05 (-0.5285567E-06) number of electron 560.0000027 magnetization augmentation part 35.1058715 magnetization free energy = -0.676572677173E+03 energy without entropy= -0.676572677173E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.86819 -13.09058 -13.93860 -0.00000 0.00000 0.20146 ------------------------------------------------------------------------------------- Total -0.18384 0.32259 0.08090 0.00000 0.00000 -0.72044 in kB -0.20528 0.36022 0.09033 0.00000 0.00000 -0.80448 external pressure = 0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1434.82 direct lattice vectors reciprocal lattice vectors 19.295642800 0.000000000 -0.000246419 0.051825228 -0.062132864 0.004439941 9.647821400 8.047271054 -0.000123209 0.000000000 0.124265729 0.000000000 -0.791636439 0.000000000 9.240379284 0.000001382 0.000000000 0.108220784 length of vectors 19.295642802 12.563400384 9.274227599 0.081031230 0.124265729 0.108220784 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.45447 0.053400 -0.000000 -0.012755 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4926868036 eV energy without entropy= -689.4926868036 energy(sigma->0) = -689.49268680 d Force = 0.6012889E-02[-0.248E-03, 0.123E-01] d Energy = 0.6195616E-02-0.183E-03 d Force = 0.5915347E+01[ 0.596E+01, 0.587E+01] d Ewald = 0.1196644E+02-0.605E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1421257E-01 (-0.1746776E+00) number of electron 560.0000035 magnetization augmentation part 35.1192442 magnetization free energy = -0.676586887002E+03 energy without entropy= -0.676586887002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.2388464E-02 (-0.4170590E-02) number of electron 560.0000035 magnetization augmentation part 35.1011479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0094 1.0094 free energy = -0.676589275466E+03 energy without entropy= -0.676589275466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.3345077E-03 (-0.9784639E-04) number of electron 560.0000035 magnetization augmentation part 35.0980468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4371 1.0529 1.8213 free energy = -0.676588940959E+03 energy without entropy= -0.676588940959E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) : 0.4395084E-04 (-0.6168154E-04) number of electron 560.0000035 magnetization augmentation part 35.1006976 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 2.1288 1.0461 1.0461 free energy = -0.676588897008E+03 energy without entropy= -0.676588897008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9088 total energy-change (2. order) : 0.3050191E-05 (-0.8906691E-05) number of electron 560.0000035 magnetization augmentation part 35.1006976 magnetization free energy = -0.676588893957E+03 energy without entropy= -0.676588893957E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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5.38562 4.47404 -0.188728 -0.104213 0.154436 7.37525 2.66058 4.47478 -0.188728 0.104213 0.154436 11.13468 2.66058 4.76721 0.188728 0.104213 -0.154436 16.58929 2.67602 9.10663 -0.073332 0.003460 -0.121294 21.22308 2.67602 0.13388 0.073332 0.003460 0.121294 11.57186 5.37017 0.13462 0.073332 -0.003460 0.121294 6.93807 5.37017 9.10737 -0.073332 -0.003460 -0.121294 3.79855 0.00000 2.50383 0.014987 -0.000000 -0.011578 14.71138 0.00000 6.73815 -0.014987 -0.000000 0.011578 2.06611 0.00000 5.56499 0.040154 -0.000000 -0.046388 16.44382 0.00000 3.67700 -0.040154 -0.000000 0.046388 22.61937 6.27775 1.31465 0.101485 0.010272 -0.015076 15.19300 6.27775 7.92585 -0.101485 0.010272 0.015076 5.54178 1.76845 7.92659 -0.101485 -0.010272 0.015076 12.96815 1.76845 1.31539 0.101485 -0.010272 -0.015076 19.97880 3.76952 8.49983 -0.037482 0.091490 -0.079683 17.83356 3.76952 0.74068 0.037482 0.091490 0.079683 8.18235 4.27667 0.74141 0.037482 -0.091490 0.079683 10.32758 4.27667 8.50057 -0.037482 -0.091490 -0.079683 20.38079 4.29728 3.86858 -0.025858 0.030622 0.016202 17.43157 4.29728 5.37192 0.025858 0.030622 -0.016202 7.78035 3.74892 5.37266 0.025858 -0.030622 -0.016202 10.72958 3.74892 3.86932 -0.025858 -0.030622 0.016202 20.21843 5.17718 6.11254 -0.070215 -0.032862 0.144415 17.59393 5.17718 3.12797 0.070215 -0.032862 -0.144415 7.94271 2.86901 3.12871 0.070215 0.032862 -0.144415 10.56722 2.86901 6.11328 -0.070215 0.032862 0.144415 20.36271 6.70804 4.23305 -0.064316 -0.081062 0.008867 17.44965 6.70804 5.00745 0.064316 -0.081062 -0.008867 7.79844 1.33815 5.00819 0.064316 0.081062 -0.008867 10.71149 1.33815 4.23379 -0.064316 0.081062 0.008867 19.91341 1.36867 8.86708 -0.000541 -0.015807 -0.000787 17.89895 1.36867 0.37342 0.000541 -0.015807 0.000787 8.24773 6.67752 0.37416 0.000541 0.015807 0.000787 10.26220 6.67752 8.86782 -0.000541 0.015807 -0.000787 20.67862 2.90823 1.50912 0.035287 0.016295 -0.034529 17.13375 2.90823 7.73138 -0.035287 0.016295 0.034529 7.48253 5.13796 7.73212 -0.035287 -0.016295 0.034529 11.02740 5.13796 1.50986 0.035287 -0.016295 -0.034529 22.27296 5.43727 4.87884 0.007654 0.024459 0.021491 15.53940 5.43727 4.36167 -0.007654 0.024459 -0.021491 5.88818 2.60892 4.36241 -0.007654 -0.024459 -0.021491 12.62175 2.60892 4.87958 0.007654 -0.024459 0.021491 3.38965 2.62248 0.16550 -0.032912 0.026753 -0.030760 15.12028 2.62248 9.07648 0.032912 0.026753 0.030760 24.77150 5.42372 9.07574 0.032912 -0.026753 0.030760 13.04087 5.42372 0.16476 -0.032912 -0.026753 -0.030760 0.68278 0.00000 2.18845 -0.066142 -0.000000 0.157992 17.82714 0.00000 7.05354 0.066142 -0.000000 -0.157992 9.60009 0.00000 6.68958 0.241510 -0.000000 -0.061405 8.90984 0.00000 2.55241 -0.241510 -0.000000 0.061405 3.49632 2.80417 6.05516 -0.114205 -0.011143 -0.144293 15.01361 2.80417 3.18683 0.114205 -0.011143 0.144293 24.66482 5.24203 3.18609 0.114205 0.011143 0.144293 13.14754 5.24203 6.05442 -0.114205 0.011143 -0.144293 19.67171 5.79281 1.48033 -0.056479 -0.148595 -0.089431 18.14065 5.79281 7.76017 0.056479 -0.148595 0.089431 8.48944 2.25338 7.76091 0.056479 0.148595 0.089431 10.02049 2.25338 1.48107 -0.056479 0.148595 -0.089431 19.16987 2.20383 6.13307 -0.054088 -0.027992 0.074861 18.64249 2.20383 3.10744 0.054088 -0.027992 -0.074861 8.99127 5.84237 3.10818 0.054088 0.027992 -0.074861 9.51866 5.84237 6.13381 -0.054088 0.027992 0.074861 3.50854 2.99224 3.14737 0.022172 -0.029463 0.069857 15.00139 2.99224 6.09462 -0.022172 -0.029463 -0.069857 24.65261 5.05396 6.09388 -0.022172 0.029463 -0.069857 13.15976 5.05396 3.14663 0.022172 0.029463 0.069857 11.91119 0.00000 7.80585 0.021327 -0.000000 0.051540 6.59874 0.00000 1.43613 -0.021327 -0.000000 -0.051540 1.67253 0.00000 2.26403 0.114616 -0.000000 -0.096776 16.83740 0.00000 6.97795 -0.114616 -0.000000 0.096776 0.38182 0.00000 3.12566 0.140085 -0.000000 -0.166805 18.12811 0.00000 6.11632 -0.140085 -0.000000 0.166805 10.53021 0.00000 7.10363 -0.128919 -0.000000 -0.105821 7.97972 0.00000 2.13835 0.128919 -0.000000 0.105821 8.98343 0.00000 7.44300 0.075870 -0.000000 0.062019 9.52650 0.00000 1.79899 -0.075870 -0.000000 -0.062019 4.15867 2.46443 6.72713 0.064520 -0.048615 0.068340 14.35126 2.46443 2.51485 -0.064520 -0.048615 -0.068340 24.00247 5.58176 2.51411 -0.064520 0.048615 -0.068340 13.80989 5.58176 6.72640 0.064520 0.048615 0.068340 2.97517 2.01616 5.76627 0.038436 0.060436 0.027686 15.53476 2.01616 3.47571 -0.038436 0.060436 -0.027686 25.18597 6.03004 3.47497 -0.038436 -0.060436 -0.027686 12.62639 6.03004 5.76554 0.038436 -0.060436 0.027686 20.65096 5.88703 1.35879 0.097643 0.001304 -0.019696 17.16140 5.88703 7.88172 -0.097643 0.001304 0.019696 7.51018 2.15916 7.88246 -0.097643 -0.001304 0.019696 10.99975 2.15916 1.35952 0.097643 -0.001304 -0.019696 19.44308 6.36298 2.24201 0.037894 0.091227 0.095226 18.36928 6.36298 6.99849 -0.037894 0.091227 -0.095226 8.71806 1.68322 6.99923 -0.037894 -0.091227 -0.095226 9.79187 1.68322 2.24275 0.037894 -0.091227 0.095226 20.02973 1.75802 5.99606 0.097684 -0.032270 -0.105826 17.78263 1.75802 3.24445 -0.097684 -0.032270 0.105826 8.13141 6.28818 3.24519 -0.097684 0.032270 0.105826 10.37852 6.28818 5.99680 0.097684 0.032270 -0.105826 18.69325 1.62820 6.77599 0.074491 0.049644 -0.065482 19.11911 1.62820 2.46452 -0.074491 0.049644 0.065482 9.46789 6.41800 2.46526 -0.074491 -0.049644 0.065482 9.04204 6.41800 6.77672 0.074491 -0.049644 -0.065482 3.62661 2.01408 3.07868 0.005579 0.004229 -0.038853 14.88332 2.01408 6.16330 -0.005579 0.004229 0.038853 24.53454 6.03212 6.16256 -0.005579 -0.004229 0.038853 13.27782 6.03212 3.07795 0.005579 -0.004229 -0.038853 21.94746 3.16676 2.69325 0.003912 0.030587 -0.038482 15.86490 3.16676 6.54725 -0.003912 0.030587 0.038482 6.21368 4.87943 6.54799 -0.003912 -0.030587 0.038482 12.29625 4.87943 2.69399 0.003912 -0.030587 -0.038482 12.84027 0.00000 7.45430 0.021385 -0.000000 -0.016346 5.66966 0.00000 1.78768 -0.021385 -0.000000 0.016346 11.95464 0.00000 8.78778 -0.067890 -0.000000 0.018530 6.55529 0.00000 0.45420 0.067890 -0.000000 -0.018530 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5038180160 eV energy without entropy= -689.5038180160 energy(sigma->0) = -689.50381802 d Force = 0.1126079E-01[ 0.102E-01, 0.123E-01] d Energy = 0.1113121E-01 0.130E-03 d Force =-0.1395963E+01[-0.138E+01,-0.141E+01] d Ewald =-0.4986036E+01 0.359E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011131 1 .order -0.011126 -0.012317 -0.009935 (g-gl).g = 0.169E+00 g.g = 0.113E+00 gl.gl = 0.111E+00 g(Force) = 0.113E+00 g(Stress)= 0.439E-03 ortho = 0.650E-03 gamma = 1.52470 trial = 0.10803 opt step = 0.43213 (harmonic = 0.55850) maximal distance =0.03770509 next E = -689.524524 (d E = -0.03184) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1583286E-01 (-0.1569760E+01) number of electron 560.0000049 magnetization augmentation part 35.1429337 magnetization free energy = -0.676604729866E+03 energy without entropy= -0.676604729866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.2164240E-01 (-0.3718415E-01) number of electron 560.0000049 magnetization augmentation part 35.0891336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0139 1.0139 free energy = -0.676626372269E+03 energy without entropy= -0.676626372269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.3008990E-02 (-0.8920871E-03) number of electron 560.0000049 magnetization augmentation part 35.0787037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 1.0553 1.8050 free energy = -0.676623363279E+03 energy without entropy= -0.676623363279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) : 0.3423028E-03 (-0.5366242E-03) number of electron 560.0000049 magnetization augmentation part 35.0862302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 2.1390 1.0508 1.0508 free energy = -0.676623020976E+03 energy without entropy= -0.676623020976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) :-0.1559601E-04 (-0.7784360E-04) number of electron 560.0000049 magnetization augmentation part 35.0890899 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 2.3276 1.1630 1.1630 0.8878 free energy = -0.676623036572E+03 energy without entropy= -0.676623036572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) :-0.5171409E-05 (-0.1448516E-04) number of electron 560.0000049 magnetization augmentation part 35.0887780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3650 2.2905 1.0499 1.0499 1.2174 1.2174 free energy = -0.676623041744E+03 energy without entropy= -0.676623041744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.6920680E-05 (-0.2107800E-05) number of electron 560.0000049 magnetization augmentation part 35.0887780 magnetization free energy = -0.676623034823E+03 energy without entropy= -0.676623034823E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9182 2 -34.9182 3 -34.7250 4 -34.7250 5 -34.4979 6 -34.4979 7 -34.4979 8 -34.4979 9 -38.6543 10 -39.1227 11 -38.4980 12 -38.4980 13 -38.3476 14 -38.3476 15 -38.3476 16 -38.3476 17 -94.6834 18 -94.6834 19 -94.6834 20 -94.6834 21 -94.4898 22 -94.4898 23 -94.4898 24 -94.4898 25 -93.6780 26 -93.6780 27 -93.3735 28 -93.3735 29 -92.9875 30 -92.9875 31 -92.9875 32 -92.9875 33 -74.0771 34 -74.0771 35 -74.0771 36 -74.0771 37 -74.2077 38 -74.2077 39 -74.2077 40 -74.2077 41 -74.2485 42 -74.2485 43 -74.2485 44 -74.2485 45 -74.3679 46 -74.3679 47 -74.3679 48 -74.3679 49 -74.2516 50 -74.2516 51 -74.2516 52 -74.2516 53 -74.2122 54 -74.2122 55 -74.2122 56 -74.2122 57 -74.3193 58 -74.3193 59 -74.3193 60 -74.3193 61 -73.8759 62 -73.8759 63 -73.8759 64 -73.8759 65 -75.6022 66 -75.6022 67 -74.9855 68 -74.9855 69 -74.8911 70 -74.8911 71 -74.8911 72 -74.8911 73 -74.3051 74 -74.3051 75 -74.3051 76 -74.3051 77 -74.6566 78 -74.6566 79 -74.6566 80 -74.6566 81 -74.6791 82 -74.6791 83 -74.6791 84 -74.6791 85 -74.9800 86 -74.9800 87 -38.6852 88 -38.6852 89 -39.3004 90 -39.3004 91 -37.7015 92 -37.7015 93 -39.0897 94 -39.0897 95 -38.0111 96 -38.0110 97 -38.0111 98 -38.0110 99 -38.5009 100 -38.5009 101 -38.5009 102 -38.5009 103 -37.6126 104 -37.6128 105 -37.6126 106 -37.6128 107 -38.1592 108 -38.1592 109 -38.1592 110 -38.1592 111 -38.3247 112 -38.3246 113 -38.3247 114 -38.3246 115 -38.2908 116 -38.2908 117 -38.2908 118 -38.2908 119 -38.2296 120 -38.2296 121 -38.2296 122 -38.2296 123 -37.8541 124 -37.8539 125 -37.8541 126 -37.8539 127 -38.3947 128 -38.3947 129 -38.5115 130 -38.5115 E-fermi : 0.0606 XC(G=0): -8.8333 alpha+bet : -8.1931 Fermi energy: 0.0606345210 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6554 2.00000 2 -27.6554 2.00000 3 -27.4749 2.00000 4 -27.4748 2.00000 5 -27.2467 2.00000 6 -27.2466 2.00000 7 -27.2393 2.00000 8 -27.2391 2.00000 9 -23.2280 2.00000 10 -23.2143 2.00000 11 -23.1574 2.00000 12 -23.1524 2.00000 13 -23.0153 2.00000 14 -23.0068 2.00000 15 -22.9512 2.00000 16 -22.9444 2.00000 17 -20.3217 2.00000 18 -20.3111 2.00000 19 -19.9456 2.00000 20 -19.9301 2.00000 21 -19.5958 2.00000 22 -19.5897 2.00000 23 -19.5110 2.00000 24 -19.5098 2.00000 25 -19.4563 2.00000 26 -19.4559 2.00000 27 -19.4463 2.00000 28 -19.4405 2.00000 29 -19.4057 2.00000 30 -19.3757 2.00000 31 -19.3440 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6.16537 -0.001614 0.009436 0.045765 24.55739 6.03416 6.16279 -0.001614 -0.009436 0.045765 13.29311 6.03416 3.07958 0.001614 -0.009436 -0.045765 21.97030 3.16171 2.69358 0.041143 0.022098 -0.029588 15.88021 3.16171 6.54878 -0.041143 0.022098 0.029588 6.21880 4.88125 6.55136 -0.041143 -0.022098 0.029588 12.30889 4.88125 2.69617 0.041143 -0.022098 -0.029588 12.85550 0.00000 7.46729 0.019501 0.000000 -0.058406 5.67220 0.00000 1.78025 -0.019501 0.000000 0.058406 11.97097 0.00000 8.79413 -0.111687 0.000000 0.035214 6.55673 0.00000 0.45341 0.111687 0.000000 -0.035214 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5228653996 eV energy without entropy= -689.5228653996 energy(sigma->0) = -689.52286540 d Force = 0.2120812E-01[ 0.118E-01, 0.307E-01] d Energy = 0.1904738E-01 0.216E-02 d Force =-0.3988067E+01[-0.383E+01,-0.415E+01] d Ewald =-0.1472532E+02 0.107E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.4622940E-02 (-0.2297663E+00) number of electron 560.0000048 magnetization augmentation part 35.1044818 magnetization free energy = -0.676627664683E+03 energy without entropy= -0.676627664683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.3174037E-02 (-0.5484704E-02) number of electron 560.0000048 magnetization augmentation part 35.0838162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0066 1.0066 free energy = -0.676630838720E+03 energy without entropy= -0.676630838720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.4374915E-03 (-0.1290155E-03) number of electron 560.0000048 magnetization augmentation part 35.0803518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4332 1.0511 1.8153 free energy = -0.676630401229E+03 energy without entropy= -0.676630401229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) : 0.5589169E-04 (-0.8194128E-04) number of electron 560.0000048 magnetization augmentation part 35.0833071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 2.1214 1.0434 1.0434 free energy = -0.676630345337E+03 energy without entropy= -0.676630345337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.3232984E-05 (-0.1189721E-04) number of electron 560.0000048 magnetization augmentation part 35.0843494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3801 2.3160 1.1556 1.1556 0.8933 free energy = -0.676630342104E+03 energy without entropy= -0.676630342104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.1679407E-05 (-0.2251996E-05) number of electron 560.0000048 magnetization augmentation part 35.0843494 magnetization free energy = -0.676630340424E+03 energy without entropy= -0.676630340424E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9258 2 -34.9258 3 -34.7338 4 -34.7338 5 -34.5021 6 -34.5021 7 -34.5021 8 -34.5021 9 -38.6559 10 -39.1358 11 -38.5103 12 -38.5103 13 -38.3525 14 -38.3525 15 -38.3525 16 -38.3525 17 -94.6891 18 -94.6891 19 -94.6891 20 -94.6891 21 -94.4936 22 -94.4936 23 -94.4936 24 -94.4936 25 -93.6846 26 -93.6846 27 -93.3788 28 -93.3788 29 -92.9894 30 -92.9894 31 -92.9894 32 -92.9894 33 -74.0799 34 -74.0799 35 -74.0799 36 -74.0799 37 -74.2200 38 -74.2200 39 -74.2200 40 -74.2200 41 -74.2416 42 -74.2416 43 -74.2416 44 -74.2416 45 -74.3737 46 -74.3737 47 -74.3737 48 -74.3737 49 -74.2537 50 -74.2537 51 -74.2537 52 -74.2537 53 -74.2163 54 -74.2163 55 -74.2163 56 -74.2163 57 -74.3267 58 -74.3267 59 -74.3267 60 -74.3267 61 -73.8836 62 -73.8836 63 -73.8836 64 -73.8836 65 -75.6014 66 -75.6014 67 -74.9691 68 -74.9691 69 -74.8980 70 -74.8980 71 -74.8980 72 -74.8980 73 -74.3044 74 -74.3044 75 -74.3044 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0.00000 311 8.3100 0.00000 312 8.4153 0.00000 313 8.4324 0.00000 314 8.4839 0.00000 315 8.4904 0.00000 316 8.5163 0.00000 317 8.5233 0.00000 318 8.5365 0.00000 319 8.5487 0.00000 320 8.5515 0.00000 321 8.6111 0.00000 322 8.6755 0.00000 323 8.7306 0.00000 324 8.7721 0.00000 325 8.7836 0.00000 326 8.7986 0.00000 327 8.8446 0.00000 328 8.8667 0.00000 329 8.9126 0.00000 330 8.9677 0.00000 331 9.0052 0.00000 332 9.0713 0.00000 333 9.0833 0.00000 334 9.0968 0.00000 335 9.1149 0.00000 336 9.1610 0.00000 337 9.1739 0.00000 338 9.1896 0.00000 339 9.2335 0.00000 340 9.2683 0.00000 341 9.3070 0.00000 342 9.3142 0.00000 343 9.3936 0.00000 344 9.3937 0.00000 345 9.4077 0.00000 346 9.4109 0.00000 347 9.4507 0.00000 348 9.4556 0.00000 349 9.5129 0.00000 350 9.5519 0.00000 351 9.5791 0.00000 352 9.6055 0.00000 k-point 2 : 0.2500 0.0000 0.0000 band No. band energies occupation 1 -27.6627 2.00000 2 -27.6626 2.00000 3 -27.4834 2.00000 4 -27.4833 2.00000 5 -27.2508 2.00000 6 -27.2507 2.00000 7 -27.2433 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.17946 0.00000 3.92504 -0.034294 0.000000 -0.002746 5.35504 0.00000 5.32462 0.034294 0.000000 0.002746 2.98348 0.00000 8.55630 0.051349 0.000000 -0.008002 15.55102 0.00000 0.69335 -0.051349 0.000000 0.008002 22.40015 5.00010 7.82292 0.047812 0.017924 0.007190 15.46496 5.00010 1.42015 -0.047812 0.017924 -0.007190 5.79966 3.04163 1.42344 -0.047812 -0.017924 -0.007190 12.73484 3.04163 7.82621 0.047812 -0.017924 0.007190 9.26725 0.00000 4.62483 -0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 0.000000 -0.000000 4.43460 4.02086 4.62648 -0.000000 0.000000 -0.000000 14.09990 4.02086 4.62318 -0.000000 0.000000 0.000000 19.11903 4.01487 2.30268 -0.002121 0.024004 -0.073580 18.74608 4.01487 6.94039 0.002121 0.024004 0.073580 9.08077 4.02685 6.94369 0.002121 -0.024004 0.073580 9.45373 4.02685 2.30597 -0.002121 -0.024004 -0.073580 20.81574 5.37937 4.76581 0.099248 -0.032437 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0.000000 -0.041683 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5244450198 eV energy without entropy= -689.5244450198 energy(sigma->0) = -689.52444502 d Force = 0.3077077E-02[ 0.166E-02, 0.450E-02] d Energy = 0.1579620E-02 0.150E-02 d Force =-0.1438440E+01[-0.142E+01,-0.146E+01] d Ewald =-0.5540486E+01 0.410E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.7845641E-02 (-0.1868782E+00) number of electron 560.0000047 magnetization augmentation part 35.0845774 magnetization free energy = -0.676638187745E+03 energy without entropy= -0.676638187745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.3721714E-02 (-0.4498283E-02) number of electron 560.0000047 magnetization augmentation part 35.0861614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9972 0.9972 free energy = -0.676641909459E+03 energy without entropy= -0.676641909459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.3223915E-03 (-0.1052931E-03) number of electron 560.0000047 magnetization augmentation part 35.0878300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3953 1.0528 1.7379 free energy = -0.676641587067E+03 energy without entropy= -0.676641587067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) : 0.4676234E-04 (-0.5963737E-04) number of electron 560.0000047 magnetization augmentation part 35.0881561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4192 2.2010 1.0283 1.0283 free energy = -0.676641540305E+03 energy without entropy= -0.676641540305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.7369985E-05 (-0.9340469E-05) number of electron 560.0000047 magnetization augmentation part 35.0881561 magnetization free energy = -0.676641547675E+03 energy without entropy= -0.676641547675E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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4.28758 3.86939 -0.030697 0.004365 -0.005733 17.45619 4.28758 5.37028 0.030697 0.004365 0.005733 7.78942 3.75191 5.37451 0.030697 -0.004365 0.005733 10.74700 3.75191 3.87362 -0.030697 -0.004365 -0.005733 20.25252 5.16852 6.11672 -0.021775 -0.002106 -0.079795 17.61745 5.16852 3.12295 0.021775 -0.002106 0.079795 7.95068 2.87097 3.12718 0.021775 0.002106 0.079795 10.58574 2.87097 6.12094 -0.021775 0.002106 -0.079795 20.39183 6.69959 4.22872 -0.016409 -0.156459 0.031195 17.47814 6.69959 5.01095 0.016409 -0.156459 -0.031195 7.81137 1.33991 5.01518 0.016409 0.156459 -0.031195 10.72505 1.33991 4.23295 -0.016409 0.156459 0.031195 19.93739 1.37228 8.87803 0.000613 0.003459 0.000998 17.93258 1.37228 0.36164 -0.000613 0.003459 -0.000998 8.26581 6.66721 0.36587 -0.000613 -0.003459 -0.000998 10.27062 6.66721 8.88226 0.000613 -0.003459 0.000998 20.71231 2.92131 1.49865 0.022189 -0.001988 0.039431 17.15766 2.92131 7.74102 -0.022189 -0.001988 -0.039431 7.49089 5.11818 7.74524 -0.022189 0.001988 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-0.038245 -0.011466 8.49223 2.24756 7.76064 0.008541 0.038245 -0.011466 10.04419 2.24756 1.48749 -0.008541 0.038245 0.011466 19.19500 2.19123 6.14109 0.079285 -0.008817 0.028660 18.67497 2.19123 3.09857 -0.079285 -0.008817 -0.028660 9.00820 5.84827 3.10280 -0.079285 0.008817 -0.028660 9.52822 5.84827 6.14532 0.079285 0.008817 0.028660 3.51628 2.98348 3.14881 -0.024135 0.008619 0.072426 15.02014 2.98348 6.09931 0.024135 0.008619 -0.072426 24.68692 5.05602 6.09508 0.024135 -0.008619 -0.072426 13.18305 5.05602 3.14458 -0.024135 -0.008619 0.072426 11.93185 0.00000 7.81548 0.103910 0.000000 0.072112 6.60457 0.00000 1.43264 -0.103910 0.000000 -0.072112 1.68296 0.00000 2.25701 0.072271 0.000000 -0.174928 16.85346 0.00000 6.99111 -0.072271 0.000000 0.174928 0.42907 0.00000 3.14660 0.007401 0.000000 0.008077 18.10735 0.00000 6.10153 -0.007401 0.000000 -0.008077 10.56552 0.00000 7.10195 -0.104385 0.000000 -0.056039 7.97090 0.00000 2.14618 0.104385 0.000000 0.056039 9.01644 0.00000 7.44412 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3.25569 -0.040892 0.015974 0.120877 8.14307 6.28027 3.25991 -0.040892 -0.015974 0.120877 10.39335 6.28027 5.98821 0.040892 -0.015974 -0.120877 18.75150 1.60629 6.79612 -0.000900 0.019067 -0.025539 19.11847 1.60629 2.44354 0.000900 0.019067 0.025539 9.45170 6.43320 2.44777 0.000900 -0.019067 0.025539 9.08472 6.43320 6.80035 -0.000900 -0.019067 -0.025539 3.63446 2.00503 3.08310 0.000757 0.008013 -0.048315 14.90196 2.00503 6.16503 -0.000757 0.008013 0.048315 24.56873 6.03447 6.16080 -0.000757 -0.008013 0.048315 13.30124 6.03447 3.07887 0.000757 -0.008013 -0.048315 21.98270 3.15798 2.69196 0.055257 0.021812 -0.024109 15.88726 3.15798 6.54771 -0.055257 0.021812 0.024109 6.22049 4.88152 6.55194 -0.055257 -0.021812 0.024109 12.31593 4.88152 2.69619 0.055257 -0.021812 -0.024109 12.86364 0.00000 7.47288 0.036465 0.000000 -0.073167 5.67278 0.00000 1.77525 -0.036465 0.000000 0.073167 11.97854 0.00000 8.79604 -0.120242 0.000000 0.083447 6.55788 0.00000 0.45209 0.120242 0.000000 -0.083447 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5391679699 eV energy without entropy= -689.5391679699 energy(sigma->0) = -689.53916797 d Force = 0.1440839E-01[ 0.117E-01, 0.171E-01] d Energy = 0.1472295E-01-0.315E-03 d Force =-0.2267209E+01[-0.227E+01,-0.227E+01] d Ewald =-0.1175141E+01-0.109E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014723 1 .order -0.014720 -0.017362 -0.012079 (g-gl).g = 0.541E-01 g.g = 0.883E-01 gl.gl = 0.113E+00 g(Force) = 0.800E-01 g(Stress)= 0.831E-02 ortho =-0.939E-03 gamma = 0.47859 trial = 0.19767 opt step = 0.64972 (harmonic = 0.64972) maximal distance =0.02831093 next E = -689.552978 (d E = -0.02853) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1190803E-01 (-0.9761995E+00) number of electron 560.0000039 magnetization augmentation part 35.0882891 magnetization free energy = -0.676629632278E+03 energy without entropy= -0.676629632278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.1943914E-01 (-0.2347884E-01) number of electron 560.0000039 magnetization augmentation part 35.0919944 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0018 1.0018 free energy = -0.676649071421E+03 energy without entropy= -0.676649071421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.1680759E-02 (-0.5490260E-03) number of electron 560.0000039 magnetization augmentation part 35.0950605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3975 1.0517 1.7432 free energy = -0.676647390662E+03 energy without entropy= -0.676647390662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) : 0.2323025E-03 (-0.3110682E-03) number of electron 560.0000039 magnetization augmentation part 35.0955343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4211 2.1952 1.0340 1.0340 free energy = -0.676647158360E+03 energy without entropy= -0.676647158360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.3637961E-04 (-0.4905082E-04) number of electron 560.0000039 magnetization augmentation part 35.0944116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3614 2.3673 1.1206 1.1206 0.8371 free energy = -0.676647194740E+03 energy without entropy= -0.676647194740E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.8050607E-05 (-0.8996502E-05) number of electron 560.0000039 magnetization augmentation part 35.0944116 magnetization free energy = -0.676647202790E+03 energy without entropy= -0.676647202790E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9358 2 -34.9358 3 -34.7374 4 -34.7374 5 -34.4934 6 -34.4934 7 -34.4934 8 -34.4934 9 -38.6601 10 -39.1698 11 -38.5044 12 -38.5044 13 -38.3399 14 -38.3399 15 -38.3399 16 -38.3399 17 -94.6714 18 -94.6714 19 -94.6714 20 -94.6714 21 -94.5005 22 -94.5005 23 -94.5005 24 -94.5005 25 -93.6887 26 -93.6887 27 -93.3847 28 -93.3847 29 -93.0068 30 -93.0068 31 -93.0068 32 -93.0068 33 -74.0679 34 -74.0679 35 -74.0679 36 -74.0679 37 -74.1761 38 -74.1761 39 -74.1761 40 -74.1761 41 -74.2283 42 -74.2283 43 -74.2283 44 -74.2283 45 -74.3524 46 -74.3524 47 -74.3524 48 -74.3524 49 -74.2734 50 -74.2734 51 -74.2734 52 -74.2734 53 -74.2573 54 -74.2573 55 -74.2573 56 -74.2573 57 -74.3507 58 -74.3507 59 -74.3507 60 -74.3507 61 -73.8582 62 -73.8582 63 -73.8582 64 -73.8582 65 -75.5806 66 -75.5806 67 -74.9686 68 -74.9686 69 -74.8751 70 -74.8751 71 -74.8751 72 -74.8751 73 -74.3050 74 -74.3050 75 -74.3050 76 -74.3050 77 -74.6626 78 -74.6626 79 -74.6626 80 -74.6626 81 -74.6834 82 -74.6834 83 -74.6834 84 -74.6834 85 -74.9765 86 -74.9765 87 -38.6754 88 -38.6754 89 -39.3511 90 -39.3511 91 -37.7663 92 -37.7663 93 -39.0823 94 -39.0823 95 -37.9040 96 -37.9039 97 -37.9040 98 -37.9039 99 -38.5025 100 -38.5025 101 -38.5025 102 -38.5025 103 -37.5712 104 -37.5713 105 -37.5712 106 -37.5713 107 -38.1181 108 -38.1181 109 -38.1181 110 -38.1181 111 -38.3002 112 -38.3000 113 -38.3002 114 -38.3000 115 -38.3564 116 -38.3564 117 -38.3564 118 -38.3564 119 -38.2368 120 -38.2369 121 -38.2368 122 -38.2369 123 -37.8650 124 -37.8648 125 -37.8650 126 -37.8648 127 -38.4102 128 -38.4102 129 -38.5573 130 -38.5573 E-fermi : 0.0627 XC(G=0): -8.8314 alpha+bet : -8.1906 Fermi energy: 0.0627429947 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6721 2.00000 2 -27.6721 2.00000 3 -27.4866 2.00000 4 -27.4866 2.00000 5 -27.2420 2.00000 6 -27.2419 2.00000 7 -27.2346 2.00000 8 -27.2345 2.00000 9 -23.2346 2.00000 10 -23.2212 2.00000 11 -23.1660 2.00000 12 -23.1613 2.00000 13 -23.0252 2.00000 14 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5529239665 eV energy without entropy= -689.5529239665 energy(sigma->0) = -689.55292397 d Force = 0.1289633E-01[-0.107E-02, 0.269E-01] d Energy = 0.1375600E-01-0.860E-03 d Force =-0.5171459E+01[-0.516E+01,-0.518E+01] d Ewald =-0.2659240E+01-0.251E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.4822199E-02 (-0.1908681E+00) number of electron 560.0000038 magnetization augmentation part 35.0852564 magnetization free energy = -0.676652016938E+03 energy without entropy= -0.676652016938E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.3391055E-02 (-0.4656394E-02) number of electron 560.0000038 magnetization augmentation part 35.0972465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0058 1.0058 free energy = -0.676655407993E+03 energy without entropy= -0.676655407993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9088 total energy-change (2. order) : 0.3380332E-03 (-0.1205647E-03) number of electron 560.0000038 magnetization augmentation part 35.1005681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3585 1.0720 1.6449 free energy = -0.676655069960E+03 energy without entropy= -0.676655069960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) : 0.4280463E-04 (-0.6184900E-04) number of electron 560.0000038 magnetization augmentation part 35.0998984 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3839 2.0944 1.0286 1.0286 free energy = -0.676655027156E+03 energy without entropy= -0.676655027156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) :-0.7911462E-05 (-0.9785476E-05) number of electron 560.0000038 magnetization augmentation part 35.0998984 magnetization free energy = -0.676655035067E+03 energy without entropy= -0.676655035067E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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----------------------------------------------------------------------------------- 13.18568 0.00000 3.92004 -0.048802 -0.000000 0.004067 5.35338 0.00000 5.32026 0.048802 -0.000000 -0.004067 2.97132 0.00000 8.54504 0.057057 -0.000000 -0.000003 15.56774 0.00000 0.69526 -0.057057 -0.000000 0.000003 22.40819 4.99721 7.81064 0.052843 0.013234 0.010345 15.47132 4.99721 1.41288 -0.052843 0.013234 -0.010345 5.80109 3.03413 1.42126 -0.052843 -0.013234 -0.010345 12.73796 3.03413 7.81903 0.052843 -0.013234 0.010345 9.26953 0.00000 4.62015 -0.000000 -0.000000 0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.43442 4.01567 4.62434 0.000000 -0.000000 0.000000 14.10464 4.01567 4.61595 -0.000000 -0.000000 0.000000 19.13076 4.00856 2.28964 -0.017973 0.024376 0.009806 18.74875 4.00856 6.93388 0.017973 0.024376 -0.009806 9.07852 4.02278 6.94227 0.017973 -0.024376 -0.009806 9.46054 4.02278 2.29803 -0.017973 -0.024376 0.009806 20.82758 5.36725 4.75867 -0.095493 -0.076077 -0.046099 17.05193 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0.043691 20.41911 4.27987 3.86199 0.001130 -0.042430 0.001938 17.46040 4.27987 5.36153 -0.001130 -0.042430 -0.001938 7.79018 3.75148 5.36992 -0.001130 0.042430 -0.001938 10.74888 3.75148 3.87038 0.001130 0.042430 0.001938 20.25855 5.16077 6.10685 -0.043161 -0.033270 0.040909 17.62096 5.16077 3.11668 0.043161 -0.033270 -0.040909 7.95073 2.87057 3.12506 0.043161 0.033270 -0.040909 10.58833 2.87057 6.11523 -0.043161 0.033270 0.040909 20.39551 6.68556 4.21948 -0.038497 -0.007952 -0.004352 17.48400 6.68556 5.00405 0.038497 -0.007952 0.004352 7.81377 1.34579 5.01243 0.038497 0.007952 0.004352 10.72529 1.34579 4.22786 -0.038497 0.007952 -0.004352 19.93796 1.37382 8.87297 -0.014820 -0.017516 -0.005866 17.94155 1.37382 0.35055 0.014820 -0.017516 0.005866 8.27133 6.65753 0.35894 0.014820 0.017516 0.005866 10.26773 6.65753 8.88136 -0.014820 0.017516 -0.005866 20.72049 2.92721 1.48779 -0.002074 -0.007792 0.096921 17.15902 2.92721 7.73573 0.002074 -0.007792 -0.096921 7.48879 5.10414 7.74412 0.002074 0.007792 -0.096921 11.05027 5.10414 1.49618 -0.002074 0.007792 0.096921 22.31144 5.42353 4.87118 0.116222 0.048596 -0.007361 15.56807 5.42353 4.35234 -0.116222 0.048596 0.007361 5.89785 2.60782 4.36073 -0.116222 -0.048596 0.007361 12.64121 2.60782 4.87957 0.116222 -0.048596 -0.007361 3.38786 2.62527 0.16003 -0.004305 0.027513 -0.021365 15.15120 2.62527 9.08027 0.004305 0.027513 0.021365 24.82143 5.40608 9.07188 0.004305 -0.027513 0.021365 13.05808 5.40608 0.15164 -0.004305 -0.027513 -0.021365 0.69765 0.00000 2.20854 0.116805 -0.000000 -0.166521 17.84141 0.00000 7.03176 -0.116805 -0.000000 0.166521 9.65172 0.00000 6.68158 -0.145991 -0.000000 -0.210982 8.88734 0.00000 2.55872 0.145991 -0.000000 0.210982 3.48307 2.80734 6.05317 0.141855 -0.036753 0.075712 15.05599 2.80734 3.18713 -0.141855 -0.036753 -0.075712 24.72621 5.22400 3.17874 -0.141855 0.036753 -0.075712 13.15330 5.22400 6.04478 0.141855 0.036753 0.075712 19.72133 5.78670 1.47960 0.086458 0.056836 0.035800 18.15818 5.78670 7.74392 -0.086458 0.056836 -0.035800 8.48795 2.24465 7.75231 -0.086458 -0.056836 -0.035800 10.05111 2.24465 1.48799 0.086458 -0.056836 0.035800 19.19928 2.18220 6.13804 0.170147 0.075424 -0.063768 18.68023 2.18220 3.08548 -0.170147 0.075424 0.063768 9.01001 5.84915 3.09387 -0.170147 -0.075424 0.063768 9.52905 5.84915 6.14643 0.170147 -0.075424 -0.063768 3.51723 2.97708 3.14886 -0.012440 0.012369 0.066900 15.02182 2.97708 6.09144 0.012440 0.012369 -0.066900 24.69205 5.05427 6.08305 0.012440 -0.012369 -0.066900 13.18746 5.05427 3.14047 -0.012440 -0.012369 0.066900 11.93889 0.00000 7.81501 0.026125 -0.000000 -0.004239 6.60017 0.00000 1.42528 -0.026125 -0.000000 0.004239 1.68989 0.00000 2.24491 0.114335 -0.000000 -0.166207 16.84917 0.00000 6.99539 -0.114335 -0.000000 0.166207 0.45593 0.00000 3.15557 -0.032064 -0.000000 0.152096 18.08313 0.00000 6.08473 0.032064 -0.000000 -0.152096 10.57427 0.00000 7.09095 0.072383 -0.000000 0.000661 7.96479 0.00000 2.14934 -0.072383 -0.000000 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-0.003374 0.030496 -0.110918 17.81302 1.75941 3.25976 0.003374 0.030496 0.110918 8.14279 6.27194 3.26815 0.003374 -0.030496 0.110918 10.39627 6.27194 5.97215 -0.003374 -0.030496 -0.110918 18.77314 1.59382 6.79702 -0.052469 -0.055727 0.043121 19.10637 1.59382 2.42651 0.052469 -0.055727 -0.043121 9.43614 6.43753 2.43489 0.052469 0.055727 -0.043121 9.10292 6.43753 6.80540 -0.052469 0.055727 0.043121 3.63625 1.99904 3.08079 0.002972 0.003183 -0.045416 14.90280 1.99904 6.15951 -0.002972 0.003183 0.045416 24.57303 6.03230 6.15112 -0.002972 -0.003183 0.045416 13.30648 6.03230 3.07240 0.002972 -0.003183 -0.045416 21.99174 3.15194 2.68339 0.031966 0.033807 -0.029843 15.88777 3.15194 6.54014 -0.031966 0.033807 0.029843 6.21754 4.87941 6.54852 -0.031966 -0.033807 0.029843 12.32152 4.87941 2.69177 0.031966 -0.033807 -0.029843 12.86919 0.00000 7.47240 0.091074 -0.000000 -0.060351 5.66987 0.00000 1.76790 -0.091074 -0.000000 0.060351 11.97940 0.00000 8.79371 -0.087047 -0.000000 0.162127 6.55966 0.00000 0.44659 0.087047 -0.000000 -0.162127 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5689579892 eV energy without entropy= -689.5689579892 energy(sigma->0) = -689.56895799 d Force = 0.1476094E-01[ 0.133E-01, 0.163E-01] d Energy = 0.1603402E-01-0.127E-02 d Force =-0.9413949E+00[-0.935E+00,-0.948E+00] d Ewald = 0.2304544E+01-0.325E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016034 1 .order -0.016062 -0.017695 -0.014428 (g-gl).g = 0.113E+00 g.g = 0.112E+00 gl.gl = 0.883E-01 g(Force) = 0.106E+00 g(Stress)= 0.649E-02 ortho =-0.387E-03 gamma = 1.27677 trial = 0.15830 opt step = 0.63321 (harmonic = 0.85750) maximal distance =0.03344650 next E = -689.600850 (d E = -0.04793) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.2361472E-01 (-0.1713056E+01) number of electron 560.0000038 magnetization augmentation part 35.0730092 magnetization free energy = -0.676631412440E+03 energy without entropy= -0.676631412440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.3010798E-01 (-0.4182840E-01) number of electron 560.0000038 magnetization augmentation part 35.1091909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0071 1.0071 free energy = -0.676661520421E+03 energy without entropy= -0.676661520421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.3047227E-02 (-0.1062659E-02) number of electron 560.0000038 magnetization augmentation part 35.1176722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3617 1.0703 1.6532 free energy = -0.676658473194E+03 energy without entropy= -0.676658473194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) : 0.4038369E-03 (-0.5615387E-03) number of electron 560.0000038 magnetization augmentation part 35.1153361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3795 2.0821 1.0283 1.0283 free energy = -0.676658069357E+03 energy without entropy= -0.676658069357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9472 total energy-change (2. order) :-0.4217274E-04 (-0.8753159E-04) number of electron 560.0000038 magnetization augmentation part 35.1111024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 2.3415 1.1287 1.1287 0.8559 free energy = -0.676658111530E+03 energy without entropy= -0.676658111530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) :-0.2379090E-04 (-0.1913072E-04) number of electron 560.0000038 magnetization augmentation part 35.1109967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3497 2.3038 1.2388 1.2388 0.9835 0.9835 free energy = -0.676658135321E+03 energy without entropy= -0.676658135321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6592 total energy-change (2. order) : 0.6471673E-06 (-0.1932020E-05) number of electron 560.0000038 magnetization augmentation part 35.1109967 magnetization free energy = -0.676658134674E+03 energy without entropy= -0.676658134674E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9153 2 -34.9153 3 -34.7360 4 -34.7360 5 -34.4826 6 -34.4826 7 -34.4826 8 -34.4826 9 -38.6328 10 -39.1727 11 -38.4438 12 -38.4438 13 -38.3258 14 -38.3258 15 -38.3258 16 -38.3258 17 -94.6435 18 -94.6435 19 -94.6435 20 -94.6435 21 -94.5064 22 -94.5064 23 -94.5064 24 -94.5064 25 -93.6835 26 -93.6835 27 -93.3873 28 -93.3873 29 -93.0014 30 -93.0014 31 -93.0014 32 -93.0014 33 -74.1005 34 -74.1005 35 -74.1005 36 -74.1005 37 -74.1647 38 -74.1647 39 -74.1647 40 -74.1647 41 -74.2270 42 -74.2270 43 -74.2270 44 -74.2270 45 -74.3111 46 -74.3111 47 -74.3111 48 -74.3111 49 -74.2710 50 -74.2710 51 -74.2710 52 -74.2710 53 -74.2255 54 -74.2255 55 -74.2255 56 -74.2255 57 -74.3089 58 -74.3089 59 -74.3089 60 -74.3089 61 -73.8782 62 -73.8782 63 -73.8782 64 -73.8782 65 -75.5399 66 -75.5399 67 -74.9494 68 -74.9494 69 -74.8399 70 -74.8400 71 -74.8399 72 -74.8400 73 -74.3256 74 -74.3256 75 -74.3256 76 -74.3256 77 -74.6482 78 -74.6482 79 -74.6482 80 -74.6482 81 -74.6576 82 -74.6576 83 -74.6576 84 -74.6576 85 -74.9490 86 -74.9490 87 -38.6904 88 -38.6904 89 -39.2193 90 -39.2193 91 -37.7781 92 -37.7781 93 -39.0990 94 -39.0990 95 -37.8562 96 -37.8563 97 -37.8562 98 -37.8563 99 -38.4237 100 -38.4236 101 -38.4237 102 -38.4236 103 -37.6034 104 -37.6034 105 -37.6034 106 -37.6034 107 -38.1505 108 -38.1504 109 -38.1505 110 -38.1504 111 -38.3338 112 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1.99311 6.15077 -0.005033 0.014063 0.037487 24.56812 6.02912 6.13632 -0.005033 -0.014063 0.037487 13.30664 6.02912 3.06213 0.005033 -0.014063 -0.037487 21.99371 3.14618 2.66970 -0.035603 0.050291 -0.062130 15.88105 3.14618 6.52875 0.035603 0.050291 0.062130 6.21056 4.87605 6.54319 0.035603 -0.050291 0.062130 12.32321 4.87605 2.68415 -0.035603 -0.050291 -0.062130 12.86996 0.00000 7.46671 0.130624 -0.000000 -0.030669 5.66382 0.00000 1.76063 -0.130624 -0.000000 0.030669 11.97296 0.00000 8.79025 -0.043461 -0.000000 0.107276 6.56082 0.00000 0.43709 0.043461 -0.000000 -0.107276 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5967380368 eV energy without entropy= -689.5967380368 energy(sigma->0) = -689.59673804 d Force = 0.2564616E-01[ 0.115E-01, 0.398E-01] d Energy = 0.2778005E-01-0.213E-02 d Force =-0.2747110E+01[-0.269E+01,-0.281E+01] d Ewald = 0.7017120E+01-0.976E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.1174433E-01 (-0.2788211E+00) number of electron 560.0000041 magnetization augmentation part 35.0993453 magnetization free energy = -0.676646390989E+03 energy without entropy= -0.676646390989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.4881566E-02 (-0.6782097E-02) number of electron 560.0000041 magnetization augmentation part 35.1139168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0030 1.0030 free energy = -0.676651272556E+03 energy without entropy= -0.676651272556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.5110408E-03 (-0.1784462E-03) number of electron 560.0000041 magnetization augmentation part 35.1178975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3480 1.0785 1.6175 free energy = -0.676650761515E+03 energy without entropy= -0.676650761515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) : 0.6930997E-04 (-0.9013309E-04) number of electron 560.0000041 magnetization augmentation part 35.1170561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3842 2.0926 1.0300 1.0300 free energy = -0.676650692205E+03 energy without entropy= -0.676650692205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9472 total energy-change (2. order) :-0.1034140E-04 (-0.1436027E-04) number of electron 560.0000041 magnetization augmentation part 35.1153346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3635 2.3512 1.1248 1.1248 0.8533 free energy = -0.676650702546E+03 energy without entropy= -0.676650702546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8288 total energy-change (2. order) :-0.5593865E-05 (-0.3050845E-05) number of electron 560.0000041 magnetization augmentation part 35.1153346 magnetization free energy = -0.676650708140E+03 energy without entropy= -0.676650708140E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9084 2 -34.9084 3 -34.7361 4 -34.7361 5 -34.4795 6 -34.4795 7 -34.4795 8 -34.4795 9 -38.6240 10 -39.1740 11 -38.4246 12 -38.4246 13 -38.3218 14 -38.3218 15 -38.3218 16 -38.3218 17 -94.6347 18 -94.6347 19 -94.6347 20 -94.6347 21 -94.5090 22 -94.5090 23 -94.5090 24 -94.5090 25 -93.6817 26 -93.6817 27 -93.3884 28 -93.3884 29 -93.0003 30 -93.0003 31 -93.0003 32 -93.0003 33 -74.1117 34 -74.1117 35 -74.1117 36 -74.1117 37 -74.1613 38 -74.1613 39 -74.1613 40 -74.1613 41 -74.2270 42 -74.2270 43 -74.2270 44 -74.2270 45 -74.2970 46 -74.2970 47 -74.2970 48 -74.2970 49 -74.2703 50 -74.2703 51 -74.2703 52 -74.2703 53 -74.2165 54 -74.2166 55 -74.2165 56 -74.2166 57 -74.2963 58 -74.2963 59 -74.2963 60 -74.2963 61 -73.8849 62 -73.8849 63 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1.75770 -0.146725 0.000000 0.018934 11.97036 0.00000 8.78886 -0.025779 0.000000 0.084386 6.56128 0.00000 0.43325 0.025779 0.000000 -0.084386 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5992902011 eV energy without entropy= -689.5992902011 energy(sigma->0) = -689.59929020 d Force = 0.2356824E-02[ 0.679E-04, 0.465E-02] d Energy = 0.2552164E-02-0.195E-03 d Force =-0.1074144E+01[-0.106E+01,-0.108E+01] d Ewald = 0.2875424E+01-0.395E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.5841324E-02 (-0.3402517E+00) number of electron 560.0000042 magnetization augmentation part 35.0994604 magnetization free energy = -0.676656543870E+03 energy without entropy= -0.676656543870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.5865859E-02 (-0.8042739E-02) number of electron 560.0000042 magnetization augmentation part 35.1139077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8703 0.8703 free energy = -0.676662409729E+03 energy without entropy= -0.676662409729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9120 total energy-change (2. order) : 0.6121427E-03 (-0.1876047E-03) number of electron 560.0000042 magnetization augmentation part 35.1158884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4167 1.0453 1.7882 free energy = -0.676661797587E+03 energy without entropy= -0.676661797587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) : 0.1098165E-03 (-0.1357556E-03) number of electron 560.0000042 magnetization augmentation part 35.1143312 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 2.2288 0.9718 0.9718 free energy = -0.676661687770E+03 energy without entropy= -0.676661687770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.1433307E-04 (-0.1985003E-04) number of electron 560.0000042 magnetization augmentation part 35.1135541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3732 2.4886 1.0740 1.0740 0.8560 free energy = -0.676661702103E+03 energy without entropy= -0.676661702103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) :-0.5251924E-05 (-0.5707600E-05) number of electron 560.0000042 magnetization augmentation part 35.1135541 magnetization free energy = -0.676661707355E+03 energy without entropy= -0.676661707355E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9063 2 -34.9063 3 -34.7350 4 -34.7350 5 -34.4736 6 -34.4736 7 -34.4736 8 -34.4736 9 -38.6089 10 -39.1805 11 -38.4193 12 -38.4193 13 -38.3119 14 -38.3119 15 -38.3119 16 -38.3119 17 -94.6352 18 -94.6352 19 -94.6352 20 -94.6352 21 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0.127E-06 0.482E-04 0.580E+02 0.136E-05 -.185E+02 -.650E+02 0.127E-11 0.213E+02 0.691E+01 0.000E+00 -.279E+01 -.941E-03 -.127E-06 -.482E-04 0.776E+01 -.940E-06 -.795E+02 -.779E+01 -.154E-11 0.877E+02 0.161E-01 0.000E+00 -.810E+01 0.696E-03 0.962E-07 0.214E-03 -.776E+01 0.940E-06 0.795E+02 0.779E+01 0.105E-11 -.877E+02 -.161E-01 0.000E+00 0.810E+01 -.696E-03 -.962E-07 -.214E-03 ----------------------------------------------------------------------------------------------- -.141E-09 -.137E-09 0.250E-09 -.210E-12 -.243E-12 -.284E-12 -.187E-13 0.355E-14 0.000E+00 0.717E-11 0.137E-10 0.605E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18203 0.00000 3.90591 -0.067760 -0.000000 0.010584 5.34727 0.00000 5.31018 0.067760 -0.000000 -0.010584 2.95154 0.00000 8.52634 0.057284 -0.000000 0.006215 15.57776 0.00000 0.68975 -0.057284 -0.000000 -0.006215 22.40354 4.99219 7.78148 0.058114 0.015743 0.002085 15.46757 4.99219 1.39473 -0.058114 0.015743 -0.002085 5.79667 3.02268 1.41467 -0.058114 -0.015743 -0.002085 12.73264 3.02268 7.80142 0.058114 -0.015743 0.002085 9.26465 0.00000 4.60805 -0.000000 -0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.42920 4.00743 4.61802 -0.000000 -0.000000 -0.000000 14.10010 4.00743 4.59807 -0.000000 -0.000000 -0.000000 19.13286 3.99983 2.26267 -0.021112 -0.009597 0.090853 18.73826 3.99983 6.91353 0.021112 -0.009597 -0.090853 9.06735 4.01504 6.93348 0.021112 0.009597 -0.090853 9.46195 4.01504 2.28262 -0.021112 0.009597 0.090853 20.82453 5.34645 4.73559 0.011389 0.081471 -0.067786 17.04659 5.34645 4.44062 -0.011389 0.081471 0.067786 7.37568 2.66842 4.46056 -0.011389 -0.081471 0.067786 11.15362 2.66842 4.75553 0.011389 -0.081471 -0.067786 16.60944 2.68947 9.08629 0.028344 -0.072431 -0.111988 21.26168 2.68947 0.08992 -0.028344 -0.072431 0.111988 11.59077 5.32540 0.10986 -0.028344 0.072431 0.111988 6.93853 5.32540 9.10623 0.028344 0.072431 -0.111988 3.80815 0.00000 2.46532 0.014932 -0.000000 -0.000675 14.72116 0.00000 6.75078 -0.014932 -0.000000 0.000675 2.08188 0.00000 5.52227 0.002688 -0.000000 -0.052669 16.44742 0.00000 3.69382 -0.002688 -0.000000 0.052669 22.69661 6.23931 1.28577 0.056032 0.028109 -0.042961 15.17450 6.23931 7.89044 -0.056032 0.028109 0.042961 5.50359 1.77555 7.91038 -0.056032 -0.028109 0.042961 13.02571 1.77555 1.30571 0.056032 -0.028109 -0.042961 19.99880 3.77533 8.45693 -0.001857 0.020665 0.039897 17.87232 3.77533 0.71927 0.001857 0.020665 -0.039897 8.20141 4.23954 0.73922 0.001857 -0.020665 -0.039897 10.32789 4.23954 8.47688 -0.001857 -0.020665 0.039897 20.41544 4.26358 3.83900 0.012041 -0.202542 -0.040460 17.45568 4.26358 5.33720 -0.012041 -0.202542 0.040460 7.78477 3.75129 5.35715 -0.012041 0.202542 0.040460 10.74453 3.75129 3.85895 0.012041 0.202542 -0.040460 20.25347 5.14459 6.08085 -0.034494 -0.078253 0.137654 17.61764 5.14459 3.09536 0.034494 -0.078253 -0.137654 7.94674 2.87028 3.11530 0.034494 0.078253 -0.137654 10.58257 2.87028 6.10079 -0.034494 0.078253 0.137654 20.38735 6.65948 4.19298 -0.070460 0.174977 -0.060102 17.48376 6.65948 4.98323 0.070460 0.174977 0.060102 7.81286 1.35539 5.00317 0.070460 -0.174977 0.060102 10.71645 1.35539 4.21292 -0.070460 -0.174977 -0.060102 19.92355 1.37535 8.85269 0.023131 0.007226 -0.025263 17.94757 1.37535 0.32352 -0.023131 0.007226 0.025263 8.27666 6.63952 0.34346 -0.023131 -0.007226 0.025263 10.25264 6.63952 8.87263 0.023131 -0.007226 -0.025263 20.72260 2.93603 1.46277 0.078017 -0.050716 -0.056133 17.14851 2.93603 7.71343 -0.078017 -0.050716 0.056133 7.47761 5.07884 7.73338 -0.078017 0.050716 0.056133 11.05170 5.07884 1.48272 0.078017 0.050716 -0.056133 22.31102 5.41387 4.84436 -0.033827 0.005693 0.005069 15.56009 5.41387 4.33185 0.033827 0.005693 -0.005069 5.88919 2.60099 4.35179 0.033827 -0.005693 -0.005069 12.64012 2.60099 4.86430 -0.033827 -0.005693 0.005069 3.38560 2.62658 0.15225 0.071660 0.024713 -0.017618 15.14371 2.62658 9.06384 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0.017670 15.58503 2.02452 3.46475 -0.092891 0.117050 -0.017670 25.25594 5.99035 3.44481 -0.092891 -0.117050 -0.017670 12.61518 5.99035 5.73140 0.092891 -0.117050 0.017670 20.70737 5.86079 1.30432 0.009723 -0.044905 -0.001492 17.16375 5.86079 7.87189 -0.009723 -0.044905 0.001492 7.49284 2.15408 7.89183 -0.009723 0.044905 0.001492 11.03646 2.15408 1.32426 0.009723 0.044905 -0.001492 19.55581 6.34062 2.24947 0.065617 -0.001618 0.042443 18.31531 6.34062 6.92673 -0.065617 -0.001618 -0.042443 8.64440 1.67425 6.94668 -0.065617 0.001618 -0.042443 9.88490 1.67425 2.26942 0.065617 0.001618 0.042443 20.06372 1.76026 5.91432 0.068418 -0.024090 -0.112264 17.80740 1.76026 3.26188 -0.068418 -0.024090 0.112264 8.13649 6.25461 3.28183 -0.068418 0.024090 0.112264 10.39281 6.25461 5.93426 0.068418 0.024090 -0.112264 18.79503 1.57004 6.78964 0.039783 0.053701 -0.107958 19.07609 1.57004 2.38656 -0.039783 0.053701 0.107958 9.40518 6.44483 2.40651 -0.039783 -0.053701 0.107958 9.12412 6.44483 6.80959 0.039783 -0.053701 -0.107958 3.63605 1.98832 3.07273 0.008605 0.013249 -0.030119 14.89325 1.98832 6.14336 -0.008605 0.013249 0.030119 24.56415 6.02655 6.12342 -0.008605 -0.013249 0.030119 13.30696 6.02655 3.05279 0.008605 -0.013249 -0.030119 21.99519 3.14189 2.65680 -0.042328 0.053865 -0.062102 15.87592 3.14189 6.51940 0.042328 0.053865 0.062102 6.20502 4.87298 6.53935 0.042328 -0.053865 0.062102 12.32429 4.87298 2.67674 -0.042328 -0.053865 -0.062102 12.87173 0.00000 7.46159 0.086961 -0.000000 0.020722 5.65757 0.00000 1.75450 -0.086961 -0.000000 -0.020722 11.96719 0.00000 8.78796 -0.010128 -0.000000 0.046403 6.56211 0.00000 0.42814 0.010128 -0.000000 -0.046403 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6197762721 eV energy without entropy= -689.6197762721 energy(sigma->0) = -689.61977627 d Force = 0.2058946E-01[ 0.176E-01, 0.236E-01] d Energy = 0.2048607E-01 0.103E-03 d Force = 0.5376630E+01[ 0.540E+01, 0.535E+01] d Ewald = 0.8842451E+01-0.347E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020486 1 .order -0.020395 -0.023622 -0.017167 (g-gl).g = 0.144E+00 g.g = 0.144E+00 gl.gl = 0.112E+00 g(Force) = 0.143E+00 g(Stress)= 0.751E-03 ortho = 0.870E-04 gamma = 1.28085 trial = 0.16425 opt step = 0.50988 (harmonic = 0.60106) maximal distance =0.03619751 next E = -689.638691 (d E = -0.03940) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.2108770E-01 (-0.1505442E+01) number of electron 560.0000043 magnetization augmentation part 35.0806448 magnetization free energy = -0.676640614407E+03 energy without entropy= -0.676640614407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) :-0.2594456E-01 (-0.3584392E-01) number of electron 560.0000043 magnetization augmentation part 35.1113606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8642 0.8642 free energy = -0.676666558971E+03 energy without entropy= -0.676666558971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.2685623E-02 (-0.8356122E-03) number of electron 560.0000043 magnetization augmentation part 35.1145982 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 1.0455 1.7843 free energy = -0.676663873348E+03 energy without entropy= -0.676663873348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) : 0.5102360E-03 (-0.5966783E-03) number of electron 560.0000043 magnetization augmentation part 35.1110340 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 2.2306 0.9674 0.9674 free energy = -0.676663363112E+03 energy without entropy= -0.676663363112E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.5113290E-04 (-0.8861411E-04) number of electron 560.0000043 magnetization augmentation part 35.1093985 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3682 2.4846 1.0659 1.0659 0.8564 free energy = -0.676663414245E+03 energy without entropy= -0.676663414245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.1501543E-04 (-0.2553960E-04) number of electron 560.0000043 magnetization augmentation part 35.1094778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 2.5713 1.0577 1.0577 1.1287 1.1287 free energy = -0.676663429260E+03 energy without entropy= -0.676663429260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) : 0.2805507E-05 (-0.3391394E-05) number of electron 560.0000043 magnetization augmentation part 35.1094778 magnetization free energy = -0.676663426455E+03 energy without entropy= -0.676663426455E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9037 2 -34.9037 3 -34.7321 4 -34.7321 5 -34.4608 6 -34.4608 7 -34.4608 8 -34.4608 9 -38.5779 10 -39.1931 11 -38.4108 12 -38.4108 13 -38.2900 14 -38.2900 15 -38.2900 16 -38.2900 17 -94.6353 18 -94.6353 19 -94.6353 20 -94.6353 21 -94.5098 22 -94.5098 23 -94.5098 24 -94.5098 25 -93.7105 26 -93.7105 27 -93.3856 28 -93.3856 29 -92.9745 30 -92.9745 31 -92.9745 32 -92.9745 33 -74.0906 34 -74.0906 35 -74.0906 36 -74.0906 37 -74.1584 38 -74.1584 39 -74.1584 40 -74.1584 41 -74.1822 42 -74.1822 43 -74.1822 44 -74.1822 45 -74.2952 46 -74.2952 47 -74.2952 48 -74.2952 49 -74.2831 50 -74.2831 51 -74.2831 52 -74.2831 53 -74.2244 54 -74.2244 55 -74.2244 56 -74.2244 57 -74.3188 58 -74.3188 59 -74.3188 60 -74.3188 61 -73.8830 62 -73.8830 63 -73.8830 64 -73.8830 65 -75.4695 66 -75.4695 67 -74.8831 68 -74.8831 69 -74.8340 70 -74.8340 71 -74.8340 72 -74.8340 73 -74.3392 74 -74.3392 75 -74.3392 76 -74.3392 77 -74.6162 78 -74.6162 79 -74.6162 80 -74.6162 81 -74.6433 82 -74.6433 83 -74.6433 84 -74.6433 85 -74.9122 86 -74.9122 87 -38.5766 88 -38.5766 89 -39.1152 90 -39.1152 91 -37.6743 92 -37.6743 93 -39.0042 94 -39.0042 95 -37.9222 96 -37.9222 97 -37.9222 98 -37.9222 99 -38.4514 100 -38.4513 101 -38.4514 102 -38.4513 103 -37.6632 104 -37.6632 105 -37.6632 106 -37.6632 107 -38.1659 108 -38.1659 109 -38.1659 110 -38.1659 111 -38.2837 112 -38.2836 113 -38.2837 114 -38.2836 115 -38.2376 116 -38.2377 117 -38.2376 118 -38.2377 119 -38.2119 120 -38.2120 121 -38.2119 122 -38.2120 123 -37.8353 124 -37.8352 125 -37.8353 126 -37.8352 127 -38.3206 128 -38.3206 129 -38.4647 130 -38.4647 E-fermi : 0.0787 XC(G=0): -8.8478 alpha+bet : -8.2198 Fermi energy: 0.0786616217 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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0.035202 12.32510 4.86935 2.66764 -0.000158 -0.047242 -0.035202 12.87481 0.00000 7.45567 -0.035663 -0.000000 0.102848 5.64957 0.00000 1.74777 0.035663 -0.000000 -0.102848 11.96051 0.00000 8.78605 0.022975 -0.000000 -0.033791 6.56386 0.00000 0.41738 -0.022975 -0.000000 0.033791 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6414966255 eV energy without entropy= -689.6414966255 energy(sigma->0) = -689.64149663 d Force = 0.2366235E-01[ 0.102E-01, 0.371E-01] d Energy = 0.2172035E-01 0.194E-02 d Force = 0.1144902E+02[ 0.115E+02, 0.114E+02] d Ewald = 0.1876417E+02-0.732E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.5398480E-02 (-0.8817092E-01) number of electron 560.0000043 magnetization augmentation part 35.1005615 magnetization free energy = -0.676658030780E+03 energy without entropy= -0.676658030780E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.1522663E-02 (-0.2095219E-02) number of electron 560.0000043 magnetization augmentation part 35.1078837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8722 0.8722 free energy = -0.676659553443E+03 energy without entropy= -0.676659553443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.1616799E-03 (-0.5023622E-04) number of electron 560.0000043 magnetization augmentation part 35.1089554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 1.0474 1.7393 free energy = -0.676659391763E+03 energy without entropy= -0.676659391763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) : 0.2901538E-04 (-0.3386222E-04) number of electron 560.0000043 magnetization augmentation part 35.1082059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3841 2.2168 0.9677 0.9677 free energy = -0.676659362748E+03 energy without entropy= -0.676659362748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.5318732E-05 (-0.4989896E-05) number of electron 560.0000043 magnetization augmentation part 35.1082059 magnetization free energy = -0.676659368067E+03 energy without entropy= -0.676659368067E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9030 2 -34.9030 3 -34.7316 4 -34.7316 5 -34.4577 6 -34.4577 7 -34.4577 8 -34.4577 9 -38.5699 10 -39.1962 11 -38.4089 12 -38.4089 13 -38.2846 14 -38.2846 15 -38.2846 16 -38.2846 17 -94.6356 18 -94.6356 19 -94.6356 20 -94.6356 21 -94.5101 22 -94.5101 23 -94.5101 24 -94.5101 25 -93.7157 26 -93.7157 27 -93.3855 28 -93.3855 29 -92.9705 30 -92.9705 31 -92.9705 32 -92.9705 33 -74.0874 34 -74.0874 35 -74.0874 36 -74.0874 37 -74.1582 38 -74.1582 39 -74.1582 40 -74.1582 41 -74.1746 42 -74.1746 43 -74.1746 44 -74.1746 45 -74.2942 46 -74.2942 47 -74.2942 48 -74.2942 49 -74.2852 50 -74.2852 51 -74.2852 52 -74.2852 53 -74.2260 54 -74.2260 55 -74.2260 56 -74.2260 57 -74.3228 58 -74.3228 59 -74.3228 60 -74.3228 61 -73.8828 62 -73.8828 63 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0.009912 -0.045699 -0.028693 12.87555 0.00000 7.45423 -0.064783 0.000000 0.122365 5.64763 0.00000 1.74614 0.064783 0.000000 -0.122365 11.95890 0.00000 8.78559 0.030976 0.000000 -0.053305 6.56429 0.00000 0.41477 -0.030976 0.000000 0.053305 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6422801619 eV energy without entropy= -689.6422801619 energy(sigma->0) = -689.64228016 d Force = 0.1635042E-02[ 0.798E-03, 0.247E-02] d Energy = 0.7835364E-03 0.852E-03 d Force = 0.2799071E+01[ 0.280E+01, 0.279E+01] d Ewald = 0.4571795E+01-0.177E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.5477405E-02 (-0.2989029E+00) number of electron 560.0000041 magnetization augmentation part 35.1021618 magnetization free energy = -0.676664840152E+03 energy without entropy= -0.676664840152E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.6091630E-02 (-0.7136640E-02) number of electron 560.0000041 magnetization augmentation part 35.1089344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9907 0.9907 free energy = -0.676670931782E+03 energy without entropy= -0.676670931782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9120 total energy-change (2. order) : 0.4159118E-03 (-0.1589405E-03) number of electron 560.0000041 magnetization augmentation part 35.1102259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4399 1.0783 1.8016 free energy = -0.676670515870E+03 energy without entropy= -0.676670515870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) : 0.3353589E-04 (-0.8498959E-04) number of electron 560.0000041 magnetization augmentation part 35.1095685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4448 2.2818 1.0263 1.0263 free energy = -0.676670482334E+03 energy without entropy= -0.676670482334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.1245775E-04 (-0.1384464E-04) number of electron 560.0000041 magnetization augmentation part 35.1094427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 2.4817 1.1090 1.1090 0.8232 free energy = -0.676670494792E+03 energy without entropy= -0.676670494792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7808 total energy-change (2. order) :-0.2545734E-05 (-0.2379559E-05) number of electron 560.0000041 magnetization augmentation part 35.1094427 magnetization free energy = -0.676670497338E+03 energy without entropy= -0.676670497338E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9005 2 -34.9005 3 -34.7273 4 -34.7273 5 -34.4546 6 -34.4547 7 -34.4546 8 -34.4547 9 -38.5583 10 -39.1979 11 -38.4045 12 -38.4045 13 -38.2900 14 -38.2900 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-0.003852 2.93728 0.00000 8.51257 0.050411 0.000000 0.006408 15.58410 0.00000 0.68567 -0.050411 0.000000 -0.006408 22.40167 4.98984 7.75947 0.049807 0.007498 0.004608 15.46249 4.98984 1.38039 -0.049807 0.007498 -0.004608 5.79110 3.01347 1.40958 -0.049807 -0.007498 -0.004608 12.73028 3.01347 7.78866 0.049807 -0.007498 0.004608 9.26069 0.00000 4.59912 0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.42499 4.00166 4.61372 0.000000 0.000000 -0.000000 14.09639 4.00166 4.58453 0.000000 0.000000 -0.000000 19.13377 3.99330 2.24442 -0.032899 -0.019346 0.096608 18.73040 3.99330 6.89544 0.032899 -0.019346 -0.096608 9.05901 4.01002 6.92464 0.032899 0.019346 -0.096608 9.46238 4.01002 2.27361 -0.032899 0.019346 0.096608 20.82165 5.33311 4.71642 -0.107360 0.029242 -0.028993 17.04252 5.33311 4.42344 0.107360 0.029242 0.028993 7.37112 2.67020 4.45263 0.107360 -0.029242 0.028993 11.15026 2.67020 4.74561 -0.107360 -0.029242 -0.028993 16.60229 2.69179 9.06925 -0.051022 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0.089449 0.058294 0.090248 20.24872 5.13009 6.06467 0.067663 -0.027852 -0.052739 17.61544 5.13009 3.07519 -0.067663 -0.027852 0.052739 7.94405 2.87322 3.10438 -0.067663 0.027852 0.052739 10.57733 2.87322 6.09386 0.067663 0.027852 -0.052739 20.37841 6.64528 4.17043 -0.010011 0.073701 -0.038720 17.48576 6.64528 4.96943 0.010011 0.073701 0.038720 7.81437 1.35803 4.99862 0.010011 -0.073701 0.038720 10.70701 1.35803 4.19962 -0.010011 -0.073701 -0.038720 19.91252 1.37713 8.83727 0.033695 -0.011648 -0.019385 17.95164 1.37713 0.30258 -0.033695 -0.011648 0.019385 8.28025 6.62618 0.33178 -0.033695 0.011648 0.019385 10.24113 6.62618 8.86647 0.033695 0.011648 -0.019385 20.72687 2.94239 1.44124 0.054746 -0.063863 0.024782 17.13729 2.94239 7.69861 -0.054746 -0.063863 -0.024782 7.46590 5.06092 7.72781 -0.054746 0.063863 -0.024782 11.05548 5.06092 1.47044 0.054746 0.063863 0.024782 22.30930 5.40743 4.82386 -0.137522 -0.001218 -0.002609 15.55486 5.40743 4.31599 0.137522 -0.001218 0.002609 5.88347 2.59588 4.34519 0.137522 0.001218 0.002609 12.63791 2.59588 4.85306 -0.137522 0.001218 -0.002609 3.38596 2.62912 0.14543 0.012840 0.001180 0.002246 15.13543 2.62912 9.05281 -0.012840 0.001180 -0.002246 24.80682 5.37419 9.02362 -0.012840 -0.001180 -0.002246 13.05735 5.37419 0.11624 0.012840 -0.001180 0.002246 0.72410 0.00000 2.22120 0.122203 0.000000 -0.091840 17.79728 0.00000 6.97704 -0.122203 0.000000 0.091840 9.67047 0.00000 6.62712 0.082780 0.000000 0.164415 8.85091 0.00000 2.57112 -0.082780 0.000000 -0.164415 3.46178 2.80696 6.03384 -0.027380 0.056571 -0.039088 15.05960 2.80696 3.16441 0.027380 0.056571 0.039088 24.73099 5.19635 3.13521 0.027380 -0.056571 0.039088 13.13317 5.19635 6.00464 -0.027380 -0.056571 -0.039088 19.73921 5.77429 1.45246 -0.036915 0.069081 -0.040699 18.12495 5.77429 7.68740 0.036915 0.069081 0.040699 8.45356 2.22902 7.71659 0.036915 -0.069081 0.040699 10.06782 2.22902 1.48165 -0.036915 -0.069081 -0.040699 19.19958 2.15971 6.10957 0.089141 0.050130 -0.003790 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0.023938 -0.103675 19.04937 1.55260 2.35830 -0.040305 0.023938 0.103675 9.37798 6.45071 2.38749 -0.040305 -0.023938 0.103675 9.14341 6.45071 6.81075 0.040305 -0.023938 -0.103675 3.63629 1.98033 3.06574 0.010617 0.012500 -0.017302 14.88509 1.98033 6.13251 -0.010617 0.012500 0.017302 24.55648 6.02298 6.10331 -0.010617 -0.012500 0.017302 13.30768 6.02298 3.03654 0.010617 -0.012500 -0.017302 21.99679 3.13612 2.63406 0.010243 0.041769 -0.025366 15.86738 3.13612 6.50580 -0.010243 0.041769 0.025366 6.19598 4.86719 6.53499 -0.010243 -0.041769 0.025366 12.32540 4.86719 2.66325 0.010243 -0.041769 -0.025366 12.87632 0.00000 7.45545 -0.066165 0.000000 0.132929 5.64506 0.00000 1.74279 0.066165 0.000000 -0.132929 11.95708 0.00000 8.78626 0.037790 0.000000 -0.041895 6.56430 0.00000 0.41198 -0.037790 0.000000 0.041895 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6597189548 eV energy without entropy= -689.6597189548 energy(sigma->0) = -689.65971895 d Force = 0.1803295E-01[ 0.146E-01, 0.214E-01] d Energy = 0.1743879E-01 0.594E-03 d Force = 0.4417529E+01[ 0.443E+01, 0.440E+01] d Ewald = 0.6229055E+01-0.181E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017439 1 .order -0.017398 -0.020668 -0.014128 (g-gl).g = 0.810E-01 g.g = 0.833E-01 gl.gl = 0.144E+00 g(Force) = 0.803E-01 g(Stress)= 0.297E-02 ortho =-0.111E-02 gamma = 0.56337 trial = 0.25010 opt step = 0.73675 (harmonic = 0.79031) maximal distance =0.03276628 next E = -689.673764 (d E = -0.03148) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1828788E-01 (-0.1131658E+01) number of electron 560.0000033 magnetization augmentation part 35.0980864 magnetization free energy = -0.676652206911E+03 energy without entropy= -0.676652206911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.2295822E-01 (-0.2697411E-01) number of electron 560.0000033 magnetization augmentation part 35.1116327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9913 0.9913 free energy = -0.676675165127E+03 energy without entropy= -0.676675165127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.1580315E-02 (-0.5988529E-03) number of electron 560.0000033 magnetization augmentation part 35.1136036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4424 1.0746 1.8102 free energy = -0.676673584813E+03 energy without entropy= -0.676673584813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) : 0.1481335E-03 (-0.3253690E-03) number of electron 560.0000033 magnetization augmentation part 35.1122689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4386 2.2728 1.0215 1.0215 free energy = -0.676673436679E+03 energy without entropy= -0.676673436679E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.3879035E-04 (-0.5351584E-04) number of electron 560.0000033 magnetization augmentation part 35.1120379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3798 2.4778 1.1087 1.1087 0.8239 free energy = -0.676673475470E+03 energy without entropy= -0.676673475470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.7786955E-05 (-0.9668238E-05) number of electron 560.0000033 magnetization augmentation part 35.1120379 magnetization free energy = -0.676673483256E+03 energy without entropy= -0.676673483256E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8956 2 -34.8956 3 -34.7180 4 -34.7180 5 -34.4491 6 -34.4491 7 -34.4491 8 -34.4491 9 -38.5373 10 -39.1997 11 -38.3956 12 -38.3956 13 -38.3010 14 -38.3010 15 -38.3010 16 -38.3010 17 -94.6584 18 -94.6584 19 -94.6584 20 -94.6584 21 -94.5006 22 -94.5006 23 -94.5006 24 -94.5006 25 -93.7137 26 -93.7137 27 -93.3679 28 -93.3679 29 -92.9661 30 -92.9661 31 -92.9661 32 -92.9661 33 -74.0831 34 -74.0831 35 -74.0831 36 -74.0831 37 -74.1545 38 -74.1545 39 -74.1545 40 -74.1545 41 -74.2443 42 -74.2443 43 -74.2443 44 -74.2443 45 -74.3136 46 -74.3136 47 -74.3136 48 -74.3136 49 -74.2727 50 -74.2727 51 -74.2727 52 -74.2727 53 -74.2460 54 -74.2460 55 -74.2460 56 -74.2460 57 -74.3094 58 -74.3094 59 -74.3094 60 -74.3094 61 -73.8491 62 -73.8491 63 -73.8491 64 -73.8491 65 -75.4127 66 -75.4127 67 -74.8418 68 -74.8418 69 -74.8253 70 -74.8253 71 -74.8253 72 -74.8253 73 -74.3328 74 -74.3328 75 -74.3328 76 -74.3328 77 -74.6255 78 -74.6255 79 -74.6255 80 -74.6255 81 -74.6270 82 -74.6270 83 -74.6270 84 -74.6270 85 -74.8872 86 -74.8872 87 -38.5488 88 -38.5488 89 -39.1181 90 -39.1181 91 -37.6414 92 -37.6414 93 -38.9945 94 -38.9945 95 -37.9206 96 -37.9207 97 -37.9206 98 -37.9207 99 -38.5161 100 -38.5160 101 -38.5161 102 -38.5160 103 -37.6287 104 -37.6285 105 -37.6287 106 -37.6285 107 -38.1268 108 -38.1268 109 -38.1268 110 -38.1268 111 -38.2876 112 -38.2875 113 -38.2876 114 -38.2875 115 -38.3052 116 -38.3050 117 -38.3052 118 -38.3050 119 -38.1932 120 -38.1933 121 -38.1932 122 -38.1933 123 -37.8220 124 -37.8220 125 -37.8220 126 -37.8220 127 -38.2848 128 -38.2848 129 -38.4533 130 -38.4533 E-fermi : 0.0799 XC(G=0): -8.8525 alpha+bet : -8.2276 Fermi energy: 0.0799241276 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6323 2.00000 2 -27.6322 2.00000 3 -27.4676 2.00000 4 -27.4675 2.00000 5 -27.1994 2.00000 6 -27.1992 2.00000 7 -27.1917 2.00000 8 -27.1916 2.00000 9 -23.1814 2.00000 10 -23.1685 2.00000 11 -23.1104 2.00000 12 -23.1064 2.00000 13 -23.0369 2.00000 14 -23.0288 2.00000 15 -22.9713 2.00000 16 -22.9648 2.00000 17 -20.1429 2.00000 18 -20.1311 2.00000 19 -19.8536 2.00000 20 -19.8366 2.00000 21 -19.5691 2.00000 22 -19.5638 2.00000 23 -19.4811 2.00000 24 -19.4803 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5.74095 -0.104081 -0.182613 -0.108551 15.58776 2.03170 3.45317 0.104081 -0.182613 0.108551 25.25855 5.96785 3.42153 0.104081 0.182613 0.108551 12.60089 5.96785 5.70931 -0.104081 0.182613 -0.108551 20.71509 5.84366 1.27196 -0.002900 -0.051939 -0.014391 17.14435 5.84366 7.85888 0.002900 -0.051939 0.014391 7.47357 2.15589 7.89052 0.002900 0.051939 0.014391 11.04431 2.15589 1.30359 -0.002900 0.051939 -0.014391 19.59811 6.32863 2.24842 0.078925 -0.034927 0.002793 18.26133 6.32863 6.88242 -0.078925 -0.034927 -0.002793 8.59055 1.67092 6.91406 -0.078925 0.034927 -0.002793 9.92733 1.67092 2.28005 0.078925 0.034927 0.002793 20.06093 1.76197 5.85435 -0.063359 0.000640 -0.050853 17.79851 1.76197 3.27649 0.063359 0.000640 0.050853 8.12773 6.23758 3.30813 0.063359 -0.000640 0.050853 10.39014 6.23758 5.88598 -0.063359 -0.000640 -0.050853 18.82530 1.54594 6.77922 -0.014177 -0.081721 0.002258 19.03414 1.54594 2.35161 0.014177 -0.081721 -0.002258 9.36336 6.45361 2.38325 0.014177 0.081721 -0.002258 9.15452 6.45361 6.81086 -0.014177 0.081721 0.002258 3.63700 1.97696 3.06299 0.000987 0.035424 -0.012953 14.88088 1.97696 6.13113 -0.000987 0.035424 0.012953 24.55166 6.02259 6.09949 -0.000987 -0.035424 0.012953 13.30778 6.02259 3.03135 0.000987 -0.035424 -0.012953 21.99638 3.13486 2.62735 0.011605 0.034035 -0.018735 15.86307 3.13486 6.50349 -0.011605 0.034035 0.018735 6.19228 4.86469 6.53512 -0.011605 -0.034035 0.018735 12.32559 4.86469 2.65899 0.011605 -0.034035 -0.018735 12.87781 0.00000 7.45782 -0.068417 -0.000000 0.153269 5.64007 0.00000 1.73629 0.068417 -0.000000 -0.153269 11.95356 0.00000 8.78757 0.050970 -0.000000 -0.020205 6.56432 0.00000 0.40654 -0.050970 -0.000000 0.020205 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6749666288 eV energy without entropy= -689.6749666288 energy(sigma->0) = -689.67496663 d Force = 0.1564401E-01[ 0.280E-02, 0.285E-01] d Energy = 0.1524767E-01 0.396E-03 d Force = 0.8671314E+01[ 0.872E+01, 0.862E+01] d Ewald = 0.1221049E+02-0.354E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1096385E-01 (-0.2836318E+00) number of electron 560.0000024 magnetization augmentation part 35.1099936 magnetization free energy = -0.676684439322E+03 energy without entropy= -0.676684439322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.5712794E-02 (-0.6574989E-02) number of electron 560.0000024 magnetization augmentation part 35.1099364 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9725 0.9725 free energy = -0.676690152116E+03 energy without entropy= -0.676690152116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.3733071E-03 (-0.1345603E-03) number of electron 560.0000024 magnetization augmentation part 35.1109334 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3977 1.0866 1.7087 free energy = -0.676689778809E+03 energy without entropy= -0.676689778809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.5345765E-04 (-0.8402399E-04) number of electron 560.0000024 magnetization augmentation part 35.1115683 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3744 2.1132 1.0050 1.0050 free energy = -0.676689725351E+03 energy without entropy= -0.676689725351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.7893279E-05 (-0.1353119E-04) number of electron 560.0000024 magnetization augmentation part 35.1112557 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3520 2.3929 1.0942 1.0942 0.8267 free energy = -0.676689733244E+03 energy without entropy= -0.676689733244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.3081717E-05 (-0.3090947E-05) number of electron 560.0000024 magnetization augmentation part 35.1112557 magnetization free energy = -0.676689736326E+03 energy without entropy= -0.676689736326E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8975 2 -34.8975 3 -34.7203 4 -34.7203 5 -34.4464 6 -34.4464 7 -34.4464 8 -34.4464 9 -38.5378 10 -39.2067 11 -38.3937 12 -38.3937 13 -38.3047 14 -38.3047 15 -38.3047 16 -38.3047 17 -94.6597 18 -94.6598 19 -94.6597 20 -94.6598 21 -94.4989 22 -94.4989 23 -94.4989 24 -94.4989 25 -93.7112 26 -93.7112 27 -93.3729 28 -93.3729 29 -92.9674 30 -92.9674 31 -92.9674 32 -92.9674 33 -74.0777 34 -74.0777 35 -74.0777 36 -74.0777 37 -74.1670 38 -74.1670 39 -74.1670 40 -74.1670 41 -74.2332 42 -74.2332 43 -74.2332 44 -74.2332 45 -74.3271 46 -74.3271 47 -74.3271 48 -74.3271 49 -74.2765 50 -74.2765 51 -74.2765 52 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XC(G=0): -8.8529 alpha+bet : -8.2281 Fermi energy: 0.0789355512 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6342 2.00000 2 -27.6342 2.00000 3 -27.4699 2.00000 4 -27.4698 2.00000 5 -27.1968 2.00000 6 -27.1967 2.00000 7 -27.1892 2.00000 8 -27.1890 2.00000 9 -23.1874 2.00000 10 -23.1745 2.00000 11 -23.1164 2.00000 12 -23.1123 2.00000 13 -23.0355 2.00000 14 -23.0274 2.00000 15 -22.9703 2.00000 16 -22.9638 2.00000 17 -20.1353 2.00000 18 -20.1233 2.00000 19 -19.8456 2.00000 20 -19.8282 2.00000 21 -19.5572 2.00000 22 -19.5516 2.00000 23 -19.4670 2.00000 24 -19.4644 2.00000 25 -19.4131 2.00000 26 -19.3976 2.00000 27 -19.3835 2.00000 28 -19.3536 2.00000 29 -19.3441 2.00000 30 -19.3434 2.00000 31 -19.3051 2.00000 32 -19.2915 2.00000 33 -19.2673 2.00000 34 -19.2582 2.00000 35 -19.1657 2.00000 36 -19.1324 2.00000 37 -19.0432 2.00000 38 -19.0354 2.00000 39 -18.9653 2.00000 40 -18.9603 2.00000 41 -18.9250 2.00000 42 -18.9221 2.00000 43 -18.9098 2.00000 44 -18.8848 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7.5969 0.00000 296 7.7092 0.00000 297 7.7594 0.00000 298 7.7954 0.00000 299 7.8483 0.00000 300 7.9079 0.00000 301 7.9808 0.00000 302 8.0525 0.00000 303 8.0989 0.00000 304 8.1082 0.00000 305 8.1416 0.00000 306 8.1967 0.00000 307 8.2717 0.00000 308 8.3112 0.00000 309 8.3117 0.00000 310 8.3400 0.00000 311 8.3441 0.00000 312 8.4375 0.00000 313 8.4747 0.00000 314 8.5154 0.00000 315 8.5246 0.00000 316 8.5381 0.00000 317 8.5406 0.00000 318 8.5614 0.00000 319 8.5870 0.00000 320 8.6254 0.00000 321 8.6389 0.00000 322 8.6928 0.00000 323 8.7465 0.00000 324 8.7541 0.00000 325 8.8015 0.00000 326 8.8189 0.00000 327 8.8767 0.00000 328 8.9411 0.00000 329 8.9615 0.00000 330 9.0122 0.00000 331 9.0737 0.00000 332 9.0738 0.00000 333 9.1186 0.00000 334 9.1290 0.00000 335 9.1435 0.00000 336 9.1842 0.00000 337 9.1920 0.00000 338 9.2215 0.00000 339 9.2312 0.00000 340 9.2648 0.00000 341 9.3037 0.00000 342 9.3178 0.00000 343 9.3950 0.00000 344 9.4270 0.00000 345 9.4286 0.00000 346 9.4684 0.00000 347 9.4778 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0.806E+01 -.696E-03 0.694E-07 -.262E-03 ----------------------------------------------------------------------------------------------- -.193E-09 -.154E-09 0.375E-09 -.231E-12 -.171E-12 -.767E-12 0.888E-15 0.000E+00 0.533E-14 0.180E-10 0.304E-11 -.246E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.16977 0.00000 3.89395 -0.058101 -0.000000 0.002909 5.34593 0.00000 5.30035 0.058101 -0.000000 -0.002909 2.93127 0.00000 8.50646 0.035395 -0.000000 0.006874 15.58443 0.00000 0.68784 -0.035395 -0.000000 -0.006874 22.40084 4.99019 7.75359 0.042201 -0.000031 0.001294 15.45509 4.99019 1.37554 -0.042201 -0.000031 -0.001294 5.78498 3.00771 1.40813 -0.042201 0.000031 -0.001294 12.73073 3.00771 7.78617 0.042201 0.000031 0.001294 9.25785 0.00000 4.59715 -0.000000 -0.000000 -0.000000 0.00000 0.00000 -0.00000 -0.000000 -0.000000 -0.000000 4.42279 3.99895 4.61344 -0.000000 -0.000000 -0.000000 14.09291 3.99895 4.58086 -0.000000 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4.86332 6.53670 0.007613 -0.028471 0.030466 12.32535 4.86332 2.65760 -0.007613 -0.028471 -0.030466 12.87761 0.00000 7.46185 -0.040023 -0.000000 0.144698 5.63809 0.00000 1.73245 0.040023 -0.000000 -0.144698 11.95203 0.00000 8.78994 0.049666 -0.000000 -0.025822 6.56367 0.00000 0.40436 -0.049666 -0.000000 0.025822 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6941582212 eV energy without entropy= -689.6941582212 energy(sigma->0) = -689.69415822 d Force = 0.1859805E-01[ 0.160E-01, 0.212E-01] d Energy = 0.1919159E-01-0.594E-03 d Force = 0.1906213E+01[ 0.192E+01, 0.189E+01] d Ewald = 0.2178640E+01-0.272E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019192 1 .order -0.019111 -0.021778 -0.016444 (g-gl).g = 0.114E+00 g.g = 0.123E+00 gl.gl = 0.833E-01 g(Force) = 0.119E+00 g(Stress)= 0.370E-02 ortho = 0.562E-02 gamma = 1.37215 trial = 0.16661 opt step = 0.56012 (harmonic = 0.68022) maximal distance =0.03617389 next E = -689.714640 (d E = -0.03967) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1176709E-01 (-0.1578900E+01) number of electron 559.9999999 magnetization augmentation part 35.1071381 magnetization free energy = -0.676677966158E+03 energy without entropy= -0.676677966158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8448 total energy-change (2. order) :-0.3152146E-01 (-0.3635910E-01) number of electron 559.9999999 magnetization augmentation part 35.1075530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9700 0.9700 free energy = -0.676709487613E+03 energy without entropy= -0.676709487613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.2085863E-02 (-0.7556797E-03) number of electron 559.9999999 magnetization augmentation part 35.1089199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3997 1.0803 1.7191 free energy = -0.676707401750E+03 energy without entropy= -0.676707401750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.3230737E-03 (-0.4797233E-03) number of electron 559.9999999 magnetization augmentation part 35.1101462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 2.0963 0.9975 0.9975 free energy = -0.676707078676E+03 energy without entropy= -0.676707078676E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.3719613E-04 (-0.7712226E-04) number of electron 559.9999999 magnetization augmentation part 35.1093291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 2.3796 1.0907 1.0907 0.8206 free energy = -0.676707115873E+03 energy without entropy= -0.676707115873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.1645038E-04 (-0.1808679E-04) number of electron 559.9999999 magnetization augmentation part 35.1089694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3029 2.4741 1.1427 1.1427 0.8776 0.8776 free energy = -0.676707132323E+03 energy without entropy= -0.676707132323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6112 total energy-change (2. order) : 0.4240173E-05 (-0.1327990E-05) number of electron 559.9999999 magnetization augmentation part 35.1089694 magnetization free energy = -0.676707128083E+03 energy without entropy= -0.676707128083E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test 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5.32195 4.41905 -0.066583 0.018882 -0.104089 7.37285 2.67205 4.45387 -0.066583 -0.018882 -0.104089 11.13772 2.67205 4.74087 0.066583 -0.018882 0.104089 16.58882 2.69433 9.06755 0.107449 0.029941 -0.060569 21.25882 2.69433 0.05756 -0.107449 0.029941 0.060569 11.59028 5.29968 0.09238 -0.107449 -0.029941 0.060569 6.92028 5.29968 9.10237 0.107449 -0.029941 -0.060569 3.81176 0.00000 2.43637 0.031960 -0.000000 0.004818 14.69881 0.00000 6.75837 -0.031960 -0.000000 -0.004818 2.08936 0.00000 5.47903 -0.032933 -0.000000 -0.037097 16.42120 0.00000 3.71572 0.032933 -0.000000 0.037097 22.72639 6.21925 1.25293 -0.042717 0.020776 -0.036913 15.12125 6.21925 7.87217 0.042717 0.020776 0.036913 5.45271 1.77475 7.90699 0.042717 -0.020776 0.036913 13.05785 1.77475 1.28775 -0.042717 -0.020776 -0.036913 19.97747 3.77946 8.43441 -0.032129 0.010422 0.016662 17.87018 3.77946 0.69070 0.032129 0.010422 -0.016662 8.20164 4.21455 0.72551 0.032129 -0.010422 -0.016662 10.30892 4.21455 8.46923 -0.032129 -0.010422 0.016662 20.41163 4.22029 3.81938 -0.039859 0.053357 0.013487 17.43602 4.22029 5.30572 0.039859 0.053357 -0.013487 7.76748 3.77372 5.34054 0.039859 -0.053357 -0.013487 10.74309 3.77372 3.85420 -0.039859 -0.053357 0.013487 20.24395 5.11338 6.05828 -0.039358 0.059386 -0.117275 17.60369 5.11338 3.06682 0.039358 0.059386 0.117275 7.93515 2.88063 3.10164 0.039358 -0.059386 0.117275 10.57541 2.88063 6.09310 -0.039358 -0.059386 -0.117275 20.36199 6.63662 4.15558 -0.015947 -0.156097 -0.018407 17.48565 6.63662 4.96952 0.015947 -0.156097 0.018407 7.81711 1.35739 5.00434 0.015947 0.156097 0.018407 10.69345 1.35739 4.19040 -0.015947 0.156097 -0.018407 19.89962 1.37945 8.83600 0.059741 -0.029296 -0.027497 17.94802 1.37945 0.28911 -0.059741 -0.029296 0.027497 8.27948 6.61456 0.32393 -0.059741 0.029296 0.027497 10.23108 6.61456 8.87082 0.059741 0.029296 -0.027497 20.72939 2.94753 1.43055 0.017265 -0.086042 0.025279 17.11826 2.94753 7.69455 -0.017265 -0.086042 -0.025279 7.44972 5.04647 7.72937 -0.017265 0.086042 -0.025279 11.06085 5.04647 1.46537 0.017265 0.086042 0.025279 22.29197 5.40281 4.81567 -0.030845 0.034892 -0.045628 15.55568 5.40281 4.30944 0.030845 0.034892 0.045628 5.88714 2.59120 4.34426 0.030845 -0.034892 0.045628 12.62343 2.59120 4.85049 -0.030845 -0.034892 -0.045628 3.38599 2.63396 0.13931 0.127793 -0.047831 -0.009021 15.12457 2.63396 9.05543 -0.127793 -0.047831 0.009021 24.79311 5.36005 9.02061 -0.127793 0.047831 0.009021 13.05453 5.36005 0.10449 0.127793 0.047831 -0.009021 0.74778 0.00000 2.22517 -0.242641 -0.000000 -0.084307 17.76278 0.00000 6.96957 0.242641 -0.000000 0.084307 9.68671 0.00000 6.61835 -0.056984 -0.000000 -0.032164 8.82386 0.00000 2.57639 0.056984 -0.000000 0.032164 3.45074 2.80957 6.02888 0.000631 -0.064333 0.036964 15.05982 2.80957 3.16586 -0.000631 -0.064333 -0.036964 24.72836 5.18443 3.13104 -0.000631 0.064333 -0.036964 13.11929 5.18443 5.99406 0.000631 0.064333 0.036964 19.74104 5.77847 1.44722 0.133704 0.090983 0.064672 18.10661 5.77847 7.67789 -0.133704 0.090983 -0.064672 8.43806 2.21554 7.71271 -0.133704 -0.090983 -0.064672 10.07250 2.21554 1.48204 0.133704 -0.090983 0.064672 19.20330 2.15376 6.11211 -0.053526 0.116171 -0.020268 18.64435 2.15376 3.01299 0.053526 0.116171 0.020268 8.97581 5.84025 3.04781 0.053526 -0.116171 0.020268 9.53476 5.84025 6.14693 -0.053526 -0.116171 -0.020268 3.50807 2.94726 3.15629 0.049623 0.007711 0.002779 15.00249 2.94726 6.03845 -0.049623 0.007711 -0.002779 24.67103 5.04674 6.00363 -0.049623 -0.007711 -0.002779 13.17661 5.04674 3.12147 0.049623 -0.007711 0.002779 11.94334 0.00000 7.81260 -0.088742 -0.000000 0.009505 6.56723 0.00000 1.38214 0.088742 -0.000000 -0.009505 1.73526 0.00000 2.15507 0.157438 -0.000000 -0.021515 16.77531 0.00000 7.03967 -0.157438 -0.000000 0.021515 0.59342 0.00000 3.19701 0.114841 -0.000000 -0.142918 17.91715 0.00000 5.99773 -0.114841 -0.000000 0.142918 10.61271 0.00000 7.01425 0.143052 -0.000000 -0.034848 7.89785 0.00000 2.18049 -0.143052 -0.000000 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-0.046426 -0.085098 17.79400 1.76380 3.29410 -0.060698 -0.046426 0.085098 8.12546 6.23021 3.32892 -0.060698 0.046426 0.085098 10.38510 6.23021 5.86583 0.060698 0.046426 -0.085098 18.83950 1.53329 6.78124 0.017301 0.000440 -0.077140 19.00814 1.53329 2.34386 -0.017301 0.000440 0.077140 9.33960 6.46072 2.37868 -0.017301 -0.000440 0.077140 9.17096 6.46072 6.81606 0.017301 -0.000440 -0.077140 3.63789 1.97268 3.06049 -0.020121 0.032781 -0.014149 14.87267 1.97268 6.13425 0.020121 0.032781 0.014149 24.54121 6.02133 6.09943 0.020121 -0.032781 0.014149 13.30643 6.02133 3.02567 -0.020121 -0.032781 -0.014149 21.99333 3.13394 2.61950 -0.052866 0.015796 -0.058129 15.85432 3.13394 6.50561 0.052866 0.015796 0.058129 6.18578 4.86007 6.54043 0.052866 -0.015796 0.058129 12.32478 4.86007 2.65432 -0.052866 -0.015796 -0.058129 12.87715 0.00000 7.47136 0.026751 -0.000000 0.124795 5.63342 0.00000 1.72338 -0.026751 -0.000000 -0.124795 11.94842 0.00000 8.79552 0.046632 -0.000000 -0.039343 6.56214 0.00000 0.39922 -0.046632 -0.000000 0.039343 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7183742966 eV energy without entropy= -689.7183742966 energy(sigma->0) = -689.71837430 d Force = 0.2338810E-01[ 0.897E-02, 0.378E-01] d Energy = 0.2421608E-01-0.828E-03 d Force = 0.4637013E+01[ 0.473E+01, 0.454E+01] d Ewald = 0.5284356E+01-0.647E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.3350943E-02 (-0.1504349E+00) number of electron 559.9999992 magnetization augmentation part 35.1068183 magnetization free energy = -0.676703781380E+03 energy without entropy= -0.676703781380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8448 total energy-change (2. order) :-0.3023444E-02 (-0.3484912E-02) number of electron 559.9999992 magnetization augmentation part 35.1068798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9620 0.9620 free energy = -0.676706804824E+03 energy without entropy= -0.676706804824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.2040374E-03 (-0.7303742E-04) number of electron 559.9999992 magnetization augmentation part 35.1077194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 1.0811 1.7065 free energy = -0.676706600786E+03 energy without entropy= -0.676706600786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.3369568E-04 (-0.4626747E-04) number of electron 559.9999992 magnetization augmentation part 35.1081883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3651 2.1032 0.9960 0.9960 free energy = -0.676706567091E+03 energy without entropy= -0.676706567091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.3837049E-05 (-0.7566124E-05) number of electron 559.9999992 magnetization augmentation part 35.1081883 magnetization free energy = -0.676706570928E+03 energy without entropy= -0.676706570928E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-74.8455 86 -74.8455 87 -38.6029 88 -38.6029 89 -39.0186 90 -39.0186 91 -37.6842 92 -37.6842 93 -38.9038 94 -38.9038 95 -37.8617 96 -37.8618 97 -37.8617 98 -37.8618 99 -38.4215 100 -38.4215 101 -38.4215 102 -38.4215 103 -37.5935 104 -37.5933 105 -37.5935 106 -37.5933 107 -38.0965 108 -38.0965 109 -38.0965 110 -38.0965 111 -38.3596 112 -38.3594 113 -38.3596 114 -38.3594 115 -38.2896 116 -38.2897 117 -38.2896 118 -38.2897 119 -38.1846 120 -38.1847 121 -38.1846 122 -38.1847 123 -37.8185 124 -37.8185 125 -37.8185 126 -37.8185 127 -38.2878 128 -38.2878 129 -38.4227 130 -38.4227 E-fermi : 0.0875 XC(G=0): -8.8543 alpha+bet : -8.2296 Fermi energy: 0.0874700662 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6419 2.00000 2 -27.6419 2.00000 3 -27.4818 2.00000 4 -27.4818 2.00000 5 -27.1903 2.00000 6 -27.1902 2.00000 7 -27.1826 2.00000 8 -27.1824 2.00000 9 -23.2048 2.00000 10 -23.1920 2.00000 11 -23.1338 2.00000 12 -23.1297 2.00000 13 -23.0323 2.00000 14 -23.0243 2.00000 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0.39763 -0.045794 -0.000000 0.043534 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7198840341 eV energy without entropy= -689.7198840341 energy(sigma->0) = -689.71988403 d Force = 0.1454141E-02[ 0.142E-03, 0.277E-02] d Energy = 0.1509738E-02-0.556E-04 d Force = 0.1470146E+01[ 0.148E+01, 0.146E+01] d Ewald = 0.1669967E+01-0.200E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.7416035E-02 (-0.6297662E+00) number of electron 559.9999973 magnetization augmentation part 35.1087737 magnetization free energy = -0.676713983125E+03 energy without entropy= -0.676713983125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) :-0.1216686E-01 (-0.1391565E-01) number of electron 559.9999973 magnetization augmentation part 35.1038742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9445 0.9445 free energy = -0.676726149988E+03 energy without entropy= -0.676726149988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9120 total energy-change (2. order) : 0.7001326E-03 (-0.2522783E-03) number of electron 559.9999973 magnetization augmentation part 35.1041550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5915 1.0219 2.1612 free energy = -0.676725449855E+03 energy without entropy= -0.676725449855E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) : 0.8235899E-04 (-0.2300009E-03) number of electron 559.9999973 magnetization augmentation part 35.1057942 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4008 2.3261 0.9382 0.9382 free energy = -0.676725367496E+03 energy without entropy= -0.676725367496E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.5232680E-05 (-0.3924370E-04) number of electron 559.9999973 magnetization augmentation part 35.1056034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3443 2.4710 1.0423 1.0423 0.8215 free energy = -0.676725372729E+03 energy without entropy= -0.676725372729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.7029106E-05 (-0.1095513E-04) number of electron 559.9999973 magnetization augmentation part 35.1052033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3127 2.4487 1.0874 1.0874 0.9701 0.9701 free energy = -0.676725365700E+03 energy without entropy= -0.676725365700E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5792 total energy-change (2. order) : 0.3459645E-05 (-0.1049044E-05) number of electron 559.9999973 magnetization augmentation part 35.1052033 magnetization free energy = -0.676725362240E+03 energy without entropy= -0.676725362240E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9110 2 -34.9110 3 -34.7300 4 -34.7300 5 -34.4376 6 -34.4376 7 -34.4376 8 -34.4376 9 -38.5323 10 -39.2421 11 -38.3935 12 -38.3936 13 -38.3267 14 -38.3268 15 -38.3267 16 -38.3268 17 -94.6635 18 -94.6635 19 -94.6635 20 -94.6635 21 -94.4976 22 -94.4976 23 -94.4976 24 -94.4976 25 -93.7121 26 -93.7121 27 -93.4001 28 -93.4001 29 -92.9669 30 -92.9669 31 -92.9669 32 -92.9669 33 -74.0703 34 -74.0703 35 -74.0703 36 -74.0703 37 -74.1963 38 -74.1963 39 -74.1963 40 -74.1963 41 -74.2041 42 -74.2041 43 -74.2041 44 -74.2041 45 -74.3753 46 -74.3753 47 -74.3753 48 -74.3753 49 -74.2941 50 -74.2941 51 -74.2941 52 -74.2941 53 -74.2007 54 -74.2007 55 -74.2007 56 -74.2007 57 -74.2966 58 -74.2966 59 -74.2966 60 -74.2966 61 -73.8735 62 -73.8735 63 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0.035089 12.32702 4.85618 2.65186 -0.013628 0.007066 -0.035089 12.88158 0.00000 7.48377 0.033378 -0.000000 0.109629 5.63007 0.00000 1.71395 -0.033378 -0.000000 -0.109629 11.94973 0.00000 8.80212 0.026765 -0.000000 -0.012038 6.56192 0.00000 0.39560 -0.026765 -0.000000 0.012038 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7407487585 eV energy without entropy= -689.7407487585 energy(sigma->0) = -689.74074876 d Force = 0.1965405E-01[ 0.142E-01, 0.251E-01] d Energy = 0.2086472E-01-0.121E-02 d Force = 0.1768822E+01[ 0.181E+01, 0.172E+01] d Ewald = 0.1420231E+01 0.349E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020865 1 .order -0.020849 -0.026322 -0.015376 (g-gl).g = 0.121E+00 g.g = 0.101E+00 gl.gl = 0.123E+00 g(Force) = 0.961E-01 g(Stress)= 0.472E-02 ortho = 0.106E-02 gamma = 0.98551 trial = 0.25837 opt step = 0.62129 (harmonic = 0.62129) maximal distance =0.04322725 next E = -689.751533 (d E = -0.03165) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1433933E-01 (-0.1242667E+01) number of electron 559.9999953 magnetization augmentation part 35.1058486 magnetization free energy = -0.676711026374E+03 energy without entropy= -0.676711026374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8448 total energy-change (2. order) :-0.2396091E-01 (-0.2739213E-01) number of electron 559.9999953 magnetization augmentation part 35.0993082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9412 0.9412 free energy = -0.676734987281E+03 energy without entropy= -0.676734987281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.1403335E-02 (-0.5059331E-03) number of electron 559.9999953 magnetization augmentation part 35.0994323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5881 1.0215 2.1548 free energy = -0.676733583946E+03 energy without entropy= -0.676733583946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) : 0.1855717E-03 (-0.4560159E-03) number of electron 559.9999953 magnetization augmentation part 35.1015040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3959 2.3237 0.9320 0.9320 free energy = -0.676733398374E+03 energy without entropy= -0.676733398374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.1314759E-04 (-0.7799232E-04) number of electron 559.9999953 magnetization augmentation part 35.1013187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 2.4628 1.0356 1.0356 0.8179 free energy = -0.676733411522E+03 energy without entropy= -0.676733411522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1432416E-04 (-0.2198627E-04) number of electron 559.9999953 magnetization augmentation part 35.1007745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3097 2.4451 1.0932 1.0932 0.9584 0.9584 free energy = -0.676733397197E+03 energy without entropy= -0.676733397197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7936 total energy-change (2. order) : 0.6382448E-05 (-0.2407070E-05) number of electron 559.9999953 magnetization augmentation part 35.1007745 magnetization free energy = -0.676733390815E+03 energy without entropy= -0.676733390815E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9188 2 -34.9188 3 -34.7263 4 -34.7263 5 -34.4347 6 -34.4347 7 -34.4347 8 -34.4347 9 -38.5281 10 -39.2583 11 -38.4017 12 -38.4018 13 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7516175663 eV energy without entropy= -689.7516175663 energy(sigma->0) = -689.75161757 d Force = 0.9109657E-02[-0.169E-02, 0.199E-01] d Energy = 0.1086881E-01-0.176E-02 d Force = 0.2630128E+01[ 0.272E+01, 0.254E+01] d Ewald = 0.2156657E+01 0.473E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.6355416E-02 (-0.7017351E+00) number of electron 559.9999951 magnetization augmentation part 35.1056061 magnetization free energy = -0.676739752613E+03 energy without entropy= -0.676739752613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.1280423E-01 (-0.1564179E-01) number of electron 559.9999951 magnetization augmentation part 35.1039672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9872 0.9872 free energy = -0.676752556841E+03 energy without entropy= -0.676752556841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.8207972E-03 (-0.4019790E-03) number of electron 559.9999951 magnetization augmentation part 35.1026957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3472 1.1238 1.5706 free energy = -0.676751736044E+03 energy without entropy= -0.676751736044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1543930E-03 (-0.1678632E-03) number of electron 559.9999951 magnetization augmentation part 35.1036618 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4020 2.2358 0.9851 0.9851 free energy = -0.676751581651E+03 energy without entropy= -0.676751581651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.1862103E-04 (-0.2488693E-04) number of electron 559.9999951 magnetization augmentation part 35.1036240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3710 2.4550 1.0916 1.0916 0.8458 free energy = -0.676751600272E+03 energy without entropy= -0.676751600272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.5103102E-05 (-0.9397148E-05) number of electron 559.9999951 magnetization augmentation part 35.1036240 magnetization free energy = -0.676751605375E+03 energy without entropy= -0.676751605375E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9205 2 -34.9205 3 -34.7261 4 -34.7261 5 -34.4443 6 -34.4443 7 -34.4443 8 -34.4443 9 -38.5179 10 -39.2523 11 -38.4110 12 -38.4110 13 -38.3557 14 -38.3557 15 -38.3557 16 -38.3557 17 -94.6703 18 -94.6703 19 -94.6703 20 -94.6703 21 -94.5018 22 -94.5018 23 -94.5018 24 -94.5018 25 -93.7277 26 -93.7277 27 -93.4067 28 -93.4067 29 -92.9558 30 -92.9558 31 -92.9558 32 -92.9558 33 -74.0675 34 -74.0675 35 -74.0675 36 -74.0675 37 -74.1863 38 -74.1863 39 -74.1863 40 -74.1863 41 -74.2349 42 -74.2349 43 -74.2349 44 -74.2349 45 -74.3831 46 -74.3831 47 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3.13014 6.52087 -0.035808 -0.028033 -0.004124 6.18489 4.84850 6.55732 -0.035808 0.028033 -0.004124 12.33467 4.84850 2.64922 0.035808 0.028033 0.004124 12.89407 0.00000 7.51016 0.007537 0.000000 0.068708 5.62549 0.00000 1.69639 -0.007537 0.000000 -0.068708 11.95668 0.00000 8.81622 -0.030275 0.000000 0.006374 6.56288 0.00000 0.39033 0.030275 0.000000 -0.006374 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7753408860 eV energy without entropy= -689.7753408860 energy(sigma->0) = -689.77534089 d Force = 0.2192325E-01[ 0.154E-01, 0.285E-01] d Energy = 0.2372332E-01-0.180E-02 d Force = 0.2839340E+01[ 0.291E+01, 0.277E+01] d Ewald = 0.3131857E+01-0.293E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023723 1 .order -0.023739 -0.030364 -0.017114 (g-gl).g = 0.841E-01 g.g = 0.917E-01 gl.gl = 0.101E+00 g(Force) = 0.899E-01 g(Stress)= 0.174E-02 ortho = 0.106E-03 gamma = 0.83404 trial = 0.33095 opt step = 0.75843 (harmonic = 0.75843) maximal distance =0.04641675 next E = -689.786409 (d E = -0.03479) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1579035E-01 (-0.1170122E+01) number of electron 559.9999957 magnetization augmentation part 35.1087175 magnetization free energy = -0.676735809922E+03 energy without entropy= -0.676735809922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.2140874E-01 (-0.2609092E-01) number of electron 559.9999957 magnetization augmentation part 35.1066467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9931 0.9931 free energy = -0.676757218665E+03 energy without entropy= -0.676757218665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.1358104E-02 (-0.6678122E-03) number of electron 559.9999957 magnetization augmentation part 35.1047839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3527 1.1177 1.5876 free energy = -0.676755860561E+03 energy without entropy= -0.676755860561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.2489142E-03 (-0.2750751E-03) number of electron 559.9999957 magnetization augmentation part 35.1059323 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4051 2.2443 0.9855 0.9855 free energy = -0.676755611647E+03 energy without entropy= -0.676755611647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.3047537E-04 (-0.4090465E-04) number of electron 559.9999957 magnetization augmentation part 35.1058405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 2.4586 1.0938 1.0938 0.8460 free energy = -0.676755642123E+03 energy without entropy= -0.676755642123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.8393166E-05 (-0.1544939E-04) number of electron 559.9999957 magnetization augmentation part 35.1054640 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3421 2.5463 1.1870 1.1870 0.8952 0.8952 free energy = -0.676755650516E+03 energy without entropy= -0.676755650516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) : 0.4450936E-05 (-0.1489893E-05) number of electron 559.9999957 magnetization augmentation part 35.1054640 magnetization free energy = -0.676755646065E+03 energy without entropy= -0.676755646065E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9232 2 -34.9232 3 -34.7257 4 -34.7257 5 -34.4585 6 -34.4585 7 -34.4585 8 -34.4585 9 -38.5043 10 -39.2420 11 -38.4245 12 -38.4246 13 -38.3666 14 -38.3666 15 -38.3666 16 -38.3666 17 -94.6804 18 -94.6804 19 -94.6804 20 -94.6804 21 -94.5000 22 -94.5000 23 -94.5000 24 -94.5000 25 -93.7366 26 -93.7366 27 -93.3982 28 -93.3982 29 -92.9517 30 -92.9517 31 -92.9517 32 -92.9517 33 -74.0469 34 -74.0469 35 -74.0469 36 -74.0469 37 -74.1884 38 -74.1884 39 -74.1884 40 -74.1884 41 -74.2628 42 -74.2628 43 -74.2628 44 -74.2628 45 -74.3800 46 -74.3800 47 -74.3800 48 -74.3800 49 -74.2609 50 -74.2609 51 -74.2609 52 -74.2609 53 -74.2193 54 -74.2193 55 -74.2193 56 -74.2193 57 -74.3205 58 -74.3205 59 -74.3205 60 -74.3205 61 -73.9071 62 -73.9071 63 -73.9071 64 -73.9071 65 -75.3042 66 -75.3042 67 -74.6356 68 -74.6356 69 -74.8170 70 -74.8170 71 -74.8170 72 -74.8170 73 -74.3164 74 -74.3164 75 -74.3164 76 -74.3164 77 -74.6853 78 -74.6853 79 -74.6853 80 -74.6853 81 -74.6080 82 -74.6080 83 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.00348 -13.78167 -13.69784 -0.00000 0.00000 0.44111 ------------------------------------------------------------------------------------- Total 0.52278 -1.82345 0.35256 0.00000 0.00000 -0.66670 in kB 0.58487 -2.04001 0.39443 0.00000 0.00000 -0.74588 external pressure = -0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1432.09 direct lattice vectors reciprocal lattice vectors 19.353687807 0.000000000 -0.073005506 0.051687141 -0.062724259 0.004613106 9.676843903 7.971397522 -0.036502753 0.000000000 0.125448517 0.000000000 -0.828763021 0.000000000 9.285801965 0.000406367 0.000000000 0.107727559 length of vectors 19.353825501 12.537376872 9.322712389 0.081407456 0.125448517 0.107728326 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.56367 0.00000 0.38721 0.069878 -0.000000 0.027494 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7864858274 eV energy without entropy= -689.7864858274 energy(sigma->0) = -689.78648583 d Force = 0.8956525E-02[-0.195E-02, 0.199E-01] d Energy = 0.1114494E-01-0.219E-02 d Force = 0.3883049E+01[ 0.401E+01, 0.376E+01] d Ewald = 0.4296485E+01-0.413E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.2290537E-02 (-0.8129281E+00) number of electron 559.9999966 magnetization augmentation part 35.0998362 magnetization free energy = -0.676757941053E+03 energy without entropy= -0.676757941053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.1451852E-01 (-0.1816079E-01) number of electron 559.9999966 magnetization augmentation part 35.1017784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0102 1.0102 free energy = -0.676772459575E+03 energy without entropy= -0.676772459575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.1527599E-02 (-0.4723011E-03) number of electron 559.9999966 magnetization augmentation part 35.1014964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4481 1.0843 1.8118 free energy = -0.676770931976E+03 energy without entropy= -0.676770931976E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.2770671E-03 (-0.2464507E-03) number of electron 559.9999966 magnetization augmentation part 35.1009885 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 2.3071 0.9865 0.9865 free energy = -0.676770654909E+03 energy without entropy= -0.676770654909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.2957034E-04 (-0.4047542E-04) number of electron 559.9999966 magnetization augmentation part 35.1013638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 2.4578 1.1022 1.1022 0.8575 free energy = -0.676770684480E+03 energy without entropy= -0.676770684480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) : 0.8473362E-06 (-0.9835968E-05) number of electron 559.9999966 magnetization augmentation part 35.1013638 magnetization free energy = -0.676770683632E+03 energy without entropy= -0.676770683632E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9280 2 -34.9280 3 -34.7217 4 -34.7217 5 -34.4543 6 -34.4543 7 -34.4543 8 -34.4543 9 -38.5060 10 -39.2627 11 -38.4261 12 -38.4262 13 -38.3732 14 -38.3732 15 -38.3732 16 -38.3732 17 -94.6899 18 -94.6899 19 -94.6899 20 -94.6899 21 -94.4988 22 -94.4988 23 -94.4988 24 -94.4988 25 -93.7246 26 -93.7246 27 -93.4072 28 -93.4072 29 -92.9463 30 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6.79838 -0.014681 -0.000000 -0.006358 2.09885 0.00000 5.44161 -0.053170 -0.000000 -0.028088 16.43057 0.00000 3.77506 0.053170 -0.000000 0.028088 22.78101 6.19677 1.24430 -0.066669 -0.019048 0.006589 15.10747 6.19677 7.89795 0.066669 -0.019048 -0.006589 5.42794 1.76758 7.93516 0.066669 0.019048 -0.006589 13.10147 1.76758 1.28151 -0.066669 0.019048 0.006589 19.98886 3.78027 8.46412 0.000259 -0.011339 0.064194 17.89962 3.78027 0.67814 -0.000259 -0.011339 -0.064194 8.22009 4.18407 0.71535 -0.000259 0.011339 -0.064194 10.30932 4.18407 8.50132 0.000259 0.011339 0.064194 20.43663 4.17986 3.83843 -0.039194 -0.012116 -0.043228 17.45185 4.17986 5.30382 0.039194 -0.012116 0.043228 7.77232 3.78448 5.34103 0.039194 0.012116 0.043228 10.75710 3.78448 3.87564 -0.039194 0.012116 -0.043228 20.26147 5.08630 6.06532 0.014853 0.082395 0.003934 17.62701 5.08630 3.07693 -0.014853 0.082395 -0.003934 7.94748 2.87805 3.11414 -0.014853 -0.082395 -0.003934 10.58193 2.87805 6.10253 0.014853 -0.082395 0.003934 20.36484 6.58984 4.14725 -0.000936 0.001718 -0.022690 17.52364 6.58984 4.99501 0.000936 0.001718 0.022690 7.84410 1.37450 5.03221 0.000936 -0.001718 0.022690 10.68531 1.37450 4.18446 -0.000936 -0.001718 -0.022690 19.92624 1.37836 8.85929 0.013492 -0.022326 -0.001474 17.96224 1.37836 0.28296 -0.013492 -0.022326 0.001474 8.28271 6.58599 0.32017 -0.013492 0.022326 0.001474 10.24671 6.58599 8.89650 0.013492 0.022326 -0.001474 20.76895 2.93910 1.43618 -0.028428 -0.036533 -0.018000 17.11953 2.93910 7.70607 0.028428 -0.036533 0.018000 7.44000 5.02525 7.74328 0.028428 0.036533 0.018000 11.08942 5.02525 1.47339 -0.028428 0.036533 -0.018000 22.31065 5.39145 4.81964 -0.021103 -0.025941 0.003282 15.57783 5.39145 4.32261 0.021103 -0.025941 -0.003282 5.89829 2.57290 4.35982 0.021103 0.025941 -0.003282 12.63112 2.57290 4.85685 -0.021103 0.025941 0.003282 3.39575 2.63178 0.12955 -0.036525 0.018678 0.002628 15.13367 2.63178 9.08712 0.036525 0.018678 -0.002628 24.81320 5.33256 9.04991 0.036525 -0.018678 -0.002628 13.07528 5.33256 0.09235 -0.036525 -0.018678 0.002628 0.78007 0.00000 2.21838 -0.033166 -0.000000 -0.063262 17.74934 0.00000 6.99829 0.033166 -0.000000 0.063262 9.73338 0.00000 6.61715 0.112515 -0.000000 -0.030536 8.79603 0.00000 2.59952 -0.112515 -0.000000 0.030536 3.44278 2.80057 6.03738 0.028354 0.159934 -0.032404 15.08664 2.80057 3.17928 -0.028354 0.159934 0.032404 24.76617 5.16378 3.14208 -0.028354 -0.159934 0.032404 13.12231 5.16378 6.00018 0.028354 -0.159934 -0.032404 19.78879 5.78074 1.46314 0.003230 -0.064568 0.085592 18.09969 5.78074 7.67911 -0.003230 -0.064568 -0.085592 8.42016 2.18361 7.71632 -0.003230 0.064568 -0.085592 10.10925 2.18361 1.50035 0.003230 0.064568 0.085592 19.24958 2.14807 6.13354 -0.035412 0.047031 -0.075822 18.63890 2.14807 3.00871 0.035412 0.047031 0.075822 8.95937 5.81627 3.04592 0.035412 -0.047031 0.075822 9.57005 5.81627 6.17075 -0.035412 -0.047031 -0.075822 3.50857 2.93226 3.16931 0.050172 0.006033 -0.032903 15.02084 2.93226 6.04736 -0.050172 0.006033 0.032903 24.70037 5.03209 6.01016 -0.050172 -0.006033 0.032903 13.18811 5.03209 3.13210 0.050172 -0.006033 -0.032903 11.96330 0.00000 7.84881 0.070052 -0.000000 0.064453 6.56612 0.00000 1.36786 -0.070052 -0.000000 -0.064453 1.76695 0.00000 2.09450 -0.036138 -0.000000 -0.083556 16.76247 0.00000 7.12217 0.036138 -0.000000 0.083556 0.71085 0.00000 3.19970 -0.037846 -0.000000 -0.087232 17.81856 0.00000 6.01697 0.037846 -0.000000 0.087232 10.67794 0.00000 6.97786 -0.200804 -0.000000 0.046430 7.85147 0.00000 2.23881 0.200804 -0.000000 -0.046430 9.18907 0.00000 7.42622 0.076588 -0.000000 -0.049300 9.34034 0.00000 1.79045 -0.076588 -0.000000 0.049300 4.08304 2.44751 6.72610 0.034275 -0.070949 0.057233 14.44637 2.44751 2.49057 -0.034275 -0.070949 -0.057233 24.12590 5.51683 2.45336 -0.034275 0.070949 -0.057233 13.76258 5.51683 6.68890 0.034275 0.070949 0.057233 2.91449 2.03232 5.72833 -0.008611 -0.122000 -0.040472 15.61492 2.03232 3.48834 0.008611 -0.122000 0.040472 25.29445 5.93202 3.45114 0.008611 0.122000 0.040472 12.59403 5.93202 5.69112 -0.008611 0.122000 -0.040472 20.75597 5.79283 1.24381 -0.006245 -0.007062 -0.036169 17.13251 5.79283 7.89844 0.006245 -0.007062 0.036169 7.45298 2.17152 7.93565 0.006245 0.007062 0.036169 11.07643 2.17152 1.28102 -0.006245 0.007062 -0.036169 19.73065 6.29718 2.29841 0.109286 -0.008268 0.002579 18.15783 6.29718 6.84385 -0.109286 -0.008268 -0.002579 8.47830 1.66717 6.88105 -0.109286 0.008268 -0.002579 10.05112 1.66717 2.33562 0.109286 0.008268 0.002579 20.07310 1.76468 5.77303 0.029208 -0.012030 -0.068576 17.81538 1.76468 3.36922 -0.029208 -0.012030 0.068576 8.13585 6.19967 3.40643 -0.029208 0.012030 0.068576 10.39357 6.19967 5.81024 0.029208 0.012030 -0.068576 18.92235 1.49865 6.79111 -0.028146 -0.015245 -0.039265 18.96613 1.49865 2.35114 0.028146 -0.015245 0.039265 9.28660 6.46569 2.38835 0.028146 0.015245 0.039265 9.24282 6.46569 6.82832 -0.028146 0.015245 -0.039265 3.64538 1.95962 3.05630 -0.035590 0.061911 0.007793 14.88404 1.95962 6.16036 0.035590 0.061911 -0.007793 24.56357 6.00473 6.12316 0.035590 -0.061911 -0.007793 13.32491 6.00473 3.01910 -0.035590 -0.061911 0.007793 22.02450 3.12478 2.60983 -0.012745 -0.013377 -0.012612 15.86398 3.12478 6.53242 0.012745 -0.013377 0.012612 6.18445 4.83957 6.56963 0.012745 0.013377 0.012612 12.34496 4.83957 2.64704 -0.012745 0.013377 -0.012612 12.90804 0.00000 7.53987 0.012031 -0.000000 0.009353 5.62137 0.00000 1.67680 -0.012031 -0.000000 -0.009353 11.96387 0.00000 8.83192 -0.085750 -0.000000 -0.016625 6.56554 0.00000 0.38475 0.085750 -0.000000 0.016625 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8090097802 eV energy without entropy= -689.8090097802 energy(sigma->0) = -689.80900978 d Force = 0.2130790E-01[ 0.139E-01, 0.287E-01] d Energy = 0.2252395E-01-0.122E-02 d Force = 0.2803209E+01[ 0.286E+01, 0.274E+01] d Ewald = 0.4028885E+01-0.123E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.022524 1 .order -0.022429 -0.030748 -0.014109 (g-gl).g = 0.109E+00 g.g = 0.111E+00 gl.gl = 0.917E-01 g(Force) = 0.109E+00 g(Stress)= 0.171E-02 ortho = 0.215E-03 gamma = 1.18392 trial = 0.27759 opt step = 0.49930 (harmonic = 0.51298) maximal distance =0.03586939 next E = -689.814693 (d E = -0.02821) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.8233522E-02 (-0.5182529E+00) number of electron 559.9999976 magnetization augmentation part 35.0960416 magnetization free energy = -0.676762450958E+03 energy without entropy= -0.676762450958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.9335715E-02 (-0.1160093E-01) number of electron 559.9999976 magnetization augmentation part 35.0976426 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0200 1.0200 free energy = -0.676771786673E+03 energy without entropy= -0.676771786673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.9560392E-03 (-0.2970417E-03) number of electron 559.9999976 magnetization augmentation part 35.0976515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4498 1.0802 1.8193 free energy = -0.676770830634E+03 energy without entropy= -0.676770830634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1667571E-03 (-0.1531032E-03) number of electron 559.9999976 magnetization augmentation part 35.0972565 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 2.3124 0.9899 0.9899 free energy = -0.676770663877E+03 energy without entropy= -0.676770663877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.1894951E-04 (-0.2563492E-04) number of electron 559.9999976 magnetization augmentation part 35.0975805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 2.4564 1.1055 1.1055 0.8590 free energy = -0.676770682827E+03 energy without entropy= -0.676770682827E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) : 0.9890719E-06 (-0.5899576E-05) number of electron 559.9999976 magnetization augmentation part 35.0975805 magnetization free energy = -0.676770681838E+03 energy without entropy= -0.676770681838E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9318 2 -34.9318 3 -34.7183 4 -34.7183 5 -34.4493 6 -34.4494 7 -34.4493 8 -34.4494 9 -38.5080 10 -39.2808 11 -38.4269 12 -38.4269 13 -38.3791 14 -38.3791 15 -38.3791 16 -38.3791 17 -94.6973 18 -94.6973 19 -94.6973 20 -94.6973 21 -94.4983 22 -94.4983 23 -94.4983 24 -94.4983 25 -93.7150 26 -93.7150 27 -93.4151 28 -93.4151 29 -92.9413 30 -92.9413 31 -92.9413 32 -92.9413 33 -74.0799 34 -74.0799 35 -74.0799 36 -74.0799 37 -74.2162 38 -74.2162 39 -74.2162 40 -74.2162 41 -74.2366 42 -74.2366 43 -74.2366 44 -74.2366 45 -74.3937 46 -74.3937 47 -74.3937 48 -74.3937 49 -74.2836 50 -74.2836 51 -74.2836 52 -74.2836 53 -74.2094 54 -74.2094 55 -74.2094 56 -74.2094 57 -74.3517 58 -74.3517 59 -74.3517 60 -74.3517 61 -73.8651 62 -73.8651 63 -73.8651 64 -73.8651 65 -75.3024 66 -75.3024 67 -74.5936 68 -74.5936 69 -74.8209 70 -74.8209 71 -74.8209 72 -74.8209 73 -74.3060 74 -74.3060 75 -74.3060 76 -74.3060 77 -74.7094 78 -74.7095 79 -74.7094 80 -74.7095 81 -74.6051 82 -74.6051 83 -74.6051 84 -74.6051 85 -74.7895 86 -74.7895 87 -38.5410 88 -38.5410 89 -38.9365 90 -38.9365 91 -37.5531 92 -37.5531 93 -38.6462 94 -38.6462 95 -37.9262 96 -37.9262 97 -37.9262 98 -37.9262 99 -38.4661 100 -38.4662 101 -38.4661 102 -38.4662 103 -37.6091 104 -37.6091 105 -37.6091 106 -37.6091 107 -38.0373 108 -38.0374 109 -38.0373 110 -38.0374 111 -38.3983 112 -38.3982 113 -38.3983 114 -38.3982 115 -38.3573 116 -38.3573 117 -38.3573 118 -38.3573 119 -38.1805 120 -38.1805 121 -38.1805 122 -38.1805 123 -37.7825 124 -37.7826 125 -37.7825 126 -37.7826 127 -38.2372 128 -38.2372 129 -38.3636 130 -38.3636 E-fermi : 0.0626 XC(G=0): -8.8549 alpha+bet : -8.2273 Fermi energy: 0.0626094614 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6681 2.00000 2 -27.6680 2.00000 3 -27.4686 2.00000 4 -27.4685 2.00000 5 -27.1993 2.00000 6 -27.1992 2.00000 7 -27.1915 2.00000 8 -27.1913 2.00000 9 -23.2424 2.00000 10 -23.2305 2.00000 11 -23.1699 2.00000 12 -23.1666 2.00000 13 -23.0046 2.00000 14 -22.9963 2.00000 15 -22.9420 2.00000 16 -22.9352 2.00000 17 -20.0346 2.00000 18 -20.0211 2.00000 19 -19.6805 2.00000 20 -19.6636 2.00000 21 -19.5497 2.00000 22 -19.5436 2.00000 23 -19.4813 2.00000 24 -19.4589 2.00000 25 -19.4514 2.00000 26 -19.4338 2.00000 27 -19.3854 2.00000 28 -19.3708 2.00000 29 -19.3347 2.00000 30 -19.3029 2.00000 31 -19.2952 2.00000 32 -19.2713 2.00000 33 -19.2676 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0.029822 0.043931 -0.008491 24.56869 6.00056 6.12616 0.029822 -0.043931 -0.008491 13.32767 6.00056 3.01806 -0.029822 -0.043931 0.008491 22.03047 3.12253 2.60815 -0.026505 -0.007543 -0.020316 15.86590 3.12253 6.53607 0.026505 -0.007543 0.020316 6.18422 4.83619 6.57384 0.026505 0.007543 0.020316 12.34879 4.83619 2.64593 -0.026505 0.007543 -0.020316 12.91296 0.00000 7.55011 0.021689 -0.000000 -0.009012 5.62004 0.00000 1.66965 -0.021689 -0.000000 0.009012 11.96597 0.00000 8.83699 -0.098454 -0.000000 -0.008349 6.56704 0.00000 0.38278 0.098454 -0.000000 0.008349 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8149855812 eV energy without entropy= -689.8149855812 energy(sigma->0) = -689.81498558 d Force = 0.6354055E-02[ 0.160E-02, 0.111E-01] d Energy = 0.5975801E-02 0.378E-03 d Force = 0.2322456E+01[ 0.236E+01, 0.229E+01] d Ewald = 0.3309405E+01-0.987E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.8065560E-03 (-0.3881622E+00) number of electron 559.9999989 magnetization augmentation part 35.0863834 magnetization free energy = -0.676771489383E+03 energy without entropy= -0.676771489383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.6606475E-02 (-0.8308344E-02) number of electron 559.9999989 magnetization augmentation part 35.0971025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0503 1.0503 free energy = -0.676778095858E+03 energy without entropy= -0.676778095858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.4934227E-03 (-0.2088474E-03) number of electron 559.9999989 magnetization augmentation part 35.1008443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4348 1.0618 1.8077 free energy = -0.676777602435E+03 energy without entropy= -0.676777602435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) : 0.3471845E-04 (-0.8692934E-04) number of electron 559.9999989 magnetization augmentation part 35.0994559 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4196 2.2418 1.0084 1.0084 free energy = -0.676777567716E+03 energy without entropy= -0.676777567716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.2335272E-04 (-0.1276761E-04) number of electron 559.9999989 magnetization augmentation part 35.0986578 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 2.3569 1.1712 1.1712 0.8550 free energy = -0.676777591069E+03 energy without entropy= -0.676777591069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8256 total energy-change (2. order) :-0.4582733E-05 (-0.3363879E-05) number of electron 559.9999989 magnetization augmentation part 35.0986578 magnetization free energy = -0.676777595652E+03 energy without entropy= -0.676777595652E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9332 2 -34.9332 3 -34.7191 4 -34.7191 5 -34.4486 6 -34.4486 7 -34.4486 8 -34.4486 9 -38.4975 10 -39.2728 11 -38.4200 12 -38.4200 13 -38.3764 14 -38.3764 15 -38.3764 16 -38.3764 17 -94.6924 18 -94.6924 19 -94.6924 20 -94.6924 21 -94.4967 22 -94.4967 23 -94.4967 24 -94.4967 25 -93.7110 26 -93.7110 27 -93.4218 28 -93.4218 29 -92.9424 30 -92.9424 31 -92.9424 32 -92.9424 33 -74.0751 34 -74.0751 35 -74.0751 36 -74.0751 37 -74.1967 38 -74.1967 39 -74.1967 40 -74.1967 41 -74.2443 42 -74.2443 43 -74.2443 44 -74.2443 45 -74.3827 46 -74.3827 47 -74.3827 48 -74.3827 49 -74.2795 50 -74.2795 51 -74.2795 52 -74.2795 53 -74.2099 54 -74.2099 55 -74.2099 56 -74.2099 57 -74.3560 58 -74.3560 59 -74.3560 60 -74.3560 61 -73.8710 62 -73.8710 63 -73.8710 64 -73.8710 65 -75.2923 66 -75.2923 67 -74.5898 68 -74.5898 69 -74.8143 70 -74.8143 71 -74.8143 72 -74.8143 73 -74.3079 74 -74.3079 75 -74.3079 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TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.15336 0.00000 3.90976 -0.005182 -0.000000 -0.026043 5.38010 0.00000 5.31123 0.005182 -0.000000 0.026043 2.92297 0.00000 8.50463 -0.021934 -0.000000 -0.021456 15.61048 0.00000 0.71636 0.021934 -0.000000 0.021456 22.45098 4.97774 7.76843 -0.045427 -0.020890 -0.018225 15.44648 4.97774 1.37665 0.045427 -0.020890 0.018225 5.76448 2.97635 1.41461 0.045427 0.020890 0.018225 12.76897 2.97635 7.80638 -0.045427 0.020890 -0.018225 9.26673 0.00000 4.61049 0.000000 -0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 -0.000000 -0.000000 4.42572 3.97704 4.62947 0.000000 -0.000000 -0.000000 14.10773 3.97704 4.59152 0.000000 -0.000000 -0.000000 19.15371 3.96840 2.25048 0.021406 0.021151 -0.106770 18.74375 3.96840 6.89460 -0.021406 0.021151 0.106770 9.06175 3.98568 6.93255 -0.021406 -0.021151 0.106770 9.47170 3.98568 2.28844 0.021406 -0.021151 -0.106770 20.83173 5.27870 4.71849 -0.069681 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1.76435 5.75586 -0.004237 0.010084 -0.051592 17.82050 1.76435 3.38922 0.004237 0.010084 0.051592 8.13850 6.18974 3.42718 0.004237 -0.010084 0.051592 10.39495 6.18974 5.79381 -0.004237 -0.010084 -0.051592 18.94119 1.48997 6.78992 -0.024939 0.005969 -0.053625 18.95627 1.48997 2.35516 0.024939 0.005969 0.053625 9.27427 6.46411 2.39312 0.024939 -0.005969 0.053625 9.25918 6.46411 6.82787 -0.024939 -0.005969 -0.053625 3.64557 1.95764 3.05508 -0.016535 0.003514 0.009753 14.88788 1.95764 6.16591 0.016535 0.003514 -0.009753 24.56988 5.99645 6.12795 0.016535 -0.003514 -0.009753 13.32758 5.99645 3.01713 -0.016535 -0.003514 0.009753 22.03175 3.12056 2.60657 -0.008936 -0.003063 -0.003268 15.86571 3.12056 6.53851 0.008936 -0.003063 0.003268 6.18371 4.83353 6.57646 0.008936 0.003063 0.003268 12.34974 4.83353 2.64453 -0.008936 0.003063 -0.003268 12.91561 0.00000 7.55719 0.048745 -0.000000 -0.014061 5.61784 0.00000 1.66380 -0.048745 -0.000000 0.014061 11.96463 0.00000 8.83958 -0.090969 -0.000000 0.057110 6.56883 0.00000 0.38141 0.090969 -0.000000 -0.057110 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8314573463 eV energy without entropy= -689.8314573463 energy(sigma->0) = -689.83145735 d Force = 0.1665180E-01[ 0.121E-01, 0.212E-01] d Energy = 0.1647177E-01 0.180E-03 d Force =-0.2191080E+01[-0.217E+01,-0.221E+01] d Ewald = 0.1054625E+01-0.325E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016472 1 .order -0.016454 -0.020870 -0.012037 (g-gl).g = 0.619E-01 g.g = 0.633E-01 gl.gl = 0.111E+00 g(Force) = 0.617E-01 g(Stress)= 0.160E-02 ortho = 0.271E-02 gamma = 0.56005 trial = 0.32193 opt step = 0.76065 (harmonic = 0.76065) maximal distance =0.02975648 next E = -689.839641 (d E = -0.02466) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1620552E-01 (-0.7205143E+00) number of electron 560.0000010 magnetization augmentation part 35.0829018 magnetization free energy = -0.676761385549E+03 energy without entropy= -0.676761385549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.1218845E-01 (-0.1541401E-01) number of electron 560.0000010 magnetization augmentation part 35.0975935 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0544 1.0544 free energy = -0.676773574000E+03 energy without entropy= -0.676773574000E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.9336962E-03 (-0.3923301E-03) number of electron 560.0000010 magnetization augmentation part 35.1024767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4352 1.0610 1.8094 free energy = -0.676772640304E+03 energy without entropy= -0.676772640304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) : 0.6996610E-04 (-0.1626717E-03) number of electron 560.0000010 magnetization augmentation part 35.1004920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4182 2.2377 1.0085 1.0085 free energy = -0.676772570338E+03 energy without entropy= -0.676772570338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.4101067E-04 (-0.2390804E-04) number of electron 560.0000010 magnetization augmentation part 35.0993884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3875 2.3526 1.1702 1.1702 0.8569 free energy = -0.676772611349E+03 energy without entropy= -0.676772611349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.7076604E-05 (-0.6262806E-05) number of electron 560.0000010 magnetization augmentation part 35.0993884 magnetization free energy = -0.676772618425E+03 energy without entropy= -0.676772618425E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8395479798 eV energy without entropy= -689.8395479798 energy(sigma->0) = -689.83954798 d Force = 0.8054231E-02[-0.431E-03, 0.165E-01] d Energy = 0.8090633E-02-0.364E-04 d Force =-0.2924216E+01[-0.289E+01,-0.296E+01] d Ewald = 0.1513832E+01-0.444E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7136 total energy-change (2. order) :-0.2078608E-03 (-0.2956257E+00) number of electron 560.0000021 magnetization augmentation part 35.0883543 magnetization free energy = -0.676772819209E+03 energy without entropy= -0.676772819209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.4897112E-02 (-0.6232101E-02) number of electron 560.0000021 magnetization augmentation part 35.1000811 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0265 1.0265 free energy = -0.676777716321E+03 energy without entropy= -0.676777716321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.3882910E-03 (-0.1244268E-03) number of electron 560.0000021 magnetization augmentation part 35.1035368 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4490 1.0571 1.8408 free energy = -0.676777328030E+03 energy without entropy= -0.676777328030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) : 0.8974341E-05 (-0.8146874E-04) number of electron 560.0000021 magnetization augmentation part 35.1023464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4251 2.1748 1.0503 1.0503 free energy = -0.676777319056E+03 energy without entropy= -0.676777319056E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.1338215E-04 (-0.1233260E-04) number of electron 560.0000021 magnetization augmentation part 35.1013575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3797 2.3799 1.1540 1.1540 0.8310 free energy = -0.676777332438E+03 energy without entropy= -0.676777332438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7936 total energy-change (2. order) :-0.5302514E-05 (-0.2359187E-05) number of electron 560.0000021 magnetization augmentation part 35.1013575 magnetization free energy = -0.676777337741E+03 energy without entropy= -0.676777337741E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9325 2 -34.9325 3 -34.7210 4 -34.7210 5 -34.4440 6 -34.4440 7 -34.4440 8 -34.4440 9 -38.4708 10 -39.2513 11 -38.4045 12 -38.4046 13 -38.3723 14 -38.3723 15 -38.3723 16 -38.3723 17 -94.6796 18 -94.6796 19 -94.6796 20 -94.6796 21 -94.4963 22 -94.4963 23 -94.4963 24 -94.4963 25 -93.7050 26 -93.7050 27 -93.4245 28 -93.4245 29 -92.9424 30 -92.9424 31 -92.9424 32 -92.9424 33 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-0.033673 -0.017271 24.57154 5.98767 6.12946 -0.005360 0.033673 -0.017271 13.32689 5.98767 3.01389 0.005360 0.033673 0.017271 22.03412 3.11614 2.60121 0.001128 0.014390 0.015332 15.86431 3.11614 6.54214 -0.001128 0.014390 -0.015332 6.18175 4.82745 6.58135 -0.001128 -0.014390 -0.015332 12.35156 4.82745 2.64043 0.001128 -0.014390 0.015332 12.92146 0.00000 7.57136 0.078889 -0.000000 -0.016865 5.61185 0.00000 1.65043 -0.078889 -0.000000 0.016865 11.95985 0.00000 8.84545 -0.072746 -0.000000 0.116587 6.57347 0.00000 0.37634 0.072746 -0.000000 -0.116587 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8545732940 eV energy without entropy= -689.8545732940 energy(sigma->0) = -689.85457329 d Force = 0.1475424E-01[ 0.129E-01, 0.166E-01] d Energy = 0.1502531E-01-0.271E-03 d Force =-0.1953418E+01[-0.193E+01,-0.198E+01] d Ewald = 0.1351302E+01-0.330E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015025 1 .order -0.015011 -0.016997 -0.013025 (g-gl).g = 0.867E-01 g.g = 0.843E-01 gl.gl = 0.633E-01 g(Force) = 0.832E-01 g(Stress)= 0.115E-02 ortho =-0.518E-03 gamma = 1.36995 trial = 0.20324 opt step = 0.81294 (harmonic = 0.86970) maximal distance =0.04767168 next E = -689.875915 (d E = -0.03637) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.4959443E-01 (-0.2655949E+01) number of electron 560.0000030 magnetization augmentation part 35.0689936 magnetization free energy = -0.676727738012E+03 energy without entropy= -0.676727738012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.4357276E-01 (-0.5632259E-01) number of electron 560.0000030 magnetization augmentation part 35.1054527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0267 1.0267 free energy = -0.676771310774E+03 energy without entropy= -0.676771310774E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9088 total energy-change (2. order) : 0.3562805E-02 (-0.1107267E-02) number of electron 560.0000030 magnetization augmentation part 35.1138060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4549 1.0513 1.8585 free energy = -0.676767747970E+03 energy without entropy= -0.676767747970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) : 0.1099569E-03 (-0.7447710E-03) number of electron 560.0000030 magnetization augmentation part 35.1096605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4201 2.1647 1.0479 1.0479 free energy = -0.676767638013E+03 energy without entropy= -0.676767638013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.8200064E-04 (-0.1122839E-03) number of electron 560.0000030 magnetization augmentation part 35.1069868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3736 2.3594 1.1497 1.1497 0.8357 free energy = -0.676767720013E+03 energy without entropy= -0.676767720013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.3335645E-04 (-0.2185564E-04) number of electron 560.0000030 magnetization augmentation part 35.1069033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3608 2.2732 1.2993 1.0522 1.0896 1.0896 free energy = -0.676767753370E+03 energy without entropy= -0.676767753370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) : 0.6055780E-06 (-0.2866986E-05) number of electron 560.0000030 magnetization augmentation part 35.1069033 magnetization free energy = -0.676767752764E+03 energy without entropy= -0.676767752764E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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----------------------------------------------------------------------------------- 13.13969 0.00000 3.90565 0.015409 -0.000000 -0.017901 5.39137 0.00000 5.31351 -0.015409 -0.000000 0.017901 2.91435 0.00000 8.49435 -0.012018 -0.000000 -0.035563 15.61671 0.00000 0.72482 0.012018 -0.000000 0.035563 22.45348 4.96529 7.75923 -0.060811 -0.017114 -0.015856 15.44337 4.96529 1.37543 0.060811 -0.017114 0.015856 5.76048 2.96573 1.41768 0.060811 0.017114 0.015856 12.77058 2.96573 7.80148 -0.060811 0.017114 -0.015856 9.26553 0.00000 4.60958 0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.42408 3.96551 4.63071 0.000000 -0.000000 -0.000000 14.10698 3.96551 4.58846 0.000000 -0.000000 -0.000000 19.15818 3.96283 2.23035 -0.047416 -0.046833 0.019358 18.73867 3.96283 6.90431 0.047416 -0.046833 -0.019358 9.05578 3.96819 6.94656 0.047416 0.046833 -0.019358 9.47528 3.96819 2.27260 -0.047416 0.046833 0.019358 20.82716 5.25532 4.70847 0.042120 0.182852 0.105667 17.06969 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0.023473 20.43748 4.14465 3.83726 -0.028816 -0.159561 -0.072899 17.45937 4.14465 5.29740 0.028816 -0.159561 0.072899 7.77647 3.78637 5.33965 0.028816 0.159561 0.072899 10.75459 3.78637 3.87951 -0.028816 0.159561 -0.072899 20.26446 5.07521 6.05921 -0.000814 -0.034164 0.042457 17.63239 5.07521 3.07545 0.000814 -0.034164 -0.042457 7.94949 2.85582 3.11770 0.000814 0.034164 -0.042457 10.58156 2.85582 6.10146 -0.000814 0.034164 0.042457 20.35526 6.54660 4.12450 0.042279 0.125768 -0.076015 17.54159 6.54660 5.01016 -0.042279 0.125768 0.076015 7.85870 1.38442 5.05241 -0.042279 -0.125768 0.076015 10.67236 1.38442 4.16675 0.042279 -0.125768 -0.076015 19.93346 1.36766 8.85998 -0.035327 0.033164 -0.031185 17.96339 1.36766 0.27468 0.035327 0.033164 0.031185 8.28049 6.56336 0.31693 0.035327 -0.033164 0.031185 10.25057 6.56336 8.90223 -0.035327 -0.033164 -0.031185 20.78018 2.92015 1.43018 -0.082090 -0.031941 0.048570 17.11667 2.92015 7.70448 0.082090 -0.031941 -0.048570 7.43377 5.01087 7.74674 0.082090 0.031941 -0.048570 11.09729 5.01087 1.47243 -0.082090 0.031941 0.048570 22.31215 5.37120 4.81067 -0.057617 -0.059540 -0.028195 15.58470 5.37120 4.32399 0.057617 -0.059540 0.028195 5.90181 2.55983 4.36624 0.057617 0.059540 0.028195 12.62925 2.55983 4.85292 -0.057617 0.059540 -0.028195 3.39237 2.62938 0.12087 0.032972 0.008428 0.019637 15.13869 2.62938 9.09829 -0.032972 0.008428 -0.019637 24.82158 5.30164 9.05604 -0.032972 -0.008428 -0.019637 13.07526 5.30164 0.07862 0.032972 -0.008428 0.019637 0.79668 0.00000 2.19558 0.165836 -0.000000 0.000336 17.73438 0.00000 7.02358 -0.165836 -0.000000 -0.000336 9.76503 0.00000 6.59669 0.049330 -0.000000 -0.059303 8.76603 0.00000 2.62247 -0.049330 -0.000000 0.059303 3.43286 2.79585 6.03352 0.193434 -0.071931 0.196962 15.09820 2.79585 3.18564 -0.193434 -0.071931 -0.196962 24.78109 5.13517 3.14339 -0.193434 0.071931 -0.196962 13.11576 5.13517 5.99127 0.193434 0.071931 0.196962 19.81869 5.76173 1.48049 -0.083087 0.018488 0.032523 18.07816 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0.00000 0.36670 0.044522 -0.000000 -0.023860 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8758550542 eV energy without entropy= -689.8758550542 energy(sigma->0) = -689.87585505 d Force = 0.2192189E-01[ 0.521E-02, 0.386E-01] d Energy = 0.2128176E-01 0.640E-03 d Force =-0.5582453E+01[-0.537E+01,-0.580E+01] d Ewald = 0.4354670E+01-0.994E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.8816212E-03 (-0.6930481E+00) number of electron 560.0000021 magnetization augmentation part 35.0942059 magnetization free energy = -0.676766871749E+03 energy without entropy= -0.676766871749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1265267E-01 (-0.1509363E-01) number of electron 560.0000021 magnetization augmentation part 35.1023787 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9957 0.9957 free energy = -0.676779524418E+03 energy without entropy= -0.676779524418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.1127684E-02 (-0.2891897E-03) number of electron 560.0000021 magnetization augmentation part 35.1028463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5219 1.0424 2.0015 free energy = -0.676778396734E+03 energy without entropy= -0.676778396734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) : 0.8893480E-04 (-0.2283081E-03) number of electron 560.0000021 magnetization augmentation part 35.1014626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4384 2.2534 1.0308 1.0308 free energy = -0.676778307799E+03 energy without entropy= -0.676778307799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.1402451E-04 (-0.3913829E-04) number of electron 560.0000021 magnetization augmentation part 35.1014958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 2.4172 0.8644 1.1209 1.1209 free energy = -0.676778321824E+03 energy without entropy= -0.676778321824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.5367438E-05 (-0.7297363E-05) number of electron 560.0000021 magnetization augmentation part 35.1014958 magnetization free energy = -0.676778327191E+03 energy without entropy= -0.676778327191E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9287 2 -34.9287 3 -34.7258 4 -34.7258 5 -34.4262 6 -34.4262 7 -34.4262 8 -34.4262 9 -38.4227 10 -39.2211 11 -38.3980 12 -38.3980 13 -38.3699 14 -38.3699 15 -38.3699 16 -38.3699 17 -94.6633 18 -94.6633 19 -94.6633 20 -94.6633 21 -94.5087 22 -94.5087 23 -94.5087 24 -94.5087 25 -93.6959 26 -93.6959 27 -93.4111 28 -93.4111 29 -92.9232 30 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-0.036441 -0.001124 0.013744 0.80114 0.00000 2.19031 0.010664 0.000000 0.014640 17.73043 0.00000 7.02467 -0.010664 0.000000 -0.014640 9.76985 0.00000 6.58852 0.089065 0.000000 0.114027 8.76173 0.00000 2.62647 -0.089065 0.000000 -0.114027 3.43291 2.79310 6.03467 0.036501 -0.024488 0.017759 15.09866 2.79310 3.18031 -0.036501 -0.024488 -0.017759 24.78331 5.13351 3.13509 -0.036501 0.024488 -0.017759 13.11756 5.13351 5.98945 0.036501 0.024488 0.017759 19.82521 5.75919 1.47996 0.011967 0.044995 -0.000348 18.07567 5.75919 7.64459 -0.011967 0.044995 0.000348 8.39102 2.16742 7.68981 -0.011967 -0.044995 0.000348 10.14056 2.16742 1.52518 0.011967 -0.044995 -0.000348 19.27651 2.14118 6.11625 -0.042763 0.027394 -0.017504 18.62437 2.14118 3.00830 0.042763 0.027394 0.017504 8.93972 5.78543 3.05352 0.042763 -0.027394 0.017504 9.59186 5.78543 6.16147 -0.042763 -0.027394 -0.017504 3.51216 2.92486 3.16375 0.030865 -0.036600 -0.046379 15.01941 2.92486 6.05123 -0.030865 -0.036600 0.046379 24.70406 5.00175 6.00601 -0.030865 0.036600 0.046379 13.19681 5.00175 3.11853 0.030865 0.036600 -0.046379 11.97929 0.00000 7.87249 -0.000771 0.000000 0.033524 6.55229 0.00000 1.34249 0.000771 0.000000 -0.033524 1.78038 0.00000 2.01398 -0.084437 0.000000 -0.078411 16.75120 0.00000 7.20100 0.084437 0.000000 0.078411 0.80172 0.00000 3.17562 -0.122039 0.000000 -0.097195 17.72986 0.00000 6.03937 0.122039 0.000000 0.097195 10.70554 0.00000 6.94889 0.069289 0.000000 -0.019773 7.82604 0.00000 2.26609 -0.069289 0.000000 0.019773 9.25787 0.00000 7.41673 -0.151293 0.000000 -0.081456 9.27370 0.00000 1.79826 0.151293 0.000000 0.081456 4.06318 2.43084 6.73110 0.024470 -0.003689 0.002535 14.46839 2.43084 2.48389 -0.024470 -0.003689 -0.002535 24.15304 5.49576 2.43867 -0.024470 0.003689 -0.002535 13.74783 5.49576 6.68588 0.024470 0.003689 0.002535 2.91548 2.02210 5.70903 -0.013193 -0.061185 -0.021665 15.61609 2.02210 3.50595 0.013193 -0.061185 0.021665 25.30074 5.90451 3.46073 0.013193 0.061185 0.021665 12.60013 5.90451 5.66381 -0.013193 0.061185 -0.021665 20.77655 5.74498 1.20355 0.003300 -0.010123 -0.068692 17.12432 5.74498 7.92100 -0.003300 -0.010123 0.068692 7.43967 2.18163 7.96622 -0.003300 0.010123 0.068692 11.09190 2.18163 1.24877 0.003300 0.010123 -0.068692 19.84820 6.26356 2.32667 0.076694 -0.029753 0.022102 18.05267 6.26356 6.79788 -0.076694 -0.029753 -0.022102 8.36802 1.66305 6.84310 -0.076694 0.029753 -0.022102 10.16355 1.66305 2.37189 0.076694 0.029753 0.022102 20.07294 1.76607 5.68876 -0.035654 0.032425 -0.024691 17.82794 1.76607 3.43579 0.035654 0.032425 0.024691 8.14329 6.16054 3.48101 0.035654 -0.032425 0.024691 10.38829 6.16054 5.73398 -0.035654 -0.032425 -0.024691 18.97800 1.46840 6.76335 -0.019173 0.009772 -0.050889 18.92288 1.46840 2.36120 0.019173 0.009772 0.050889 9.23823 6.45820 2.40642 0.019173 -0.009772 0.050889 9.29335 6.45820 6.80857 -0.019173 -0.009772 -0.050889 3.64172 1.95219 3.04884 0.020324 0.010830 0.030404 14.88985 1.95219 6.16614 -0.020324 0.010830 -0.030404 24.57450 5.97442 6.12092 -0.020324 -0.010830 -0.030404 13.32637 5.97442 3.00362 0.020324 -0.010830 0.030404 22.03952 3.10980 2.58360 -0.045452 0.051752 -0.000270 15.86136 3.10980 6.54094 0.045452 0.051752 0.000270 6.17671 4.81681 6.58616 0.045452 -0.051752 0.000270 12.35487 4.81681 2.62882 -0.045452 -0.051752 -0.000270 12.93314 0.00000 7.58923 -0.038246 0.000000 0.026231 5.59844 0.00000 1.62575 0.038246 0.000000 -0.026231 11.94667 0.00000 8.85425 -0.032685 0.000000 -0.003084 6.58490 0.00000 0.36074 0.032685 0.000000 0.003084 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8964134473 eV energy without entropy= -689.8964134473 energy(sigma->0) = -689.89641345 d Force = 0.2053170E-01[ 0.113E-01, 0.298E-01] d Energy = 0.2055839E-01-0.267E-04 d Force = 0.2736967E+01[ 0.277E+01, 0.271E+01] d Ewald = 0.4801117E+01-0.206E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020558 1 .order -0.020531 -0.029950 -0.011112 (g-gl).g = 0.745E-01 g.g = 0.869E-01 gl.gl = 0.843E-01 g(Force) = 0.840E-01 g(Stress)= 0.288E-02 ortho = 0.587E-02 gamma = 0.88343 trial = 0.32518 opt step = 0.51698 (harmonic = 0.51698) maximal distance =0.02893867 next E = -689.899663 (d E = -0.02381) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.6561083E-02 (-0.2411346E+00) number of electron 560.0000017 magnetization augmentation part 35.0939611 magnetization free energy = -0.676771760741E+03 energy without entropy= -0.676771760741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.4423796E-02 (-0.5254348E-02) number of electron 560.0000017 magnetization augmentation part 35.0986514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0064 1.0064 free energy = -0.676776184538E+03 energy without entropy= -0.676776184538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.3826050E-03 (-0.1014113E-03) number of electron 560.0000017 magnetization augmentation part 35.0991264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5154 1.0422 1.9885 free energy = -0.676775801933E+03 energy without entropy= -0.676775801933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) : 0.2873401E-04 (-0.7558289E-04) number of electron 560.0000017 magnetization augmentation part 35.0983846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 2.2608 1.0346 1.0346 free energy = -0.676775773199E+03 energy without entropy= -0.676775773199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.6328723E-05 (-0.1315997E-04) number of electron 560.0000017 magnetization augmentation part 35.0983830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3810 2.4184 0.8630 1.1213 1.1213 free energy = -0.676775779528E+03 energy without entropy= -0.676775779528E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7712 total energy-change (2. order) :-0.1967950E-05 (-0.2337474E-05) number of electron 560.0000017 magnetization augmentation part 35.0983830 magnetization free energy = -0.676775781495E+03 energy without entropy= -0.676775781495E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9320 2 -34.9320 3 -34.7288 4 -34.7288 5 -34.4246 6 -34.4246 7 -34.4246 8 -34.4246 9 -38.4145 10 -39.2200 11 -38.4050 12 -38.4050 13 -38.3666 14 -38.3666 15 -38.3666 16 -38.3666 17 -94.6635 18 -94.6635 19 -94.6635 20 -94.6635 21 -94.5120 22 -94.5120 23 -94.5120 24 -94.5120 25 -93.6923 26 -93.6923 27 -93.4126 28 -93.4126 29 -92.9164 30 -92.9164 31 -92.9164 32 -92.9164 33 -74.1020 34 -74.1020 35 -74.1020 36 -74.1020 37 -74.1534 38 -74.1534 39 -74.1534 40 -74.1534 41 -74.2064 42 -74.2064 43 -74.2064 44 -74.2064 45 -74.3887 46 -74.3887 47 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-38.1130 129 -38.2709 130 -38.2709 E-fermi : 0.0980 XC(G=0): -8.8692 alpha+bet : -8.2507 Fermi energy: 0.0980140980 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6686 2.00000 2 -27.6686 2.00000 3 -27.4786 2.00000 4 -27.4786 2.00000 5 -27.1748 2.00000 6 -27.1747 2.00000 7 -27.1671 2.00000 8 -27.1669 2.00000 9 -23.2193 2.00000 10 -23.2074 2.00000 11 -23.1455 2.00000 12 -23.1424 2.00000 13 -23.0188 2.00000 14 -23.0096 2.00000 15 -22.9554 2.00000 16 -22.9480 2.00000 17 -19.9485 2.00000 18 -19.9330 2.00000 19 -19.5946 2.00000 20 -19.5681 2.00000 21 -19.5514 2.00000 22 -19.5501 2.00000 23 -19.4698 2.00000 24 -19.4666 2.00000 25 -19.4000 2.00000 26 -19.3993 2.00000 27 -19.3641 2.00000 28 -19.3321 2.00000 29 -19.3308 2.00000 30 -19.2865 2.00000 31 -19.2763 2.00000 32 -19.2597 2.00000 33 -19.2265 2.00000 34 -19.2171 2.00000 35 -19.1737 2.00000 36 -19.1303 2.00000 37 -19.0325 2.00000 38 -18.9868 2.00000 39 -18.9583 2.00000 40 -18.9459 2.00000 41 -18.9345 2.00000 42 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0.054003 0.001177 6.17598 4.81487 6.58667 0.050076 -0.054003 0.001177 12.35590 4.81487 2.62585 -0.050076 -0.054003 -0.001177 12.93606 0.00000 7.59175 -0.093456 0.000000 0.043614 5.59582 0.00000 1.62076 0.093456 0.000000 -0.043614 11.94412 0.00000 8.85530 -0.025582 0.000000 -0.019774 6.58775 0.00000 0.35722 0.025582 0.000000 0.019774 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.8997202291 eV energy without entropy= -689.8997202291 energy(sigma->0) = -689.89972023 d Force = 0.3426691E-02[ 0.194E-03, 0.666E-02] d Energy = 0.3306782E-02 0.120E-03 d Force = 0.1643161E+01[ 0.165E+01, 0.163E+01] d Ewald = 0.2861835E+01-0.122E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.2272003E-02 (-0.4498277E+00) number of electron 560.0000017 magnetization augmentation part 35.0984501 magnetization free energy = -0.676778051531E+03 energy without entropy= -0.676778051531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.7990066E-02 (-0.9459638E-02) number of electron 560.0000017 magnetization augmentation part 35.0967009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0245 1.0245 free energy = -0.676786041597E+03 energy without entropy= -0.676786041597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.5317477E-03 (-0.2193127E-03) number of electron 560.0000017 magnetization augmentation part 35.0963790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4443 1.0532 1.8354 free energy = -0.676785509849E+03 energy without entropy= -0.676785509849E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.3112252E-04 (-0.1158897E-03) number of electron 560.0000017 magnetization augmentation part 35.0967486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4218 2.2301 1.0176 1.0176 free energy = -0.676785478727E+03 energy without entropy= -0.676785478727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.5354181E-05 (-0.1807383E-04) number of electron 560.0000017 magnetization augmentation part 35.0966170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 2.4134 1.1202 1.1202 0.8166 free energy = -0.676785484081E+03 energy without entropy= -0.676785484081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.3025438E-05 (-0.4898675E-05) number of electron 560.0000017 magnetization augmentation part 35.0966170 magnetization free energy = -0.676785487106E+03 energy without entropy= -0.676785487106E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge 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0.000 0.002 0.003 0.000 0.002 -0.006 0.000 -0.001 0.003 0.000 0.001 0.002 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3121789 Edisp (eV): -13.12974 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1209.24505 1209.24505 1209.24505 Ewald -5649.97566 -8260.25790 -7849.71479 -0.00000 0.00000 407.12034 Hartree 5571.06363 3840.84168 4089.79977 0.00001 -0.00003 352.96295 E(xc) -2512.50909 -2517.46479 -2515.42506 0.00024 0.00001 0.93534 Local -8255.02737 -4098.20202 -4656.80509 0.00182 0.00004 -772.35333 n-local -692.67767 -701.51499 -700.20927 0.01419 -0.00728 -2.89175 augment 156.06162 167.14001 159.59683 -0.00068 -0.00059 2.09307 Kinetic 10187.94172 10374.66675 10276.63316 0.04907 -0.00341 11.59091 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.15828 -14.09308 -13.71075 -0.00000 0.00000 0.46474 ------------------------------------------------------------------------------------- Total 0.96396 0.36072 -0.59016 0.00000 0.00000 -0.07772 in kB 1.08158 0.40473 -0.66217 0.00000 0.00000 -0.08720 external pressure = 0.27 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1427.94 direct lattice vectors reciprocal lattice vectors 19.377514299 0.000000000 -0.098863180 0.051630042 -0.063117526 0.004671818 9.688757150 7.921730059 -0.049431590 0.000000000 0.126235051 0.000000000 -0.842125313 0.000000000 9.306647497 0.000548459 0.000000000 0.107499706 length of vectors 19.377766495 12.515121482 9.344670282 0.081678082 0.126235051 0.107501105 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.13797 0.00000 3.89508 0.034184 0.000000 -0.014809 5.39742 0.00000 5.31270 -0.034184 0.000000 0.014809 2.90610 0.00000 8.48331 0.001124 0.000000 -0.035717 15.62929 0.00000 0.72447 -0.001124 0.000000 0.035717 22.45986 4.95965 7.74101 -0.056298 -0.008660 -0.000682 15.45304 4.95965 1.36791 0.056298 -0.008660 0.000682 5.76429 2.96208 1.41734 0.056298 0.008660 0.000682 12.77110 2.96208 7.79045 -0.056298 0.008660 -0.000682 9.26769 0.00000 4.60389 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.42332 3.96087 4.62861 -0.000000 0.000000 0.000000 14.11207 3.96087 4.57918 -0.000000 0.000000 0.000000 19.16798 3.95911 2.21036 -0.033926 -0.040026 0.087265 18.74493 3.95911 6.89856 0.033926 -0.040026 -0.087265 9.05617 3.96262 6.94800 0.033926 0.040026 -0.087265 9.47922 3.96262 2.25979 -0.033926 0.040026 0.087265 20.83249 5.24892 4.69309 0.021482 0.005383 -0.014202 17.08042 5.24892 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4.12834 3.82503 -0.021525 0.051243 0.054299 17.46733 4.12834 5.28389 0.021525 0.051243 -0.054299 7.77857 3.79339 5.33332 0.021525 -0.051243 -0.054299 10.75681 3.79339 3.87446 -0.021525 -0.051243 0.054299 20.27353 5.07304 6.04619 -0.031563 -0.013494 -0.015351 17.63937 5.07304 3.06273 0.031563 -0.013494 0.015351 7.95061 2.84869 3.11216 0.031563 0.013494 0.015351 10.58478 2.84869 6.09562 -0.031563 0.013494 -0.015351 20.36222 6.54054 4.09911 0.072481 -0.020581 0.005521 17.55069 6.54054 5.00981 -0.072481 -0.020581 -0.005521 7.86193 1.38119 5.05924 -0.072481 0.020581 -0.005521 10.67346 1.38119 4.14854 0.072481 0.020581 0.005521 19.93799 1.36472 8.84448 -0.005685 0.072007 -0.044804 17.97491 1.36472 0.26445 0.005685 0.072007 0.044804 8.28615 6.55701 0.31388 0.005685 -0.072007 0.044804 10.24924 6.55701 8.89391 -0.005685 -0.072007 -0.044804 20.78867 2.91121 1.41663 -0.025559 -0.047997 -0.022856 17.12423 2.91121 7.69229 0.025559 -0.047997 0.022856 7.43548 5.01052 7.74172 0.025559 0.047997 0.022856 11.09991 5.01052 1.46606 -0.025559 0.047997 -0.022856 22.31706 5.36209 4.79276 -0.011012 -0.019287 -0.021726 15.59584 5.36209 4.31616 0.011012 -0.019287 0.021726 5.90708 2.55964 4.36559 0.011012 0.019287 0.021726 12.62831 2.55964 4.84219 -0.011012 0.019287 -0.021726 3.39242 2.63088 0.11657 -0.031856 -0.005739 0.019801 15.14297 2.63088 9.09121 0.031856 -0.005739 -0.019801 24.83172 5.29085 9.04178 0.031856 0.005739 -0.019801 13.08118 5.29085 0.06714 -0.031856 0.005739 0.019801 0.80589 0.00000 2.18331 -0.137376 0.000000 -0.080090 17.72950 0.00000 7.02448 0.137376 0.000000 0.080090 9.77997 0.00000 6.58018 0.107055 0.000000 0.122179 8.75541 0.00000 2.62761 -0.107055 0.000000 -0.122179 3.43243 2.78985 6.03379 -0.087113 -0.004228 -0.119516 15.10296 2.78985 3.17400 0.087113 -0.004228 0.119516 24.79171 5.13188 3.12457 0.087113 0.004228 0.119516 13.12119 5.13188 5.98436 -0.087113 0.004228 -0.119516 19.83879 5.75763 1.47836 0.074865 0.048576 -0.032190 18.07411 5.75763 7.63056 -0.074865 0.048576 0.032190 8.38535 2.16410 7.67999 -0.074865 -0.048576 0.032190 10.15004 2.16410 1.52779 0.074865 -0.048576 -0.032190 19.28520 2.14069 6.10494 -0.037296 0.056403 -0.039250 18.62771 2.14069 3.00398 0.037296 0.056403 0.039250 8.93895 5.78104 3.05341 0.037296 -0.056403 0.039250 9.59644 5.78104 6.15437 -0.037296 -0.056403 -0.039250 3.51421 2.92388 3.15863 -0.012542 0.022332 -0.045613 15.02118 2.92388 6.04915 0.012542 0.022332 0.045613 24.70994 4.99785 5.99972 0.012542 -0.022332 0.045613 13.20297 4.99785 3.10920 -0.012542 -0.022332 -0.045613 11.98368 0.00000 7.87356 0.039901 0.000000 0.006885 6.55171 0.00000 1.33423 -0.039901 0.000000 -0.006885 1.77919 0.00000 1.99280 0.021397 0.000000 -0.055656 16.75620 0.00000 7.21499 -0.021397 0.000000 0.055656 0.81376 0.00000 3.16636 -0.094900 0.000000 -0.005261 17.72163 0.00000 6.04142 0.094900 0.000000 0.005261 10.71610 0.00000 6.93981 0.038807 0.000000 -0.013445 7.81929 0.00000 2.26798 -0.038807 0.000000 0.013445 9.26728 0.00000 7.40817 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1.76860 3.44474 0.035288 0.034446 0.022179 8.14848 6.15313 3.49417 0.035288 -0.034446 0.022179 10.38691 6.15313 5.71361 -0.035288 -0.034446 -0.022179 18.99248 1.46373 6.74842 -0.028497 -0.018561 -0.012568 18.92042 1.46373 2.36050 0.028497 -0.018561 0.012568 9.23167 6.45800 2.40993 0.028497 0.018561 0.012568 9.30372 6.45800 6.79785 -0.028497 0.018561 -0.012568 3.64192 1.95157 3.04699 0.020976 -0.029961 0.017415 14.89347 1.95157 6.16079 -0.020976 -0.029961 -0.017415 24.58223 5.97016 6.11136 -0.020976 0.029961 -0.017415 13.33068 5.97016 2.99756 0.020976 0.029961 0.017415 22.04727 3.10966 2.57196 0.000615 0.032841 0.025142 15.86564 3.10966 6.53696 -0.000615 0.032841 -0.025142 6.17688 4.81207 6.58639 -0.000615 -0.032841 -0.025142 12.35851 4.81207 2.62140 0.000615 -0.032841 0.025142 12.94036 0.00000 7.59457 -0.088966 0.000000 0.050809 5.59503 0.00000 1.61322 0.088966 0.000000 -0.050809 11.94233 0.00000 8.85496 -0.012794 0.000000 -0.007849 6.59306 0.00000 0.35283 0.012794 0.000000 0.007849 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9152229383 eV energy without entropy= -689.9152229383 energy(sigma->0) = -689.91522294 d Force = 0.1523171E-01[ 0.115E-01, 0.190E-01] d Energy = 0.1550271E-01-0.271E-03 d Force = 0.6091848E+00[ 0.647E+00, 0.571E+00] d Ewald = 0.1011956E+01-0.403E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015503 1 .order -0.015457 -0.019208 -0.011705 (g-gl).g = 0.594E-01 g.g = 0.530E-01 gl.gl = 0.869E-01 g(Force) = 0.516E-01 g(Stress)= 0.137E-02 ortho =-0.173E-03 gamma = 0.68316 trial = 0.36354 opt step = 0.88388 (harmonic = 0.93061) maximal distance =0.03678318 next E = -689.923735 (d E = -0.02401) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1436120E-01 (-0.9198480E+00) number of electron 560.0000010 magnetization augmentation part 35.0961163 magnetization free energy = -0.676771122879E+03 energy without entropy= -0.676771122879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1634103E-01 (-0.1933678E-01) number of electron 560.0000010 magnetization augmentation part 35.0939269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0246 1.0246 free energy = -0.676787463913E+03 energy without entropy= -0.676787463913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.1096120E-02 (-0.4484207E-03) number of electron 560.0000010 magnetization augmentation part 35.0932614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4430 1.0524 1.8337 free energy = -0.676786367793E+03 energy without entropy= -0.676786367793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.6376351E-04 (-0.2357847E-03) number of electron 560.0000010 magnetization augmentation part 35.0937192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4231 2.2332 1.0180 1.0180 free energy = -0.676786304030E+03 energy without entropy= -0.676786304030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.1086311E-04 (-0.3693044E-04) number of electron 560.0000010 magnetization augmentation part 35.0935490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3674 2.4149 1.1192 1.1192 0.8163 free energy = -0.676786314893E+03 energy without entropy= -0.676786314893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.6325216E-05 (-0.9908104E-05) number of electron 560.0000010 magnetization augmentation part 35.0935490 magnetization free energy = -0.676786321218E+03 energy without entropy= -0.676786321218E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9238 2 -34.9238 3 -34.7461 4 -34.7461 5 -34.4257 6 -34.4257 7 -34.4257 8 -34.4257 9 -38.3804 10 -39.2007 11 -38.4020 12 -38.4020 13 -38.3852 14 -38.3852 15 -38.3852 16 -38.3852 17 -94.6789 18 -94.6789 19 -94.6789 20 -94.6789 21 -94.5159 22 -94.5159 23 -94.5159 24 -94.5159 25 -93.6690 26 -93.6690 27 -93.4156 28 -93.4156 29 -92.9105 30 -92.9105 31 -92.9105 32 -92.9105 33 -74.0778 34 -74.0778 35 -74.0778 36 -74.0778 37 -74.2067 38 -74.2068 39 -74.2067 40 -74.2068 41 -74.2331 42 -74.2331 43 -74.2331 44 -74.2331 45 -74.3906 46 -74.3906 47 -74.3906 48 -74.3906 49 -74.2899 50 -74.2899 51 -74.2899 52 -74.2899 53 -74.2309 54 -74.2309 55 -74.2309 56 -74.2309 57 -74.3004 58 -74.3004 59 -74.3004 60 -74.3004 61 -73.9100 62 -73.9100 63 -73.9100 64 -73.9100 65 -75.2272 66 -75.2272 67 -74.4272 68 -74.4272 69 -74.8226 70 -74.8226 71 -74.8226 72 -74.8226 73 -74.2698 74 -74.2698 75 -74.2698 76 -74.2698 77 -74.6900 78 -74.6900 79 -74.6900 80 -74.6900 81 -74.5896 82 -74.5896 83 -74.5896 84 -74.5896 85 -74.6454 86 -74.6454 87 -38.5312 88 -38.5312 89 -38.9009 90 -38.9009 91 -37.5206 92 -37.5206 93 -38.5047 94 -38.5047 95 -37.9474 96 -37.9473 97 -37.9474 98 -37.9473 99 -38.4417 100 -38.4418 101 -38.4417 102 -38.4418 103 -37.6067 104 -37.6067 105 -37.6067 106 -37.6067 107 -37.9179 108 -37.9179 109 -37.9179 110 -37.9179 111 -38.3373 112 -38.3373 113 -38.3373 114 -38.3373 115 -38.3691 116 -38.3692 117 -38.3691 118 -38.3692 119 -38.1926 120 -38.1927 121 -38.1926 122 -38.1927 123 -37.7381 124 -37.7382 125 -37.7381 126 -37.7382 127 -38.0924 128 -38.0924 129 -38.2599 130 -38.2599 E-fermi : 0.1096 XC(G=0): -8.8696 alpha+bet : -8.2502 Fermi energy: 0.1096022049 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6606 2.00000 2 -27.6606 2.00000 3 -27.4947 2.00000 4 -27.4947 2.00000 5 -27.1757 2.00000 6 -27.1755 2.00000 7 -27.1680 2.00000 8 -27.1678 2.00000 9 -23.2066 2.00000 10 -23.1949 2.00000 11 -23.1321 2.00000 12 -23.1289 2.00000 13 -23.0246 2.00000 14 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0.000 0.002 0.003 0.000 0.002 -0.006 0.000 -0.001 0.004 0.000 0.001 0.001 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3122105 Edisp (eV): -13.13792 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1209.20095 1209.20095 1209.20095 Ewald -5661.80504 -8267.31833 -7832.41175 0.00000 0.00000 399.19854 Hartree 5566.04386 3840.45338 4093.68837 0.00001 -0.00003 351.05256 E(xc) -2512.47441 -2517.39582 -2515.28220 0.00024 0.00001 0.91691 Local -8240.38301 -4091.07653 -4675.10716 0.00183 0.00005 -763.65487 n-local -692.70649 -701.77535 -699.94202 0.01433 -0.00735 -3.02434 augment 156.17898 167.08783 159.44962 -0.00059 -0.00076 2.16079 Kinetic 10189.55956 10374.40453 10273.97692 0.04913 -0.00349 12.93132 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.18427 -14.14820 -13.69538 -0.00000 0.00000 0.47747 ------------------------------------------------------------------------------------- Total 0.43012 -0.56755 -0.12265 0.00000 0.00000 0.05839 in kB 0.48259 -0.63677 -0.13761 0.00000 0.00000 0.06551 external pressure = -0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1427.99 direct lattice vectors reciprocal lattice vectors 19.386306440 0.000000000 -0.105910522 0.051608427 -0.063143506 0.004690605 9.693153220 7.918470699 -0.052955261 0.000000000 0.126287011 0.000000000 -0.845890722 0.000000000 9.306919947 0.000587292 0.000000000 0.107500311 length of vectors 19.386595741 12.516477213 9.345281698 0.081685579 0.126287011 0.107501915 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.00000 0.34654 -0.005376 -0.000000 -0.007022 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9242438577 eV energy without entropy= -689.9242438577 energy(sigma->0) = -689.92424386 d Force = 0.8580922E-02[ 0.757E-03, 0.164E-01] d Energy = 0.9020919E-02-0.440E-03 d Force = 0.1003135E+01[ 0.108E+01, 0.926E+00] d Ewald = 0.1586883E+01-0.584E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.3258832E-02 (-0.3435823E+00) number of electron 560.0000004 magnetization augmentation part 35.0936223 magnetization free energy = -0.676789573725E+03 energy without entropy= -0.676789573725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.6451047E-02 (-0.7406626E-02) number of electron 560.0000004 magnetization augmentation part 35.0921244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0094 1.0094 free energy = -0.676796024771E+03 energy without entropy= -0.676796024771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.4379613E-03 (-0.1285626E-03) number of electron 560.0000004 magnetization augmentation part 35.0933804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4972 1.0523 1.9421 free energy = -0.676795586810E+03 energy without entropy= -0.676795586810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.3211206E-04 (-0.1012326E-03) number of electron 560.0000004 magnetization augmentation part 35.0939704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3995 2.1942 1.0022 1.0022 free energy = -0.676795554698E+03 energy without entropy= -0.676795554698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.7630952E-05 (-0.1447853E-04) number of electron 560.0000004 magnetization augmentation part 35.0936105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3690 2.3819 1.1223 1.1223 0.8496 free energy = -0.676795562329E+03 energy without entropy= -0.676795562329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7712 total energy-change (2. order) :-0.2477609E-05 (-0.3210258E-05) number of electron 560.0000004 magnetization augmentation part 35.0936105 magnetization free energy = -0.676795564806E+03 energy without entropy= -0.676795564806E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9302 2 -34.9302 3 -34.7501 4 -34.7501 5 -34.4253 6 -34.4253 7 -34.4253 8 -34.4253 9 -38.3900 10 -39.1987 11 -38.4048 12 -38.4048 13 -38.3880 14 -38.3880 15 -38.3880 16 -38.3880 17 -94.6815 18 -94.6815 19 -94.6815 20 -94.6815 21 -94.5126 22 -94.5126 23 -94.5126 24 -94.5126 25 -93.6650 26 -93.6650 27 -93.4136 28 -93.4136 29 -92.9136 30 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0.001284 24.59626 5.96603 6.09768 -0.006423 0.038863 0.001284 13.33929 5.96603 2.98985 0.006423 0.038863 -0.001284 22.06125 3.11072 2.55723 0.048965 0.000525 0.045851 15.87431 3.11072 6.53031 -0.048965 0.000525 -0.045851 6.17843 4.80564 6.58517 -0.048965 -0.000525 -0.045851 12.36537 4.80564 2.61209 0.048965 -0.000525 0.045851 12.94958 0.00000 7.60136 -0.038370 0.000000 0.054778 5.59422 0.00000 1.59590 0.038370 0.000000 -0.054778 11.93877 0.00000 8.85423 0.015342 0.000000 0.002301 6.60503 0.00000 0.34303 -0.015342 -0.000000 -0.002301 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9387140513 eV energy without entropy= -689.9387140513 energy(sigma->0) = -689.93871405 d Force = 0.1422185E-01[ 0.113E-01, 0.171E-01] d Energy = 0.1447019E-01-0.248E-03 d Force =-0.2433848E+01[-0.242E+01,-0.245E+01] d Ewald =-0.1883049E+01-0.551E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014470 1 .order -0.014412 -0.017382 -0.011443 (g-gl).g = 0.799E-01 g.g = 0.880E-01 gl.gl = 0.530E-01 g(Force) = 0.878E-01 g(Stress)= 0.196E-03 ortho = 0.220E-02 gamma = 1.50961 trial = 0.19044 opt step = 0.50789 (harmonic = 0.55733) maximal distance =0.03353228 next E = -689.948519 (d E = -0.02427) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1416768E-01 (-0.9529589E+00) number of electron 560.0000000 magnetization augmentation part 35.0934789 magnetization free energy = -0.676781394644E+03 energy without entropy= -0.676781394644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1780908E-01 (-0.2049988E-01) number of electron 560.0000000 magnetization augmentation part 35.0912229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0062 1.0062 free energy = -0.676799203725E+03 energy without entropy= -0.676799203725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.1246796E-02 (-0.3550965E-03) number of electron 560.0000000 magnetization augmentation part 35.0929015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4981 1.0528 1.9433 free energy = -0.676797956928E+03 energy without entropy= -0.676797956928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.9638935E-04 (-0.2883691E-03) number of electron 560.0000000 magnetization augmentation part 35.0937317 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3984 2.1888 1.0032 1.0032 free energy = -0.676797860539E+03 energy without entropy= -0.676797860539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.2026007E-04 (-0.4139089E-04) number of electron 560.0000000 magnetization augmentation part 35.0931377 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3662 2.3728 1.1207 1.1207 0.8507 free energy = -0.676797880799E+03 energy without entropy= -0.676797880799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) 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-0.009042 -0.002977 -0.019118 6.17886 4.80159 6.58380 -0.009042 0.002977 -0.019118 12.37058 4.80159 2.60721 0.009042 0.002977 0.019118 12.95469 0.00000 7.60599 0.037922 0.000000 0.043919 5.59475 0.00000 1.58503 -0.037922 0.000000 -0.043919 11.93714 0.00000 8.85385 0.032292 0.000000 -0.006992 6.61230 0.00000 0.33717 -0.032292 0.000000 0.006992 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9495998071 eV energy without entropy= -689.9495998071 energy(sigma->0) = -689.94959981 d Force = 0.1070597E-01[ 0.255E-02, 0.189E-01] d Energy = 0.1088576E-01-0.180E-03 d Force =-0.3985200E+01[-0.394E+01,-0.403E+01] d Ewald =-0.3064668E+01-0.921E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.2419648E-02 (-0.1349961E+00) number of electron 559.9999999 magnetization augmentation part 35.0911868 magnetization free energy = -0.676800300448E+03 energy without entropy= -0.676800300448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.2446791E-02 (-0.2926520E-02) number of electron 559.9999999 magnetization augmentation part 35.0943427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0094 1.0094 free energy = -0.676802747239E+03 energy without entropy= -0.676802747239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.2039121E-03 (-0.6487606E-04) number of electron 559.9999999 magnetization augmentation part 35.0966609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5459 1.0240 2.0679 free energy = -0.676802543327E+03 energy without entropy= -0.676802543327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) : 0.1388178E-04 (-0.4341920E-04) number of electron 559.9999999 magnetization augmentation part 35.0966422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4339 2.3435 0.9792 0.9792 free energy = -0.676802529445E+03 energy without entropy= -0.676802529445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.1551365E-05 (-0.6621845E-05) number of electron 559.9999999 magnetization augmentation part 35.0966422 magnetization free energy = -0.676802530996E+03 energy without entropy= -0.676802530996E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9431 2 -34.9431 3 -34.7601 4 -34.7601 5 -34.4256 6 -34.4256 7 -34.4256 8 -34.4256 9 -38.4016 10 -39.1889 11 -38.4087 12 -38.4087 13 -38.3906 14 -38.3906 15 -38.3906 16 -38.3906 17 -94.6829 18 -94.6829 19 -94.6829 20 -94.6829 21 -94.5038 22 -94.5038 23 -94.5038 24 -94.5038 25 -93.6576 26 -93.6576 27 -93.4130 28 -93.4130 29 -92.9178 30 -92.9178 31 -92.9178 32 -92.9178 33 -74.0921 34 -74.0921 35 -74.0921 36 -74.0921 37 -74.1813 38 -74.1813 39 -74.1813 40 -74.1813 41 -74.2278 42 -74.2278 43 -74.2278 44 -74.2278 45 -74.4264 46 -74.4264 47 -74.4264 48 -74.4264 49 -74.2883 50 -74.2883 51 -74.2883 52 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6.17953 4.79997 6.58279 -0.004051 0.003871 -0.014129 12.37296 4.79997 2.60638 0.004051 0.003871 0.014129 12.95777 0.00000 7.60820 0.016370 -0.000000 0.041686 5.59471 0.00000 1.58097 -0.016370 -0.000000 -0.041686 11.93790 0.00000 8.85349 0.026048 -0.000000 0.013236 6.61459 0.00000 0.33568 -0.026048 -0.000000 -0.013236 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9594011219 eV energy without entropy= -689.9594011219 energy(sigma->0) = -689.95940112 d Force = 0.9607240E-02[ 0.813E-02, 0.111E-01] d Energy = 0.9801315E-02-0.194E-03 d Force =-0.3591142E+01[-0.359E+01,-0.360E+01] d Ewald =-0.2006732E+01-0.158E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009801 1 .order -0.009792 -0.011329 -0.008254 (g-gl).g = 0.380E-01 g.g = 0.413E-01 gl.gl = 0.880E-01 g(Force) = 0.402E-01 g(Stress)= 0.115E-02 ortho = 0.764E-02 gamma = 0.43196 trial = 0.25393 opt step = 0.93563 (harmonic = 0.93563) maximal distance =0.02935092 next E = -689.970471 (d E = -0.02087) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1872750E-01 (-0.9703705E+00) number of electron 559.9999994 magnetization augmentation part 35.0913760 magnetization free energy = -0.676783801941E+03 energy without entropy= -0.676783801941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.1748093E-01 (-0.2104058E-01) number of electron 559.9999994 magnetization augmentation part 35.1001910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0126 1.0126 free energy = -0.676801282869E+03 energy without entropy= -0.676801282869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.1519866E-02 (-0.4675228E-03) number of electron 559.9999994 magnetization augmentation part 35.1056241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5483 1.0250 2.0716 free energy = -0.676799763003E+03 energy without entropy= -0.676799763003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) : 0.1165894E-03 (-0.3152038E-03) number of electron 559.9999994 magnetization augmentation part 35.1053017 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4312 2.3351 0.9793 0.9793 free energy = -0.676799646414E+03 energy without entropy= -0.676799646414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.2051034E-05 (-0.4912365E-04) number of electron 559.9999994 magnetization augmentation part 35.1035998 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3616 2.4000 1.1110 1.1110 0.8244 free energy = -0.676799648465E+03 energy without entropy= -0.676799648465E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.2214729E-06 (-0.1245139E-04) number of electron 559.9999994 magnetization augmentation part 35.1034415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3026 2.4142 1.1276 1.1276 0.9218 0.9218 free energy = -0.676799648686E+03 energy without entropy= -0.676799648686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5760 total energy-change (2. order) : 0.4055131E-05 (-0.1077742E-05) number of electron 559.9999994 magnetization augmentation part 35.1034415 magnetization free energy = -0.676799644631E+03 energy without entropy= -0.676799644631E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9434 2 -34.9434 3 -34.7717 4 -34.7717 5 -34.4292 6 -34.4292 7 -34.4292 8 -34.4292 9 -38.3745 10 -39.1753 11 -38.4084 12 -38.4084 13 -38.3866 14 -38.3866 15 -38.3866 16 -38.3866 17 -94.6725 18 -94.6725 19 -94.6725 20 -94.6725 21 -94.4960 22 -94.4960 23 -94.4960 24 -94.4960 25 -93.6563 26 -93.6563 27 -93.4244 28 -93.4244 29 -92.9138 30 -92.9138 31 -92.9138 32 -92.9138 33 -74.0744 34 -74.0744 35 -74.0744 36 -74.0744 37 -74.1770 38 -74.1770 39 -74.1770 40 -74.1770 41 -74.2290 42 -74.2290 43 -74.2290 44 -74.2290 45 -74.3986 46 -74.3986 47 -74.3986 48 -74.3986 49 -74.2853 50 -74.2853 51 -74.2853 52 -74.2853 53 -74.1897 54 -74.1897 55 -74.1897 56 -74.1897 57 -74.3353 58 -74.3353 59 -74.3353 60 -74.3353 61 -73.8876 62 -73.8876 63 -73.8876 64 -73.8876 65 -75.2205 66 -75.2205 67 -74.3183 68 -74.3183 69 -74.8008 70 -74.8008 71 -74.8008 72 -74.8008 73 -74.2403 74 -74.2403 75 -74.2403 76 -74.2403 77 -74.7168 78 -74.7167 79 -74.7168 80 -74.7167 81 -74.5806 82 -74.5806 83 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0.000 0.001 0.003 0.000 0.002 -0.006 0.000 -0.002 0.005 0.000 0.002 -0.000 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3123234 Edisp (eV): -13.17066 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1209.83873 1209.83873 1209.83873 Ewald -5679.52874 -8278.97418 -7790.74988 0.00000 -0.00000 391.97602 Hartree 5559.99871 3842.25873 4113.84886 -0.00000 -0.00010 343.39775 E(xc) -2512.69018 -2517.53754 -2515.27645 0.00024 0.00001 0.91883 Local -8220.67363 -4084.19639 -4733.54591 0.00188 0.00013 -748.66165 n-local -692.58030 -701.76836 -699.27685 0.01457 -0.00730 -2.79774 augment 156.45368 167.34179 159.26307 -0.00050 -0.00012 2.26676 Kinetic 10192.49084 10377.86452 10269.98645 0.04894 -0.00358 13.28263 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.27942 -14.33319 -13.68756 -0.00000 0.00000 0.50512 ------------------------------------------------------------------------------------- Total 0.02969 0.49411 0.40047 0.00000 0.00000 0.88773 in kB 0.03333 0.55468 0.44956 0.00000 0.00000 0.99654 external pressure = 0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1427.24 direct lattice vectors reciprocal lattice vectors 19.414015718 0.000000000 -0.118856164 0.051538121 -0.063236881 0.004727419 9.707007859 7.906778337 -0.059428082 0.000000000 0.126473762 0.000000000 -0.853340100 0.000000000 9.303078328 0.000658451 0.000000000 0.107551699 length of vectors 19.414379544 12.519851315 9.342133359 0.081715540 0.126473762 0.107553715 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.00000 0.33168 -0.008937 -0.000000 -0.066295 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9703034395 eV energy without entropy= -689.9703034395 energy(sigma->0) = -689.97030344 d Force = 0.1105036E-01[ 0.269E-03, 0.218E-01] d Energy = 0.1090232E-01 0.148E-03 d Force =-0.9583336E+01[-0.954E+01,-0.963E+01] d Ewald =-0.5328415E+01-0.425E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1348360E-02 (-0.9722683E-01) number of electron 559.9999992 magnetization augmentation part 35.0997175 magnetization free energy = -0.676800997046E+03 energy without entropy= -0.676800997046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.1764322E-02 (-0.2129410E-02) number of electron 559.9999992 magnetization augmentation part 35.1023264 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9790 0.9790 free energy = -0.676802761368E+03 energy without entropy= -0.676802761368E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.1269514E-03 (-0.5153647E-04) number of electron 559.9999992 magnetization augmentation part 35.1030208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3594 1.1100 1.6088 free energy = -0.676802634417E+03 energy without entropy= -0.676802634417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) : 0.7451265E-05 (-0.2433798E-04) number of electron 559.9999992 magnetization augmentation part 35.1025265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4144 2.2129 1.0151 1.0151 free energy = -0.676802626965E+03 energy without entropy= -0.676802626965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.4904119E-05 (-0.3729258E-05) number of electron 559.9999992 magnetization augmentation part 35.1025265 magnetization free energy = -0.676802631870E+03 energy without entropy= -0.676802631870E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9446 2 -34.9446 3 -34.7715 4 -34.7715 5 -34.4284 6 -34.4284 7 -34.4284 8 -34.4284 9 -38.3762 10 -39.1684 11 -38.4070 12 -38.4070 13 -38.3870 14 -38.3870 15 -38.3870 16 -38.3870 17 -94.6763 18 -94.6763 19 -94.6763 20 -94.6763 21 -94.4942 22 -94.4942 23 -94.4942 24 -94.4942 25 -93.6502 26 -93.6502 27 -93.4212 28 -93.4212 29 -92.9131 30 -92.9131 31 -92.9131 32 -92.9131 33 -74.0761 34 -74.0761 35 -74.0761 36 -74.0761 37 -74.1824 38 -74.1824 39 -74.1824 40 -74.1824 41 -74.2291 42 -74.2291 43 -74.2291 44 -74.2291 45 -74.4041 46 -74.4041 47 -74.4041 48 -74.4041 49 -74.2806 50 -74.2806 51 -74.2806 52 -74.2806 53 -74.1929 54 -74.1929 55 -74.1929 56 -74.1929 57 -74.3384 58 -74.3384 59 -74.3384 60 -74.3384 61 -73.8788 62 -73.8788 63 -73.8788 64 -73.8788 65 -75.2259 66 -75.2259 67 -74.3084 68 -74.3084 69 -74.7994 70 -74.7994 71 -74.7994 72 -74.7994 73 -74.2375 74 -74.2375 75 -74.2375 76 -74.2375 77 -74.7190 78 -74.7190 79 -74.7190 80 -74.7190 81 -74.5806 82 -74.5806 83 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0.00000 0.00000 0.00000 0.00000 vdW -13.28522 -14.35458 -13.68564 -0.00000 0.00000 0.50794 ------------------------------------------------------------------------------------- Total -0.28684 0.63081 0.51321 0.00000 0.00000 0.84639 in kB -0.32202 0.70818 0.57616 0.00000 0.00000 0.95021 external pressure = 0.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1427.13 direct lattice vectors reciprocal lattice vectors 19.417107945 0.000000000 -0.118665928 0.051529866 -0.063246619 0.004727339 9.708553973 7.905560973 -0.059332964 0.000000000 0.126493237 0.000000000 -0.853389707 0.000000000 9.302286204 0.000657348 0.000000000 0.107560760 length of vectors 19.417470550 12.520280945 9.341349079 0.081717866 0.126493237 0.107562769 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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5.23410 4.39732 0.015444 0.037920 0.041438 7.40326 2.67146 4.45666 0.015444 -0.037920 0.041438 11.16046 2.67146 4.72696 -0.015444 -0.037920 -0.041438 16.64191 2.67830 9.05314 0.099918 0.060261 -0.007217 21.33891 2.67830 0.01181 -0.099918 0.060261 0.007217 11.63036 5.22727 0.07114 -0.099918 -0.060261 0.007217 6.93336 5.22727 9.11248 0.099918 -0.060261 -0.007217 3.84915 0.00000 2.38108 -0.013487 0.000000 -0.016828 14.71457 0.00000 6.80254 0.013487 -0.000000 0.016828 2.07651 0.00000 5.33668 -0.012309 -0.000000 -0.007510 16.48720 0.00000 3.84694 0.012309 0.000000 0.007510 22.85851 6.13053 1.19801 0.037758 -0.005771 -0.002805 15.12231 6.13053 7.86695 -0.037758 -0.005771 0.002805 5.41376 1.77503 7.92628 -0.037758 0.005771 0.002805 13.14996 1.77503 1.25734 0.037758 0.005771 -0.002805 19.99426 3.78038 8.46085 0.024996 0.007559 -0.005369 17.98657 3.78038 0.60410 -0.024996 0.007559 0.005369 8.27801 4.12518 0.66344 -0.024996 -0.007559 0.005369 10.28571 4.12518 8.52018 0.024996 -0.007559 -0.005369 20.47427 4.11001 3.81193 -0.015386 -0.064286 -0.062374 17.50656 4.11001 5.25303 0.015386 -0.064286 0.062374 7.79800 3.79555 5.31236 0.015386 0.064286 0.062374 10.76572 3.79555 3.87126 -0.015386 0.064286 -0.062374 20.30514 5.07034 6.01673 -0.031660 -0.015017 0.122371 17.67568 5.07034 3.04823 0.031660 -0.015017 -0.122371 7.96713 2.83522 3.10756 0.031660 0.015017 -0.122371 10.59659 2.83522 6.07606 -0.031660 0.015017 0.122371 20.40562 6.52274 4.06070 -0.011627 0.077852 0.019973 17.57521 6.52274 5.00425 0.011627 0.077852 -0.019973 7.86666 1.38283 5.06358 0.011627 -0.077852 -0.019973 10.69706 1.38283 4.12004 -0.011627 -0.077852 0.019973 19.96629 1.36706 8.80428 -0.021194 -0.033323 -0.056627 18.01454 1.36706 0.26067 0.021194 -0.033323 0.056627 8.30598 6.53850 0.32001 0.021194 0.033323 0.056627 10.25774 6.53850 8.86361 -0.021194 0.033323 -0.056627 20.82031 2.88928 1.39737 -0.002981 -0.002531 -0.012219 17.16052 2.88928 7.66758 0.002981 -0.002531 0.012219 7.45197 5.01628 7.72692 0.002981 0.002531 0.012219 11.11175 5.01628 1.45670 -0.002981 0.002531 -0.012219 22.35108 5.34517 4.76041 0.116127 -0.027061 0.038786 15.62974 5.34517 4.30455 -0.116127 -0.027061 -0.038786 5.92119 2.56039 4.36388 -0.116127 0.027061 -0.038786 12.64253 2.56039 4.81974 0.116127 0.027061 0.038786 3.38790 2.63310 0.11380 0.015683 -0.006861 0.021327 15.17582 2.63310 9.06982 -0.015683 -0.006861 -0.021327 24.88437 5.27246 9.01049 -0.015683 0.006861 -0.021327 13.09645 5.27246 0.05446 0.015683 0.006861 0.021327 0.80402 0.00000 2.14534 -0.001107 0.000000 0.088584 17.75970 0.00000 7.03828 0.001107 0.000000 -0.088584 9.82799 0.00000 6.55412 0.075892 -0.000000 0.083129 8.73573 0.00000 2.62950 -0.075892 0.000000 -0.083129 3.43216 2.77613 6.01843 -0.062842 -0.111107 -0.079870 15.13155 2.77613 3.16519 0.062842 -0.111107 0.079870 24.84011 5.12943 3.10586 0.062842 0.111107 0.079870 13.14072 5.12943 5.95909 -0.062842 0.111107 -0.079870 19.90034 5.75779 1.47522 -0.016628 -0.037263 -0.085184 18.08049 5.75779 7.58973 0.016628 -0.037263 0.085184 8.37193 2.14777 7.64906 0.016628 0.037263 0.085184 10.19178 2.14777 1.53456 -0.016628 0.037263 -0.085184 19.32276 2.14184 6.06663 -0.047913 0.055643 -0.060241 18.65806 2.14184 2.99832 0.047913 0.055643 0.060241 8.94951 5.76372 3.05766 0.047913 -0.055643 0.060241 9.61421 5.76372 6.12597 -0.047913 -0.055643 -0.060241 3.52441 2.92391 3.13757 0.035125 0.003867 0.035395 15.03931 2.92391 6.04605 -0.035125 0.003867 -0.035395 24.74786 4.98165 5.98671 -0.035125 -0.003867 -0.035395 13.23297 4.98165 3.07824 0.035125 -0.003867 0.035395 12.00776 0.00000 7.87484 0.040828 0.000000 -0.035972 6.55596 0.00000 1.30879 -0.040828 0.000000 0.035972 1.77412 0.00000 1.92371 -0.114518 -0.000000 0.053192 16.78960 0.00000 7.25991 0.114518 0.000000 -0.053192 0.84269 0.00000 3.13220 -0.070886 -0.000000 -0.184768 17.72103 0.00000 6.05142 0.070886 0.000000 0.184768 10.76655 0.00000 6.91533 -0.212336 0.000000 0.047394 7.79717 0.00000 2.26829 0.212336 0.000000 -0.047394 9.28782 0.00000 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17.88652 1.78314 3.47908 -0.000660 0.031946 0.038714 8.17796 6.12242 3.53841 -0.000660 -0.031946 0.038714 10.38576 6.12242 5.64521 0.000660 -0.031946 -0.038714 19.05068 1.44919 6.69972 -0.033920 -0.039300 0.060956 18.93015 1.44919 2.36523 0.033920 -0.039300 -0.060956 9.22159 6.45637 2.42456 0.033920 0.039300 -0.060956 9.34213 6.45637 6.75906 -0.033920 0.039300 0.060956 3.64706 1.94772 3.04058 -0.018430 0.032208 -0.018954 14.91666 1.94772 6.14304 0.018430 0.032208 0.018954 24.62521 5.95784 6.08371 0.018430 -0.032208 0.018954 13.35562 5.95784 2.98125 -0.018430 -0.032208 -0.018954 22.09004 3.11116 2.54467 0.007916 -0.008753 0.008507 15.89079 3.11116 6.52028 -0.007916 -0.008753 -0.008507 6.18223 4.79440 6.57962 -0.007916 0.008753 -0.008507 12.38148 4.79440 2.60400 0.007916 0.008753 0.008507 12.96878 0.00000 7.61699 -0.037856 0.000000 0.026202 5.59494 0.00000 1.56663 0.037856 0.000000 -0.026202 11.94104 0.00000 8.85335 0.006818 0.000000 0.044201 6.62268 0.00000 0.33027 -0.006818 0.000000 -0.044201 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9777114234 eV energy without entropy= -689.9777114234 energy(sigma->0) = -689.97771142 d Force = 0.7531893E-02[ 0.676E-02, 0.830E-02] d Energy = 0.7407984E-02 0.124E-03 d Force = 0.2709051E+00[ 0.278E+00, 0.264E+00] d Ewald = 0.1304475E+01-0.103E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007408 1 .order -0.007402 -0.008215 -0.006590 (g-gl).g = 0.687E-01 g.g = 0.635E-01 gl.gl = 0.413E-01 g(Force) = 0.627E-01 g(Stress)= 0.735E-03 ortho =-0.452E-03 gamma = 1.66381 trial = 0.13099 opt step = 0.52397 (harmonic = 0.66205) maximal distance =0.02862461 next E = -689.991064 (d E = -0.02076) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1556509E-01 (-0.8725811E+00) number of electron 559.9999997 magnetization augmentation part 35.0925540 magnetization free energy = -0.676787061871E+03 energy without entropy= -0.676787061871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.1584275E-01 (-0.1911361E-01) number of electron 559.9999997 magnetization augmentation part 35.1009922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9807 0.9807 free energy = -0.676802904616E+03 energy without entropy= -0.676802904616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.1137995E-02 (-0.4517272E-03) number of electron 559.9999997 magnetization augmentation part 35.1024592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3685 1.1000 1.6371 free energy = -0.676801766621E+03 energy without entropy= -0.676801766621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) : 0.5509816E-04 (-0.2181086E-03) number of electron 559.9999997 magnetization augmentation part 35.1007645 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4255 2.2304 1.0231 1.0231 free energy = -0.676801711523E+03 energy without entropy= -0.676801711523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) :-0.3803142E-04 (-0.3471785E-04) number of electron 559.9999997 magnetization augmentation part 35.1009362 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3615 2.4124 1.0949 1.0949 0.8438 free energy = -0.676801749554E+03 energy without entropy= -0.676801749554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.7354509E-05 (-0.7063733E-05) number of electron 559.9999997 magnetization augmentation part 35.1009362 magnetization free energy = -0.676801756909E+03 energy without entropy= -0.676801756909E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9485 2 -34.9485 3 -34.7671 4 -34.7671 5 -34.4249 6 -34.4249 7 -34.4249 8 -34.4249 9 -38.3910 10 -39.1450 11 -38.4010 12 -38.4010 13 -38.3900 14 -38.3900 15 -38.3900 16 -38.3900 17 -94.6896 18 -94.6896 19 -94.6896 20 -94.6896 21 -94.4876 22 -94.4875 23 -94.4876 24 -94.4875 25 -93.6296 26 -93.6296 27 -93.4089 28 -93.4089 29 -92.9107 30 -92.9107 31 -92.9107 32 -92.9107 33 -74.0806 34 -74.0806 35 -74.0806 36 -74.0806 37 -74.1997 38 -74.1998 39 -74.1997 40 -74.1998 41 -74.2316 42 -74.2316 43 -74.2316 44 -74.2316 45 -74.4235 46 -74.4235 47 -74.4235 48 -74.4235 49 -74.2650 50 -74.2650 51 -74.2650 52 -74.2650 53 -74.2015 54 -74.2015 55 -74.2015 56 -74.2015 57 -74.3510 58 -74.3510 59 -74.3510 60 -74.3510 61 -73.8530 62 -73.8530 63 -73.8530 64 -73.8530 65 -75.2396 66 -75.2396 67 -74.2850 68 -74.2850 69 -74.7924 70 -74.7925 71 -74.7924 72 -74.7925 73 -74.2325 74 -74.2325 75 -74.2325 76 -74.2325 77 -74.7245 78 -74.7245 79 -74.7245 80 -74.7245 81 -74.5797 82 -74.5797 83 -74.5797 84 -74.5797 85 -74.6581 86 -74.6581 87 -38.5273 88 -38.5273 89 -38.8692 90 -38.8692 91 -37.3807 92 -37.3807 93 -38.3209 94 -38.3209 95 -37.8667 96 -37.8666 97 -37.8667 98 -37.8666 99 -38.4178 100 -38.4179 101 -38.4178 102 -38.4179 103 -37.6316 104 -37.6316 105 -37.6316 106 -37.6316 107 -37.8322 108 -37.8321 109 -37.8322 110 -37.8321 111 -38.3876 112 -38.3875 113 -38.3876 114 -38.3875 115 -38.3955 116 -38.3956 117 -38.3955 118 -38.3956 119 -38.1515 120 -38.1516 121 -38.1515 122 -38.1516 123 -37.7434 124 -37.7435 125 -37.7434 126 -37.7435 127 -38.1137 128 -38.1137 129 -38.2563 130 -38.2563 E-fermi : 0.1040 XC(G=0): -8.8745 alpha+bet : -8.2572 Fermi energy: 0.1039506453 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6851 2.00000 2 -27.6851 2.00000 3 -27.5133 2.00000 4 -27.5133 2.00000 5 -27.1738 2.00000 6 -27.1736 2.00000 7 -27.1665 2.00000 8 -27.1663 2.00000 9 -23.2744 2.00000 10 -23.2630 2.00000 11 -23.2015 2.00000 12 -23.1983 2.00000 13 -22.9966 2.00000 14 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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 -14.741 0.222 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.222 -2.207 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.642 -0.000 -0.000 -16.400 -0.000 -0.000 -0.001 -0.001 -0.000 -16.648 0.002 -0.000 -16.405 0.002 -0.002 -0.003 -0.000 0.002 -16.649 -0.000 0.002 -16.406 0.000 0.000 -16.400 -0.000 -0.000 -16.153 -0.000 -0.000 -0.001 -0.001 -0.000 -16.405 0.002 -0.000 -16.159 0.002 -0.002 -0.003 -0.000 0.002 -16.406 -0.000 0.002 -16.159 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.002 -0.000 -0.001 0.002 0.002 0.000 0.000 -0.003 -0.001 0.000 -0.003 -0.001 -0.003 -0.001 0.000 0.000 -0.003 0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.005 0.000 -0.016 -0.051 0.000 0.017 0.052 0.000 0.000 0.001 -0.001 0.002 -0.005 0.247 0.000 0.090 0.096 0.000 -0.079 -0.066 0.000 0.000 -0.000 -0.001 -0.006 0.000 0.000 3.827 0.000 0.000 -1.766 0.000 0.000 0.051 0.001 0.000 0.000 0.000 -0.016 0.090 0.000 3.376 0.018 0.000 -1.390 0.000 0.000 0.000 0.044 -0.007 -0.002 -0.051 0.096 0.000 0.018 3.258 0.000 0.000 -1.279 0.000 0.000 -0.031 -0.013 0.005 0.000 0.000 -1.766 0.000 0.000 1.718 0.000 0.000 -0.040 -0.001 0.000 0.000 0.000 0.017 -0.079 0.000 -1.390 0.000 0.000 1.414 -0.018 0.000 0.000 -0.037 0.010 0.002 0.052 -0.066 0.000 0.000 -1.279 0.000 -0.018 1.311 0.000 0.000 0.024 0.012 -0.000 0.000 0.000 0.051 0.000 0.000 -0.040 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 0.009 0.000 0.000 0.000 0.001 -0.000 0.000 0.044 -0.031 0.000 -0.037 0.024 0.000 0.000 0.007 0.001 -0.001 -0.001 -0.001 0.000 -0.007 -0.013 0.000 0.010 0.012 0.000 0.000 0.001 0.003 0.000 0.002 -0.006 0.000 -0.002 0.005 0.000 0.002 -0.000 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3124088 Edisp (eV): -13.18821 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1210.22128 1210.22128 1210.22128 Ewald -5698.87681 -8288.25122 -7767.42774 -0.00000 0.00000 391.96086 Hartree 5550.54112 3839.06577 4122.14625 -0.00000 -0.00011 339.20135 E(xc) -2512.69404 -2517.53597 -2515.17554 0.00025 0.00001 0.94350 Local -8193.43874 -4073.32506 -4762.77667 0.00189 0.00014 -743.30128 n-local -693.05126 -701.68948 -698.76533 0.01468 -0.00721 -2.67406 augment 156.40799 167.45326 159.12059 -0.00066 0.00021 2.21178 Kinetic 10192.87135 10379.59747 10267.21761 0.04902 -0.00362 11.87363 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.30419 -14.42030 -13.67988 -0.00000 0.00000 0.51603 ------------------------------------------------------------------------------------- Total -1.32330 1.11574 0.88057 0.00000 0.00000 0.73181 in kB -1.48596 1.25289 0.98881 0.00000 0.00000 0.82177 external pressure = 0.25 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1426.79 direct lattice vectors reciprocal lattice vectors 19.426384626 0.000000000 -0.118095217 0.051505119 -0.063275850 0.004727100 9.713192313 7.901908882 -0.059047609 0.000000000 0.126551700 0.000000000 -0.853538530 0.000000000 9.299909832 0.000654039 0.000000000 0.107587951 length of vectors 19.426743580 12.521571607 9.338996247 0.081724879 0.126551700 0.107589939 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.000928 -0.000000 0.022492 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9899698030 eV energy without entropy= -689.9899698030 energy(sigma->0) = -689.98996980 d Force = 0.1308471E-01[ 0.589E-02, 0.203E-01] d Energy = 0.1225838E-01 0.826E-03 d Force = 0.8992775E+00[ 0.965E+00, 0.834E+00] d Ewald = 0.3997784E+01-0.310E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.4559100E-02 (-0.7857306E-01) number of electron 560.0000000 magnetization augmentation part 35.0975268 magnetization free energy = -0.676797190455E+03 energy without entropy= -0.676797190455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.1448522E-02 (-0.1728377E-02) number of electron 560.0000000 magnetization augmentation part 35.0998796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9984 0.9984 free energy = -0.676798638977E+03 energy without entropy= -0.676798638977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.9596075E-04 (-0.4070190E-04) number of electron 560.0000000 magnetization augmentation part 35.1005544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3737 1.0881 1.6592 free energy = -0.676798543016E+03 energy without entropy= -0.676798543016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) : 0.2296518E-05 (-0.1862787E-04) number of electron 560.0000000 magnetization augmentation part 35.1000940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4355 2.2556 1.0254 1.0254 free energy = -0.676798540720E+03 energy without entropy= -0.676798540720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) :-0.4100410E-05 (-0.3074831E-05) number of electron 560.0000000 magnetization augmentation part 35.1000940 magnetization free energy = -0.676798544820E+03 energy without entropy= -0.676798544820E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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occupancy for first ion, spin component: 1 2.001 -0.005 0.000 -0.016 -0.051 0.000 0.016 0.052 0.000 0.000 0.001 -0.001 0.002 -0.005 0.247 0.000 0.090 0.095 0.000 -0.079 -0.065 0.000 0.000 -0.000 -0.001 -0.006 0.000 0.000 3.828 0.000 0.000 -1.767 0.000 0.000 0.051 0.001 0.000 0.000 0.000 -0.016 0.090 0.000 3.377 0.019 0.000 -1.391 -0.000 0.000 0.000 0.044 -0.007 -0.002 -0.051 0.095 0.000 0.019 3.255 0.000 -0.000 -1.277 0.000 0.000 -0.031 -0.013 0.005 0.000 0.000 -1.767 0.000 0.000 1.719 0.000 0.000 -0.040 -0.001 0.000 0.000 0.000 0.016 -0.079 0.000 -1.391 -0.000 0.000 1.415 -0.018 0.000 0.000 -0.037 0.010 0.002 0.052 -0.065 0.000 -0.000 -1.277 0.000 -0.018 1.309 -0.000 0.000 0.024 0.012 -0.000 0.000 0.000 0.051 0.000 0.000 -0.040 0.000 -0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.001 0.000 0.000 -0.001 0.000 0.000 -0.001 0.009 0.000 0.000 0.000 0.001 -0.000 0.000 0.044 -0.031 0.000 -0.037 0.024 0.000 0.000 0.007 0.001 -0.001 -0.001 -0.001 0.000 -0.007 -0.013 0.000 0.010 0.012 0.000 0.000 0.001 0.003 0.000 0.002 -0.006 0.000 -0.002 0.005 0.000 0.002 -0.000 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3124358 Edisp (eV): -13.19211 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1210.30751 1210.30751 1210.30751 Ewald -5703.23466 -8290.30395 -7762.24080 -0.00000 0.00000 391.98150 Hartree 5548.37488 3838.37960 4124.01925 -0.00000 -0.00011 338.25390 E(xc) -2512.69451 -2517.53330 -2515.15140 0.00024 0.00001 0.94861 Local -8187.26693 -4070.95301 -4769.33017 0.00189 0.00014 -742.10494 n-local -693.14033 -701.65765 -698.63622 0.01468 -0.00713 -2.64504 augment 156.39416 167.47358 159.08502 -0.00069 0.00029 2.19864 Kinetic 10192.93332 10379.95801 10266.58343 0.04902 -0.00363 11.55171 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.31032 -14.44040 -13.67815 -0.00000 0.00000 0.51834 ------------------------------------------------------------------------------------- Total -1.63690 1.23039 0.95846 0.00000 0.00000 0.70272 in kB -1.83824 1.38173 1.07635 0.00000 0.00000 0.78916 external pressure = 0.21 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1426.69 direct lattice vectors reciprocal lattice vectors 19.429167205 0.000000000 -0.117924031 0.051497700 -0.063284623 0.004727029 9.714583602 7.900813422 -0.058962015 0.000000000 0.126569246 0.000000000 -0.853583170 0.000000000 9.299197029 0.000653047 0.000000000 0.107596110 length of vectors 19.429525068 12.521959265 9.338290508 0.081726993 0.126569246 0.107598092 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9906541749 eV energy without entropy= -689.9906541749 energy(sigma->0) = -689.99065417 d Force = 0.1113903E-02[ 0.461E-03, 0.177E-02] d Energy = 0.6843720E-03 0.430E-03 d Force = 0.2956456E+00[ 0.301E+00, 0.290E+00] d Ewald = 0.1223896E+01-0.928E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.2000876E-02 (-0.1409545E+00) number of electron 560.0000008 magnetization augmentation part 35.0962434 magnetization free energy = -0.676800541596E+03 energy without entropy= -0.676800541596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.2758680E-02 (-0.3299075E-02) number of electron 560.0000008 magnetization augmentation part 35.0986153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0144 1.0144 free energy = -0.676803300276E+03 energy without entropy= -0.676803300276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.2282792E-03 (-0.8355305E-04) number of electron 560.0000008 magnetization augmentation part 35.0973698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5239 1.0393 2.0085 free energy = -0.676803071997E+03 energy without entropy= -0.676803071997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.9367213E-06 (-0.4696636E-04) number of electron 560.0000008 magnetization augmentation part 35.0961619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4572 2.3348 1.0185 1.0185 free energy = -0.676803072934E+03 energy without entropy= -0.676803072934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.4929869E-05 (-0.8001646E-05) number of electron 560.0000008 magnetization augmentation part 35.0961619 magnetization free energy = -0.676803077863E+03 energy without entropy= -0.676803077863E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.000 0.000 0.001 0.003 0.000 0.002 -0.006 0.000 -0.002 0.005 0.000 0.002 -0.000 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3124380 Edisp (eV): -13.19583 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1210.34458 1210.34458 1210.34458 Ewald -5703.56302 -8295.74843 -7759.89659 0.00000 -0.00000 391.81188 Hartree 5545.48761 3836.94091 4125.23480 0.00001 -0.00011 336.96244 E(xc) -2512.65299 -2517.48015 -2515.07642 0.00025 0.00001 0.95298 Local -8183.65508 -4064.74138 -4772.37799 0.00188 0.00014 -740.18654 n-local -692.96573 -701.73096 -698.69679 0.01463 -0.00713 -2.66101 augment 156.38935 167.44634 159.00362 -0.00066 0.00035 2.17925 Kinetic 10192.89799 10379.85559 10265.67322 0.04904 -0.00362 11.14414 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.31016 -14.45823 -13.67592 -0.00000 0.00000 0.51749 ------------------------------------------------------------------------------------- Total -1.02745 0.42825 0.53252 0.00000 0.00000 0.72063 in kB -1.15386 0.48094 0.59804 0.00000 0.00000 0.80929 external pressure = -0.02 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1426.65 direct lattice vectors reciprocal lattice vectors 19.429481448 0.000000000 -0.116563472 0.051496515 -0.063287562 0.004723426 9.714740724 7.900446516 -0.058281736 0.000000000 0.126575124 0.000000000 -0.852946191 0.000000000 9.299130002 0.000645503 0.000000000 0.107596149 length of vectors 19.429831095 12.521846479 9.338165559 0.081728314 0.126575124 0.107598085 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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5.22881 4.39791 0.042175 0.019069 -0.011112 7.40658 2.67164 4.45619 0.042175 -0.019069 -0.011112 11.16995 2.67164 4.72638 -0.042175 -0.019069 0.011112 16.65960 2.67829 9.05188 0.007337 -0.019834 0.026239 21.34642 2.67829 0.01412 -0.007337 -0.019834 -0.026239 11.63168 5.22215 0.07241 -0.007337 0.019834 -0.026239 6.94485 5.22215 9.11016 0.007337 0.019834 0.026239 3.85022 0.00000 2.37714 -0.010268 -0.000000 -0.027735 14.72632 0.00000 6.80542 0.010268 -0.000000 0.027735 2.07477 0.00000 5.32113 -0.020102 -0.000000 -0.001887 16.50177 0.00000 3.86144 0.020102 -0.000000 0.001887 22.87663 6.12125 1.20266 0.035765 0.004474 -0.010397 15.12939 6.12125 7.86334 -0.035765 0.004474 0.010397 5.41465 1.77920 7.92163 -0.035765 -0.004474 0.010397 13.16189 1.77920 1.26094 0.035765 -0.004474 -0.010397 20.00334 3.78296 8.46192 0.004904 0.005929 0.008693 18.00267 3.78296 0.60408 -0.004904 0.005929 -0.008693 8.28793 4.11749 0.66236 -0.004904 -0.005929 -0.008693 10.28860 4.11749 8.52021 0.004904 -0.005929 0.008693 20.48168 4.10462 3.81423 0.083835 -0.027299 -0.001310 17.52434 4.10462 5.25177 -0.083835 -0.027299 0.001310 7.80960 3.79583 5.31005 -0.083835 0.027299 0.001310 10.76694 3.79583 3.87252 0.083835 0.027299 -0.001310 20.31503 5.07041 6.01672 0.059614 -0.019026 0.063924 17.69099 5.07041 3.04928 -0.059614 -0.019026 -0.063924 7.97625 2.83004 3.10757 -0.059614 0.019026 -0.063924 10.60029 2.83004 6.07500 0.059614 0.019026 0.063924 20.42216 6.51665 4.05986 -0.006299 0.120961 -0.016143 17.58386 6.51665 5.00615 0.006299 0.120961 0.016143 7.86912 1.38380 5.06443 0.006299 -0.120961 0.016143 10.70742 1.38380 4.11814 -0.006299 -0.120961 -0.016143 19.97764 1.36715 8.79396 -0.014750 0.034213 -0.011218 18.02837 1.36715 0.27204 0.014750 0.034213 0.011218 8.31363 6.53329 0.33032 0.014750 -0.034213 0.011218 10.26290 6.53329 8.85224 -0.014750 -0.034213 -0.011218 20.82964 2.88153 1.40149 -0.031549 0.014292 -0.038842 17.17637 2.88153 7.66451 0.031549 0.014292 0.038842 7.46163 5.01892 7.72279 0.031549 -0.014292 0.038842 11.11490 5.01892 1.45978 -0.031549 -0.014292 -0.038842 22.36891 5.33927 4.76043 -0.036744 -0.049104 0.038427 15.63711 5.33927 4.30557 0.036744 -0.049104 -0.038427 5.92237 2.56118 4.36385 0.036744 0.049104 -0.038427 12.65417 2.56118 4.81872 -0.036744 0.049104 0.038427 3.38406 2.63369 0.11634 -0.013404 -0.001885 0.007238 15.19248 2.63369 9.06622 0.013404 -0.001885 -0.007238 24.90722 5.26676 9.00794 0.013404 0.001885 -0.007238 13.09880 5.26676 0.05806 -0.013404 0.001885 0.007238 0.80029 0.00000 2.13123 -0.065648 -0.000000 -0.054763 17.77625 0.00000 7.05134 0.065648 -0.000000 0.054763 9.84851 0.00000 6.54758 -0.008717 -0.000000 -0.079579 8.72802 0.00000 2.63499 0.008717 -0.000000 0.079579 3.43498 2.76659 6.01195 0.008089 0.025244 -0.035693 15.14155 2.76659 3.17062 -0.008089 0.025244 0.035693 24.85630 5.13386 3.11233 -0.008089 -0.025244 0.035693 13.14972 5.13386 5.95367 0.008089 -0.025244 -0.035693 19.91904 5.75801 1.47988 -0.010357 -0.001117 0.016211 18.08698 5.75801 7.58612 0.010357 -0.001117 -0.016211 8.37224 2.14243 7.64440 0.010357 0.001117 -0.016211 10.20430 2.14243 1.53816 -0.010357 0.001117 0.016211 19.33370 2.14321 6.05923 -0.050163 -0.024037 -0.020373 18.67232 2.14321 3.00677 0.050163 -0.024037 0.020373 8.95758 5.75724 3.06505 0.050163 0.024037 0.020373 9.61896 5.75724 6.11751 -0.050163 0.024037 -0.020373 3.53099 2.92502 3.13296 -0.011365 0.016667 0.021341 15.04555 2.92502 6.04961 0.011365 0.016667 -0.021341 24.76029 4.97543 5.99133 0.011365 -0.016667 -0.021341 13.24573 4.97543 3.07467 -0.011365 -0.016667 0.021341 12.01793 0.00000 7.87898 0.025344 -0.000000 0.066586 6.55861 0.00000 1.30358 -0.025344 -0.000000 -0.066586 1.76632 0.00000 1.90440 -0.003314 -0.000000 0.015119 16.81022 0.00000 7.27817 0.003314 -0.000000 -0.015119 0.84930 0.00000 3.11296 -0.087966 -0.000000 0.034167 17.72724 0.00000 6.06961 0.087966 -0.000000 -0.034167 10.78069 0.00000 6.91688 -0.137615 -0.000000 0.074889 7.79584 0.00000 2.26569 0.137615 -0.000000 -0.074889 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0.032248 -0.027185 17.90553 1.79145 3.50053 0.012774 0.032248 0.027185 8.19079 6.10899 3.55882 0.012774 -0.032248 0.027185 10.38574 6.10899 5.62375 -0.012774 -0.032248 -0.027185 19.07083 1.44428 6.69204 0.003305 0.033869 0.016709 18.93519 1.44428 2.37396 -0.003305 0.033869 -0.016709 9.22044 6.45616 2.43224 -0.003305 -0.033869 -0.016709 9.35609 6.45616 6.75033 0.003305 -0.033869 0.016709 3.64891 1.94813 3.03860 -0.006867 0.014776 -0.023435 14.92762 1.94813 6.14397 0.006867 0.014776 0.023435 24.64236 5.95232 6.08569 0.006867 -0.014776 0.023435 13.36365 5.95232 2.98032 -0.006867 -0.014776 -0.023435 22.10586 3.11135 2.54649 0.033225 -0.006805 0.012987 15.90015 3.11135 6.51951 -0.033225 -0.006805 -0.012987 6.18541 4.78910 6.57779 -0.033225 0.006805 -0.012987 12.39112 4.78910 2.60477 0.033225 0.006805 0.012987 12.98054 0.00000 7.63217 0.005575 -0.000000 -0.015985 5.59600 0.00000 1.55040 -0.005575 -0.000000 0.015985 11.94530 0.00000 8.85826 0.000847 -0.000000 -0.008776 6.63124 0.00000 0.32431 -0.000847 -0.000000 0.008776 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.9989122346 eV energy without entropy= -689.9989122346 energy(sigma->0) = -689.99891223 d Force = 0.8222239E-02[ 0.607E-02, 0.104E-01] d Energy = 0.8258060E-02-0.358E-04 d Force = 0.3076997E+01[ 0.307E+01, 0.308E+01] d Ewald = 0.3428558E+01-0.352E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008258 1 .order -0.008261 -0.010393 -0.006129 (g-gl).g = 0.354E-01 g.g = 0.446E-01 gl.gl = 0.635E-01 g(Force) = 0.423E-01 g(Stress)= 0.226E-02 ortho =-0.435E-04 gamma = 0.55792 trial = 0.23316 opt step = 0.56828 (harmonic = 0.56828) maximal distance =0.01733408 next E = -690.003319 (d E = -0.01267) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.6164379E-02 (-0.2910448E+00) number of electron 560.0000018 magnetization augmentation part 35.0909568 magnetization free energy = -0.676796908554E+03 energy without entropy= -0.676796908554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.5734139E-02 (-0.6833775E-02) number of electron 560.0000018 magnetization augmentation part 35.0944956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0160 1.0160 free energy = -0.676802642693E+03 energy without entropy= -0.676802642693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.4729612E-03 (-0.1700530E-03) number of electron 560.0000018 magnetization augmentation part 35.0925974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5237 1.0371 2.0103 free energy = -0.676802169732E+03 energy without entropy= -0.676802169732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1330984E-05 (-0.9679250E-04) number of electron 560.0000018 magnetization augmentation part 35.0908356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 2.3397 1.0218 1.0218 free energy = -0.676802171063E+03 energy without entropy= -0.676802171063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.8988543E-05 (-0.1651439E-04) number of electron 560.0000018 magnetization augmentation part 35.0915471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3973 2.5158 1.1240 1.1240 0.8254 free energy = -0.676802180052E+03 energy without entropy= -0.676802180052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7648 total energy-change (2. order) :-0.1461885E-06 (-0.2709012E-05) number of electron 560.0000018 magnetization augmentation part 35.0915471 magnetization free energy = -0.676802180198E+03 energy without entropy= -0.676802180198E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9576 2 -34.9576 3 -34.7717 4 -34.7717 5 -34.4293 6 -34.4293 7 -34.4293 8 -34.4293 9 -38.3758 10 -39.1236 11 -38.4021 12 -38.4022 13 -38.3799 14 -38.3799 15 -38.3799 16 -38.3799 17 -94.7145 18 -94.7145 19 -94.7145 20 -94.7145 21 -94.4730 22 -94.4730 23 -94.4730 24 -94.4730 25 -93.6156 26 -93.6156 27 -93.3993 28 -93.3993 29 -92.9118 30 -92.9118 31 -92.9118 32 -92.9118 33 -74.0647 34 -74.0647 35 -74.0647 36 -74.0647 37 -74.2100 38 -74.2101 39 -74.2100 40 -74.2101 41 -74.2541 42 -74.2541 43 -74.2541 44 -74.2541 45 -74.4266 46 -74.4266 47 -74.4266 48 -74.4266 49 -74.2561 50 -74.2561 51 -74.2561 52 -74.2561 53 -74.1677 54 -74.1676 55 -74.1677 56 -74.1676 57 -74.3876 58 -74.3876 59 -74.3876 60 -74.3876 61 -73.8537 62 -73.8537 63 -73.8537 64 -73.8537 65 -75.2492 66 -75.2492 67 -74.2791 68 -74.2791 69 -74.7863 70 -74.7863 71 -74.7863 72 -74.7863 73 -74.2329 74 -74.2329 75 -74.2329 76 -74.2329 77 -74.7172 78 -74.7172 79 -74.7172 80 -74.7172 81 -74.5829 82 -74.5829 83 -74.5829 84 -74.5829 85 -74.6469 86 -74.6469 87 -38.5630 88 -38.5630 89 -38.8877 90 -38.8877 91 -37.4503 92 -37.4503 93 -38.3183 94 -38.3183 95 -37.8369 96 -37.8368 97 -37.8369 98 -37.8368 99 -38.4366 100 -38.4367 101 -38.4366 102 -38.4367 103 -37.6519 104 -37.6520 105 -37.6519 106 -37.6520 107 -37.8247 108 -37.8247 109 -37.8247 110 -37.8247 111 -38.3581 112 -38.3580 113 -38.3581 114 -38.3580 115 -38.3771 116 -38.3770 117 -38.3771 118 -38.3770 119 -38.1288 120 -38.1289 121 -38.1288 122 -38.1289 123 -37.7713 124 -37.7714 125 -37.7713 126 -37.7714 127 -38.1241 128 -38.1241 129 -38.2661 130 -38.2661 E-fermi : 0.0894 XC(G=0): -8.8760 alpha+bet : -8.2584 Fermi energy: 0.0894189636 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6942 2.00000 2 -27.6942 2.00000 3 -27.5174 2.00000 4 -27.5174 2.00000 5 -27.1780 2.00000 6 -27.1778 2.00000 7 -27.1708 2.00000 8 -27.1706 2.00000 9 -23.2556 2.00000 10 -23.2441 2.00000 11 -23.1829 2.00000 12 -23.1798 2.00000 13 -22.9782 2.00000 14 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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 -14.741 0.220 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.220 -2.206 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.645 -0.000 -0.000 -16.402 -0.000 -0.000 -0.001 -0.001 -0.000 -16.651 0.002 -0.000 -16.408 0.002 -0.002 -0.003 -0.000 0.002 -16.651 -0.000 0.002 -16.408 0.000 0.000 -16.402 -0.000 -0.000 -16.155 -0.000 -0.000 -0.001 -0.001 -0.000 -16.408 0.002 -0.000 -16.161 0.002 -0.002 -0.003 -0.000 0.002 -16.408 -0.000 0.002 -16.162 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.002 0.000 0.000 -0.003 -0.001 0.000 -0.003 -0.001 -0.003 -0.001 0.000 0.000 -0.003 0.000 0.000 -0.003 total augmentation occupancy for first ion, spin component: 1 2.001 -0.005 0.000 -0.016 -0.051 0.000 0.016 0.052 0.000 0.000 0.001 -0.001 0.002 -0.005 0.246 0.000 0.092 0.096 0.000 -0.081 -0.066 0.000 0.000 -0.000 -0.001 -0.006 0.000 0.000 3.815 0.000 0.000 -1.756 0.000 0.000 0.051 0.002 0.000 0.000 0.000 -0.016 0.092 0.000 3.374 0.019 0.000 -1.389 -0.001 0.000 0.000 0.044 -0.007 -0.003 -0.051 0.096 0.000 0.019 3.264 0.000 -0.001 -1.284 0.000 0.000 -0.031 -0.013 0.005 0.000 0.000 -1.756 0.000 0.000 1.710 0.000 0.000 -0.040 -0.002 0.000 0.000 0.000 0.016 -0.081 0.000 -1.389 -0.001 0.000 1.412 -0.017 0.000 0.000 -0.037 0.010 0.003 0.052 -0.066 0.000 -0.001 -1.284 0.000 -0.017 1.315 0.000 0.000 0.024 0.012 -0.000 0.000 0.000 0.051 0.000 0.000 -0.040 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.002 0.000 0.000 -0.002 0.000 0.000 -0.001 0.009 0.000 0.000 0.000 0.001 -0.000 0.000 0.044 -0.031 0.000 -0.037 0.024 0.000 0.000 0.007 0.001 -0.001 -0.001 -0.001 0.000 -0.007 -0.013 0.000 0.010 0.012 0.000 0.000 0.001 0.003 0.000 0.002 -0.006 0.000 -0.003 0.005 0.000 0.003 -0.000 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3124470 Edisp (eV): -13.20112 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1210.39788 1210.39788 1210.39788 Ewald -5704.06462 -8303.52794 -7756.53661 -0.00000 0.00000 391.63071 Hartree 5541.28852 3834.91247 4126.99228 0.00002 -0.00011 335.12125 E(xc) -2512.58900 -2517.40332 -2514.96839 0.00025 0.00001 0.95805 Local -8178.33455 -4055.88890 -4776.76123 0.00185 0.00015 -737.49397 n-local -692.73022 -701.85049 -698.79875 0.01459 -0.00708 -2.68554 augment 156.38797 167.41026 158.89104 -0.00062 0.00040 2.14984 Kinetic 10192.84516 10379.69657 10264.36639 0.04912 -0.00363 10.54764 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.31043 -14.48429 -13.67260 -0.00000 0.00000 0.51617 ------------------------------------------------------------------------------------- Total -0.10930 -0.73777 -0.08998 0.00000 0.00000 0.74416 in kB -0.12275 -0.82858 -0.10106 0.00000 0.00000 0.83576 external pressure = -0.35 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1426.58 direct lattice vectors reciprocal lattice vectors 19.429933105 0.000000000 -0.114607959 0.051494812 -0.063291787 0.004718249 9.714966552 7.899919166 -0.057303980 0.000000000 0.126583574 0.000000000 -0.852030670 0.000000000 9.299033666 0.000634659 0.000000000 0.107596207 length of vectors 19.430271111 12.521684459 9.337986045 0.081730214 0.126583574 0.107598079 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.059371 0.049804 -0.003551 8.19321 6.10556 3.56630 0.059371 -0.049804 -0.003551 10.38469 6.10556 5.61813 -0.059371 -0.049804 0.003551 19.07406 1.44332 6.69205 0.011143 0.050803 0.008902 18.93378 1.44332 2.37777 -0.011143 0.050803 -0.008902 9.21881 6.45660 2.43508 -0.011143 -0.050803 -0.008902 9.35909 6.45660 6.74935 0.011143 -0.050803 0.008902 3.64900 1.94826 3.03822 -0.008742 0.061474 -0.018242 14.92890 1.94826 6.14621 0.008742 0.061474 0.018242 24.64387 5.95166 6.08891 0.008742 -0.061474 0.018242 13.36397 5.95166 2.98091 -0.008742 -0.061474 -0.018242 22.10806 3.11152 2.54928 -0.029992 0.013205 -0.021962 15.89977 3.11152 6.52053 0.029992 0.013205 0.021962 6.18480 4.78840 6.57784 0.029992 -0.013205 0.021962 12.39310 4.78840 2.60659 -0.029992 -0.013205 -0.021962 12.98219 0.00000 7.63809 0.037758 0.000000 -0.023731 5.59571 0.00000 1.54634 -0.037758 0.000000 0.023731 11.94521 0.00000 8.86082 0.002921 0.000000 0.040386 6.63269 0.00000 0.32361 -0.002921 0.000000 -0.040386 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0033014593 eV energy without entropy= -690.0033014593 energy(sigma->0) = -690.00330146 d Force = 0.4219766E-02[-0.278E-03, 0.872E-02] d Energy = 0.4389225E-02-0.169E-03 d Force = 0.4415128E+01[ 0.441E+01, 0.442E+01] d Ewald = 0.4921035E+01-0.506E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) :-0.1636135E-02 (-0.2030178E+00) number of electron 560.0000022 magnetization augmentation part 35.0854560 magnetization free energy = -0.676803816186E+03 energy without entropy= -0.676803816186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.3651684E-02 (-0.4570733E-02) number of electron 560.0000022 magnetization augmentation part 35.0906326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9972 0.9972 free energy = -0.676807467870E+03 energy without entropy= -0.676807467870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.2655194E-03 (-0.1038392E-03) number of electron 560.0000022 magnetization augmentation part 35.0914953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3659 1.1076 1.6243 free energy = -0.676807202350E+03 energy without entropy= -0.676807202350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) : 0.3105986E-04 (-0.5638239E-04) number of electron 560.0000022 magnetization augmentation part 35.0904884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 2.1497 0.9961 0.9961 free energy = -0.676807171291E+03 energy without entropy= -0.676807171291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9120 total energy-change (2. order) :-0.3864530E-05 (-0.8478221E-05) number of electron 560.0000022 magnetization augmentation part 35.0904884 magnetization free energy = -0.676807175155E+03 energy without entropy= -0.676807175155E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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 8.5750 0.00000 318 8.5763 0.00000 319 8.5882 0.00000 320 8.6193 0.00000 321 8.6660 0.00000 322 8.6860 0.00000 323 8.6913 0.00000 324 8.7149 0.00000 325 8.8159 0.00000 326 8.8170 0.00000 327 8.9196 0.00000 328 8.9342 0.00000 329 8.9969 0.00000 330 9.0061 0.00000 331 9.0283 0.00000 332 9.0315 0.00000 333 9.0416 0.00000 334 9.0496 0.00000 335 9.1491 0.00000 336 9.1605 0.00000 337 9.1636 0.00000 338 9.1963 0.00000 339 9.2039 0.00000 340 9.2224 0.00000 341 9.2784 0.00000 342 9.2827 0.00000 343 9.2838 0.00000 344 9.3946 0.00000 345 9.4350 0.00000 346 9.4360 0.00000 347 9.4397 0.00000 348 9.4780 0.00000 349 9.4906 0.00000 350 9.6015 0.00000 351 9.6044 0.00000 352 9.6562 0.00000 k-point 2 : 0.2500 0.0000 0.0000 band No. band energies occupation 1 -27.6942 2.00000 2 -27.6941 2.00000 3 -27.5147 2.00000 4 -27.5147 2.00000 5 -27.1719 2.00000 6 -27.1717 2.00000 7 -27.1647 2.00000 8 -27.1646 2.00000 9 -23.2549 2.00000 10 -23.2443 2.00000 11 -23.1831 2.00000 12 -23.1785 2.00000 13 -22.9791 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0.000 0.001 0.003 0.000 0.002 -0.006 0.000 -0.003 0.005 0.000 0.003 -0.000 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3124878 Edisp (eV): -13.20586 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1210.56751 1210.56751 1210.56751 Ewald -5716.87469 -8301.73855 -7746.48898 -0.00000 0.00000 390.23223 Hartree 5537.68103 3835.56166 4129.34883 0.00003 -0.00013 333.25698 E(xc) -2512.62828 -2517.41332 -2514.94695 0.00025 0.00001 0.96758 Local -8163.81215 -4058.41551 -4787.59415 0.00183 0.00017 -733.94935 n-local -692.99512 -701.63917 -698.56758 0.01458 -0.00712 -2.63405 augment 156.43662 167.40471 158.80684 -0.00059 0.00042 2.12765 Kinetic 10194.48293 10379.58507 10262.91637 0.04908 -0.00363 9.89954 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.31167 -14.49878 -13.66820 -0.00000 0.00000 0.51546 ------------------------------------------------------------------------------------- Total -0.45384 -0.58639 0.37370 0.00000 0.00000 0.41603 in kB -0.50977 -0.65866 0.41975 0.00000 0.00000 0.46730 external pressure = -0.25 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1426.38 direct lattice vectors reciprocal lattice vectors 19.430053769 0.000000000 -0.111409448 0.051493667 -0.063300417 0.004709827 9.715026884 7.898842089 -0.055704724 0.000000000 0.126600834 0.000000000 -0.850506602 0.000000000 9.298791785 0.000616949 0.000000000 0.107597282 length of vectors 19.430373170 12.521044554 9.337606232 0.081735690 0.126600834 0.107599050 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.005979 -0.000000 -0.077760 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0130395958 eV energy without entropy= -690.0130395958 energy(sigma->0) = -690.01303960 d Force = 0.9465930E-02[ 0.717E-02, 0.118E-01] d Energy = 0.9738137E-02-0.272E-03 d Force =-0.3316067E+00[-0.317E+00,-0.346E+00] d Ewald = 0.9732671E+00-0.130E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009738 1 .order -0.009743 -0.012106 -0.007379 (g-gl).g = 0.404E-01 g.g = 0.406E-01 gl.gl = 0.446E-01 g(Force) = 0.399E-01 g(Stress)= 0.620E-03 ortho =-0.243E-03 gamma = 0.90577 trial = 0.30018 opt step = 0.76878 (harmonic = 0.76878) maximal distance =0.02107120 next E = -690.018804 (d E = -0.01550) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.9853175E-02 (-0.4940516E+00) number of electron 560.0000023 magnetization augmentation part 35.0808892 magnetization free energy = -0.676797318115E+03 energy without entropy= -0.676797318115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.8913581E-02 (-0.1118211E-01) number of electron 560.0000023 magnetization augmentation part 35.0891169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9991 0.9991 free energy = -0.676806231696E+03 energy without entropy= -0.676806231696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.6589650E-03 (-0.2512516E-03) number of electron 560.0000023 magnetization augmentation part 35.0902573 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3697 1.1001 1.6393 free energy = -0.676805572731E+03 energy without entropy= -0.676805572731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) : 0.7556027E-04 (-0.1392879E-03) number of electron 560.0000023 magnetization augmentation part 35.0886114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 2.1661 0.9956 0.9956 free energy = -0.676805497171E+03 energy without entropy= -0.676805497171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) :-0.5314847E-05 (-0.2113991E-04) number of electron 560.0000023 magnetization augmentation part 35.0888614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 2.4092 1.0997 1.0997 0.8246 free energy = -0.676805502486E+03 energy without entropy= -0.676805502486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) :-0.3961366E-05 (-0.6958494E-05) number of electron 560.0000023 magnetization augmentation part 35.0888614 magnetization free energy = -0.676805506447E+03 energy without entropy= -0.676805506447E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge 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0.000 0.001 0.003 0.000 0.002 -0.006 0.000 -0.003 0.005 0.000 0.003 -0.000 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3125590 Edisp (eV): -13.21320 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1210.83252 1210.83252 1210.83252 Ewald -5736.90427 -8298.95615 -7730.81834 -0.00000 0.00000 388.11056 Hartree 5531.95298 3836.69618 4133.09843 0.00004 -0.00015 330.35585 E(xc) -2512.68352 -2517.42009 -2514.90848 0.00025 0.00001 0.97815 Local -8140.96998 -4062.47050 -4804.56864 0.00181 0.00021 -728.48794 n-local -693.39650 -701.32148 -698.21239 0.01461 -0.00716 -2.55427 augment 156.51324 167.39868 158.67804 -0.00066 0.00035 2.08715 Kinetic 10197.05255 10379.38798 10260.63534 0.04905 -0.00366 8.85390 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.31382 -14.52166 -13.66104 -0.00000 0.00000 0.51416 ------------------------------------------------------------------------------------- Total -0.91682 -0.37452 1.07544 0.00000 0.00000 -0.14245 in kB -1.03003 -0.42077 1.20825 0.00000 0.00000 -0.16004 external pressure = -0.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1426.07 direct lattice vectors reciprocal lattice vectors 19.430242129 0.000000000 -0.106416469 0.051491886 -0.063313894 0.004696681 9.715121065 7.897160738 -0.053208234 0.000000000 0.126627789 0.000000000 -0.848127483 0.000000000 9.298414202 0.000589303 0.000000000 0.107598971 length of vectors 19.430533540 12.520046171 9.337013810 0.081744249 0.126627789 0.107600585 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.128441 0.118760 -0.071318 7.41161 2.67065 4.45989 -0.128441 -0.118760 -0.071318 11.17050 2.67065 4.73211 0.128441 -0.118760 0.071318 16.67218 2.67766 9.06177 -0.191422 0.013034 0.017084 21.34018 2.67766 0.02381 0.191422 0.013034 -0.017084 11.62505 5.21950 0.07702 0.191422 -0.013034 -0.017084 6.95706 5.21950 9.11498 -0.191422 -0.013034 0.017084 3.84935 0.00000 2.37376 -0.023179 0.000000 -0.032725 14.73277 0.00000 6.81824 0.023179 0.000000 0.032725 2.07282 0.00000 5.30933 -0.017728 0.000000 0.003569 16.50929 0.00000 3.88267 0.017728 0.000000 -0.003569 22.88407 6.11429 1.21614 0.020854 0.012386 -0.007250 15.12829 6.11429 7.86944 -0.020854 0.012386 0.007250 5.41317 1.78288 7.92265 -0.020854 -0.012386 0.007250 13.16895 1.78288 1.26934 0.020854 -0.012386 -0.007250 20.00500 3.78611 8.47444 -0.035327 0.028149 -0.028857 18.00736 3.78611 0.61114 0.035327 0.028149 0.028857 8.29224 4.11105 0.66435 0.035327 -0.028149 0.028857 10.28988 4.11105 8.52765 -0.035327 -0.028149 -0.028857 20.48593 4.09924 3.82669 0.028251 0.042346 0.009302 17.52642 4.09924 5.25889 -0.028251 0.042346 -0.009302 7.81130 3.79792 5.31210 -0.028251 -0.042346 -0.009302 10.77081 3.79792 3.87990 0.028251 -0.042346 0.009302 20.32059 5.06991 6.03135 0.023888 0.001764 -0.055731 17.69177 5.06991 3.05423 -0.023888 0.001764 0.055731 7.97665 2.82725 3.10744 -0.023888 -0.001764 0.055731 10.60546 2.82725 6.08456 0.023888 -0.001764 -0.055731 20.42789 6.52046 4.06802 0.049575 -0.132314 0.041976 17.58447 6.52046 5.01756 -0.049575 -0.132314 -0.041976 7.86935 1.37670 5.07076 -0.049575 0.132314 -0.041976 10.71277 1.37670 4.12123 0.049575 0.132314 0.041976 19.97991 1.37008 8.79478 -0.047636 -0.016331 -0.013840 18.03245 1.37008 0.29081 0.047636 -0.016331 0.013840 8.31733 6.52708 0.34401 0.047636 0.016331 0.013840 10.26479 6.52708 8.84798 -0.047636 0.016331 -0.013840 20.82532 2.87608 1.41097 -0.077851 0.023008 0.011296 17.18704 2.87608 7.67461 0.077851 0.023008 -0.011296 7.47191 5.02108 7.72782 0.077851 -0.023008 -0.011296 11.11020 5.02108 1.46418 -0.077851 -0.023008 0.011296 22.37209 5.33120 4.77423 -0.151392 0.011351 0.005948 15.64027 5.33120 4.31135 0.151392 0.011351 -0.005948 5.92515 2.56596 4.36456 0.151392 -0.011351 -0.005948 12.65697 2.56596 4.82744 -0.151392 -0.011351 0.005948 3.37878 2.63443 0.12055 -0.068117 -0.011096 -0.017764 15.20334 2.63443 9.07145 0.068117 -0.011096 0.017764 24.91846 5.26273 9.01824 0.068117 0.011096 0.017764 13.09390 5.26273 0.06734 -0.068117 0.011096 -0.017764 0.79223 0.00000 2.11557 0.035741 0.000000 0.085770 17.78989 0.00000 7.07642 -0.035741 0.000000 -0.085770 9.86237 0.00000 6.54104 -0.102463 0.000000 -0.049424 8.71974 0.00000 2.65096 0.102463 0.000000 0.049424 3.43932 2.76066 6.00693 -0.038442 -0.109872 -0.020271 15.14279 2.76066 3.18506 0.038442 -0.109872 0.020271 24.85791 5.13650 3.13186 0.038442 0.109872 0.020271 13.15444 5.13650 5.95373 -0.038442 0.109872 -0.020271 19.92498 5.75902 1.49413 -0.023653 -0.056562 -0.081127 18.08738 5.75902 7.59145 0.023653 -0.056562 0.081127 8.37226 2.13814 7.64466 0.023653 0.056562 0.081127 10.20986 2.13814 1.54734 -0.023653 0.056562 -0.081127 19.33246 2.14261 6.06069 -0.046277 0.045768 -0.038382 18.67989 2.14261 3.02489 0.046277 0.045768 0.038382 8.96477 5.75455 3.07810 0.046277 -0.045768 0.038382 9.61734 5.75455 6.11390 -0.046277 -0.045768 -0.038382 3.53609 2.92709 3.13302 -0.033899 0.009229 -0.003286 15.04603 2.92709 6.05898 0.033899 0.009229 0.003286 24.76115 4.97007 6.00577 0.033899 -0.009229 0.003286 13.25121 4.97007 3.07981 -0.033899 -0.009229 -0.003286 12.02566 0.00000 7.89467 -0.050169 0.000000 -0.071676 6.55646 0.00000 1.29733 0.050169 0.000000 0.071676 1.75929 0.00000 1.88934 -0.022606 0.000000 0.007090 16.82283 0.00000 7.30266 0.022606 0.000000 -0.007090 0.84925 0.00000 3.09949 -0.120804 0.000000 -0.064393 17.73286 0.00000 6.09251 0.120804 0.000000 0.064393 10.78150 0.00000 6.93087 0.052566 0.000000 0.043314 7.80062 0.00000 2.26113 -0.052566 0.000000 -0.043314 9.29864 0.00000 7.33291 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1.80186 3.53015 0.016185 0.014700 0.016725 8.20094 6.09530 3.58336 0.016185 -0.014700 0.016725 10.38117 6.09530 5.60864 -0.016185 -0.014700 -0.016725 19.08200 1.44290 6.69626 0.017327 0.010488 0.038262 18.93036 1.44290 2.38932 -0.017327 0.010488 -0.038262 9.21524 6.45426 2.44253 -0.017327 -0.010488 -0.038262 9.36688 6.45426 6.74947 0.017327 -0.010488 0.038262 3.64939 1.95040 3.03744 0.019622 -0.020572 -0.018466 14.93272 1.95040 6.15456 -0.019622 -0.020572 0.018466 24.64784 5.94676 6.10135 -0.019622 0.020572 0.018466 13.36451 5.94676 2.98423 0.019622 0.020572 -0.018466 22.11138 3.11170 2.55890 0.015991 0.022266 0.000466 15.90098 3.11170 6.52668 -0.015991 0.022266 -0.000466 6.18586 4.78546 6.57989 -0.015991 -0.022266 -0.000466 12.39626 4.78546 2.61211 0.015991 -0.022266 0.000466 12.98824 0.00000 7.65207 0.042009 0.000000 -0.026722 5.59387 0.00000 1.53993 -0.042009 0.000000 0.026722 11.94664 0.00000 8.86995 0.010560 0.000000 0.137964 6.63547 0.00000 0.32205 -0.010560 0.000000 -0.137964 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0187054690 eV energy without entropy= -690.0187054690 energy(sigma->0) = -690.01870547 d Force = 0.5551962E-02[-0.901E-04, 0.112E-01] d Energy = 0.5665873E-02-0.114E-03 d Force =-0.4596954E+00[-0.424E+00,-0.495E+00] d Ewald = 0.1576698E+01-0.204E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.2880619E-03 (-0.2236519E+00) number of electron 560.0000017 magnetization augmentation part 35.0863263 magnetization free energy = -0.676805790548E+03 energy without entropy= -0.676805790548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.4370626E-02 (-0.5122710E-02) number of electron 560.0000017 magnetization augmentation part 35.0910067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0526 1.0526 free energy = -0.676810161174E+03 energy without entropy= -0.676810161174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.3239206E-03 (-0.1126008E-03) number of electron 560.0000017 magnetization augmentation part 35.0932651 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5038 1.0583 1.9493 free energy = -0.676809837253E+03 energy without entropy= -0.676809837253E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) : 0.2534318E-04 (-0.6242873E-04) number of electron 560.0000017 magnetization augmentation part 35.0927774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4687 2.3477 1.0293 1.0293 free energy = -0.676809811910E+03 energy without entropy= -0.676809811910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.7626317E-05 (-0.1026811E-04) number of electron 560.0000017 magnetization augmentation part 35.0924625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3814 2.4236 1.1244 1.1244 0.8530 free energy = -0.676809819536E+03 energy without entropy= -0.676809819536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.1276494E-06 (-0.1549262E-05) number of electron 560.0000017 magnetization augmentation part 35.0924625 magnetization free energy = -0.676809819408E+03 energy without entropy= -0.676809819408E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9633 2 -34.9633 3 -34.7649 4 -34.7649 5 -34.4128 6 -34.4128 7 -34.4128 8 -34.4128 9 -38.3580 10 -39.0953 11 -38.3726 12 -38.3727 13 -38.3922 14 -38.3922 15 -38.3922 16 -38.3922 17 -94.7196 18 -94.7196 19 -94.7196 20 -94.7196 21 -94.4624 22 -94.4624 23 -94.4624 24 -94.4624 25 -93.5918 26 -93.5918 27 -93.3892 28 -93.3892 29 -92.9015 30 -92.9015 31 -92.9015 32 -92.9015 33 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-690.02766380 d Force = 0.8834246E-02[ 0.615E-02, 0.115E-01] d Energy = 0.8958329E-02-0.124E-03 d Force =-0.3255510E+01[-0.325E+01,-0.326E+01] d Ewald =-0.1989626E+01-0.127E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008958 1 .order -0.008926 -0.011697 -0.006155 (g-gl).g = 0.492E-01 g.g = 0.488E-01 gl.gl = 0.406E-01 g(Force) = 0.479E-01 g(Stress)= 0.808E-03 ortho =-0.245E-03 gamma = 1.21293 trial = 0.24140 opt step = 0.50948 (harmonic = 0.50948) maximal distance =0.01689526 next E = -690.031049 (d E = -0.01234) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.6717654E-02 (-0.2758054E+00) number of electron 560.0000009 magnetization augmentation part 35.0892788 magnetization free energy = -0.676803101882E+03 energy without entropy= -0.676803101882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.5372915E-02 (-0.6321669E-02) number of electron 560.0000009 magnetization augmentation part 35.0944580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0482 1.0482 free energy = -0.676808474797E+03 energy without entropy= -0.676808474797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.4159506E-03 (-0.1388403E-03) number of electron 560.0000009 magnetization augmentation part 35.0968910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 1.0586 1.9544 free energy = -0.676808058846E+03 energy without entropy= -0.676808058846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) : 0.4043996E-04 (-0.7942972E-04) number of electron 560.0000009 magnetization augmentation part 35.0962993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 2.3453 1.0303 1.0303 free energy = -0.676808018406E+03 energy without entropy= -0.676808018406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.8816358E-05 (-0.1376494E-04) number of electron 560.0000009 magnetization augmentation part 35.0958975 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 2.4217 1.1203 1.1203 0.8456 free energy = -0.676808027223E+03 energy without entropy= -0.676808027223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.5632901E-06 (-0.2169274E-05) number of electron 560.0000009 magnetization augmentation part 35.0958975 magnetization free energy = -0.676808026659E+03 energy without entropy= -0.676808026659E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9723 2 -34.9723 3 -34.7672 4 -34.7672 5 -34.4163 6 -34.4163 7 -34.4163 8 -34.4163 9 -38.3569 10 -39.0770 11 -38.3764 12 -38.3764 13 -38.3838 14 -38.3838 15 -38.3838 16 -38.3838 17 -94.7135 18 -94.7135 19 -94.7135 20 -94.7135 21 -94.4587 22 -94.4587 23 -94.4587 24 -94.4587 25 -93.5907 26 -93.5907 27 -93.3807 28 -93.3807 29 -92.9033 30 -92.9033 31 -92.9033 32 -92.9033 33 -74.0549 34 -74.0549 35 -74.0549 36 -74.0549 37 -74.2097 38 -74.2097 39 -74.2097 40 -74.2097 41 -74.2520 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3.11217 2.56657 -0.006987 0.037147 -0.001462 15.89863 3.11217 6.53251 0.006987 0.037147 0.001462 6.18506 4.78221 6.58270 0.006987 -0.037147 0.001462 12.39697 4.78221 2.61675 -0.006987 -0.037147 -0.001462 12.99168 0.00000 7.66386 -0.016054 0.000000 -0.024301 5.59035 0.00000 1.53560 0.016054 0.000000 0.024301 11.94575 0.00000 8.88216 0.026028 0.000000 -0.010608 6.63629 0.00000 0.31729 -0.026028 0.000000 0.010608 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0310176063 eV energy without entropy= -690.0310176063 energy(sigma->0) = -690.03101761 d Force = 0.3460304E-02[ 0.890E-04, 0.683E-02] d Energy = 0.3353809E-02 0.106E-03 d Force =-0.3605630E+01[-0.360E+01,-0.361E+01] d Ewald =-0.2198637E+01-0.141E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.2870667E-02 (-0.1354196E+00) number of electron 560.0000006 magnetization augmentation part 35.0987195 magnetization free energy = -0.676810897890E+03 energy without entropy= -0.676810897890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.2729277E-02 (-0.3210358E-02) number of electron 560.0000006 magnetization augmentation part 35.0964151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0062 1.0062 free energy = -0.676813627166E+03 energy without entropy= -0.676813627166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.1772469E-03 (-0.8203238E-04) number of electron 560.0000006 magnetization augmentation part 35.0960262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4340 1.0870 1.7810 free energy = -0.676813449920E+03 energy without entropy= -0.676813449920E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.2158172E-04 (-0.3699919E-04) number of electron 560.0000006 magnetization augmentation part 35.0962463 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4456 2.3000 1.0184 1.0184 free energy = -0.676813428338E+03 energy without entropy= -0.676813428338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8896 total energy-change (2. order) :-0.2051813E-05 (-0.5988089E-05) number of electron 560.0000006 magnetization augmentation part 35.0962463 magnetization free energy = -0.676813430390E+03 energy without entropy= -0.676813430390E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9723 2 -34.9723 3 -34.7674 4 -34.7674 5 -34.4171 6 -34.4171 7 -34.4171 8 -34.4171 9 -38.3465 10 -39.0802 11 -38.3781 12 -38.3781 13 -38.3884 14 -38.3884 15 -38.3884 16 -38.3884 17 -94.7083 18 -94.7083 19 -94.7083 20 -94.7083 21 -94.4637 22 -94.4637 23 -94.4637 24 -94.4637 25 -93.5904 26 -93.5904 27 -93.3790 28 -93.3790 29 -92.8998 30 -92.8998 31 -92.8998 32 -92.8998 33 -74.0645 34 -74.0645 35 -74.0645 36 -74.0645 37 -74.2135 38 -74.2135 39 -74.2135 40 -74.2135 41 -74.2565 42 -74.2565 43 -74.2565 44 -74.2565 45 -74.4582 46 -74.4582 47 -74.4582 48 -74.4582 49 -74.2474 50 -74.2474 51 -74.2474 52 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0.804E+01 0.201E-04 0.693E-07 -.252E-03 ----------------------------------------------------------------------------------------------- -.831E-10 -.593E-10 0.221E-09 0.838E-12 0.858E-14 0.284E-12 -.197E-13 -.107E-13 0.178E-13 0.488E-11 0.958E-11 -.158E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.18574 0.00000 3.88678 0.047023 -0.000000 0.036611 5.39859 0.00000 5.31477 -0.047023 -0.000000 -0.036611 2.89806 0.00000 8.42379 -0.025598 -0.000000 0.007148 15.68626 0.00000 0.77776 0.025598 -0.000000 -0.007148 22.49274 4.93610 7.73399 0.035068 -0.010411 0.013565 15.52055 4.93610 1.36829 -0.035068 -0.010411 -0.013565 5.80607 2.95730 1.41793 -0.035068 0.010411 -0.013565 12.77826 2.95730 7.78362 0.035068 0.010411 0.013565 9.29216 0.00000 4.60077 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.43492 3.94670 4.62559 -0.000000 -0.000000 0.000000 14.14940 3.94670 4.57596 -0.000000 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-0.003643 -0.017729 0.005985 13.17417 1.78452 1.27526 0.003643 -0.017729 -0.005985 20.00344 3.78852 8.48522 0.014997 0.012131 -0.011401 18.00985 3.78852 0.61705 -0.014997 0.012131 0.011401 8.29536 4.10488 0.66669 -0.014997 -0.012131 0.011401 10.28896 4.10488 8.53486 0.014997 -0.012131 -0.011401 20.48954 4.09827 3.83821 -0.029861 0.032284 -0.029195 17.52375 4.09827 5.26406 0.029861 0.032284 0.029195 7.80926 3.79513 5.31370 0.029861 -0.032284 0.029195 10.77506 3.79513 3.88785 -0.029861 -0.032284 -0.029195 20.32414 5.06895 6.04162 -0.055057 0.009355 0.021472 17.68915 5.06895 3.06065 0.055057 0.009355 -0.021472 7.97466 2.82444 3.11029 0.055057 -0.009355 -0.021472 10.60966 2.82444 6.09126 -0.055057 -0.009355 0.021472 20.43229 6.51733 4.07670 -0.004511 -0.036006 0.003764 17.58100 6.51733 5.02557 0.004511 -0.036006 -0.003764 7.86652 1.37606 5.07521 0.004511 0.036006 -0.003764 10.71780 1.37606 4.12634 -0.004511 0.036006 0.003764 19.97792 1.37215 8.79739 0.003614 0.013008 0.003615 18.03536 1.37215 0.30488 -0.003614 0.013008 -0.003615 8.32088 6.52124 0.35452 -0.003614 -0.013008 -0.003615 10.26344 6.52124 8.84703 0.003614 -0.013008 0.003615 20.81710 2.87265 1.41700 -0.006883 0.012293 -0.028127 17.19619 2.87265 7.68528 0.006883 0.012293 0.028127 7.48171 5.02074 7.73491 0.006883 -0.012293 0.028127 11.10262 5.02074 1.46664 -0.006883 -0.012293 -0.028127 22.36795 5.32523 4.78643 0.126390 0.061922 0.021887 15.64534 5.32523 4.31584 -0.126390 0.061922 -0.021887 5.93086 2.56816 4.36548 -0.126390 -0.061922 -0.021887 12.65347 2.56816 4.83607 0.126390 -0.061922 0.021887 3.37472 2.63385 0.12267 0.018295 -0.009055 -0.022921 15.20960 2.63385 9.07888 -0.018295 -0.009055 0.022921 24.92408 5.25955 9.02924 -0.018295 0.009055 0.022921 13.08921 5.25955 0.07303 0.018295 0.009055 -0.022921 0.78732 0.00000 2.10745 0.015786 -0.000000 -0.015994 17.79701 0.00000 7.09410 -0.015786 -0.000000 0.015994 9.86702 0.00000 6.53635 0.023996 -0.000000 0.114196 8.71730 0.00000 2.66520 -0.023996 -0.000000 -0.114196 3.44122 2.75209 6.00437 -0.002321 0.004260 -0.007065 15.14311 2.75209 3.19718 0.002321 0.004260 0.007065 24.85759 5.14130 3.14754 0.002321 -0.004260 0.007065 13.15570 5.14130 5.95474 -0.002321 -0.004260 -0.007065 19.92636 5.75683 1.50216 0.011932 0.004838 -0.004274 18.08692 5.75683 7.60012 -0.011932 0.004838 0.004274 8.37244 2.13657 7.64976 -0.011932 -0.004838 0.004274 10.21188 2.13657 1.55179 0.011932 -0.004838 -0.004274 19.32707 2.14332 6.06157 -0.029332 0.022699 -0.018496 18.68622 2.14332 3.04070 0.029332 0.022699 0.018496 8.97174 5.75007 3.09034 0.029332 -0.022699 0.018496 9.61259 5.75007 6.11121 -0.029332 -0.022699 -0.018496 3.53858 2.92800 3.13423 -0.014172 -0.015267 -0.017868 15.04574 2.92800 6.06732 0.014172 -0.015267 0.017868 24.76023 4.96539 6.01769 0.014172 0.015267 0.017868 13.25306 4.96539 3.08459 -0.014172 0.015267 -0.017868 12.02781 0.00000 7.90739 0.011990 -0.000000 0.051224 6.55652 0.00000 1.29416 -0.011990 -0.000000 -0.051224 1.75307 0.00000 1.87943 0.004969 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1.14994 -0.037918 0.006957 -0.060063 20.11477 6.20191 2.36766 -0.022934 0.014987 -0.061759 17.89852 6.20191 6.73462 0.022934 0.014987 0.061759 8.18403 1.69149 6.78426 0.022934 -0.014987 0.061759 10.40029 1.69149 2.41729 -0.022934 -0.014987 -0.061759 20.08991 1.81031 5.54872 -0.041454 0.018719 0.002139 17.92338 1.81031 3.55356 0.041454 0.018719 -0.002139 8.20889 6.08308 3.60320 0.041454 -0.018719 -0.002139 10.37543 6.08308 5.59835 -0.041454 -0.018719 0.002139 19.08955 1.44311 6.70287 0.043100 0.043604 0.012397 18.92374 1.44311 2.39940 -0.043100 0.043604 -0.012397 9.20926 6.45029 2.44904 -0.043100 -0.043604 -0.012397 9.37506 6.45029 6.75251 0.043100 -0.043604 0.012397 3.65033 1.95111 3.03644 0.024386 -0.016189 -0.012840 14.93400 1.95111 6.16511 -0.024386 -0.016189 0.012840 24.64848 5.94228 6.11547 -0.024386 0.016189 0.012840 13.36481 5.94228 2.98680 0.024386 0.016189 -0.012840 22.11333 3.11285 2.56821 -0.018326 0.038460 -0.007078 15.89996 3.11285 6.53407 0.018326 0.038460 0.007078 6.18548 4.78054 6.58370 0.018326 -0.038460 0.007078 12.39885 4.78054 2.61784 -0.018326 -0.038460 -0.007078 12.99421 0.00000 7.66733 -0.066013 -0.000000 -0.011218 5.59011 0.00000 1.53422 0.066013 -0.000000 0.011218 11.94715 0.00000 8.88609 0.029206 -0.000000 -0.017713 6.63718 0.00000 0.31546 -0.029206 -0.000000 0.017713 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0379315584 eV energy without entropy= -690.0379315584 energy(sigma->0) = -690.03793156 d Force = 0.6776784E-02[ 0.511E-02, 0.844E-02] d Energy = 0.6913952E-02-0.137E-03 d Force =-0.1201431E+01[-0.120E+01,-0.120E+01] d Ewald =-0.1525254E+01 0.324E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006914 1 .order -0.006896 -0.008572 -0.005220 (g-gl).g = 0.293E-01 g.g = 0.294E-01 gl.gl = 0.488E-01 g(Force) = 0.284E-01 g(Stress)= 0.934E-03 ortho =-0.492E-03 gamma = 0.60106 trial = 0.29502 opt step = 0.75459 (harmonic = 0.75459) maximal distance =0.01409342 next E = -690.041980 (d E = -0.01096) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.4446257E-02 (-0.3283660E+00) number of electron 560.0000002 magnetization augmentation part 35.1008547 magnetization free energy = -0.676808982081E+03 energy without entropy= -0.676808982081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.6616742E-02 (-0.7790631E-02) number of electron 560.0000002 magnetization augmentation part 35.0975143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0077 1.0077 free energy = -0.676815598823E+03 energy without entropy= -0.676815598823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.4318817E-03 (-0.1996660E-03) number of electron 560.0000002 magnetization augmentation part 35.0968728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4374 1.0832 1.7917 free energy = -0.676815166941E+03 energy without entropy= -0.676815166941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.5698411E-04 (-0.8950143E-04) number of electron 560.0000002 magnetization augmentation part 35.0972139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4458 2.3047 1.0163 1.0163 free energy = -0.676815109957E+03 energy without entropy= -0.676815109957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.3578592E-05 (-0.1477059E-04) number of electron 560.0000002 magnetization augmentation part 35.0973404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3785 2.4644 1.1148 1.1148 0.8199 free energy = -0.676815113536E+03 energy without entropy= -0.676815113536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) :-0.3120294E-06 (-0.4249207E-05) number of electron 560.0000002 magnetization augmentation part 35.0973404 magnetization free energy = -0.676815113848E+03 energy without entropy= -0.676815113848E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9701 2 -34.9701 3 -34.7679 4 -34.7679 5 -34.4175 6 -34.4175 7 -34.4175 8 -34.4175 9 -38.3276 10 -39.0884 11 -38.3797 12 -38.3797 13 -38.3970 14 -38.3970 15 -38.3970 16 -38.3970 17 -94.7003 18 -94.7003 19 -94.7003 20 -94.7003 21 -94.4726 22 -94.4726 23 -94.4726 24 -94.4726 25 -93.5898 26 -93.5898 27 -93.3779 28 -93.3779 29 -92.8935 30 -92.8935 31 -92.8935 32 -92.8935 33 -74.0812 34 -74.0812 35 -74.0812 36 -74.0812 37 -74.2181 38 -74.2181 39 -74.2181 40 -74.2181 41 -74.2637 42 -74.2637 43 -74.2637 44 -74.2637 45 -74.4313 46 -74.4314 47 -74.4313 48 -74.4314 49 -74.2621 50 -74.2621 51 -74.2621 52 -74.2621 53 -74.1698 54 -74.1698 55 -74.1698 56 -74.1698 57 -74.3474 58 -74.3474 59 -74.3474 60 -74.3474 61 -73.8246 62 -73.8246 63 -73.8246 64 -73.8246 65 -75.2620 66 -75.2620 67 -74.2655 68 -74.2655 69 -74.7670 70 -74.7670 71 -74.7670 72 -74.7670 73 -74.2883 74 -74.2883 75 -74.2883 76 -74.2883 77 -74.7198 78 -74.7198 79 -74.7198 80 -74.7198 81 -74.5931 82 -74.5930 83 -74.5931 84 -74.5930 85 -74.6134 86 -74.6134 87 -38.5938 88 -38.5938 89 -38.9167 90 -38.9167 91 -37.4049 92 -37.4049 93 -38.3038 94 -38.3038 95 -37.8431 96 -37.8430 97 -37.8431 98 -37.8430 99 -38.4202 100 -38.4203 101 -38.4202 102 -38.4203 103 -37.7154 104 -37.7156 105 -37.7154 106 -37.7156 107 -37.8452 108 -37.8452 109 -37.8452 110 -37.8452 111 -38.3449 112 -38.3450 113 -38.3449 114 -38.3450 115 -38.3751 116 -38.3750 117 -38.3751 118 -38.3750 119 -38.1285 120 -38.1286 121 -38.1285 122 -38.1286 123 -37.8053 124 -37.8054 125 -37.8053 126 -37.8054 127 -38.0370 128 -38.0370 129 -38.2168 130 -38.2168 E-fermi : 0.0931 XC(G=0): -8.8786 alpha+bet : -8.2624 Fermi energy: 0.0930642489 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7055 2.00000 2 -27.7055 2.00000 3 -27.5133 2.00000 4 -27.5132 2.00000 5 -27.1662 2.00000 6 -27.1660 2.00000 7 -27.1590 2.00000 8 -27.1588 2.00000 9 -23.2918 2.00000 10 -23.2802 2.00000 11 -23.2210 2.00000 12 -23.2177 2.00000 13 -22.9751 2.00000 14 -22.9651 2.00000 15 -22.9049 2.00000 16 -22.8972 2.00000 17 -20.0082 2.00000 18 -19.9896 2.00000 19 -19.5237 2.00000 20 -19.5096 2.00000 21 -19.4536 2.00000 22 -19.4468 2.00000 23 -19.4413 2.00000 24 -19.4095 2.00000 25 -19.4040 2.00000 26 -19.3912 2.00000 27 -19.3813 2.00000 28 -19.3606 2.00000 29 -19.3199 2.00000 30 -19.2872 2.00000 31 -19.2595 2.00000 32 -19.2449 2.00000 33 -19.2344 2.00000 34 -19.2081 2.00000 35 -19.2067 2.00000 36 -19.1541 2.00000 37 -19.0797 2.00000 38 -19.0528 2.00000 39 -19.0198 2.00000 40 -19.0019 2.00000 41 -18.9760 2.00000 42 -18.9611 2.00000 43 -18.9442 2.00000 44 -18.9179 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.4821746E-02 (-0.8175104E-01) number of electron 560.0000002 magnetization augmentation part 35.1007620 magnetization free energy = -0.676819935281E+03 energy without entropy= -0.676819935281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.1542767E-02 (-0.1830438E-02) number of electron 560.0000002 magnetization augmentation part 35.0971947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9596 0.9596 free energy = -0.676821478049E+03 energy without entropy= -0.676821478049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.8118992E-04 (-0.3732450E-04) number of electron 560.0000002 magnetization augmentation part 35.0957585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4903 1.0134 1.9672 free energy = -0.676821396859E+03 energy without entropy= -0.676821396859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.1315879E-05 (-0.2534628E-04) number of electron 560.0000002 magnetization augmentation part 35.0956210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 2.2391 0.9709 0.9709 free energy = -0.676821395543E+03 energy without entropy= -0.676821395543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) : 0.6955524E-06 (-0.3829991E-05) number of electron 560.0000002 magnetization augmentation part 35.0956210 magnetization free energy = -0.676821394847E+03 energy without entropy= -0.676821394847E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9722 2 -34.9722 3 -34.7690 4 -34.7690 5 -34.4188 6 -34.4188 7 -34.4188 8 -34.4188 9 -38.3315 10 -39.0860 11 -38.3796 12 -38.3796 13 -38.3988 14 -38.3988 15 -38.3988 16 -38.3988 17 -94.7015 18 -94.7015 19 -94.7015 20 -94.7015 21 -94.4748 22 -94.4748 23 -94.4748 24 -94.4748 25 -93.5869 26 -93.5869 27 -93.3785 28 -93.3785 29 -92.8916 30 -92.8916 31 -92.8916 32 -92.8916 33 -74.0806 34 -74.0806 35 -74.0806 36 -74.0806 37 -74.2165 38 -74.2165 39 -74.2165 40 -74.2165 41 -74.2624 42 -74.2624 43 -74.2624 44 -74.2624 45 -74.4344 46 -74.4344 47 -74.4344 48 -74.4344 49 -74.2616 50 -74.2616 51 -74.2616 52 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0.804E+01 0.215E-03 0.791E-07 -.339E-03 ----------------------------------------------------------------------------------------------- -.352E-10 -.463E-10 -.140E-09 0.792E-12 0.575E-12 -.284E-13 0.444E-14 0.213E-13 -.160E-13 -.117E-10 -.892E-11 0.214E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.19600 0.00000 3.89197 0.031725 -0.000000 0.037766 5.39400 0.00000 5.31508 -0.031725 0.000000 -0.037766 2.89702 0.00000 8.42258 -0.021799 -0.000000 0.009449 15.69298 0.00000 0.78446 0.021799 0.000000 -0.009449 22.49841 4.93330 7.74176 0.041395 -0.008391 0.005868 15.52509 4.93330 1.36877 -0.041395 -0.008391 -0.005868 5.80834 2.95801 1.41703 -0.041395 0.008391 -0.005868 12.78166 2.95801 7.79001 0.041395 0.008391 0.005868 9.29500 0.00000 4.60352 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.43662 3.94566 4.62765 0.000000 0.000000 -0.000000 14.15337 3.94566 4.57939 0.000000 0.000000 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2.74639 6.00297 0.017770 0.068187 0.000635 15.14757 2.74639 3.20408 -0.017770 0.068187 -0.000635 24.86432 5.14492 3.15582 -0.017770 -0.068187 -0.000635 13.15917 5.14492 5.95471 0.017770 -0.068187 0.000635 19.93284 5.75579 1.50556 0.013934 0.002872 -0.017822 18.09065 5.75579 7.60498 -0.013934 0.002872 0.017822 8.37390 2.13552 7.65323 -0.013934 -0.002872 0.017822 10.21609 2.13552 1.55381 0.013934 -0.002872 -0.017822 19.32711 2.14492 6.06104 0.024713 -0.025053 -0.032391 18.69638 2.14492 3.04950 -0.024713 -0.025053 0.032391 8.97963 5.74639 3.09775 -0.024713 0.025053 0.032391 9.61036 5.74639 6.10929 0.024713 0.025053 -0.032391 3.54012 2.92866 3.13452 0.005135 -0.062854 -0.022110 15.04988 2.92866 6.07253 -0.005135 -0.062854 0.022110 24.76663 4.96266 6.02427 -0.005135 0.062854 0.022110 13.25687 4.96266 3.08626 0.005135 0.062854 -0.022110 12.03143 0.00000 7.91688 0.066821 0.000000 0.021437 6.55856 0.00000 1.29016 -0.066821 -0.000000 -0.021437 1.74918 0.00000 1.87432 0.084781 0.000000 0.038360 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-0.039366 20.13254 6.19789 2.37028 -0.013913 0.013804 -0.059723 17.89095 6.19789 6.74025 0.013913 0.013804 0.059723 8.17420 1.69342 6.78850 0.013913 -0.013804 0.059723 10.41579 1.69342 2.41854 -0.013913 -0.013804 -0.059723 20.09032 1.81580 5.54353 -0.089279 0.041202 0.034698 17.93318 1.81580 3.56700 0.089279 0.041202 -0.034698 8.21643 6.07551 3.61525 0.089279 -0.041202 -0.034698 10.37357 6.07551 5.59179 -0.089279 -0.041202 0.034698 19.10008 1.44451 6.70671 0.052518 0.064242 -0.000396 18.92342 1.44451 2.40382 -0.052518 0.064242 0.000396 9.20667 6.44680 2.45208 -0.052518 -0.064242 0.000396 9.38333 6.44680 6.75497 0.052518 -0.064242 -0.000396 3.65250 1.95059 3.03551 0.011589 0.035845 -0.011480 14.93749 1.95059 6.17154 -0.011589 0.035845 0.011480 24.65424 5.94072 6.12328 -0.011589 -0.035845 0.011480 13.36925 5.94072 2.98725 0.011589 -0.035845 -0.011480 22.11990 3.11483 2.57227 -0.028407 0.034599 -0.010393 15.90359 3.11483 6.53827 0.028407 0.034599 0.010393 6.18684 4.77649 6.58652 0.028407 -0.034599 0.010393 12.40316 4.77649 2.62052 -0.028407 -0.034599 -0.010393 12.99933 0.00000 7.67596 -0.128333 -0.000000 0.009777 5.59066 0.00000 1.53108 0.128333 0.000000 -0.009777 11.95089 0.00000 8.89556 0.037061 0.000000 -0.018755 6.63910 0.00000 0.31148 -0.037061 0.000000 0.018755 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0481309787 eV energy without entropy= -690.0481309787 energy(sigma->0) = -690.04813098 d Force = 0.6091226E-02[ 0.557E-02, 0.661E-02] d Energy = 0.6176216E-02-0.850E-04 d Force = 0.1180910E+01[ 0.119E+01, 0.118E+01] d Ewald = 0.2779963E+00 0.903E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006176 1 .order -0.006174 -0.006721 -0.005627 (g-gl).g = 0.455E-01 g.g = 0.460E-01 gl.gl = 0.294E-01 g(Force) = 0.456E-01 g(Stress)= 0.402E-03 ortho =-0.236E-03 gamma = 1.55128 trial = 0.14731 opt step = 0.58925 (harmonic = 0.90541) maximal distance =0.01815758 next E = -690.062609 (d E = -0.02065) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.8538755E-03 (-0.7348525E+00) number of electron 560.0000002 magnetization augmentation part 35.1060167 magnetization free energy = -0.676820541667E+03 energy without entropy= -0.676820541667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.1388777E-01 (-0.1644362E-01) number of electron 560.0000002 magnetization augmentation part 35.0955833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9540 0.9540 free energy = -0.676834429437E+03 energy without entropy= -0.676834429437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.7641592E-03 (-0.3318511E-03) number of electron 560.0000002 magnetization augmentation part 35.0907649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4889 1.0097 1.9680 free energy = -0.676833665278E+03 energy without entropy= -0.676833665278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.6250630E-05 (-0.2369957E-03) number of electron 560.0000002 magnetization augmentation part 35.0899922 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 2.2315 0.9750 0.9750 free energy = -0.676833659027E+03 energy without entropy= -0.676833659027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.7073468E-06 (-0.3649946E-04) number of electron 560.0000002 magnetization augmentation part 35.0916233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3582 2.4003 1.0967 1.0967 0.8393 free energy = -0.676833658320E+03 energy without entropy= -0.676833658320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.3276895E-05 (-0.1106129E-04) number of electron 560.0000002 magnetization augmentation part 35.0919403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3098 2.4239 1.1003 1.1003 0.9622 0.9622 free energy = -0.676833661596E+03 energy without entropy= -0.676833661596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.3782661E-05 (-0.7453858E-06) number of electron 560.0000002 magnetization augmentation part 35.0919403 magnetization free energy = -0.676833657814E+03 energy without entropy= -0.676833657814E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9815 2 -34.9815 3 -34.7713 4 -34.7713 5 -34.4234 6 -34.4234 7 -34.4234 8 -34.4234 9 -38.3490 10 -39.0732 11 -38.3803 12 -38.3803 13 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1.44691 6.71151 0.058612 0.069046 -0.001667 18.92292 1.44691 2.40886 -0.058612 0.069046 0.001667 9.20366 6.44279 2.45554 -0.058612 -0.069046 0.001667 9.39267 6.44279 6.75819 0.058612 -0.069046 -0.001667 3.65505 1.95072 3.03479 -0.000226 0.029695 -0.017310 14.94128 1.95072 6.17894 0.000226 0.029695 0.017310 24.66054 5.93897 6.13226 0.000226 -0.029695 0.017310 13.37431 5.93897 2.98811 -0.000226 -0.029695 -0.017310 22.12658 3.11755 2.57678 -0.008327 0.015753 0.004166 15.90826 3.11755 6.54359 0.008327 0.015753 -0.004166 6.18900 4.77214 6.59027 0.008327 -0.015753 -0.004166 12.40732 4.77214 2.62346 -0.008327 -0.015753 0.004166 13.00290 0.00000 7.68566 -0.082004 -0.000000 0.011400 5.59342 0.00000 1.52807 0.082004 -0.000000 -0.011400 11.95561 0.00000 8.90565 0.045749 -0.000000 0.012178 6.64072 0.00000 0.30808 -0.045749 -0.000000 -0.012178 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0600966976 eV energy without entropy= -690.0600966976 energy(sigma->0) = -690.06009670 d Force = 0.1205485E-01[ 0.738E-02, 0.167E-01] d Energy = 0.1196572E-01 0.891E-04 d Force = 0.3606620E+01[ 0.365E+01, 0.356E+01] d Ewald = 0.8998890E+00 0.271E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.5781861E-01 (-0.2938995E+01) number of electron 559.9999988 magnetization augmentation part 35.1114110 magnetization free energy = -0.676775842987E+03 energy without entropy= -0.676775842987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.5600635E-01 (-0.6607459E-01) number of electron 559.9999988 magnetization augmentation part 35.0912201 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9445 0.9445 free energy = -0.676831849341E+03 energy without entropy= -0.676831849341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.3149990E-02 (-0.1347040E-02) number of electron 559.9999988 magnetization augmentation part 35.0799113 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4760 1.0127 1.9393 free energy = -0.676828699350E+03 energy without entropy= -0.676828699350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.6138456E-04 (-0.9564581E-03) number of electron 559.9999988 magnetization augmentation part 35.0774702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3955 2.2345 0.9760 0.9760 free energy = -0.676828637966E+03 energy without entropy= -0.676828637966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.1383196E-04 (-0.1466521E-03) number of electron 559.9999988 magnetization augmentation part 35.0809300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3591 2.4084 1.0954 1.0954 0.8374 free energy = -0.676828651798E+03 energy without entropy= -0.676828651798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1896891E-04 (-0.4335755E-04) number of electron 559.9999988 magnetization augmentation part 35.0815956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3102 2.4284 1.1066 1.1066 0.9546 0.9546 free energy = -0.676828670767E+03 energy without entropy= -0.676828670767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) : 0.1210792E-04 (-0.3525893E-05) number of electron 559.9999988 magnetization augmentation part 35.0821649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3796 2.5977 1.4048 1.4048 0.8512 1.0096 1.0096 free energy = -0.676828658659E+03 energy without entropy= -0.676828658659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) : 0.2117806E-05 (-0.1199010E-05) number of electron 559.9999988 magnetization augmentation part 35.0821649 magnetization free energy = -0.676828656541E+03 energy without entropy= -0.676828656541E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.0005 2 -35.0005 3 -34.7761 4 -34.7761 5 -34.4329 6 -34.4329 7 -34.4329 8 -34.4329 9 -38.3853 10 -39.0466 11 -38.3820 12 -38.3820 13 -38.4090 14 -38.4090 15 -38.4090 16 -38.4090 17 -94.7114 18 -94.7114 19 -94.7114 20 -94.7114 21 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energy without entropy= -690.0545668226 energy(sigma->0) = -690.05456682 d Force =-0.3587795E-02[-0.219E-01, 0.148E-01] d Energy =-0.5529875E-02 0.194E-02 d Force = 0.7502192E+01[ 0.769E+01, 0.731E+01] d Ewald = 0.2098846E+01 0.540E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1372350E-01 (-0.1223216E+01) number of electron 560.0000001 magnetization augmentation part 35.0732780 magnetization free energy = -0.676814935161E+03 energy without entropy= -0.676814935161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.2263193E-01 (-0.2708274E-01) number of electron 560.0000001 magnetization augmentation part 35.0882854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9650 0.9650 free energy = -0.676837567096E+03 energy without entropy= -0.676837567096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.1221725E-02 (-0.5358994E-03) number of electron 560.0000001 magnetization augmentation part 35.0918383 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4885 1.0129 1.9641 free energy = -0.676836345371E+03 energy without entropy= -0.676836345371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.2933491E-05 (-0.3771064E-03) number of electron 560.0000001 magnetization augmentation part 35.0915625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3857 2.2234 0.9668 0.9668 free energy = -0.676836342437E+03 energy without entropy= -0.676836342437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.1766244E-04 (-0.5707006E-04) number of electron 560.0000001 magnetization augmentation part 35.0898791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3492 2.3551 1.0993 1.0993 0.8432 free energy = -0.676836360100E+03 energy without entropy= -0.676836360100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1189405E-04 (-0.1760350E-04) number of electron 560.0000001 magnetization augmentation part 35.0894695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3227 2.4075 1.1300 1.1300 0.9729 0.9729 free energy = -0.676836371994E+03 energy without entropy= -0.676836371994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5664 total energy-change (2. order) : 0.8273637E-06 (-0.1292440E-05) number of electron 560.0000001 magnetization augmentation part 35.0894695 magnetization free energy = -0.676836371166E+03 energy without entropy= -0.676836371166E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9887 2 -34.9887 3 -34.7727 4 -34.7727 5 -34.4271 6 -34.4271 7 -34.4271 8 -34.4271 9 -38.3631 10 -39.0627 11 -38.3803 12 -38.3803 13 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---------------------------------------- Number of pair interactions contributing to vdW energy: 3123460 Edisp (eV): -13.22625 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1209.86735 1209.86735 1209.86735 Ewald -5764.93684 -8316.82761 -7678.71854 0.00000 -0.00000 370.23578 Hartree 5515.32066 3835.07175 4154.18440 0.00001 -0.00019 315.70148 E(xc) -2512.70085 -2517.32168 -2514.62033 0.00025 0.00001 0.96644 Local -8098.62512 -4046.76562 -4869.20949 0.00189 0.00029 -695.46033 n-local -693.22307 -701.81024 -697.88661 0.01433 -0.00722 -2.43435 augment 156.70726 167.79028 158.17183 -0.00023 0.00021 2.06446 Kinetic 10199.60253 10384.63377 10250.72398 0.04898 -0.00368 8.35594 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.31917 -14.63615 -13.72225 -0.00000 0.00000 0.48693 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0626176451 eV energy without entropy= -690.0626176451 energy(sigma->0) = -690.06261765 d Force = 0.6454597E-02[-0.124E-02, 0.141E-01] d Energy = 0.8050823E-02-0.160E-02 d Force =-0.4877681E+01[-0.480E+01,-0.496E+01] d Ewald =-0.1396758E+01-0.348E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.5330454E-03 (-0.1649918E+00) number of electron 559.9999997 magnetization augmentation part 35.0888460 magnetization free energy = -0.676836905039E+03 energy without entropy= -0.676836905039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.3291081E-02 (-0.3927191E-02) number of electron 559.9999997 magnetization augmentation part 35.0913817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9467 0.9467 free energy = -0.676840196120E+03 energy without entropy= -0.676840196120E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9120 total energy-change (2. order) : 0.2044013E-03 (-0.8675934E-04) number of electron 559.9999997 magnetization augmentation part 35.0921273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4282 1.0811 1.7753 free energy = -0.676839991718E+03 energy without entropy= -0.676839991718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.1368338E-04 (-0.6203128E-04) number of electron 559.9999997 magnetization augmentation part 35.0918205 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4412 2.3346 0.9945 0.9945 free energy = -0.676839978035E+03 energy without entropy= -0.676839978035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.8331335E-06 (-0.9809985E-05) number of electron 559.9999997 magnetization augmentation part 35.0918205 magnetization free energy = -0.676839978868E+03 energy without entropy= -0.676839978868E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9887 2 -34.9887 3 -34.7713 4 -34.7713 5 -34.4283 6 -34.4283 7 -34.4283 8 -34.4283 9 -38.3407 10 -39.0620 11 -38.3847 12 -38.3847 13 -38.4084 14 -38.4083 15 -38.4084 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3.78767 3.89821 0.033712 0.026755 0.015102 20.33835 5.06915 6.06166 0.028434 -0.016765 -0.046784 17.70402 5.06915 3.06849 -0.028434 -0.016765 0.046784 7.98327 2.81868 3.11344 -0.028434 0.016765 0.046784 10.61759 2.81868 6.10661 0.028434 0.016765 -0.046784 20.45438 6.50978 4.09104 0.001445 0.053857 0.008771 17.58799 6.50978 5.03911 -0.001445 0.053857 -0.008771 7.86724 1.37805 5.08406 -0.001445 -0.053857 -0.008771 10.73362 1.37805 4.13599 0.001445 -0.053857 0.008771 19.98869 1.37841 8.80290 0.015067 -0.011029 -0.003166 18.05368 1.37841 0.32725 -0.015067 -0.011029 0.003166 8.33292 6.50941 0.37220 -0.015067 0.011029 0.003166 10.26794 6.50941 8.84785 0.015067 0.011029 -0.003166 20.81756 2.86836 1.42061 0.064222 0.009082 -0.000674 17.22481 2.86836 7.70954 -0.064222 0.009082 0.000674 7.50406 5.01947 7.75449 -0.064222 -0.009082 0.000674 11.09680 5.01947 1.46556 0.064222 -0.009082 -0.000674 22.39255 5.32348 4.81062 -0.025785 0.023105 0.038883 15.64983 5.32348 4.31954 0.025785 0.023105 -0.038883 5.92907 2.56435 4.36449 0.025785 -0.023105 -0.038883 12.67179 2.56435 4.85557 -0.025785 -0.023105 0.038883 3.37077 2.63224 0.12296 -0.030820 0.008690 -0.008233 15.23009 2.63224 9.09710 0.030820 0.008690 0.008233 24.95085 5.25559 9.05214 0.030820 -0.008690 0.008233 13.09152 5.25559 0.07801 -0.030820 -0.008690 -0.008233 0.77829 0.00000 2.09119 -0.002024 -0.000000 -0.032403 17.82257 0.00000 7.12886 0.002024 -0.000000 0.032403 9.88245 0.00000 6.54186 -0.068716 -0.000000 -0.014056 8.71841 0.00000 2.67819 0.068716 -0.000000 0.014056 3.44509 2.73671 6.00016 -0.019430 -0.029670 0.000562 15.15577 2.73671 3.21990 0.019430 -0.029670 -0.000562 24.87652 5.15111 3.17495 0.019430 0.029670 -0.000562 13.16585 5.15111 5.95520 -0.019430 0.029670 0.000562 19.94554 5.75438 1.51259 -0.035536 -0.006560 -0.045494 18.09683 5.75438 7.61756 0.035536 -0.006560 0.045494 8.37608 2.13345 7.66251 0.035536 0.006560 0.045494 10.22478 2.13345 1.55754 -0.035536 0.006560 -0.045494 19.32639 2.14744 6.06009 -0.020800 0.034165 0.001712 18.71598 2.14744 3.07007 0.020800 0.034165 -0.001712 8.99522 5.74038 3.11502 0.020800 -0.034165 -0.001712 9.60564 5.74038 6.10504 -0.020800 -0.034165 0.001712 3.54325 2.92804 3.13431 0.003640 0.020009 -0.019948 15.05761 2.92804 6.08574 -0.003640 0.020009 0.019948 24.77837 4.95979 6.04079 -0.003640 -0.020009 0.019948 13.26400 4.95979 3.08936 0.003640 -0.020009 -0.019948 12.04054 0.00000 7.93849 -0.086564 -0.000000 -0.021120 6.56032 0.00000 1.28156 0.086564 -0.000000 0.021120 1.74467 0.00000 1.86564 0.005037 -0.000000 0.114995 16.85619 0.00000 7.35441 -0.005037 -0.000000 -0.114995 0.81508 0.00000 3.07379 -0.030267 -0.000000 -0.028097 17.78578 0.00000 6.14627 0.030267 -0.000000 0.028097 10.78782 0.00000 6.96708 -0.029294 -0.000000 0.021694 7.81304 0.00000 2.25297 0.029294 -0.000000 -0.021694 9.27593 0.00000 7.30043 -0.025615 -0.000000 0.062514 9.32493 0.00000 1.91962 0.025615 -0.000000 -0.062514 4.07562 2.39770 6.70977 0.007494 -0.000260 0.011050 14.52524 2.39770 2.51028 -0.007494 -0.000260 -0.011050 24.24600 5.49013 2.46533 -0.007494 0.000260 -0.011050 13.79638 5.49013 6.66482 0.007494 0.000260 0.011050 2.93727 1.95304 5.68089 -0.011106 0.007471 -0.016570 15.66359 1.95304 3.53916 0.011106 0.007471 0.016570 25.38434 5.93479 3.49421 0.011106 -0.007471 0.016570 12.65803 5.93479 5.63594 -0.011106 -0.007471 -0.016570 20.82235 5.67104 1.06899 -0.008988 0.014430 -0.015032 17.22002 5.67104 8.06116 0.008988 0.014430 0.015032 7.49926 2.21678 8.10612 0.008988 -0.014430 0.015032 11.10160 2.21678 1.11394 -0.008988 -0.014430 -0.015032 20.16859 6.19062 2.37408 0.011087 0.013802 -0.048334 17.87378 6.19062 6.75607 -0.011087 0.013802 0.048334 8.15302 1.69721 6.80103 -0.011087 -0.013802 0.048334 10.44784 1.69721 2.41903 0.011087 -0.013802 -0.048334 20.08605 1.82953 5.53462 -0.011881 0.017458 -0.020179 17.95632 1.82953 3.59553 0.011881 0.017458 0.020179 8.23556 6.05829 3.64048 0.011881 -0.017458 0.020179 10.36530 6.05829 5.57957 -0.011881 -0.017458 -0.020179 19.12371 1.45074 6.71591 0.049715 0.021299 0.042581 18.91866 1.45074 2.41424 -0.049715 0.021299 -0.042581 9.19790 6.43708 2.45919 -0.049715 -0.021299 -0.042581 9.40296 6.43708 6.76086 0.049715 -0.021299 0.042581 3.65731 1.95124 3.03321 -0.013475 0.003578 -0.026884 14.94355 1.95124 6.18684 0.013475 0.003578 0.026884 24.66431 5.93659 6.14189 0.013475 -0.003578 0.026884 13.37806 5.93659 2.98826 -0.013475 -0.003578 -0.026884 22.13116 3.12073 2.58165 -0.013552 -0.001693 0.001495 15.91121 3.12073 6.54850 0.013552 -0.001693 -0.001495 6.19045 4.76709 6.59345 0.013552 0.001693 -0.001495 12.41041 4.76709 2.62660 -0.013552 0.001693 0.001495 13.00437 0.00000 7.69590 -0.007914 -0.000000 -0.003168 5.59649 0.00000 1.52416 0.007914 -0.000000 0.003168 11.96000 0.00000 8.91649 0.048791 -0.000000 0.006286 6.64086 0.00000 0.30356 -0.048791 -0.000000 -0.006286 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0694837068 eV energy without entropy= -690.0694837068 energy(sigma->0) = -690.06948371 d Force = 0.6931595E-02[ 0.449E-02, 0.938E-02] d Energy = 0.6866062E-02 0.655E-04 d Force =-0.3406397E+00[-0.340E+00,-0.342E+00] d Ewald = 0.3079793E+00-0.649E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006866 1 .order -0.006880 -0.009353 -0.004406 (g-gl).g = 0.304E-01 g.g = 0.312E-01 gl.gl = 0.460E-01 g(Force) = 0.300E-01 g(Stress)= 0.118E-02 ortho = 0.256E-03 gamma = 0.66015 trial = 0.29844 opt step = 0.56423 (harmonic = 0.56423) maximal distance =0.01177435 next E = -690.071459 (d E = -0.00884) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.3432755E-02 (-0.1309926E+00) number of electron 559.9999991 magnetization augmentation part 35.0914121 magnetization free energy = -0.676836545280E+03 energy without entropy= -0.676836545280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.2665509E-02 (-0.3150562E-02) number of electron 559.9999991 magnetization augmentation part 35.0936512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9468 0.9468 free energy = -0.676839210789E+03 energy without entropy= -0.676839210789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9088 total energy-change (2. order) : 0.1523217E-03 (-0.6775940E-04) number of electron 559.9999991 magnetization augmentation part 35.0943169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4356 1.0740 1.7973 free energy = -0.676839058468E+03 energy without entropy= -0.676839058468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) : 0.6069531E-05 (-0.4902640E-04) number of electron 559.9999991 magnetization augmentation part 35.0940481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 2.3484 0.9956 0.9956 free energy = -0.676839052398E+03 energy without entropy= -0.676839052398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.6632326E-06 (-0.7846484E-05) number of electron 559.9999991 magnetization augmentation part 35.0940481 magnetization free energy = -0.676839053061E+03 energy without entropy= -0.676839053061E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9886 2 -34.9886 3 -34.7698 4 -34.7698 5 -34.4297 6 -34.4297 7 -34.4297 8 -34.4297 9 -38.3202 10 -39.0608 11 -38.3885 12 -38.3885 13 -38.4115 14 -38.4115 15 -38.4115 16 -38.4115 17 -94.7072 18 -94.7072 19 -94.7072 20 -94.7072 21 -94.4766 22 -94.4766 23 -94.4766 24 -94.4766 25 -93.5694 26 -93.5694 27 -93.3707 28 -93.3707 29 -92.8839 30 -92.8839 31 -92.8839 32 -92.8839 33 -74.0918 34 -74.0918 35 -74.0918 36 -74.0918 37 -74.2040 38 -74.2041 39 -74.2040 40 -74.2041 41 -74.2669 42 -74.2669 43 -74.2669 44 -74.2669 45 -74.4183 46 -74.4183 47 -74.4183 48 -74.4183 49 -74.2604 50 -74.2604 51 -74.2604 52 -74.2604 53 -74.1753 54 -74.1753 55 -74.1753 56 -74.1753 57 -74.3732 58 -74.3732 59 -74.3732 60 -74.3732 61 -73.8409 62 -73.8409 63 -73.8409 64 -73.8409 65 -75.2384 66 -75.2384 67 -74.2529 68 -74.2529 69 -74.7507 70 -74.7507 71 -74.7507 72 -74.7507 73 -74.3373 74 -74.3373 75 -74.3373 76 -74.3373 77 -74.7560 78 -74.7560 79 -74.7560 80 -74.7560 81 -74.6039 82 -74.6039 83 -74.6039 84 -74.6039 85 -74.6099 86 -74.6099 87 -38.5287 88 -38.5287 89 -38.9046 90 -38.9046 91 -37.3732 92 -37.3732 93 -38.3009 94 -38.3009 95 -37.8138 96 -37.8137 97 -37.8138 98 -37.8137 99 -38.3594 100 -38.3594 101 -38.3594 102 -38.3594 103 -37.7958 104 -37.7958 105 -37.7958 106 -37.7958 107 -37.8815 108 -37.8815 109 -37.8815 110 -37.8815 111 -38.4041 112 -38.4042 113 -38.4041 114 -38.4042 115 -38.4323 116 -38.4323 117 -38.4323 118 -38.4323 119 -38.1458 120 -38.1458 121 -38.1458 122 -38.1458 123 -37.8328 124 -37.8329 125 -37.8328 126 -37.8329 127 -38.0866 128 -38.0866 129 -38.2095 130 -38.2095 E-fermi : 0.1936 XC(G=0): -8.8763 alpha+bet : -8.2560 Fermi energy: 0.1936068848 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7230 2.00000 2 -27.7230 2.00000 3 -27.5149 2.00000 4 -27.5149 2.00000 5 -27.1779 2.00000 6 -27.1777 2.00000 7 -27.1705 2.00000 8 -27.1703 2.00000 9 -23.2544 2.00000 10 -23.2426 2.00000 11 -23.1849 2.00000 12 -23.1815 2.00000 13 -23.0013 2.00000 14 -22.9918 2.00000 15 -22.9300 2.00000 16 -22.9227 2.00000 17 -19.9760 2.00000 18 -19.9533 2.00000 19 -19.5075 2.00000 20 -19.5055 2.00000 21 -19.4908 2.00000 22 -19.4486 2.00000 23 -19.4351 2.00000 24 -19.4340 2.00000 25 -19.4268 2.00000 26 -19.3900 2.00000 27 -19.3689 2.00000 28 -19.3658 2.00000 29 -19.3217 2.00000 30 -19.3043 2.00000 31 -19.2494 2.00000 32 -19.2483 2.00000 33 -19.2450 2.00000 34 -19.2197 2.00000 35 -19.2135 2.00000 36 -19.1775 2.00000 37 -19.0637 2.00000 38 -19.0377 2.00000 39 -18.9976 2.00000 40 -18.9806 2.00000 41 -18.9578 2.00000 42 -18.9358 2.00000 43 -18.9293 2.00000 44 -18.9106 2.00000 45 -18.8917 2.00000 46 -18.8669 2.00000 47 -18.8492 2.00000 48 -18.8399 2.00000 49 -18.7719 2.00000 50 -18.7702 2.00000 51 -18.7582 2.00000 52 -18.7418 2.00000 53 -18.7350 2.00000 54 -18.7333 2.00000 55 -18.7037 2.00000 56 -18.6932 2.00000 57 -18.6827 2.00000 58 -18.6788 2.00000 59 -18.6588 2.00000 60 -18.6346 2.00000 61 -18.6055 2.00000 62 -18.5818 2.00000 63 -13.2981 2.00000 64 -13.2953 2.00000 65 -12.9497 2.00000 66 -12.9496 2.00000 67 -12.7051 2.00000 68 -12.7018 2.00000 69 -12.5676 2.00000 70 -12.5649 2.00000 71 -11.2701 2.00000 72 -11.2701 2.00000 73 -11.2311 2.00000 74 -11.2285 2.00000 75 -11.1996 2.00000 76 -11.1996 2.00000 77 -11.0699 2.00000 78 -11.0697 2.00000 79 -11.0139 2.00000 80 -11.0094 2.00000 81 -11.0049 2.00000 82 -11.0040 2.00000 83 -10.7838 2.00000 84 -10.7729 2.00000 85 -10.7462 2.00000 86 -10.7364 2.00000 87 -10.7138 2.00000 88 -10.7106 2.00000 89 -10.6938 2.00000 90 -10.6881 2.00000 91 -10.6873 2.00000 92 -10.6826 2.00000 93 -10.6720 2.00000 94 -10.6713 2.00000 95 -9.2429 2.00000 96 -9.0458 2.00000 97 -9.0329 2.00000 98 -8.9108 2.00000 99 -8.8280 2.00000 100 -8.6076 2.00000 101 -8.5811 2.00000 102 -8.4261 2.00000 103 -7.9044 2.00000 104 -7.8355 2.00000 105 -7.5429 2.00000 106 -7.4924 2.00000 107 -7.3861 2.00000 108 -7.3728 2.00000 109 -7.3724 2.00000 110 -7.3303 2.00000 111 -7.3127 2.00000 112 -7.2705 2.00000 113 -7.2560 2.00000 114 -7.2183 2.00000 115 -7.2046 2.00000 116 -7.1968 2.00000 117 -7.1737 2.00000 118 -7.1220 2.00000 119 -7.0829 2.00000 120 -7.0528 2.00000 121 -6.9772 2.00000 122 -6.9682 2.00000 123 -6.8578 2.00000 124 -6.7699 2.00000 125 -6.7672 2.00000 126 -6.7155 2.00000 127 -6.6555 2.00000 128 -6.5988 2.00000 129 -6.5741 2.00000 130 -6.5104 2.00000 131 -6.3891 2.00000 132 -6.3776 2.00000 133 -6.3759 2.00000 134 -6.3754 2.00000 135 -6.3018 2.00000 136 -6.2381 2.00000 137 -6.1742 2.00000 138 -6.1656 2.00000 139 -6.0778 2.00000 140 -5.9970 2.00000 141 -5.9735 2.00000 142 -5.9351 2.00000 143 -5.8420 2.00000 144 -5.8279 2.00000 145 -5.7653 2.00000 146 -5.7501 2.00000 147 -5.5471 2.00000 148 -5.5014 2.00000 149 -5.0539 2.00000 150 -5.0249 2.00000 151 -5.0078 2.00000 152 -4.9750 2.00000 153 -4.8459 2.00000 154 -4.8389 2.00000 155 -4.6710 2.00000 156 -4.5752 2.00000 157 -4.5433 2.00000 158 -4.4062 2.00000 159 -4.3950 2.00000 160 -4.3451 2.00000 161 -4.2877 2.00000 162 -4.1610 2.00000 163 -4.1326 2.00000 164 -4.0970 2.00000 165 -4.0086 2.00000 166 -4.0047 2.00000 167 -3.7791 2.00000 168 -3.7702 2.00000 169 -3.5248 2.00000 170 -3.4451 2.00000 171 -3.4444 2.00000 172 -3.4353 2.00000 173 -3.3479 2.00000 174 -3.3285 2.00000 175 -3.2929 2.00000 176 -3.2457 2.00000 177 -3.2250 2.00000 178 -3.2210 2.00000 179 -3.1938 2.00000 180 -3.1364 2.00000 181 -3.1122 2.00000 182 -3.1033 2.00000 183 -3.0760 2.00000 184 -3.0342 2.00000 185 -3.0322 2.00000 186 -3.0164 2.00000 187 -2.9565 2.00000 188 -2.9251 2.00000 189 -2.8718 2.00000 190 -2.8702 2.00000 191 -2.8355 2.00000 192 -2.7806 2.00000 193 -2.7189 2.00000 194 -2.7004 2.00000 195 -2.6839 2.00000 196 -2.6572 2.00000 197 -2.6501 2.00000 198 -2.6001 2.00000 199 -2.5552 2.00000 200 -2.5529 2.00000 201 -2.4941 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-0.031095 0.005152 -0.010040 13.00342 0.00000 7.69888 0.029092 0.000000 -0.016881 5.59748 0.00000 1.52258 -0.029092 -0.000000 0.016881 11.96093 0.00000 8.91977 0.045914 0.000000 -0.018133 6.63997 0.00000 0.30169 -0.045914 -0.000000 0.018133 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0714692042 eV energy without entropy= -690.0714692042 energy(sigma->0) = -690.07146920 d Force = 0.2085775E-02[ 0.176E-03, 0.400E-02] d Energy = 0.1985497E-02 0.100E-03 d Force =-0.3015444E+00[-0.301E+00,-0.302E+00] d Ewald = 0.2763653E+00-0.578E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.6365497E-03 (-0.2134311E+00) number of electron 559.9999979 magnetization augmentation part 35.0841958 magnetization free energy = -0.676838415848E+03 energy without entropy= -0.676838415848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.3607853E-02 (-0.4728743E-02) number of electron 559.9999979 magnetization augmentation part 35.0930097 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9577 0.9577 free energy = -0.676842023701E+03 energy without entropy= -0.676842023701E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.1915981E-03 (-0.1187678E-03) number of electron 559.9999979 magnetization augmentation part 35.0953613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 1.0268 1.8534 free energy = -0.676841832103E+03 energy without entropy= -0.676841832103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.1039162E-04 (-0.6318296E-04) number of electron 559.9999979 magnetization augmentation part 35.0942173 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 2.2607 0.9232 0.9232 free energy = -0.676841821712E+03 energy without entropy= -0.676841821712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8896 total energy-change (2. order) :-0.6217582E-05 (-0.9369653E-05) number of electron 559.9999979 magnetization augmentation part 35.0942173 magnetization free energy = -0.676841827929E+03 energy without entropy= -0.676841827929E+03 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----------------------------------------------------------------------------------------------- -.260E-10 -.364E-10 0.228E-10 0.338E-12 0.509E-12 -.639E-12 0.346E-13 0.377E-14 -.266E-13 -.966E-12 -.120E-10 0.564E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.22214 0.00000 3.90973 0.003468 0.000000 0.032418 5.37487 0.00000 5.31081 -0.003468 0.000000 -0.032418 2.88986 0.00000 8.41797 -0.012170 0.000000 0.011453 15.70714 0.00000 0.80257 0.012170 0.000000 -0.011453 22.50799 4.92540 7.76206 0.046885 -0.006483 -0.012695 15.52613 4.92540 1.36935 -0.046885 -0.006483 0.012695 5.80757 2.96164 1.41392 -0.046885 0.006483 0.012695 12.78944 2.96164 7.80663 0.046885 0.006483 -0.012695 9.29850 0.00000 4.61027 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.43923 3.94352 4.63255 0.000000 0.000000 -0.000000 14.15778 3.94352 4.58799 0.000000 0.000000 -0.000000 19.22779 3.95175 2.23200 0.004932 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-0.032825 0.007130 -0.013461 12.99997 0.00000 7.70012 -0.027102 0.000000 -0.016689 5.59703 0.00000 1.52043 0.027102 0.000000 0.016689 11.95999 0.00000 8.92127 0.029253 0.000000 -0.009822 6.63702 0.00000 0.29927 -0.029253 0.000000 0.009822 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0794239857 eV energy without entropy= -690.0794239857 energy(sigma->0) = -690.07942399 d Force = 0.7710145E-02[ 0.631E-02, 0.911E-02] d Energy = 0.7954781E-02-0.245E-03 d Force = 0.1412760E+01[ 0.143E+01, 0.139E+01] d Ewald = 0.3197524E+01-0.178E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007955 1 .order -0.007981 -0.009433 -0.006529 (g-gl).g = 0.270E-01 g.g = 0.266E-01 gl.gl = 0.312E-01 g(Force) = 0.253E-01 g(Stress)= 0.131E-02 ortho = 0.227E-03 gamma = 0.86776 trial = 0.35159 opt step = 1.14216 (harmonic = 1.14216) maximal distance =0.02169137 next E = -690.086791 (d E = -0.01532) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.2165320E-01 (-0.1079567E+01) number of electron 559.9999943 magnetization augmentation part 35.0716490 magnetization free energy = -0.676820168513E+03 energy without entropy= -0.676820168513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.1829105E-01 (-0.2413409E-01) number of electron 559.9999943 magnetization augmentation part 35.0920043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9576 0.9576 free energy = -0.676838459563E+03 energy without entropy= -0.676838459563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.9954672E-03 (-0.6089240E-03) number of electron 559.9999943 magnetization augmentation part 35.0965669 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4363 1.0248 1.8478 free energy = -0.676837464096E+03 energy without entropy= -0.676837464096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.6971187E-04 (-0.3278634E-03) number of electron 559.9999943 magnetization augmentation part 35.0936954 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 2.2524 0.9193 0.9193 free energy = -0.676837394384E+03 energy without entropy= -0.676837394384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8896 total energy-change (2. order) :-0.2316809E-04 (-0.4856342E-04) number of electron 559.9999943 magnetization augmentation part 35.0928826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3195 2.3654 1.0389 1.0389 0.8348 free energy = -0.676837417552E+03 energy without entropy= -0.676837417552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.6192691E-05 (-0.1872543E-04) number of electron 559.9999943 magnetization augmentation part 35.0931548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3047 2.4212 1.1618 1.1618 0.8894 0.8894 free energy = -0.676837423745E+03 energy without entropy= -0.676837423745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) : 0.1157357E-05 (-0.1678230E-05) number of electron 559.9999943 magnetization augmentation part 35.0931548 magnetization free energy = -0.676837422588E+03 energy without entropy= -0.676837422588E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9834 2 -34.9834 3 -34.7602 4 -34.7602 5 -34.4131 6 -34.4131 7 -34.4131 8 -34.4131 9 -38.3043 10 -39.0386 11 -38.3793 12 -38.3793 13 -38.4077 14 -38.4077 15 -38.4077 16 -38.4077 17 -94.6966 18 -94.6966 19 -94.6966 20 -94.6966 21 -94.4684 22 -94.4684 23 -94.4684 24 -94.4684 25 -93.5690 26 -93.5690 27 -93.3668 28 -93.3668 29 -92.8690 30 -92.8690 31 -92.8690 32 -92.8690 33 -74.0729 34 -74.0729 35 -74.0729 36 -74.0729 37 -74.2227 38 -74.2227 39 -74.2227 40 -74.2227 41 -74.2293 42 -74.2293 43 -74.2293 44 -74.2293 45 -74.4371 46 -74.4371 47 -74.4371 48 -74.4371 49 -74.2762 50 -74.2762 51 -74.2762 52 -74.2762 53 -74.1804 54 -74.1804 55 -74.1804 56 -74.1804 57 -74.3404 58 -74.3404 59 -74.3404 60 -74.3404 61 -73.8234 62 -73.8234 63 -73.8234 64 -73.8234 65 -75.2414 66 -75.2414 67 -74.2280 68 -74.2280 69 -74.7246 70 -74.7246 71 -74.7246 72 -74.7246 73 -74.3547 74 -74.3547 75 -74.3547 76 -74.3547 77 -74.7748 78 -74.7748 79 -74.7748 80 -74.7748 81 -74.5986 82 -74.5986 83 -74.5986 84 -74.5986 85 -74.5858 86 -74.5858 87 -38.5681 88 -38.5681 89 -38.8919 90 -38.8919 91 -37.3366 92 -37.3366 93 -38.2626 94 -38.2626 95 -37.7917 96 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19.12760 1.45872 6.71727 0.063106 0.085788 -0.003531 18.88901 1.45872 2.41133 -0.063106 0.085788 0.003531 9.17484 6.42800 2.45627 -0.063106 -0.085788 0.003531 9.41342 6.42800 6.76221 0.063106 -0.085788 -0.003531 3.65539 1.95262 3.02492 -0.030119 0.052510 -0.024599 14.93287 1.95262 6.19356 0.030119 0.052510 0.024599 24.64705 5.93411 6.14862 0.030119 -0.052510 0.024599 13.36956 5.93411 2.97998 -0.030119 -0.052510 -0.024599 22.11582 3.12647 2.58129 -0.036085 -0.011457 -0.021029 15.90079 3.12647 6.54730 0.036085 -0.011457 0.021029 6.18662 4.76026 6.59225 0.036085 0.011457 0.021029 12.40165 4.76026 2.62624 -0.036085 0.011457 -0.021029 12.99222 0.00000 7.70289 -0.150545 -0.000000 -0.017158 5.59604 0.00000 1.51559 0.150545 -0.000000 0.017158 11.95789 0.00000 8.92465 -0.007938 -0.000000 0.006370 6.63038 0.00000 0.29383 0.007938 -0.000000 -0.006370 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0866917213 eV energy without entropy= -690.0866917213 energy(sigma->0) = -690.08669172 d Force = 0.7068112E-02[-0.608E-04, 0.142E-01] d Energy = 0.7267736E-02-0.200E-03 d Force = 0.3326017E+01[ 0.343E+01, 0.322E+01] d Ewald = 0.7343821E+01-0.402E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.6426555E-03 (-0.1097378E+00) number of electron 559.9999931 magnetization augmentation part 35.0850582 magnetization free energy = -0.676838066401E+03 energy without entropy= -0.676838066401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.1990179E-02 (-0.2519222E-02) number of electron 559.9999931 magnetization augmentation part 35.0927467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9752 0.9752 free energy = -0.676840056579E+03 energy without entropy= -0.676840056579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9088 total energy-change (2. order) : 0.9958178E-04 (-0.5946376E-04) number of electron 559.9999931 magnetization augmentation part 35.0931734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 1.0831 1.7166 free energy = -0.676839956997E+03 energy without entropy= -0.676839956997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.2849934E-05 (-0.2996584E-04) number of electron 559.9999931 magnetization augmentation part 35.0920308 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 2.2222 1.0017 1.0017 free energy = -0.676839959847E+03 energy without entropy= -0.676839959847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.5418333E-05 (-0.4247020E-05) number of electron 559.9999931 magnetization augmentation part 35.0920308 magnetization free energy = -0.676839965266E+03 energy without entropy= -0.676839965266E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9824 2 -34.9824 3 -34.7554 4 -34.7554 5 -34.4110 6 -34.4110 7 -34.4110 8 -34.4110 9 -38.3013 10 -39.0256 11 -38.3809 12 -38.3809 13 -38.4077 14 -38.4077 15 -38.4077 16 -38.4077 17 -94.6950 18 -94.6950 19 -94.6950 20 -94.6950 21 -94.4710 22 -94.4710 23 -94.4710 24 -94.4710 25 -93.5649 26 -93.5649 27 -93.3641 28 -93.3641 29 -92.8652 30 -92.8652 31 -92.8652 32 -92.8652 33 -74.0811 34 -74.0811 35 -74.0811 36 -74.0811 37 -74.2160 38 -74.2160 39 -74.2160 40 -74.2160 41 -74.2315 42 -74.2315 43 -74.2315 44 -74.2315 45 -74.4351 46 -74.4351 47 -74.4351 48 -74.4351 49 -74.2735 50 -74.2735 51 -74.2735 52 -74.2735 53 -74.1804 54 -74.1804 55 -74.1804 56 -74.1804 57 -74.3420 58 -74.3420 59 -74.3420 60 -74.3420 61 -73.8217 62 -73.8218 63 -73.8217 64 -73.8218 65 -75.2340 66 -75.2340 67 -74.2295 68 -74.2295 69 -74.7205 70 -74.7205 71 -74.7205 72 -74.7205 73 -74.3597 74 -74.3597 75 -74.3597 76 -74.3597 77 -74.7766 78 -74.7766 79 -74.7766 80 -74.7766 81 -74.5968 82 -74.5968 83 -74.5968 84 -74.5968 85 -74.5805 86 -74.5805 87 -38.5606 88 -38.5606 89 -38.8951 90 -38.8951 91 -37.3502 92 -37.3502 93 -38.2737 94 -38.2737 95 -37.7918 96 -37.7917 97 -37.7918 98 -37.7917 99 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interactions contributing to vdW energy: 3127332 Edisp (eV): -13.25297 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1211.39356 1211.39356 1211.39356 Ewald -5800.63506 -8317.66998 -7658.34795 0.00000 -0.00000 376.26073 Hartree 5501.19488 3833.07884 4159.65288 -0.00008 -0.00018 313.13741 E(xc) -2512.93176 -2517.46228 -2514.70728 0.00025 0.00001 1.03700 Local -8055.21293 -4045.43764 -4892.12694 0.00206 0.00029 -695.80188 n-local -693.39451 -701.15396 -697.12533 0.01418 -0.00732 -2.36922 augment 157.05477 167.75055 157.90546 -0.00110 -0.00054 1.84069 Kinetic 10206.58110 10384.13918 10246.84263 0.04879 -0.00367 4.61494 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.29750 -14.67987 -13.74603 -0.00000 0.00000 0.48036 ------------------------------------------------------------------------------------- Total 0.75255 -0.04159 -0.25900 0.00000 0.00000 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9.41554 6.42596 6.76187 0.061865 -0.070610 0.011132 3.65460 1.95326 3.02281 -0.028640 0.047810 -0.023640 14.93082 1.95326 6.19399 0.028640 0.047810 0.023640 24.64377 5.93348 6.14852 0.028640 -0.047810 0.023640 13.36756 5.93348 2.97733 -0.028640 -0.047810 -0.023640 22.11249 3.12751 2.57973 -0.021223 -0.014733 -0.013738 15.89884 3.12751 6.54612 0.021223 -0.014733 0.013738 6.18589 4.75922 6.59160 0.021223 0.014733 0.013738 12.39953 4.75922 2.62520 -0.021223 0.014733 -0.013738 12.98854 0.00000 7.70299 -0.127902 0.000000 -0.027387 5.59688 0.00000 1.51381 0.127902 0.000000 0.027387 11.95707 0.00000 8.92514 -0.013561 0.000000 -0.003802 6.62835 0.00000 0.29166 0.013561 -0.000000 0.003802 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.0929361937 eV energy without entropy= -690.0929361937 energy(sigma->0) = -690.09293619 d Force = 0.6234049E-02[ 0.552E-02, 0.695E-02] d Energy = 0.6244472E-02-0.104E-04 d Force = 0.3819691E+01[ 0.383E+01, 0.381E+01] d Ewald = 0.5043945E+01-0.122E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006244 1 .order -0.006267 -0.007004 -0.005529 (g-gl).g = 0.477E-01 g.g = 0.473E-01 gl.gl = 0.266E-01 g(Force) = 0.467E-01 g(Stress)= 0.599E-03 ortho =-0.217E-03 gamma = 1.79227 trial = 0.14919 opt step = 0.59676 (harmonic = 0.70834) maximal distance =0.02070869 next E = -690.103319 (d E = -0.01663) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1826457E-01 (-0.9868291E+00) number of electron 559.9999907 magnetization augmentation part 35.0688696 magnetization free energy = -0.676821695273E+03 energy without entropy= -0.676821695273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.1789748E-01 (-0.2282486E-01) number of electron 559.9999907 magnetization augmentation part 35.0924621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9684 0.9684 free energy = -0.676839592750E+03 energy without entropy= -0.676839592750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9120 total energy-change (2. order) : 0.8905229E-03 (-0.5305346E-03) number of electron 559.9999907 magnetization augmentation part 35.0929702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4002 1.0801 1.7203 free energy = -0.676838702228E+03 energy without entropy= -0.676838702228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1384704E-04 (-0.2759064E-03) number of electron 559.9999907 magnetization augmentation part 35.0892305 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 2.2273 0.9971 0.9971 free energy = -0.676838716075E+03 energy without entropy= -0.676838716075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.3347306E-04 (-0.3943525E-04) number of electron 559.9999907 magnetization augmentation part 35.0890908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 2.4804 1.1027 1.1027 0.8350 free energy = -0.676838749548E+03 energy without entropy= -0.676838749548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1296763E-04 (-0.1122357E-04) number of electron 559.9999907 magnetization augmentation part 35.0892983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 2.6066 0.9505 0.9505 1.1557 1.1557 free energy = -0.676838762515E+03 energy without entropy= -0.676838762515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5728 total energy-change (2. order) : 0.1906548E-05 (-0.1032931E-05) number of electron 559.9999907 magnetization augmentation part 35.0892983 magnetization free energy = -0.676838760609E+03 energy without entropy= -0.676838760609E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9799 2 -34.9799 3 -34.7401 4 -34.7401 5 -34.4072 6 -34.4072 7 -34.4072 8 -34.4072 9 -38.2931 10 -38.9825 11 -38.3873 12 -38.3873 13 -38.4074 14 -38.4074 15 -38.4074 16 -38.4074 17 -94.6903 18 -94.6903 19 -94.6903 20 -94.6903 21 -94.4759 22 -94.4759 23 -94.4759 24 -94.4759 25 -93.5515 26 -93.5515 27 -93.3541 28 -93.3541 29 -92.8541 30 -92.8541 31 -92.8541 32 -92.8541 33 -74.1045 34 -74.1045 35 -74.1045 36 -74.1045 37 -74.1964 38 -74.1964 39 -74.1964 40 -74.1964 41 -74.2375 42 -74.2375 43 -74.2375 44 -74.2375 45 -74.4302 46 -74.4302 47 -74.4302 48 -74.4302 49 -74.2655 50 -74.2655 51 -74.2655 52 -74.2655 53 -74.1794 54 -74.1794 55 -74.1794 56 -74.1794 57 -74.3472 58 -74.3471 59 -74.3472 60 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0.006550 0.053347 0.039917 18.78418 3.95501 6.88779 -0.006550 0.053347 -0.039917 9.07488 3.93176 6.93486 -0.006550 -0.053347 -0.039917 9.50201 3.93176 2.27690 0.006550 -0.053347 0.039917 20.88726 5.22800 4.70464 -0.006318 -0.069592 -0.039725 17.10823 5.22800 4.41297 0.006318 -0.069592 0.039725 7.39893 2.65878 4.46004 0.006318 0.069592 0.039725 11.17796 2.65878 4.75171 -0.006318 0.069592 -0.039725 16.68299 2.68227 9.09316 -0.105387 -0.056681 -0.027544 21.31250 2.68227 0.02446 0.105387 -0.056681 0.027544 11.60320 5.20451 0.07152 0.105387 0.056681 0.027544 6.97369 5.20451 9.14023 -0.105387 0.056681 -0.027544 3.83042 0.00000 2.33158 0.004697 -0.000000 -0.001596 14.74647 0.00000 6.88017 -0.004697 -0.000000 0.001596 2.04349 0.00000 5.28396 -0.030660 -0.000000 0.025777 16.53340 0.00000 3.92779 0.030660 -0.000000 -0.025777 22.89505 6.10304 1.23698 -0.039614 0.015938 0.013889 15.10044 6.10304 7.88064 0.039614 0.015938 -0.013889 5.39114 1.78373 7.92771 0.039614 -0.015938 -0.013889 13.18575 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0.008982 8.32877 6.50518 0.38591 0.013220 -0.116492 0.008982 10.24812 6.50518 8.82584 -0.013220 -0.116492 -0.008982 20.78988 2.86787 1.40942 -0.034962 0.007282 -0.015617 17.20561 2.86787 7.70820 0.034962 0.007282 0.015617 7.49631 5.01890 7.75527 0.034962 -0.007282 0.015617 11.08058 5.01890 1.45648 -0.034962 -0.007282 -0.015617 22.36843 5.33000 4.81916 0.062390 -0.006441 -0.047612 15.62706 5.33000 4.29846 -0.062390 -0.006441 0.047612 5.91776 2.55678 4.34553 -0.062390 0.006441 0.047612 12.65913 2.55678 4.86622 0.062390 0.006441 -0.047612 3.35872 2.63307 0.11826 0.095668 -0.020127 -0.024592 15.21817 2.63307 9.09350 -0.095668 -0.020127 0.024592 24.92747 5.25371 9.04643 -0.095668 0.020127 0.024592 13.06802 5.25371 0.07119 0.095668 0.020127 -0.024592 0.76372 0.00000 2.06486 0.004566 -0.000000 0.012335 17.81317 0.00000 7.14689 -0.004566 -0.000000 -0.012335 9.86090 0.00000 6.53380 -0.081760 -0.000000 -0.079345 8.71599 0.00000 2.67795 0.081760 -0.000000 0.079345 3.43591 2.71856 5.98546 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0.007319 20.18653 6.18544 2.34942 -0.015582 0.022168 -0.036512 17.80896 6.18544 6.76820 0.015582 0.022168 0.036512 8.09966 1.70134 6.81527 0.015582 -0.022168 0.036512 10.47723 1.70134 2.39649 -0.015582 -0.022168 -0.036512 20.03682 1.85566 5.49299 -0.045509 0.054059 -0.003550 17.95867 1.85566 3.62463 0.045509 0.054059 0.003550 8.24937 6.03111 3.67169 0.045509 -0.054059 0.003550 10.32752 6.03111 5.54006 -0.045509 -0.054059 -0.003550 19.13117 1.46697 6.71379 0.061027 0.034300 0.046141 18.86432 1.46697 2.40382 -0.061027 0.034300 -0.046141 9.15502 6.41981 2.45089 -0.061027 -0.034300 -0.046141 9.42187 6.41981 6.76086 0.061027 -0.034300 0.046141 3.65224 1.95518 3.01646 -0.024415 0.034068 -0.020822 14.92465 1.95518 6.19529 0.024415 0.034068 0.020822 24.63395 5.93159 6.14822 0.024415 -0.034068 0.020822 13.36154 5.93159 2.96939 -0.024415 -0.034068 -0.020822 22.10249 3.13065 2.57504 0.023295 -0.024738 0.007675 15.89300 3.13065 6.54258 -0.023295 -0.024738 -0.007675 6.18370 4.75612 6.58965 -0.023295 0.024738 -0.007675 12.39319 4.75612 2.62211 0.023295 0.024738 0.007675 12.97751 0.00000 7.70328 -0.057224 -0.000000 -0.058867 5.59938 0.00000 1.50847 0.057224 -0.000000 0.058867 11.95461 0.00000 8.92659 -0.031022 -0.000000 -0.034526 6.62228 0.00000 0.28516 0.031022 -0.000000 0.034526 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1028853024 eV energy without entropy= -690.1028853024 energy(sigma->0) = -690.10288530 d Force = 0.1014592E-01[ 0.374E-02, 0.165E-01] d Energy = 0.9949109E-02 0.197E-03 d Force = 0.1158005E+02[ 0.117E+02, 0.115E+02] d Ewald = 0.1525500E+02-0.367E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.3522286E-02 (-0.6457601E-01) number of electron 559.9999904 magnetization augmentation part 35.0829007 magnetization free energy = -0.676835240229E+03 energy without entropy= -0.676835240229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.1163789E-02 (-0.1486601E-02) number of electron 559.9999904 magnetization augmentation part 35.0887778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9743 0.9743 free energy = -0.676836404018E+03 energy without entropy= -0.676836404018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9088 total energy-change (2. order) : 0.5905531E-04 (-0.3571529E-04) number of electron 559.9999904 magnetization augmentation part 35.0891242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3869 1.0908 1.6830 free energy = -0.676836344963E+03 energy without entropy= -0.676836344963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.6754635E-06 (-0.1730221E-04) number of electron 559.9999904 magnetization augmentation part 35.0882533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4068 2.2218 0.9993 0.9993 free energy = -0.676836345638E+03 energy without entropy= -0.676836345638E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7840 total energy-change (2. order) :-0.3843044E-05 (-0.2445705E-05) number of electron 559.9999904 magnetization augmentation part 35.0882533 magnetization free energy = -0.676836349481E+03 energy without entropy= -0.676836349481E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9791 2 -34.9791 3 -34.7359 4 -34.7359 5 -34.4061 6 -34.4061 7 -34.4061 8 -34.4061 9 -38.2916 10 -38.9715 11 -38.3888 12 -38.3888 13 -38.4075 14 -38.4075 15 -38.4075 16 -38.4075 17 -94.6894 18 -94.6894 19 -94.6894 20 -94.6894 21 -94.4775 22 -94.4775 23 -94.4775 24 -94.4775 25 -93.5482 26 -93.5482 27 -93.3512 28 -93.3512 29 -92.8515 30 -92.8515 31 -92.8515 32 -92.8515 33 -74.1107 34 -74.1107 35 -74.1107 36 -74.1107 37 -74.1914 38 -74.1914 39 -74.1914 40 -74.1914 41 -74.2395 42 -74.2395 43 -74.2395 44 -74.2395 45 -74.4291 46 -74.4291 47 -74.4291 48 -74.4291 49 -74.2630 50 -74.2630 51 -74.2630 52 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XC(G=0): -8.8871 alpha+bet : -8.2713 Fermi energy: 0.1966364834 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.7133 2.00000 2 -27.7133 2.00000 3 -27.4822 2.00000 4 -27.4821 2.00000 5 -27.1550 2.00000 6 -27.1548 2.00000 7 -27.1469 2.00000 8 -27.1467 2.00000 9 -23.2570 2.00000 10 -23.2447 2.00000 11 -23.1887 2.00000 12 -23.1848 2.00000 13 -22.9913 2.00000 14 -22.9821 2.00000 15 -22.9182 2.00000 16 -22.9112 2.00000 17 -19.9732 2.00000 18 -19.9476 2.00000 19 -19.5293 2.00000 20 -19.4784 2.00000 21 -19.4666 2.00000 22 -19.4475 2.00000 23 -19.4475 2.00000 24 -19.4279 2.00000 25 -19.4148 2.00000 26 -19.3823 2.00000 27 -19.3352 2.00000 28 -19.3280 2.00000 29 -19.2965 2.00000 30 -19.2843 2.00000 31 -19.2514 2.00000 32 -19.2412 2.00000 33 -19.2194 2.00000 34 -19.2176 2.00000 35 -19.2021 2.00000 36 -19.1980 2.00000 37 -19.0655 2.00000 38 -19.0337 2.00000 39 -18.9875 2.00000 40 -18.9738 2.00000 41 -18.9430 2.00000 42 -18.9168 2.00000 43 -18.9153 2.00000 44 -18.9031 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4.75533 6.58915 -0.034612 0.027360 -0.013136 12.39157 4.75533 2.62131 0.034612 0.027360 0.013136 12.97469 0.00000 7.70335 -0.039014 -0.000000 -0.067182 5.60002 0.00000 1.50711 0.039014 -0.000000 0.067182 11.95398 0.00000 8.92696 -0.035478 -0.000000 -0.042809 6.62073 0.00000 0.28350 0.035478 -0.000000 0.042809 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1033347125 eV energy without entropy= -690.1033347125 energy(sigma->0) = -690.10333471 d Force = 0.5530564E-03[ 0.149E-03, 0.957E-03] d Energy = 0.4494102E-03 0.104E-03 d Force = 0.2987194E+01[ 0.299E+01, 0.298E+01] d Ewald = 0.3926149E+01-0.939E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1496805E-02 (-0.3137565E+00) number of electron 559.9999903 magnetization augmentation part 35.0784004 magnetization free energy = -0.676834848833E+03 energy without entropy= -0.676834848833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.5947671E-02 (-0.6977829E-02) number of electron 559.9999903 magnetization augmentation part 35.0889926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9451 0.9451 free energy = -0.676840796505E+03 energy without entropy= -0.676840796505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9088 total energy-change (2. order) : 0.3035917E-03 (-0.1281785E-03) number of electron 559.9999903 magnetization augmentation part 35.0888434 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5029 1.0456 1.9602 free energy = -0.676840492913E+03 energy without entropy= -0.676840492913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.6026385E-05 (-0.9466862E-04) number of electron 559.9999903 magnetization augmentation part 35.0864194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 2.2727 0.9798 0.9798 free energy = -0.676840486887E+03 energy without entropy= -0.676840486887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.1089240E-04 (-0.1492872E-04) number of electron 559.9999903 magnetization augmentation part 35.0869055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3743 2.5040 1.0625 1.0625 0.8681 free energy = -0.676840497779E+03 energy without entropy= -0.676840497779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8096 total energy-change (2. order) :-0.2840330E-05 (-0.3280020E-05) number of electron 559.9999903 magnetization augmentation part 35.0869055 magnetization free energy = -0.676840500619E+03 energy without entropy= -0.676840500619E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test 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----------------------------------------------------------------------------------- 13.23112 0.00000 3.91917 -0.011461 0.000000 0.020534 5.34122 0.00000 5.28735 0.011461 0.000000 -0.020534 2.86814 0.00000 8.40188 0.017807 0.000000 0.002955 15.70420 0.00000 0.80464 -0.017807 0.000000 -0.002955 22.49235 4.91776 7.75120 0.022480 -0.000063 -0.018775 15.49588 4.91776 1.35709 -0.022480 -0.000063 0.018775 5.78793 2.96815 1.40621 -0.022480 0.000063 0.018775 12.78440 2.96815 7.80031 0.022480 0.000063 -0.018775 9.28617 0.00000 4.60326 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.43219 3.94296 4.62782 0.000000 0.000000 0.000000 14.14014 3.94296 4.57870 0.000000 0.000000 0.000000 19.20901 3.95666 2.22738 0.009627 0.048177 0.032852 18.77922 3.95666 6.88091 -0.009627 0.048177 -0.032852 9.07127 3.92925 6.93002 -0.009627 -0.048177 -0.032852 9.50106 3.92925 2.27649 0.009627 -0.048177 0.032852 20.88459 5.22847 4.69963 -0.008172 -0.017657 0.003995 17.10365 5.22847 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1.86315 3.62941 0.019727 0.039138 0.017931 8.25423 6.02277 3.67853 0.019727 -0.039138 0.017931 10.31810 6.02277 5.52799 -0.019727 -0.039138 -0.017931 19.13644 1.47198 6.71097 0.067905 0.008702 0.064227 18.85179 1.47198 2.39731 -0.067905 0.008702 -0.064227 9.14384 6.41394 2.44643 -0.067905 -0.008702 -0.064227 9.42850 6.41394 6.76009 0.067905 -0.008702 0.064227 3.65044 1.95682 3.01101 -0.019162 0.017927 -0.017969 14.92189 1.95682 6.19550 0.019162 0.017927 0.017969 24.62984 5.92909 6.14639 0.019162 -0.017927 0.017969 13.35839 5.92909 2.96190 -0.019162 -0.017927 -0.017969 22.09826 3.13247 2.56976 0.023039 -0.022214 0.004647 15.88997 3.13247 6.53853 -0.023039 -0.022214 -0.004647 6.18202 4.75344 6.58764 -0.023039 0.022214 -0.004647 12.39032 4.75344 2.61887 0.023039 0.022214 0.004647 12.96978 0.00000 7.70192 0.009609 0.000000 -0.078363 5.60256 0.00000 1.50459 -0.009609 0.000000 0.078363 11.95343 0.00000 8.92654 -0.039553 0.000000 -0.011024 6.61891 0.00000 0.27998 0.039553 0.000000 0.011024 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1134839393 eV energy without entropy= -690.1134839393 energy(sigma->0) = -690.11348394 d Force = 0.9801473E-02[ 0.818E-02, 0.114E-01] d Energy = 0.1014923E-01-0.348E-03 d Force = 0.6760122E+01[ 0.679E+01, 0.673E+01] d Ewald = 0.8468232E+01-0.171E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010149 1 .order -0.010122 -0.011785 -0.008459 (g-gl).g = 0.488E-01 g.g = 0.505E-01 gl.gl = 0.473E-01 g(Force) = 0.479E-01 g(Stress)= 0.258E-02 ortho = 0.291E-03 gamma = 1.03027 trial = 0.23208 opt step = 0.82219 (harmonic = 0.82219) maximal distance =0.02890492 next E = -690.124210 (d E = -0.02088) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.4063527E-01 (-0.2031495E+01) number of electron 559.9999914 magnetization augmentation part 35.0618112 magnetization free energy = -0.676799862504E+03 energy without entropy= -0.676799862504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.3863354E-01 (-0.4560234E-01) number of electron 559.9999914 magnetization augmentation part 35.0894837 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9392 0.9392 free energy = -0.676838496048E+03 energy without entropy= -0.676838496048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9088 total energy-change (2. order) : 0.1981943E-02 (-0.8344200E-03) number of electron 559.9999914 magnetization augmentation part 35.0878997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 1.0446 1.9581 free energy = -0.676836514105E+03 energy without entropy= -0.676836514105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.7166400E-04 (-0.6187267E-03) number of electron 559.9999914 magnetization augmentation part 35.0811138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 2.2732 0.9778 0.9778 free energy = -0.676836442441E+03 energy without entropy= -0.676836442441E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.6104435E-04 (-0.9901238E-04) number of electron 559.9999914 magnetization augmentation part 35.0824540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3712 2.5010 1.0554 1.0554 0.8730 free energy = -0.676836503485E+03 energy without entropy= -0.676836503485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1234847E-04 (-0.2051371E-04) number of electron 559.9999914 magnetization augmentation part 35.0827157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3887 2.5483 1.0357 1.0357 1.1619 1.1619 free energy = -0.676836515833E+03 energy without entropy= -0.676836515833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7904 total energy-change (2. order) : 0.6442875E-05 (-0.2797533E-05) number of electron 559.9999914 magnetization augmentation part 35.0827157 magnetization free energy = -0.676836509391E+03 energy without entropy= -0.676836509391E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9666 2 -34.9666 3 -34.7255 4 -34.7255 5 -34.3981 6 -34.3981 7 -34.3981 8 -34.3981 9 -38.2639 10 -38.9425 11 -38.3933 12 -38.3933 13 -38.4030 14 -38.4030 15 -38.4030 16 -38.4030 17 -94.6904 18 -94.6904 19 -94.6904 20 -94.6904 21 -94.4826 22 -94.4826 23 -94.4826 24 -94.4826 25 -93.5384 26 -93.5384 27 -93.3199 28 -93.3199 29 -92.8320 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4.06673 0.009367 -0.117583 -0.020605 17.54577 6.51747 5.02317 -0.009367 -0.117583 0.020605 7.83888 1.36623 5.07646 -0.009367 0.117583 0.020605 10.72741 1.36623 4.12002 0.009367 0.117583 -0.020605 19.94078 1.38716 8.75049 0.030634 0.112789 0.001157 18.03929 1.38716 0.33941 -0.030634 0.112789 -0.001157 8.33241 6.49655 0.39270 -0.030634 -0.112789 -0.001157 10.23389 6.49655 8.80378 0.030634 -0.112789 0.001157 20.77969 2.86738 1.39291 0.068259 -0.022273 -0.172246 17.20038 2.86738 7.69699 -0.068259 -0.022273 0.172246 7.49349 5.01632 7.75028 -0.068259 0.022273 0.172246 11.07280 5.01632 1.44620 0.068259 0.022273 -0.172246 22.36346 5.33266 4.81114 0.027955 -0.031733 -0.039174 15.61661 5.33266 4.27876 -0.027955 -0.031733 0.039174 5.90972 2.55105 4.33205 -0.027955 0.031733 0.039174 12.65657 2.55105 4.86443 0.027955 0.031733 -0.039174 3.36051 2.63150 0.11184 -0.041534 -0.023753 -0.012226 15.20579 2.63150 9.08464 0.041534 -0.023753 0.012226 24.91268 5.25220 9.03135 0.041534 0.023753 0.012226 13.06739 5.25220 0.05855 -0.041534 0.023753 -0.012226 0.75364 0.00000 2.04723 0.204841 -0.000000 -0.064305 17.81266 0.00000 7.14924 -0.204841 -0.000000 0.064305 9.84453 0.00000 6.52282 -0.103404 -0.000000 0.015896 8.72177 0.00000 2.67366 0.103404 -0.000000 -0.015896 3.42759 2.70637 5.97245 0.036125 0.063697 0.009442 15.13871 2.70637 3.22403 -0.036125 0.063697 -0.009442 24.84559 5.17733 3.17074 -0.036125 -0.063697 -0.009442 13.13448 5.17733 5.91917 0.036125 -0.063697 0.009442 19.91598 5.75323 1.47458 -0.020309 0.014998 -0.007420 18.06408 5.75323 7.61532 0.020309 0.014998 0.007420 8.35720 2.13047 7.66861 0.020309 -0.014998 0.007420 10.20910 2.13047 1.52787 -0.020309 -0.014998 -0.007420 19.26216 2.15936 6.01194 -0.048734 0.057601 0.033166 18.71791 2.15936 3.07796 0.048734 0.057601 -0.033166 9.01103 5.72434 3.13125 0.048734 -0.057601 -0.033166 9.55527 5.72434 6.06523 -0.048734 -0.057601 0.033166 3.54061 2.93589 3.11184 -0.019483 0.056152 -0.013072 15.02568 2.93589 6.08464 0.019483 0.056152 0.013072 24.73257 4.94782 6.03135 0.019483 -0.056152 0.013072 13.24750 4.94782 3.05855 -0.019483 -0.056152 -0.013072 12.00004 0.00000 7.94613 -0.142120 -0.000000 -0.022791 6.56626 0.00000 1.25035 0.142120 -0.000000 0.022791 1.73467 0.00000 1.88138 -0.050670 -0.000000 0.041443 16.83163 0.00000 7.31510 0.050670 -0.000000 -0.041443 0.74153 0.00000 3.02650 -0.100267 -0.000000 0.089461 17.82477 0.00000 6.16998 0.100267 -0.000000 -0.089461 10.73320 0.00000 6.97611 0.025146 -0.000000 0.051621 7.83310 0.00000 2.22037 -0.025146 -0.000000 -0.051621 9.20446 0.00000 7.25326 0.053234 -0.000000 0.088413 9.36183 0.00000 1.94322 -0.053234 -0.000000 -0.088413 4.06651 2.38382 6.68464 -0.050102 -0.026614 -0.004366 14.49979 2.38382 2.51184 0.050102 -0.026614 0.004366 24.20667 5.49988 2.45855 0.050102 0.026614 0.004366 13.77340 5.49988 6.63135 -0.050102 0.026614 -0.004366 2.92222 1.91567 5.66373 -0.005675 0.020233 -0.017254 15.64408 1.91567 3.53275 0.005675 0.020233 0.017254 25.35096 5.96803 3.47946 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1.95974 6.19519 0.008519 -0.013743 0.012671 24.62577 5.92396 6.14191 0.008519 0.013743 0.012671 13.35430 5.92396 2.94800 -0.008519 0.013743 -0.012671 22.09400 3.13506 2.55938 -0.005994 -0.009316 -0.016433 15.88606 3.13506 6.53053 0.005994 -0.009316 0.016433 6.17918 4.74864 6.58381 0.005994 0.009316 0.016433 12.38712 4.74864 2.61267 -0.005994 0.009316 -0.016433 12.95729 0.00000 7.69828 0.134454 -0.000000 -0.108581 5.60900 0.00000 1.49820 -0.134454 -0.000000 0.108581 11.95202 0.00000 8.92546 -0.049280 -0.000000 0.068687 6.61428 0.00000 0.27102 0.049280 -0.000000 -0.068687 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1248488820 eV energy without entropy= -690.1248488820 energy(sigma->0) = -690.12484888 d Force = 0.1088212E-01[ 0.981E-03, 0.208E-01] d Energy = 0.1136494E-01-0.483E-03 d Force = 0.1742733E+02[ 0.176E+02, 0.173E+02] d Ewald = 0.2177312E+02-0.435E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.5752242E-03 (-0.3174752E+00) number of electron 559.9999920 magnetization augmentation part 35.0738514 magnetization free energy = -0.676835940609E+03 energy without entropy= -0.676835940609E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.5750409E-02 (-0.6909249E-02) number of electron 559.9999920 magnetization augmentation part 35.0824415 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9726 0.9726 free energy = -0.676841691018E+03 energy without entropy= -0.676841691018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.2618526E-03 (-0.1499467E-03) number of electron 559.9999920 magnetization augmentation part 35.0836579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 1.0795 1.6912 free energy = -0.676841429166E+03 energy without entropy= -0.676841429166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.1125092E-04 (-0.8006480E-04) number of electron 559.9999920 magnetization augmentation part 35.0824591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3839 2.1734 0.9892 0.9892 free energy = -0.676841417915E+03 energy without entropy= -0.676841417915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.1347856E-04 (-0.1229641E-04) number of electron 559.9999920 magnetization augmentation part 35.0825183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3539 2.3709 1.1071 1.1071 0.8303 free energy = -0.676841431393E+03 energy without entropy= -0.676841431393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8288 total energy-change (2. order) :-0.3646455E-05 (-0.3834474E-05) number of electron 559.9999920 magnetization augmentation part 35.0825183 magnetization free energy = -0.676841435040E+03 energy without entropy= -0.676841435040E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9664 2 -34.9664 3 -34.7191 4 -34.7191 5 -34.3982 6 -34.3983 7 -34.3982 8 -34.3983 9 -38.2672 10 -38.9261 11 -38.3938 12 -38.3938 13 -38.4042 14 -38.4042 15 -38.4042 16 -38.4042 17 -94.6930 18 -94.6930 19 -94.6930 20 -94.6930 21 -94.4764 22 -94.4764 23 -94.4764 24 -94.4764 25 -93.5372 26 -93.5372 27 -93.3128 28 -93.3128 29 -92.8272 30 -92.8272 31 -92.8272 32 -92.8272 33 -74.0756 34 -74.0756 35 -74.0756 36 -74.0756 37 -74.2281 38 -74.2281 39 -74.2281 40 -74.2281 41 -74.2333 42 -74.2333 43 -74.2333 44 -74.2333 45 -74.4147 46 -74.4147 47 -74.4147 48 -74.4147 49 -74.2663 50 -74.2663 51 -74.2663 52 -74.2663 53 -74.1638 54 -74.1638 55 -74.1638 56 -74.1638 57 -74.3420 58 -74.3420 59 -74.3420 60 -74.3420 61 -73.8337 62 -73.8337 63 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2.60986 -0.022178 -0.000241 -0.023168 12.95445 0.00000 7.69555 0.101537 0.000000 -0.100551 5.61095 0.00000 1.49640 -0.101537 0.000000 0.100551 11.95199 0.00000 8.92504 -0.051870 0.000000 0.073984 6.61340 0.00000 0.26692 0.051870 0.000000 -0.073984 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1353992550 eV energy without entropy= -690.1353992550 energy(sigma->0) = -690.13539926 d Force = 0.1031190E-01[ 0.899E-02, 0.116E-01] d Energy = 0.1055037E-01-0.238E-03 d Force = 0.3308612E+01[ 0.335E+01, 0.327E+01] d Ewald = 0.5068170E+01-0.176E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010550 1 .order -0.010557 -0.011935 -0.009179 (g-gl).g = 0.738E-01 g.g = 0.727E-01 gl.gl = 0.505E-01 g(Force) = 0.716E-01 g(Stress)= 0.110E-02 ortho = 0.220E-02 gamma = 1.46217 trial = 0.15713 opt step = 0.62852 (harmonic = 0.68033) maximal distance =0.03410637 next E = -690.150687 (d E = -0.02584) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.5145792E-01 (-0.2858931E+01) number of electron 559.9999946 magnetization augmentation part 35.0557852 magnetization free energy = -0.676789973478E+03 energy without entropy= -0.676789973478E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.5194394E-01 (-0.6279057E-01) number of electron 559.9999946 magnetization augmentation part 35.0826045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9726 0.9726 free energy = -0.676841917415E+03 energy without entropy= -0.676841917415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.2353747E-02 (-0.1346848E-02) number of electron 559.9999946 magnetization augmentation part 35.0843075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3868 1.0766 1.6969 free energy = -0.676839563668E+03 energy without entropy= -0.676839563668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.1094301E-03 (-0.7167306E-03) number of electron 559.9999946 magnetization augmentation part 35.0798293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3827 2.1734 0.9873 0.9873 free energy = -0.676839454238E+03 energy without entropy= -0.676839454238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.1145161E-03 (-0.1108660E-03) number of electron 559.9999946 magnetization augmentation part 35.0800199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3531 2.3629 1.1074 1.1074 0.8347 free energy = -0.676839568754E+03 energy without entropy= -0.676839568754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.2373670E-04 (-0.3215570E-04) number of electron 559.9999946 magnetization augmentation part 35.0800427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3355 2.4067 1.1850 1.1850 0.9504 0.9504 free energy = -0.676839592491E+03 energy without entropy= -0.676839592491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.9793701E-05 (-0.3396191E-05) number of electron 559.9999946 magnetization augmentation part 35.0800427 magnetization free energy = -0.676839582697E+03 energy without entropy= -0.676839582697E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9677 2 -34.9677 3 -34.6999 4 -34.6999 5 -34.3992 6 -34.3992 7 -34.3992 8 -34.3992 9 -38.2783 10 -38.8745 11 -38.3962 12 -38.3962 13 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---------------------------------------- Number of pair interactions contributing to vdW energy: 3134697 Edisp (eV): -13.31103 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1214.42154 1214.42154 1214.42154 Ewald -5856.54581 -8400.93453 -7589.35304 -0.00000 0.00000 388.13542 Hartree 5468.67058 3790.50669 4176.76264 -0.00010 -0.00003 311.78799 E(xc) -2512.79668 -2517.33996 -2514.30289 0.00025 0.00001 1.12871 Local -7974.09061 -3930.82566 -4966.54268 0.00210 0.00006 -702.07374 n-local -693.84342 -701.34341 -695.92417 0.01425 -0.00727 -2.37042 augment 157.19657 168.23053 156.89070 -0.00098 -0.00025 1.60045 Kinetic 10210.37679 10392.49271 10230.89858 0.04880 -0.00355 1.80511 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.26584 -14.74808 -13.76449 -0.00000 0.00000 0.45266 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0.050044 -0.002571 18.80461 1.49344 2.36071 -0.138678 0.050044 0.002571 9.09611 6.38590 2.42096 -0.138678 -0.050044 0.002571 9.46659 6.38590 6.75742 0.138678 -0.050044 -0.002571 3.64353 1.96364 2.98507 0.002001 0.019323 0.004238 14.91916 1.96364 6.19331 -0.002001 0.019323 -0.004238 24.62767 5.91570 6.13306 -0.002001 -0.019323 -0.004238 13.35204 5.91570 2.92481 0.002001 -0.019323 0.004238 22.09451 3.13845 2.54120 -0.070450 0.028860 -0.042866 15.88520 3.13845 6.51668 0.070450 0.028860 0.042866 6.17669 4.74090 6.57693 0.070450 -0.028860 0.042866 12.38600 4.74090 2.60145 -0.070450 -0.028860 -0.042866 12.94591 0.00000 7.68738 0.003333 0.000000 -0.075656 5.61678 0.00000 1.49100 -0.003333 0.000000 0.075656 11.95191 0.00000 8.92376 -0.059632 0.000000 0.088158 6.61078 0.00000 0.25462 0.059632 0.000000 -0.088158 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1506081062 eV energy without entropy= -690.1506081062 energy(sigma->0) = -690.15060811 d Force = 0.1502763E-01[ 0.310E-02, 0.270E-01] d Energy = 0.1520885E-01-0.181E-03 d Force = 0.1040679E+02[ 0.108E+02, 0.100E+02] d Ewald = 0.1568832E+02-0.528E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1193617E-03 (-0.2719111E+00) number of electron 559.9999955 magnetization augmentation part 35.0771740 magnetization free energy = -0.676839473129E+03 energy without entropy= -0.676839473129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) :-0.4928729E-02 (-0.5794153E-02) number of electron 559.9999955 magnetization augmentation part 35.0843199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0212 1.0212 free energy = -0.676844401858E+03 energy without entropy= -0.676844401858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.1994144E-03 (-0.1489694E-03) number of electron 559.9999955 magnetization augmentation part 35.0873571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4885 1.0471 1.9300 free energy = -0.676844202444E+03 energy without entropy= -0.676844202444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.1335257E-04 (-0.6833204E-04) number of electron 559.9999955 magnetization augmentation part 35.0870832 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4576 2.3742 0.9993 0.9993 free energy = -0.676844215797E+03 energy without entropy= -0.676844215797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.7186252E-05 (-0.1071919E-04) number of electron 559.9999955 magnetization augmentation part 35.0865600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 2.4744 1.1198 1.1198 0.8297 free energy = -0.676844222983E+03 energy without entropy= -0.676844222983E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) 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0.152E+02 0.273E-12 -.853E+02 -.451E+00 0.000E+00 0.804E+01 0.332E-03 0.779E-07 -.489E-03 ----------------------------------------------------------------------------------------------- -.188E-09 -.756E-10 0.580E-11 0.647E-12 0.591E-12 0.853E-13 0.977E-14 0.213E-13 -.711E-14 0.204E-11 -.173E-10 -.146E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25820 0.00000 3.92436 -0.028957 0.000000 -0.004728 5.30425 0.00000 5.24971 0.028957 0.000000 0.004728 2.84146 0.00000 8.37794 0.040079 0.000000 -0.009628 15.72099 0.00000 0.79613 -0.040079 0.000000 0.009628 22.50392 4.90423 7.71778 -0.025520 0.005047 -0.008678 15.47654 4.90423 1.33331 0.025520 0.005047 0.008678 5.76753 2.97441 1.39480 0.025520 -0.005047 0.008678 12.79491 2.97441 7.77927 -0.025520 -0.005047 -0.008678 9.28122 0.00000 4.58704 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.42672 3.93932 4.61778 -0.000000 0.000000 0.000000 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2.66505 -0.044958 0.000000 -0.121390 3.42066 2.69401 5.95518 0.022309 0.022362 0.005597 15.14179 2.69401 3.21889 -0.022309 0.022362 -0.005597 24.85080 5.18463 3.15739 -0.022309 -0.022362 -0.005597 13.12966 5.18463 5.89369 0.022309 -0.022362 0.005597 19.91979 5.75155 1.44396 0.016877 0.022772 -0.028605 18.06067 5.75155 7.60712 -0.016877 0.022772 0.028605 8.35166 2.12708 7.66861 -0.016877 -0.022772 0.028605 10.21078 2.12708 1.50546 0.016877 -0.022772 -0.028605 19.24619 2.16330 5.98056 0.028247 -0.015145 0.024676 18.73426 2.16330 3.07052 -0.028247 -0.015145 -0.024676 9.02526 5.71534 3.13202 -0.028247 0.015145 -0.024676 9.53719 5.71534 6.04206 0.028247 0.015145 0.024676 3.54059 2.94165 3.09651 -0.013134 -0.001135 -0.011883 15.02186 2.94165 6.07757 0.013134 -0.001135 0.011883 24.73086 4.93699 6.01607 0.013134 0.001135 0.011883 13.24959 4.93699 3.03501 -0.013134 0.001135 -0.011883 11.98488 0.00000 7.94196 0.026850 0.000000 -0.023705 6.57757 0.00000 1.23211 -0.026850 0.000000 0.023705 1.73331 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0.021779 0.027028 6.17731 4.73890 6.57551 0.032372 -0.021779 0.027028 12.38514 4.73890 2.59856 -0.032372 -0.021779 -0.027028 12.94371 0.00000 7.68376 -0.028197 0.000000 -0.063257 5.61874 0.00000 1.49031 0.028197 0.000000 0.063257 11.95169 0.00000 8.92418 -0.053274 0.000000 -0.016420 6.61076 0.00000 0.24989 0.053274 0.000000 0.016420 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1602470239 eV energy without entropy= -690.1602470239 energy(sigma->0) = -690.16024702 d Force = 0.9753729E-02[ 0.749E-02, 0.120E-01] d Energy = 0.9638918E-02 0.115E-03 d Force =-0.7971056E+00[-0.761E+00,-0.833E+00] d Ewald = 0.1140576E+01-0.194E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009639 1 .order -0.009681 -0.012048 -0.007314 (g-gl).g = 0.436E-01 g.g = 0.444E-01 gl.gl = 0.727E-01 g(Force) = 0.439E-01 g(Stress)= 0.555E-03 ortho = 0.586E-02 gamma = 0.59900 trial = 0.25141 opt step = 0.70959 (harmonic = 0.63986) maximal distance =0.02607091 next E = -690.166655 (d E = -0.01605) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1933302E-01 (-0.9034841E+00) number of electron 559.9999966 magnetization augmentation part 35.0811196 magnetization free energy = -0.676824889967E+03 energy without entropy= -0.676824889967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) :-0.1634346E-01 (-0.1926985E-01) number of electron 559.9999966 magnetization augmentation part 35.0944352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0286 1.0286 free energy = -0.676841233428E+03 energy without entropy= -0.676841233428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.6496403E-03 (-0.4959561E-03) number of electron 559.9999966 magnetization augmentation part 35.0996352 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4895 1.0458 1.9332 free energy = -0.676840583788E+03 energy without entropy= -0.676840583788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.4426210E-04 (-0.2225467E-03) number of electron 559.9999966 magnetization augmentation part 35.0989503 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4597 2.3790 1.0000 1.0000 free energy = -0.676840628050E+03 energy without entropy= -0.676840628050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.2267239E-04 (-0.3521452E-04) number of electron 559.9999966 magnetization augmentation part 35.0979894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3854 2.4715 1.1190 1.1190 0.8320 free energy = -0.676840650722E+03 energy without entropy= -0.676840650722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.5074849E-05 (-0.1129595E-04) number of electron 559.9999966 magnetization augmentation part 35.0976829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3728 2.4433 1.1782 1.1782 1.0322 1.0322 free energy = -0.676840655797E+03 energy without entropy= -0.676840655797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6208 total energy-change (2. order) : 0.2493434E-05 (-0.1533177E-05) number of electron 559.9999966 magnetization augmentation part 35.0976829 magnetization free energy = -0.676840653303E+03 energy without entropy= -0.676840653303E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9624 2 -34.9624 3 -34.6928 4 -34.6928 5 -34.3957 6 -34.3957 7 -34.3957 8 -34.3957 9 -38.2568 10 -38.8585 11 -38.4086 12 -38.4086 13 -38.4190 14 -38.4190 15 -38.4190 16 -38.4190 17 -94.6941 18 -94.6941 19 -94.6941 20 -94.6941 21 -94.4443 22 -94.4443 23 -94.4443 24 -94.4443 25 -93.5261 26 -93.5261 27 -93.2812 28 -93.2812 29 -92.7955 30 -92.7955 31 -92.7955 32 -92.7955 33 -74.0560 34 -74.0560 35 -74.0560 36 -74.0560 37 -74.2304 38 -74.2304 39 -74.2304 40 -74.2304 41 -74.2497 42 -74.2497 43 -74.2497 44 -74.2497 45 -74.3830 46 -74.3830 47 -74.3830 48 -74.3830 49 -74.2177 50 -74.2177 51 -74.2177 52 -74.2177 53 -74.1489 54 -74.1489 55 -74.1489 56 -74.1489 57 -74.3641 58 -74.3641 59 -74.3641 60 -74.3641 61 -73.8262 62 -73.8263 63 -73.8262 64 -73.8263 65 -75.0675 66 -75.0675 67 -74.2306 68 -74.2306 69 -74.6558 70 -74.6558 71 -74.6558 72 -74.6558 73 -74.4478 74 -74.4478 75 -74.4478 76 -74.4478 77 -74.8184 78 -74.8184 79 -74.8184 80 -74.8184 81 -74.5984 82 -74.5984 83 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0.00000 0.24127 0.043414 -0.000000 0.202500 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1658555719 eV energy without entropy= -690.1658555719 energy(sigma->0) = -690.16585557 d Force = 0.6356024E-02[-0.946E-03, 0.137E-01] d Energy = 0.5608548E-02 0.747E-03 d Force =-0.1267150E+01[-0.115E+01,-0.139E+01] d Ewald = 0.2260218E+01-0.353E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1432222E-02 (-0.1630827E+00) number of electron 559.9999968 magnetization augmentation part 35.0959905 magnetization free energy = -0.676842088019E+03 energy without entropy= -0.676842088019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.3000015E-02 (-0.3347827E-02) number of electron 559.9999968 magnetization augmentation part 35.0980466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9258 0.9258 free energy = -0.676845088034E+03 energy without entropy= -0.676845088034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.8415470E-04 (-0.6523167E-04) number of electron 559.9999968 magnetization augmentation part 35.0984341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4106 1.0342 1.7869 free energy = -0.676845003879E+03 energy without entropy= -0.676845003879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.1186732E-04 (-0.4146703E-04) number of electron 559.9999968 magnetization augmentation part 35.0982220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3974 2.2653 0.9634 0.9634 free energy = -0.676845015746E+03 energy without entropy= -0.676845015746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.5681009E-05 (-0.6652071E-05) number of electron 559.9999968 magnetization augmentation part 35.0982220 magnetization free energy = -0.676845021427E+03 energy without entropy= -0.676845021427E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9624 2 -34.9624 3 -34.6922 4 -34.6922 5 -34.3956 6 -34.3956 7 -34.3956 8 -34.3956 9 -38.2608 10 -38.8557 11 -38.4106 12 -38.4106 13 -38.4233 14 -38.4233 15 -38.4233 16 -38.4233 17 -94.6939 18 -94.6939 19 -94.6939 20 -94.6939 21 -94.4451 22 -94.4451 23 -94.4451 24 -94.4451 25 -93.5249 26 -93.5249 27 -93.2746 28 -93.2746 29 -92.7908 30 -92.7908 31 -92.7908 32 -92.7908 33 -74.0571 34 -74.0571 35 -74.0571 36 -74.0571 37 -74.2316 38 -74.2316 39 -74.2316 40 -74.2316 41 -74.2494 42 -74.2494 43 -74.2494 44 -74.2494 45 -74.3833 46 -74.3833 47 -74.3833 48 -74.3833 49 -74.2226 50 -74.2226 51 -74.2226 52 -74.2226 53 -74.1477 54 -74.1477 55 -74.1477 56 -74.1477 57 -74.3643 58 -74.3643 59 -74.3643 60 -74.3643 61 -73.8268 62 -73.8268 63 -73.8268 64 -73.8268 65 -75.0551 66 -75.0551 67 -74.2300 68 -74.2300 69 -74.6562 70 -74.6562 71 -74.6562 72 -74.6562 73 -74.4526 74 -74.4526 75 -74.4526 76 -74.4526 77 -74.8232 78 -74.8232 79 -74.8232 80 -74.8232 81 -74.5969 82 -74.5969 83 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0.009 0.000 0.000 0.002 0.003 0.000 0.002 -0.006 0.000 0.000 -0.005 0.000 -0.000 0.009 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3137139 Edisp (eV): -13.32738 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1215.31541 1215.31541 1215.31541 Ewald -5863.56181 -8435.48816 -7554.06169 -0.00000 0.00000 401.69190 Hartree 5464.53268 3774.23442 4193.08947 -0.00010 0.00001 314.78114 E(xc) -2513.13998 -2517.71140 -2514.54864 0.00025 0.00001 1.16515 Local -7965.14790 -3884.55288 -5014.34658 0.00209 0.00003 -715.96776 n-local -693.88102 -701.90320 -696.04925 0.01429 -0.00712 -2.13545 augment 157.42385 168.61819 156.70523 -0.00145 -0.00044 1.44270 Kinetic 10213.22312 10398.23904 10227.96161 0.04841 -0.00353 0.05144 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.27064 -14.78638 -13.78187 -0.00000 0.00000 0.44397 ------------------------------------------------------------------------------------- Total 1.49372 1.96504 0.28369 0.00000 0.00000 1.47309 in kB 1.68439 2.21588 0.31991 0.00000 0.00000 1.66113 external pressure = 1.41 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1420.81 direct lattice vectors reciprocal lattice vectors 19.421705827 0.000000000 -0.128230782 0.051520201 -0.063472379 0.004758490 9.710852913 7.877442227 -0.064115391 0.000000000 0.126944758 0.000000000 -0.858262464 0.000000000 9.292412156 0.000710954 0.000000000 0.107680349 length of vectors 19.422129141 12.504354087 9.331963252 0.081888444 0.126944758 0.107682696 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.205541 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1724025403 eV energy without entropy= -690.1724025403 energy(sigma->0) = -690.17240254 d Force = 0.6550339E-02[ 0.624E-02, 0.686E-02] d Energy = 0.6546968E-02 0.337E-05 d Force = 0.2475214E+01[ 0.250E+01, 0.245E+01] d Ewald = 0.2877299E+01-0.402E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006547 1 .order -0.006558 -0.006859 -0.006257 (g-gl).g = 0.776E-01 g.g = 0.701E-01 gl.gl = 0.444E-01 g(Force) = 0.662E-01 g(Stress)= 0.388E-02 ortho =-0.429E-02 gamma = 1.74838 trial = 0.10960 opt step = 0.43840 (harmonic = 1.24798) maximal distance =0.02950362 next E = -690.204906 (d E = -0.03905) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1716081E-01 (-0.1468647E+01) number of electron 559.9999964 magnetization augmentation part 35.0936665 magnetization free energy = -0.676827854937E+03 energy without entropy= -0.676827854937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.2718775E-01 (-0.3031661E-01) number of electron 559.9999964 magnetization augmentation part 35.1004517 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9318 0.9318 free energy = -0.676855042689E+03 energy without entropy= -0.676855042689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.7389421E-03 (-0.5793963E-03) number of electron 559.9999964 magnetization augmentation part 35.1007210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4160 1.0292 1.8027 free energy = -0.676854303747E+03 energy without entropy= -0.676854303747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.1236639E-03 (-0.3706637E-03) number of electron 559.9999964 magnetization augmentation part 35.0995457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3983 2.2630 0.9659 0.9659 free energy = -0.676854427410E+03 energy without entropy= -0.676854427410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.4813032E-04 (-0.5948045E-04) number of electron 559.9999964 magnetization augmentation part 35.0999660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3623 2.4679 1.0780 1.0780 0.8251 free energy = -0.676854475541E+03 energy without entropy= -0.676854475541E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.9120660E-05 (-0.1859362E-04) number of electron 559.9999964 magnetization augmentation part 35.0998395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3372 2.4807 1.1166 1.1166 0.9861 0.9861 free energy = -0.676854484661E+03 energy without entropy= -0.676854484661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6496 total energy-change (2. order) : 0.6123169E-05 (-0.1779976E-05) number of electron 559.9999964 magnetization augmentation part 35.0998395 magnetization free energy = -0.676854478538E+03 energy without entropy= -0.676854478538E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9627 2 -34.9627 3 -34.6904 4 -34.6904 5 -34.3952 6 -34.3952 7 -34.3952 8 -34.3952 9 -38.2772 10 -38.8473 11 -38.4150 12 -38.4150 13 -38.4362 14 -38.4363 15 -38.4362 16 -38.4363 17 -94.6939 18 -94.6939 19 -94.6939 20 -94.6939 21 -94.4478 22 -94.4478 23 -94.4478 24 -94.4478 25 -93.5200 26 -93.5200 27 -93.2545 28 -93.2545 29 -92.7774 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-0.008628 0.013517 -0.015119 24.64040 5.90627 6.12963 -0.008628 -0.013517 -0.015119 13.35473 5.90627 2.89805 0.008628 -0.013517 0.015119 22.09889 3.14725 2.52247 0.065568 0.004230 0.009091 15.89624 3.14725 6.50521 -0.065568 0.004230 -0.009091 6.18257 4.73047 6.57040 -0.065568 -0.004230 -0.009091 12.38522 4.73047 2.58767 0.065568 -0.004230 0.009091 12.93601 0.00000 7.66884 -0.090957 -0.000000 -0.005486 5.63178 0.00000 1.48923 0.090957 -0.000000 0.005486 11.95463 0.00000 8.92531 -0.021874 -0.000000 -0.214575 6.61315 0.00000 0.23276 0.021874 -0.000000 0.214575 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.1884821034 eV energy without entropy= -690.1884821034 energy(sigma->0) = -690.18848210 d Force = 0.1594126E-01[ 0.132E-01, 0.187E-01] d Energy = 0.1607956E-01-0.138E-03 d Force = 0.7741853E+01[ 0.798E+01, 0.750E+01] d Ewald = 0.8940796E+01-0.120E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1077806E+00 (-0.5889040E+01) number of electron 559.9999956 magnetization augmentation part 35.0874729 magnetization free energy = -0.676746704099E+03 energy without entropy= -0.676746704099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.1101112E+00 (-0.1232674E+00) number of electron 559.9999956 magnetization augmentation part 35.1028781 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9291 0.9291 free energy = -0.676856815336E+03 energy without entropy= -0.676856815336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.3107691E-02 (-0.2400975E-02) number of electron 559.9999956 magnetization augmentation part 35.1009539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4011 1.0322 1.7701 free energy = -0.676853707644E+03 energy without entropy= -0.676853707644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.3409438E-03 (-0.1475383E-02) number of electron 559.9999956 magnetization augmentation part 35.0969716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 2.2513 0.9639 0.9639 free energy = -0.676854048588E+03 energy without entropy= -0.676854048588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.2232581E-03 (-0.2404167E-03) number of electron 559.9999956 magnetization augmentation part 35.0980556 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3562 2.4508 1.0723 1.0723 0.8296 free energy = -0.676854271846E+03 energy without entropy= -0.676854271846E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.3684339E-04 (-0.7217099E-04) number of electron 559.9999956 magnetization augmentation part 35.0977850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3424 2.4729 1.1285 1.1285 0.9911 0.9911 free energy = -0.676854308690E+03 energy without entropy= -0.676854308690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.2290304E-04 (-0.8032568E-05) number of electron 559.9999956 magnetization augmentation part 35.0977596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 2.5867 1.8141 0.9796 0.9796 1.1178 0.8024 free energy = -0.676854285787E+03 energy without entropy= -0.676854285787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8288 total energy-change (2. order) :-0.3653113E-06 (-0.3266091E-05) number of electron 559.9999956 magnetization augmentation part 35.0977596 magnetization free energy = -0.676854286152E+03 energy without entropy= -0.676854286152E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9630 2 -34.9630 3 -34.6877 4 -34.6877 5 -34.3948 6 -34.3948 7 -34.3948 8 -34.3948 9 -38.3107 10 -38.8304 11 -38.4240 12 -38.4240 13 -38.4611 14 -38.4611 15 -38.4611 16 -38.4611 17 -94.6939 18 -94.6939 19 -94.6939 20 -94.6939 21 -94.4542 22 -94.4542 23 -94.4542 24 -94.4542 25 -93.5112 26 -93.5112 27 -93.2141 28 -93.2141 29 -92.7518 30 -92.7518 31 -92.7518 32 -92.7518 33 -74.0705 34 -74.0705 35 -74.0705 36 -74.0705 37 -74.2398 38 -74.2398 39 -74.2398 40 -74.2398 41 -74.2454 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0.021673 15.90809 3.15499 6.49927 -0.111756 -0.004175 -0.021673 6.18877 4.72330 6.56662 -0.111756 0.004175 -0.021673 12.38769 4.72330 2.57922 0.111756 0.004175 0.021673 12.93046 0.00000 7.65635 -0.101316 0.000000 0.047107 5.64600 0.00000 1.48949 0.101316 -0.000000 -0.047107 11.95965 0.00000 8.92585 0.010124 -0.000000 -0.234707 6.61681 0.00000 0.21999 -0.010124 0.000000 0.234707 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.2017454383 eV energy without entropy= -690.2017454383 energy(sigma->0) = -690.20174544 d Force = 0.1192601E-01[-0.246E-02, 0.263E-01] d Energy = 0.1326333E-01-0.134E-02 d Force = 0.1688968E+02[ 0.178E+02, 0.160E+02] d Ewald = 0.1925733E+02-0.237E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.3297938E-02 (-0.7697614E+00) number of electron 559.9999964 magnetization augmentation part 35.0870289 magnetization free energy = -0.676857583725E+03 energy without entropy= -0.676857583725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.1391403E-01 (-0.1597621E-01) number of electron 559.9999964 magnetization augmentation part 35.0900962 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9179 0.9179 free energy = -0.676871497755E+03 energy without entropy= -0.676871497755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.7145577E-03 (-0.3288785E-03) number of electron 559.9999964 magnetization augmentation part 35.0865189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5137 1.0209 2.0065 free energy = -0.676870783197E+03 energy without entropy= -0.676870783197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.6307106E-05 (-0.2565050E-03) number of electron 559.9999964 magnetization augmentation part 35.0835872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4301 2.3658 0.9623 0.9623 free energy = -0.676870789504E+03 energy without entropy= -0.676870789504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.6393624E-05 (-0.4607629E-04) number of electron 559.9999964 magnetization augmentation part 35.0850749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3739 2.5139 1.0787 1.0787 0.8241 free energy = -0.676870795898E+03 energy without entropy= -0.676870795898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1387278E-05 (-0.1259390E-04) number of electron 559.9999964 magnetization augmentation part 35.0856138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3371 2.5561 1.0880 1.0880 0.9767 0.9767 free energy = -0.676870794511E+03 energy without entropy= -0.676870794511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.5528185E-05 (-0.1008030E-05) number of electron 559.9999964 magnetization augmentation part 35.0856138 magnetization free energy = -0.676870788983E+03 energy without entropy= -0.676870788983E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9619 2 -34.9619 3 -34.6820 4 -34.6820 5 -34.3986 6 -34.3986 7 -34.3986 8 -34.3986 9 -38.3117 10 -38.7942 11 -38.4292 12 -38.4292 13 -38.4718 14 -38.4718 15 -38.4718 16 -38.4718 17 -94.6967 18 -94.6967 19 -94.6967 20 -94.6967 21 -94.4639 22 -94.4639 23 -94.4639 24 -94.4639 25 -93.5064 26 -93.5064 27 -93.1963 28 -93.1963 29 -92.7484 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6.20106 0.002094 0.042206 -0.024018 24.66404 5.89858 6.13392 0.002094 -0.042206 -0.024018 13.36340 5.89858 2.87475 -0.002094 -0.042206 0.024018 22.11366 3.15805 2.51041 0.062911 0.005452 -0.001398 15.91377 3.15805 6.49827 -0.062911 0.005452 0.001398 6.19134 4.72131 6.56540 -0.062911 -0.005452 0.001398 12.39124 4.72131 2.57754 0.062911 -0.005452 -0.001398 12.92983 0.00000 7.65328 -0.053902 -0.000000 0.045675 5.65275 0.00000 1.48966 0.053902 -0.000000 -0.045675 11.96378 0.00000 8.92475 0.015162 -0.000000 -0.126464 6.61880 0.00000 0.21819 -0.015162 -0.000000 0.126464 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.2213233493 eV energy without entropy= -690.2213233493 energy(sigma->0) = -690.22132335 d Force = 0.1879881E-01[ 0.139E-01, 0.237E-01] d Energy = 0.1957791E-01-0.779E-03 d Force = 0.1482809E+02[ 0.149E+02, 0.147E+02] d Ewald = 0.1447929E+02 0.349E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019578 1 .order -0.019665 -0.024747 -0.014584 (g-gl).g = 0.889E-01 g.g = 0.137E+00 gl.gl = 0.701E-01 g(Force) = 0.133E+00 g(Stress)= 0.378E-02 ortho =-0.224E-02 gamma = 1.26935 trial = 0.18408 opt step = 0.49034 (harmonic = 0.44823) maximal distance =0.04593572 next E = -690.233052 (d E = -0.03131) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.3125988E-01 (-0.2133414E+01) number of electron 559.9999974 magnetization augmentation part 35.0664189 magnetization free energy = -0.676839534627E+03 energy without entropy= -0.676839534627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.3879606E-01 (-0.4457552E-01) number of electron 559.9999974 magnetization augmentation part 35.0720293 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9068 0.9068 free energy = -0.676878330683E+03 energy without entropy= -0.676878330683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.1925254E-02 (-0.9074550E-03) number of electron 559.9999974 magnetization augmentation part 35.0654252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5076 1.0217 1.9936 free energy = -0.676876405429E+03 energy without entropy= -0.676876405429E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.6587106E-05 (-0.7054113E-03) number of electron 559.9999974 magnetization augmentation part 35.0599818 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4311 2.3719 0.9607 0.9607 free energy = -0.676876412017E+03 energy without entropy= -0.676876412017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.2383471E-04 (-0.1285250E-03) number of electron 559.9999974 magnetization augmentation part 35.0624952 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3724 2.5182 1.0722 1.0722 0.8271 free energy = -0.676876435851E+03 energy without entropy= -0.676876435851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.3901725E-05 (-0.3353589E-04) number of electron 559.9999974 magnetization augmentation part 35.0633771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3418 2.5628 0.9809 0.9809 1.0922 1.0922 free energy = -0.676876431950E+03 energy without entropy= -0.676876431950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) : 0.1426081E-04 (-0.3263830E-05) number of electron 559.9999974 magnetization augmentation part 35.0636044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 2.6931 1.5811 1.2401 0.8319 0.9836 0.9836 free energy = -0.676876417689E+03 energy without entropy= -0.676876417689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6112 total energy-change (2. order) : 0.4085319E-05 (-0.1365550E-05) number of electron 559.9999974 magnetization augmentation part 35.0636044 magnetization free energy = -0.676876413603E+03 energy without entropy= -0.676876413603E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9604 2 -34.9604 3 -34.6729 4 -34.6729 5 -34.4057 6 -34.4056 7 -34.4057 8 -34.4056 9 -38.3133 10 -38.7330 11 -38.4383 12 -38.4382 13 -38.4884 14 -38.4884 15 -38.4884 16 -38.4884 17 -94.7011 18 -94.7011 19 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3.64184 1.98561 2.93313 -0.010698 0.034868 0.022513 14.95092 1.98561 6.20499 0.010698 0.034868 -0.022513 24.67851 5.89552 6.13822 0.010698 -0.034868 -0.022513 13.36943 5.89552 2.86635 -0.010698 -0.034868 0.022513 22.12472 3.16314 2.50798 -0.019294 0.021747 -0.039320 15.92322 3.16314 6.49660 0.019294 0.021747 0.039320 6.19563 4.71799 6.56337 0.019294 -0.021747 0.039320 12.39713 4.71799 2.57475 -0.019294 -0.021747 -0.039320 12.92878 0.00000 7.64817 0.023740 0.000000 0.042637 5.66397 0.00000 1.48995 -0.023740 0.000000 -0.042637 11.97065 0.00000 8.92291 0.024405 0.000000 0.056865 6.62210 0.00000 0.21521 -0.024405 0.000000 -0.056865 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.2319697823 eV energy without entropy= -690.2319697823 energy(sigma->0) = -690.23196978 d Force = 0.9901101E-02[-0.333E-02, 0.231E-01] d Energy = 0.1064643E-01-0.745E-03 d Force = 0.2516437E+02[ 0.255E+02, 0.249E+02] d Ewald = 0.2456137E+02 0.603E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1745095E-02 (-0.4213359E+00) number of electron 559.9999975 magnetization augmentation part 35.0491935 magnetization free energy = -0.676878162784E+03 energy without entropy= -0.676878162784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.6574088E-02 (-0.8544708E-02) number of electron 559.9999975 magnetization augmentation part 35.0652898 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9873 0.9873 free energy = -0.676884736872E+03 energy without entropy= -0.676884736871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9120 total energy-change (2. order) : 0.3535679E-03 (-0.2152518E-03) number of electron 559.9999975 magnetization augmentation part 35.0663218 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4249 1.0247 1.8250 free energy = -0.676884383304E+03 energy without entropy= -0.676884383304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.2598317E-04 (-0.1091578E-03) number of electron 559.9999975 magnetization augmentation part 35.0637172 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4012 2.2686 0.9675 0.9675 free energy = -0.676884409287E+03 energy without entropy= -0.676884409287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) :-0.1800696E-04 (-0.1713071E-04) number of electron 559.9999975 magnetization augmentation part 35.0631908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3853 2.4702 1.1074 1.1074 0.8561 free energy = -0.676884427294E+03 energy without entropy= -0.676884427294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.6275608E-05 (-0.5488386E-05) number of electron 559.9999975 magnetization augmentation part 35.0631908 magnetization free energy = -0.676884433569E+03 energy without entropy= -0.676884433569E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9518 2 -34.9518 3 -34.6711 4 -34.6711 5 -34.4028 6 -34.4028 7 -34.4028 8 -34.4028 9 -38.3051 10 -38.7244 11 -38.4372 12 -38.4372 13 -38.4864 14 -38.4864 15 -38.4864 16 -38.4864 17 -94.6964 18 -94.6964 19 -94.6964 20 -94.6964 21 -94.4868 22 -94.4868 23 -94.4868 24 -94.4868 25 -93.4902 26 -93.4902 27 -93.1535 28 -93.1535 29 -92.7390 30 -92.7390 31 -92.7390 32 -92.7390 33 -74.1145 34 -74.1145 35 -74.1145 36 -74.1145 37 -74.2491 38 -74.2491 39 -74.2491 40 -74.2491 41 -74.2401 42 -74.2401 43 -74.2401 44 -74.2401 45 -74.3821 46 -74.3821 47 -74.3821 48 -74.3821 49 -74.2670 50 -74.2670 51 -74.2670 52 -74.2670 53 -74.1648 54 -74.1648 55 -74.1648 56 -74.1648 57 -74.3667 58 -74.3667 59 -74.3667 60 -74.3667 61 -73.8515 62 -73.8515 63 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-0.003379 -0.020715 0.043695 10.64269 1.69666 2.25183 0.003379 -0.020715 -0.043695 19.95509 1.98280 5.28677 -0.013735 0.007878 0.067442 18.09739 1.98280 3.71767 0.013735 0.007878 -0.067442 8.36891 5.89811 3.78330 0.013735 -0.007878 -0.067442 10.22661 5.89811 5.35241 -0.013735 -0.007878 0.067442 19.37011 1.56354 6.69461 0.191632 0.023159 0.017908 18.68238 1.56354 2.30983 -0.191632 0.023159 -0.017908 8.95389 6.31736 2.37547 -0.191632 -0.023159 -0.017908 9.64162 6.31736 6.76025 0.191632 -0.023159 0.017908 3.64183 1.98803 2.92900 -0.007382 -0.007435 0.019374 14.95368 1.98803 6.20671 0.007382 -0.007435 -0.019374 24.68217 5.89287 6.14108 0.007382 0.007435 -0.019374 13.37032 5.89287 2.86336 -0.007382 0.007435 0.019374 22.12646 3.16536 2.50800 -0.012290 0.019121 -0.036072 15.92603 3.16536 6.49644 0.012290 0.019121 0.036072 6.19754 4.71554 6.56208 0.012290 -0.019121 0.036072 12.39797 4.71554 2.57363 -0.012290 -0.019121 -0.036072 12.92728 0.00000 7.64590 0.051225 0.000000 0.023429 5.66823 0.00000 1.48982 -0.051225 0.000000 -0.023429 11.97317 0.00000 8.92198 0.014817 0.000000 -0.005168 6.62235 0.00000 0.21374 -0.014817 0.000000 0.005168 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.2487034306 eV energy without entropy= -690.2487034306 energy(sigma->0) = -690.24870343 d Force = 0.1553754E-01[ 0.127E-01, 0.184E-01] d Energy = 0.1673365E-01-0.120E-02 d Force = 0.9636229E+01[ 0.971E+01, 0.957E+01] d Ewald = 0.1310552E+02-0.347E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016734 1 .order -0.016786 -0.019704 -0.013867 (g-gl).g = 0.806E-01 g.g = 0.863E-01 gl.gl = 0.137E+00 g(Force) = 0.815E-01 g(Stress)= 0.484E-02 ortho =-0.102E-01 gamma = 0.58724 trial = 0.24533 opt step = 0.98133 (harmonic = 0.82811) maximal distance =0.06300346 next E = -690.268251 (d E = -0.03628) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.6507050E-01 (-0.3794462E+01) number of electron 559.9999983 magnetization augmentation part 35.0185647 magnetization free energy = -0.676819356795E+03 energy without entropy= -0.676819356795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.5985282E-01 (-0.7846695E-01) number of electron 559.9999983 magnetization augmentation part 35.0680874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9667 0.9667 free energy = -0.676879209615E+03 energy without entropy= -0.676879209615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9088 total energy-change (2. order) : 0.3021255E-02 (-0.1876832E-02) number of electron 559.9999983 magnetization augmentation part 35.0685481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4274 1.0286 1.8262 free energy = -0.676876188360E+03 energy without entropy= -0.676876188360E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.2166211E-03 (-0.1013196E-02) number of electron 559.9999983 magnetization augmentation part 35.0597270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4044 2.2847 0.9643 0.9643 free energy = -0.676876404981E+03 energy without entropy= -0.676876404981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9120 total energy-change (2. order) :-0.1302398E-03 (-0.1661212E-03) number of electron 559.9999983 magnetization augmentation part 35.0582749 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3835 2.4774 1.0955 1.0955 0.8655 free energy = -0.676876535221E+03 energy without entropy= -0.676876535221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.3507693E-04 (-0.5063135E-04) number of electron 559.9999983 magnetization augmentation part 35.0592409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4037 2.6149 1.1624 1.1624 1.0394 1.0394 free energy = -0.676876570298E+03 energy without entropy= -0.676876570298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.9438692E-05 (-0.6727496E-05) number of electron 559.9999983 magnetization augmentation part 35.0592409 magnetization free energy = -0.676876560859E+03 energy without entropy= -0.676876560859E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.9243 2 -34.9243 3 -34.6675 4 -34.6675 5 -34.3935 6 -34.3934 7 -34.3935 8 -34.3934 9 -38.2770 10 -38.7042 11 -38.4348 12 -38.4348 13 -38.4792 14 -38.4792 15 -38.4792 16 -38.4792 17 -94.6792 18 -94.6792 19 -94.6792 20 -94.6792 21 -94.5087 22 -94.5087 23 -94.5087 24 -94.5087 25 -93.4658 26 -93.4658 27 -93.1162 28 -93.1162 29 -92.7254 30 -92.7254 31 -92.7254 32 -92.7254 33 -74.1070 34 -74.1070 35 -74.1070 36 -74.1070 37 -74.2742 38 -74.2742 39 -74.2742 40 -74.2742 41 -74.1878 42 -74.1878 43 -74.1878 44 -74.1878 45 -74.3473 46 -74.3473 47 -74.3473 48 -74.3473 49 -74.3055 50 -74.3055 51 -74.3055 52 -74.3055 53 -74.1801 54 -74.1801 55 -74.1801 56 -74.1801 57 -74.3550 58 -74.3550 59 -74.3550 60 -74.3550 61 -73.8780 62 -73.8780 63 -73.8780 64 -73.8780 65 -74.7727 66 -74.7727 67 -74.1416 68 -74.1416 69 -74.6142 70 -74.6142 71 -74.6142 72 -74.6142 73 -74.5766 74 -74.5766 75 -74.5766 76 -74.5766 77 -74.8643 78 -74.8643 79 -74.8643 80 -74.8643 81 -74.5804 82 -74.5804 83 -74.5804 84 -74.5804 85 -74.4518 86 -74.4518 87 -38.1310 88 -38.1310 89 -38.6711 90 -38.6711 91 -37.2624 92 -37.2624 93 -38.2180 94 -38.2180 95 -37.6854 96 -37.6853 97 -37.6854 98 -37.6853 99 -38.1140 100 -38.1141 101 -38.1140 102 -38.1141 103 -38.1004 104 -38.1004 105 -38.1004 106 -38.1004 107 -38.1129 108 -38.1130 109 -38.1129 110 -38.1130 111 -38.5026 112 -38.5025 113 -38.5026 114 -38.5025 115 -38.4265 116 -38.4265 117 -38.4265 118 -38.4265 119 -38.1736 120 -38.1736 121 -38.1736 122 -38.1736 123 -37.8242 124 -37.8242 125 -37.8242 126 -37.8242 127 -38.0401 128 -38.0401 129 -37.9592 130 -37.9592 E-fermi : 0.3638 XC(G=0): -8.9197 alpha+bet : -8.3068 Fermi energy: 0.3638485155 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.6586 2.00000 2 -27.6586 2.00000 3 -27.4153 2.00000 4 -27.4153 2.00000 5 -27.1450 2.00000 6 -27.1449 2.00000 7 -27.1343 2.00000 8 -27.1341 2.00000 9 -23.2243 2.00000 10 -23.2117 2.00000 11 -23.1651 2.00000 12 -23.1605 2.00000 13 -22.9621 2.00000 14 -22.9555 2.00000 15 -22.8893 2.00000 16 -22.8835 2.00000 17 -19.7468 2.00000 18 -19.6515 2.00000 19 -19.6469 2.00000 20 -19.5234 2.00000 21 -19.4658 2.00000 22 -19.4264 2.00000 23 -19.4159 2.00000 24 -19.4113 2.00000 25 -19.3958 2.00000 26 -19.3721 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2.00000 227 -1.3802 2.00000 228 -1.3185 2.00000 229 -1.3173 2.00000 230 -1.2997 2.00000 231 -1.2759 2.00000 232 -1.2633 2.00000 233 -1.1982 2.00000 234 -1.1965 2.00000 235 -1.1132 2.00000 236 -1.0835 2.00000 237 -1.0360 2.00000 238 -1.0151 2.00000 239 -0.9853 2.00000 240 -0.9638 2.00000 241 -0.9490 2.00000 242 -0.9221 2.00000 243 -0.9031 2.00000 244 -0.8668 2.00000 245 -0.8648 2.00000 246 -0.8485 2.00000 247 -0.8451 2.00000 248 -0.8200 2.00000 249 -0.8100 2.00000 250 -0.7884 2.00000 251 -0.7859 2.00000 252 -0.7775 2.00000 253 -0.7352 2.00000 254 -0.7122 2.00000 255 -0.6969 2.00000 256 -0.6635 2.00000 257 -0.6623 2.00000 258 -0.6312 2.00000 259 -0.6193 2.00000 260 -0.6083 2.00000 261 -0.5877 2.00000 262 -0.5816 2.00000 263 -0.5394 2.00000 264 -0.5078 2.00000 265 -0.5065 2.00000 266 -0.4737 2.00000 267 -0.4518 2.00000 268 -0.4499 2.00000 269 -0.4342 2.00000 270 -0.4059 2.00000 271 -0.4049 2.00000 272 -0.3841 2.00000 273 -0.3557 2.00000 274 -0.3488 2.00000 275 -0.3379 2.00000 276 -0.3376 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FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1217.49857 1217.49857 1217.49857 Ewald -5969.15549 -8583.98614 -7420.47025 0.00000 -0.00000 448.99407 Hartree 5382.46712 3693.86883 4245.55067 -0.00005 -0.00001 312.14771 E(xc) -2512.45391 -2517.07036 -2513.37062 0.00024 0.00002 1.38578 Local -7783.15723 -3671.54486 -5182.09940 0.00198 0.00005 -746.17396 n-local -694.47423 -702.62823 -695.01228 0.01457 -0.00655 -1.01598 augment 157.42803 169.11844 155.12337 -0.00086 -0.00034 0.32454 Kinetic 10215.37592 10407.12881 10204.61298 0.04817 -0.00341 -15.39866 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.13111 -14.81888 -13.69854 -0.00000 0.00000 0.42281 ------------------------------------------------------------------------------------- Total 0.39767 -2.43382 -1.86550 0.00000 0.00000 0.68632 in kB 0.44923 -2.74943 -2.10741 0.00000 0.00000 0.77532 external 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-0.136326 0.009108 14.96198 1.99531 6.21185 -0.002794 -0.136326 -0.009108 24.69314 5.88494 6.14963 -0.002794 0.136326 -0.009108 13.37298 5.88494 2.85442 0.002794 0.136326 0.009108 22.13167 3.17205 2.50806 0.009371 0.011597 -0.025798 15.93445 3.17205 6.49598 -0.009371 0.011597 0.025798 6.20329 4.70820 6.55820 -0.009371 -0.011597 0.025798 12.40050 4.70820 2.57029 0.009371 -0.011597 -0.025798 12.92279 0.00000 7.63907 0.134271 0.000000 -0.034249 5.68100 0.00000 1.48942 -0.134271 0.000000 0.034249 11.98071 0.00000 8.91916 -0.016585 0.000000 -0.188361 6.62308 0.00000 0.20933 0.016585 0.000000 0.188361 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.2663654264 eV energy without entropy= -690.2663654264 energy(sigma->0) = -690.26636543 d Force = 0.1483674E-01[-0.831E-02, 0.380E-01] d Energy = 0.1766200E-01-0.283E-02 d Force = 0.2974043E+02[ 0.304E+02, 0.291E+02] d Ewald = 0.4015500E+02-0.104E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1552647E-02 (-0.2664720E+00) number of electron 559.9999984 magnetization augmentation part 35.0436316 magnetization free energy = -0.676878122944E+03 energy without entropy= -0.676878122944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.3859954E-02 (-0.5431136E-02) number of electron 559.9999984 magnetization augmentation part 35.0587266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0826 1.0826 free energy = -0.676881982898E+03 energy without entropy= -0.676881982898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.2444493E-03 (-0.1334690E-03) number of electron 559.9999984 magnetization augmentation part 35.0622530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 1.0923 1.6954 free energy = -0.676881738449E+03 energy without entropy= -0.676881738449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.1442672E-04 (-0.5721040E-04) number of electron 559.9999984 magnetization augmentation part 35.0601441 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4350 2.2052 1.0499 1.0499 free energy = -0.676881752875E+03 energy without entropy= -0.676881752875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9600 total energy-change (2. order) :-0.1739559E-04 (-0.8982273E-05) number of electron 559.9999984 magnetization augmentation part 35.0593755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 2.4075 1.1472 1.1472 0.8692 free energy = -0.676881770271E+03 energy without entropy= -0.676881770271E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6304 total energy-change (2. order) :-0.4636218E-05 (-0.1710054E-05) number of electron 559.9999984 magnetization augmentation part 35.0593755 magnetization free energy = -0.676881774907E+03 energy without entropy= -0.676881774907E+03 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----------------------------------------------------------------------------------------------- -.187E-09 -.894E-10 -.824E-10 0.110E-12 0.507E-12 0.199E-12 -.293E-13 -.133E-13 -.142E-13 0.282E-11 0.310E-11 -.820E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.34994 0.00000 3.96400 -0.061834 -0.000000 -0.046727 5.25644 0.00000 5.16251 0.061834 -0.000000 0.046727 2.83259 0.00000 8.29973 0.092598 -0.000000 0.011864 15.77378 0.00000 0.82678 -0.092598 -0.000000 -0.011864 22.58776 4.88732 7.68270 -0.093712 0.048052 0.013071 15.48257 4.88732 1.32156 0.093712 0.048052 -0.013071 5.75059 2.99210 1.38268 0.093712 -0.048052 -0.013071 12.85578 2.99210 7.74382 -0.093712 -0.048052 0.013071 9.30319 0.00000 4.56325 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.43720 3.93971 4.59381 0.000000 -0.000000 0.000000 14.16918 3.93971 4.53269 0.000000 -0.000000 0.000000 19.28595 3.99548 2.20267 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12.40142 4.70588 2.56945 0.020747 -0.012129 -0.017360 12.92259 0.00000 7.63700 0.104274 -0.000000 -0.034759 5.68378 0.00000 1.48951 -0.104274 -0.000000 0.034759 11.98294 0.00000 8.91733 -0.027428 -0.000000 -0.178829 6.62344 0.00000 0.20918 0.027428 -0.000000 0.178829 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.2797447344 eV energy without entropy= -690.2797447344 energy(sigma->0) = -690.27974473 d Force = 0.1225420E-01[ 0.111E-01, 0.134E-01] d Energy = 0.1337931E-01-0.113E-02 d Force = 0.4304063E+01[ 0.435E+01, 0.426E+01] d Ewald = 0.8084048E+01-0.378E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013379 1 .order -0.013430 -0.014652 -0.012208 (g-gl).g = 0.176E+00 g.g = 0.172E+00 gl.gl = 0.863E-01 g(Force) = 0.168E+00 g(Stress)= 0.390E-02 ortho =-0.650E-02 gamma = 2.03776 trial = 0.09227 opt step = 0.36907 (harmonic = 0.55325) maximal distance =0.05159597 next E = -690.310293 (d E = -0.04393) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.3128068E-01 (-0.2399435E+01) number of electron 559.9999979 magnetization augmentation part 35.0123959 magnetization free energy = -0.676850489588E+03 energy without entropy= -0.676850489588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.3469328E-01 (-0.4955099E-01) number of electron 559.9999979 magnetization augmentation part 35.0583855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0824 1.0824 free energy = -0.676885182869E+03 energy without entropy= -0.676885182869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.2163982E-02 (-0.1184873E-02) number of electron 559.9999979 magnetization augmentation part 35.0673119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3970 1.0827 1.7114 free energy = -0.676883018887E+03 energy without entropy= -0.676883018887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.1137442E-03 (-0.5253197E-03) number of electron 559.9999979 magnetization augmentation part 35.0603435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4242 2.1864 1.0432 1.0432 free energy = -0.676883132631E+03 energy without entropy= -0.676883132631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9728 total energy-change (2. order) :-0.1258486E-03 (-0.8126230E-04) number of electron 559.9999979 magnetization augmentation part 35.0581381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3876 2.3894 1.1424 1.1424 0.8763 free energy = -0.676883258480E+03 energy without entropy= -0.676883258480E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.2787123E-04 (-0.1619348E-04) number of electron 559.9999979 magnetization augmentation part 35.0582221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3957 2.3541 1.5107 1.1292 0.9923 0.9923 free energy = -0.676883286351E+03 energy without entropy= -0.676883286351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7840 total energy-change (2. order) : 0.2132874E-05 (-0.2763172E-05) number of electron 559.9999979 magnetization augmentation part 35.0582221 magnetization free energy = -0.676883284218E+03 energy without entropy= -0.676883284218E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8926 2 -34.8926 3 -34.6462 4 -34.6462 5 -34.3839 6 -34.3839 7 -34.3839 8 -34.3839 9 -38.3070 10 -38.6509 11 -38.4114 12 -38.4114 13 -38.4721 14 -38.4721 15 -38.4721 16 -38.4721 17 -94.6655 18 -94.6655 19 -94.6655 20 -94.6655 21 -94.5063 22 -94.5063 23 -94.5063 24 -94.5063 25 -93.4492 26 -93.4492 27 -93.0698 28 -93.0698 29 -92.7091 30 -92.7091 31 -92.7091 32 -92.7091 33 -74.1368 34 -74.1368 35 -74.1368 36 -74.1368 37 -74.2252 38 -74.2252 39 -74.2252 40 -74.2252 41 -74.2056 42 -74.2057 43 -74.2056 44 -74.2057 45 -74.3596 46 -74.3595 47 -74.3596 48 -74.3595 49 -74.3080 50 -74.3080 51 -74.3080 52 -74.3080 53 -74.1769 54 -74.1769 55 -74.1769 56 -74.1769 57 -74.3235 58 -74.3235 59 -74.3235 60 -74.3235 61 -73.8548 62 -73.8548 63 -73.8548 64 -73.8548 65 -74.7129 66 -74.7129 67 -74.1314 68 -74.1314 69 -74.5842 70 -74.5842 71 -74.5842 72 -74.5842 73 -74.6052 74 -74.6052 75 -74.6052 76 -74.6052 77 -74.8439 78 -74.8439 79 -74.8439 80 -74.8439 81 -74.5597 82 -74.5597 83 -74.5597 84 -74.5597 85 -74.4368 86 -74.4368 87 -38.1110 88 -38.1110 89 -38.5703 90 -38.5703 91 -37.2893 92 -37.2893 93 -38.2313 94 -38.2313 95 -37.6650 96 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0.112744 0.056391 -0.036268 18.59680 1.60474 2.30577 -0.112744 0.056391 0.036268 8.86237 6.27221 2.36358 -0.112744 -0.056391 0.036268 9.75175 6.27221 6.75697 0.112744 -0.056391 -0.036268 3.64231 1.99964 2.90379 0.003591 -0.076794 0.025615 14.97180 1.99964 6.21676 -0.003591 -0.076794 -0.025615 24.70623 5.87730 6.15895 -0.003591 0.076794 -0.025615 13.37674 5.87730 2.84597 0.003591 0.076794 0.025615 22.13860 3.17802 2.50911 0.054336 0.013984 0.006829 15.94437 3.17802 6.49581 -0.054336 0.013984 -0.006829 6.20994 4.69892 6.55362 -0.054336 -0.013984 -0.006829 12.40417 4.69892 2.56693 0.054336 -0.013984 0.006829 12.92200 0.00000 7.63077 0.016188 0.000000 -0.036715 5.69212 0.00000 1.48978 -0.016188 0.000000 0.036715 11.98962 0.00000 8.91180 -0.059981 0.000000 -0.152086 6.62450 0.00000 0.20875 0.059981 0.000000 0.152086 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.3049908549 eV energy without entropy= -690.3049908549 energy(sigma->0) = -690.30499085 d Force = 0.2230413E-01[ 0.112E-01, 0.334E-01] d Energy = 0.2524612E-01-0.294E-02 d Force = 0.1347649E+02[ 0.139E+02, 0.130E+02] d Ewald = 0.2482358E+02-0.113E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.2134315E+00 (-0.9609498E+01) number of electron 559.9999999 magnetization augmentation part 34.9571128 magnetization free energy = -0.676669854895E+03 energy without entropy= -0.676669854895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.1405233E+00 (-0.2065376E+00) number of electron 559.9999998 magnetization augmentation part 35.0513270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0697 1.0697 free energy = -0.676810378224E+03 energy without entropy= -0.676810378224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.8924535E-02 (-0.4871679E-02) number of electron 559.9999998 magnetization augmentation part 35.0647866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 1.0755 1.6871 free energy = -0.676801453689E+03 energy without entropy= -0.676801453689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.2085678E-03 (-0.2204460E-02) number of electron 559.9999999 magnetization augmentation part 35.0494921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3993 2.1407 1.0286 1.0286 free energy = -0.676801662256E+03 energy without entropy= -0.676801662256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9728 total energy-change (2. order) :-0.4716560E-03 (-0.3416831E-03) number of electron 559.9999999 magnetization augmentation part 35.0453048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 2.3561 1.1264 1.1264 0.8953 free energy = -0.676802133912E+03 energy without entropy= -0.676802133912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.1115210E-03 (-0.6797678E-04) number of electron 559.9999999 magnetization augmentation part 35.0454951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4034 2.3357 1.6021 1.0744 1.0023 1.0023 free energy = -0.676802245433E+03 energy without entropy= -0.676802245433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) : 0.1223931E-04 (-0.1137717E-04) number of electron 559.9999999 magnetization augmentation part 35.0448133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4388 2.5209 2.0019 1.1349 0.9469 1.0142 1.0142 free energy = -0.676802233194E+03 energy without entropy= -0.676802233194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.1037719E-05 (-0.3724779E-05) number of electron 559.9999999 magnetization augmentation part 35.0448133 magnetization free energy = -0.676802234232E+03 energy without entropy= -0.676802234232E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8469 2 -34.8469 3 -34.6143 4 -34.6143 5 -34.3696 6 -34.3696 7 -34.3696 8 -34.3696 9 -38.3578 10 -38.5738 11 -38.3774 12 -38.3774 13 -38.4578 14 -38.4578 15 -38.4578 16 -38.4578 17 -94.6460 18 -94.6460 19 -94.6460 20 -94.6460 21 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14.98656 2.00615 6.22408 -0.005006 0.012656 -0.050946 24.72588 5.86584 6.17288 -0.005006 -0.012656 -0.050946 13.38237 5.86584 2.83335 0.005006 -0.012656 0.050946 22.14900 3.18698 2.51071 0.121393 0.017827 0.055517 15.95926 3.18698 6.49553 -0.121393 0.017827 -0.055517 6.21993 4.68501 6.54673 -0.121393 -0.017827 -0.055517 12.40968 4.68501 2.56191 0.121393 -0.017827 0.055517 12.92081 0.00000 7.61830 -0.154079 0.000000 -0.042403 5.70879 0.00000 1.49033 0.154079 0.000000 0.042403 12.00298 0.00000 8.90075 -0.124520 0.000000 -0.108246 6.62663 0.00000 0.20789 0.124520 0.000000 0.108246 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.2671776949 eV energy without entropy= -690.2671776949 energy(sigma->0) = -690.26717769 d Force =-0.4509642E-01[-0.113E+00, 0.225E-01] d Energy =-0.3781316E-01-0.728E-02 d Force = 0.2938839E+02[ 0.310E+02, 0.278E+02] d Ewald = 0.5213047E+02-0.227E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1050740E-01 (-0.6300660E+01) number of electron 559.9999979 magnetization augmentation part 35.1411384 magnetization free energy = -0.676791725797E+03 energy without entropy= -0.676791725797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.9170064E-01 (-0.1273063E+00) number of electron 559.9999979 magnetization augmentation part 35.0704238 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0716 1.0716 free energy = -0.676883426440E+03 energy without entropy= -0.676883426440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.6389769E-02 (-0.3488028E-02) number of electron 559.9999979 magnetization augmentation part 35.0419283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 1.1822 1.5192 free energy = -0.676877036671E+03 energy without entropy= -0.676877036671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.1059776E-04 (-0.1166883E-02) number of electron 559.9999979 magnetization augmentation part 35.0520725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4643 2.2665 1.0632 1.0632 free energy = -0.676877047268E+03 energy without entropy= -0.676877047268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9568 total energy-change (2. order) :-0.3738970E-03 (-0.2077625E-03) number of electron 559.9999979 magnetization augmentation part 35.0559090 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4088 2.4500 1.1541 1.1541 0.8769 free energy = -0.676877421165E+03 energy without entropy= -0.676877421165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.2418533E-04 (-0.4374920E-04) number of electron 559.9999979 magnetization augmentation part 35.0558047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3904 2.4268 1.3042 1.3042 0.9584 0.9584 free energy = -0.676877445351E+03 energy without entropy= -0.676877445351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.2354726E-04 (-0.6592672E-05) number of electron 559.9999979 magnetization augmentation part 35.0564184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4408 2.5157 1.8382 1.2822 0.9651 1.0219 1.0219 free energy = -0.676877421803E+03 energy without entropy= -0.676877421803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 8) --------------------------------------- -------------------------------------------- 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15.94721 3.17973 6.49574 -0.067577 0.014333 -0.016436 6.21185 4.69627 6.55229 -0.067577 -0.014333 -0.016436 12.40522 4.69627 2.56598 0.067577 -0.014333 0.016436 12.92177 0.00000 7.62839 -0.015419 0.000000 -0.038368 5.69530 0.00000 1.48989 0.015419 0.000000 0.038368 11.99217 0.00000 8.90969 -0.072056 0.000000 -0.142720 6.62491 0.00000 0.20859 0.072056 0.000000 0.142720 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.3078645613 eV energy without entropy= -690.3078645613 energy(sigma->0) = -690.30786456 d Force = 0.4499819E-01[-0.106E-02, 0.911E-01] d Energy = 0.4068687E-01 0.431E-02 d Force =-0.2416713E+02[-0.231E+02,-0.252E+02] d Ewald =-0.4249948E+02 0.183E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.5784603E-02 (-0.7185786E-01) number of electron 559.9999979 magnetization augmentation part 35.0549674 magnetization free energy = -0.676883206407E+03 energy without entropy= -0.676883206407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.1092766E-02 (-0.1586328E-02) number of electron 559.9999979 magnetization augmentation part 35.0603538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1110 1.1110 free energy = -0.676884299173E+03 energy without entropy= -0.676884299173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.1782579E-03 (-0.6316851E-04) number of electron 559.9999979 magnetization augmentation part 35.0636676 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5632 1.0547 2.0716 free energy = -0.676884120915E+03 energy without entropy= -0.676884120915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.2140496E-04 (-0.2687937E-04) number of electron 559.9999979 magnetization augmentation part 35.0627491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4555 2.3967 0.9849 0.9849 free energy = -0.676884099510E+03 energy without entropy= -0.676884099510E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.2493405E-05 (-0.4477826E-05) number of electron 559.9999979 magnetization augmentation part 35.0627491 magnetization free energy = -0.676884102003E+03 energy without entropy= -0.676884102003E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8794 2 -34.8794 3 -34.6365 4 -34.6365 5 -34.3826 6 -34.3825 7 -34.3826 8 -34.3825 9 -38.3131 10 -38.6205 11 -38.4064 12 -38.4064 13 -38.4688 14 -38.4688 15 -38.4688 16 -38.4688 17 -94.6611 18 -94.6611 19 -94.6611 20 -94.6611 21 -94.4963 22 -94.4963 23 -94.4963 24 -94.4963 25 -93.4489 26 -93.4489 27 -93.0494 28 -93.0494 29 -92.7058 30 -92.7058 31 -92.7058 32 -92.7058 33 -74.1371 34 -74.1370 35 -74.1371 36 -74.1370 37 -74.2172 38 -74.2172 39 -74.2172 40 -74.2172 41 -74.2087 42 -74.2087 43 -74.2087 44 -74.2087 45 -74.3546 46 -74.3546 47 -74.3546 48 -74.3546 49 -74.2929 50 -74.2929 51 -74.2929 52 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0.034154 0.022916 15.19239 2.65606 3.24494 0.036780 0.034154 -0.022916 24.92903 5.21865 3.18898 0.036780 -0.034154 -0.022916 13.16430 5.21865 5.81676 -0.036780 -0.034154 0.022916 19.98766 5.76523 1.37310 -0.004618 -0.010165 -0.018211 18.10567 5.76523 7.63264 0.004618 -0.010165 0.018211 8.36904 2.10949 7.68860 0.004618 0.010165 0.018211 10.25102 2.10949 1.42906 -0.004618 0.010165 -0.018211 19.25888 2.17577 5.93218 0.163105 0.009029 0.095689 18.83445 2.17577 3.07357 -0.163105 0.009029 -0.095689 9.09781 5.69895 3.12953 -0.163105 -0.009029 -0.095689 9.52224 5.69895 5.98814 0.163105 -0.009029 0.095689 3.54870 2.97538 3.02888 -0.002419 0.001558 0.022887 15.07136 2.97538 6.08878 0.002419 0.001558 -0.022887 24.80799 4.89933 6.03282 0.002419 -0.001558 -0.022887 13.28534 4.89933 2.97292 -0.002419 -0.001558 0.022887 11.97646 0.00000 7.92331 0.079623 0.000000 -0.006933 6.64360 0.00000 1.19435 -0.079623 0.000000 0.006933 1.76183 0.00000 1.98414 0.051027 0.000000 0.023631 16.85823 0.00000 7.13352 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12.40739 4.69468 2.56595 0.052094 -0.019543 0.010432 12.92297 0.00000 7.62735 -0.008538 0.000000 -0.038047 5.69709 0.00000 1.49031 0.008538 0.000000 0.038047 11.99377 0.00000 8.90786 -0.069061 0.000000 -0.065875 6.62629 0.00000 0.20980 0.069061 0.000000 0.065875 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.3185405624 eV energy without entropy= -690.3185405624 energy(sigma->0) = -690.31854056 d Force = 0.1019515E-01[ 0.813E-02, 0.123E-01] d Energy = 0.1067600E-01-0.481E-03 d Force =-0.3399289E+01[-0.340E+01,-0.339E+01] d Ewald =-0.1327169E+01-0.207E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010676 1 .order -0.010688 -0.012867 -0.008509 (g-gl).g = 0.366E-01 g.g = 0.746E-01 gl.gl = 0.172E+00 g(Force) = 0.722E-01 g(Stress)= 0.241E-02 ortho = 0.790E-02 gamma = 0.21247 trial = 0.16875 opt step = 0.49819 (harmonic = 0.49819) maximal distance =0.01671810 next E = -690.326858 (d E = -0.01899) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.2839310E-02 (-0.2740904E+00) number of electron 559.9999977 magnetization augmentation part 35.0589869 magnetization free energy = -0.676881260200E+03 energy without entropy= -0.676881260200E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.4222157E-02 (-0.6084860E-02) number of electron 559.9999977 magnetization augmentation part 35.0695971 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1188 1.1188 free energy = -0.676885482357E+03 energy without entropy= -0.676885482357E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.6717135E-03 (-0.2394226E-03) number of electron 559.9999977 magnetization augmentation part 35.0759459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5685 1.0520 2.0849 free energy = -0.676884810643E+03 energy without entropy= -0.676884810643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) : 0.7723462E-04 (-0.1023135E-03) number of electron 559.9999977 magnetization augmentation part 35.0741518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4574 2.3965 0.9878 0.9878 free energy = -0.676884733408E+03 energy without entropy= -0.676884733408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) :-0.7068615E-05 (-0.1700857E-04) number of electron 559.9999977 magnetization augmentation part 35.0733346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3771 2.3779 1.1558 1.1558 0.8190 free energy = -0.676884740477E+03 energy without entropy= -0.676884740477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.2916204E-07 (-0.4324690E-05) number of electron 559.9999977 magnetization augmentation part 35.0733346 magnetization free energy = -0.676884740506E+03 energy without entropy= -0.676884740506E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8729 2 -34.8729 3 -34.6309 4 -34.6309 5 -34.3851 6 -34.3851 7 -34.3851 8 -34.3851 9 -38.3010 10 -38.5901 11 -38.4122 12 -38.4122 13 -38.4643 14 -38.4643 15 -38.4643 16 -38.4643 17 -94.6575 18 -94.6575 19 -94.6575 20 -94.6575 21 -94.4789 22 -94.4789 23 -94.4789 24 -94.4789 25 -93.4581 26 -93.4581 27 -93.0396 28 -93.0396 29 -92.7070 30 -92.7070 31 -92.7070 32 -92.7070 33 -74.1201 34 -74.1201 35 -74.1201 36 -74.1201 37 -74.2265 38 -74.2265 39 -74.2265 40 -74.2265 41 -74.2017 42 -74.2017 43 -74.2017 44 -74.2017 45 -74.3332 46 -74.3332 47 -74.3332 48 -74.3332 49 -74.2624 50 -74.2624 51 -74.2624 52 -74.2624 53 -74.1687 54 -74.1687 55 -74.1687 56 -74.1687 57 -74.3257 58 -74.3257 59 -74.3257 60 -74.3257 61 -73.8448 62 -73.8448 63 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5.70059 0.00000 1.49112 -0.005778 -0.000000 0.037824 11.99691 0.00000 8.90430 -0.062903 0.000000 0.086699 6.62898 0.00000 0.21217 0.062903 0.000000 -0.086699 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.3268729839 eV energy without entropy= -690.3268729839 energy(sigma->0) = -690.32687298 d Force = 0.8065862E-02[ 0.256E-03, 0.159E-01] d Energy = 0.8332422E-02-0.267E-03 d Force =-0.6664776E+01[-0.668E+01,-0.665E+01] d Ewald =-0.2619793E+01-0.404E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.9642348E-02 (-0.1351124E+00) number of electron 559.9999979 magnetization augmentation part 35.0767804 magnetization free energy = -0.676894382825E+03 energy without entropy= -0.676894382825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.2442026E-02 (-0.3069075E-02) number of electron 559.9999979 magnetization augmentation part 35.0755389 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0227 1.0227 free energy = -0.676896824851E+03 energy without entropy= -0.676896824851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.1850487E-03 (-0.8234731E-04) number of electron 559.9999979 magnetization augmentation part 35.0759632 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3810 1.1253 1.6367 free energy = -0.676896639802E+03 energy without entropy= -0.676896639802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) : 0.2937249E-04 (-0.3440463E-04) number of electron 559.9999979 magnetization augmentation part 35.0762624 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4040 2.2542 0.9789 0.9789 free energy = -0.676896610430E+03 energy without entropy= -0.676896610430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.3118999E-05 (-0.4666137E-05) number of electron 559.9999979 magnetization augmentation part 35.0762624 magnetization free energy = -0.676896613549E+03 energy without entropy= -0.676896613549E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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4.36403 0.049462 0.024079 -0.018666 7.38964 2.62010 4.41732 0.049462 -0.024079 -0.018666 11.24293 2.62010 4.70143 -0.049462 -0.024079 0.018666 16.73597 2.69841 9.05791 0.010286 -0.030078 0.069563 21.38034 2.69841 -0.04574 -0.010286 -0.030078 -0.069563 11.63847 5.17223 0.00756 -0.010286 0.030078 -0.069563 6.99410 5.17223 9.11120 0.010286 0.030078 0.069563 3.84739 0.00000 2.22812 0.084042 0.000000 0.107133 14.78518 0.00000 6.89064 -0.084042 0.000000 -0.107133 1.95068 0.00000 5.22609 0.093632 0.000000 0.013262 16.68189 0.00000 3.89267 -0.093632 0.000000 -0.013262 22.97684 6.10876 1.25899 0.025069 -0.025523 -0.003148 15.13948 6.10876 7.75318 -0.025069 -0.025523 0.003148 5.39761 1.76189 7.80647 -0.025069 0.025523 0.003148 13.23497 1.76189 1.31229 0.025069 0.025523 -0.003148 20.07814 3.84878 8.35675 -0.028300 0.059286 -0.035640 18.03817 3.84878 0.65542 0.028300 0.059286 0.035640 8.29630 4.02186 0.70871 0.028300 -0.059286 0.035640 10.33627 4.02186 8.41004 -0.028300 -0.059286 -0.035640 20.64176 4.11826 3.76771 -0.094676 -0.040083 -0.023445 17.47455 4.11826 5.24446 0.094676 -0.040083 0.023445 7.73268 3.75238 5.29775 0.094676 0.040083 0.023445 10.89989 3.75238 3.82100 -0.094676 0.040083 -0.023445 20.34908 5.08291 5.96434 -0.021444 -0.004048 -0.004942 17.76723 5.08291 3.04783 0.021444 -0.004048 0.004942 8.02536 2.78773 3.10112 0.021444 0.004048 0.004942 10.60721 2.78773 6.01763 -0.021444 0.004048 -0.004942 20.54849 6.52592 4.00514 -0.006674 -0.005837 0.027226 17.56782 6.52592 5.00703 0.006674 -0.005837 -0.027226 7.82595 1.34473 5.06033 0.006674 0.005837 -0.027226 10.80662 1.34473 4.05843 -0.006674 0.005837 0.027226 19.98588 1.43348 8.56898 -0.015029 -0.052761 -0.029962 18.13043 1.43348 0.44319 0.015029 -0.052761 0.029962 8.38856 6.43716 0.49648 0.015029 0.052761 0.029962 10.24401 6.43716 8.62227 -0.015029 0.052761 -0.029962 20.84746 2.87282 1.32814 -0.041708 -0.026214 0.065645 17.26885 2.87282 7.68402 0.041708 -0.026214 -0.065645 7.52698 4.99783 7.73732 0.041708 0.026214 -0.065645 11.10559 4.99783 1.38144 -0.041708 0.026214 0.065645 22.46176 5.34167 4.82522 0.005622 -0.018772 -0.024601 15.65455 5.34167 4.18695 -0.005622 -0.018772 0.024601 5.91268 2.52898 4.24024 -0.005622 0.018772 0.024601 12.71989 2.52898 4.87851 0.005622 0.018772 -0.024601 3.35918 2.61818 0.06316 0.091065 -0.010620 -0.004379 15.27339 2.61818 9.05559 -0.091065 -0.010620 0.004379 25.01526 5.25247 9.00230 -0.091065 0.010620 0.004379 13.10105 5.25247 0.00987 0.091065 0.010620 -0.004379 0.77774 0.00000 1.92095 0.130397 0.000000 0.093041 17.85483 0.00000 7.19780 -0.130397 0.000000 -0.093041 9.80611 0.00000 6.51071 0.098840 0.000000 0.031520 8.82646 0.00000 2.60804 -0.098840 0.000000 -0.031520 3.42933 2.65397 5.87028 0.021990 0.103047 0.053974 15.20325 2.65397 3.24848 -0.021990 0.103047 -0.053974 24.94512 5.21667 3.19519 -0.021990 -0.103047 -0.053974 13.17120 5.21667 5.81698 0.021990 -0.103047 0.053974 19.99859 5.76233 1.37339 0.049678 -0.001304 -0.031227 18.11772 5.76233 7.63878 -0.049678 -0.001304 0.031227 8.37585 2.10832 7.69207 -0.049678 0.001304 0.031227 10.25672 2.10832 1.42668 0.049678 0.001304 -0.031227 19.27513 2.17589 5.93920 0.157981 0.077469 -0.069901 18.84118 2.17589 3.07296 -0.157981 0.077469 0.069901 9.09931 5.69476 3.12626 -0.157981 -0.077469 0.069901 9.53326 5.69476 5.99250 0.157981 -0.077469 -0.069901 3.55115 2.97623 3.02768 0.023850 -0.065850 0.016889 15.08142 2.97623 6.09108 -0.023850 -0.065850 -0.016889 24.82329 4.89441 6.03778 -0.023850 0.065850 -0.016889 13.29302 4.89441 2.97439 0.023850 0.065850 0.016889 11.98461 0.00000 7.92384 -0.006298 0.000000 -0.120401 6.64796 0.00000 1.19491 0.006298 0.000000 0.120401 1.76592 0.00000 1.99159 -0.078031 0.000000 -0.014468 16.86665 0.00000 7.12716 0.078031 0.000000 0.014468 0.47650 0.00000 2.84937 0.023506 0.000000 -0.079149 18.15607 0.00000 6.26939 -0.023506 0.000000 0.079149 10.67597 0.00000 7.00626 -0.032727 0.000000 -0.080184 7.95660 0.00000 2.11250 0.032727 0.000000 0.080184 9.13105 0.00000 7.20922 0.107214 0.000000 0.005003 9.50152 0.00000 1.90954 -0.107214 0.000000 -0.005003 4.05115 2.32285 6.59463 -0.027325 0.001122 -0.017341 14.58142 2.32285 2.52412 0.027325 0.001122 0.017341 24.32329 5.54779 2.47083 0.027325 -0.001122 0.017341 13.79302 5.54779 6.54134 -0.027325 -0.001122 -0.017341 2.90579 1.87348 5.55954 -0.044222 0.008073 -0.021427 15.72678 1.87348 3.55922 0.044222 0.008073 0.021427 25.46865 5.99717 3.50592 0.044222 -0.008073 0.021427 12.64766 5.99717 5.50625 -0.044222 -0.008073 -0.021427 20.71039 5.60363 0.71731 -0.019117 -0.019579 0.011169 17.40592 5.60363 8.29486 0.019117 -0.019579 -0.011169 7.66405 2.26701 8.34815 0.019117 0.019579 -0.011169 10.96852 2.26701 0.77060 -0.019117 0.019579 0.011169 20.46123 6.18227 2.13891 -0.034882 -0.007024 -0.042270 17.65509 6.18227 6.87326 0.034882 -0.007024 0.042270 7.91322 1.68837 6.92655 0.034882 0.007024 0.042270 10.71936 1.68837 2.19220 -0.034882 0.007024 -0.042270 19.94205 2.03798 5.23739 0.024002 0.030589 0.049396 18.17426 2.03798 3.77478 -0.024002 0.030589 -0.049396 8.43239 5.83267 3.82808 -0.024002 -0.030589 -0.049396 10.20018 5.83267 5.29068 0.024002 -0.030589 0.049396 19.54424 1.62041 6.70315 0.128770 -0.047829 0.089728 18.57207 1.62041 2.30902 -0.128770 -0.047829 -0.089728 8.83020 6.25024 2.36231 -0.128770 0.047829 -0.089728 9.80237 6.25024 6.75644 0.128770 0.047829 0.089728 3.64510 2.00000 2.89729 -0.004287 0.028369 0.043147 14.98747 2.00000 6.22147 0.004287 0.028369 -0.043147 24.72934 5.87064 6.16817 0.004287 -0.028369 -0.043147 13.38697 5.87064 2.84400 -0.004287 -0.028369 0.043147 22.15812 3.18134 2.51399 0.023457 0.027062 0.000164 15.95819 3.18134 6.49817 -0.023457 0.027062 -0.000164 6.21632 4.68930 6.55147 -0.023457 -0.027062 -0.000164 12.41625 4.68930 2.56729 0.023457 -0.027062 0.000164 12.92903 0.00000 7.62599 0.046923 0.000000 -0.046650 5.70355 0.00000 1.49276 -0.046923 0.000000 0.046650 12.00038 0.00000 8.90546 -0.056036 0.000000 0.058329 6.63219 0.00000 0.21329 0.056036 0.000000 -0.058329 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.3402363343 eV energy without entropy= -690.3402363343 energy(sigma->0) = -690.34023633 d Force = 0.1293492E-01[ 0.114E-01, 0.145E-01] d Energy = 0.1336335E-01-0.428E-03 d Force =-0.2083387E+01[-0.209E+01,-0.207E+01] d Ewald =-0.1456797E+01-0.627E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013363 1 .order -0.013364 -0.015086 -0.011642 (g-gl).g = 0.688E-01 g.g = 0.666E-01 gl.gl = 0.746E-01 g(Force) = 0.637E-01 g(Stress)= 0.298E-02 ortho = 0.288E-03 gamma = 0.92200 trial = 0.22547 opt step = 0.90190 (harmonic = 0.98764) maximal distance =0.03401206 next E = -690.359913 (d E = -0.03304) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.4460979E-02 (-0.1215118E+01) number of electron 559.9999986 magnetization augmentation part 35.0883902 magnetization free energy = -0.676892149451E+03 energy without entropy= -0.676892149451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.2183813E-01 (-0.2749634E-01) number of electron 559.9999986 magnetization augmentation part 35.0853138 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0237 1.0237 free energy = -0.676913987581E+03 energy without entropy= -0.676913987581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.1675929E-02 (-0.7361386E-03) number of electron 559.9999986 magnetization augmentation part 35.0856688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3836 1.1197 1.6476 free energy = -0.676912311651E+03 energy without entropy= -0.676912311651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) : 0.2637081E-03 (-0.3112968E-03) number of electron 559.9999986 magnetization augmentation part 35.0862648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 2.2393 0.9798 0.9798 free energy = -0.676912047943E+03 energy without entropy= -0.676912047943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.3043661E-04 (-0.4211716E-04) number of electron 559.9999986 magnetization augmentation part 35.0862755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3588 2.3787 1.0995 1.0995 0.8574 free energy = -0.676912078380E+03 energy without entropy= -0.676912078380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.8514602E-05 (-0.1582223E-04) number of electron 559.9999986 magnetization augmentation part 35.0860680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2379 2.4427 1.1523 1.1523 0.7210 0.7210 free energy = -0.676912086894E+03 energy without entropy= -0.676912086894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2250483E-05 (-0.8558756E-06) number of electron 559.9999986 magnetization augmentation part 35.0860680 magnetization free energy = -0.676912084644E+03 energy without entropy= -0.676912084644E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8566 2 -34.8566 3 -34.6373 4 -34.6373 5 -34.3881 6 -34.3881 7 -34.3881 8 -34.3881 9 -38.3179 10 -38.6179 11 -38.4187 12 -38.4187 13 -38.4537 14 -38.4537 15 -38.4537 16 -38.4537 17 -94.6577 18 -94.6577 19 -94.6577 20 -94.6577 21 -94.4677 22 -94.4677 23 -94.4677 24 -94.4677 25 -93.4555 26 -93.4555 27 -93.0236 28 -93.0236 29 -92.7097 30 -92.7097 31 -92.7097 32 -92.7097 33 -74.0894 34 -74.0894 35 -74.0894 36 -74.0894 37 -74.2245 38 -74.2245 39 -74.2245 40 -74.2245 41 -74.2035 42 -74.2035 43 -74.2035 44 -74.2035 45 -74.3160 46 -74.3160 47 -74.3160 48 -74.3160 49 -74.2910 50 -74.2910 51 -74.2910 52 -74.2910 53 -74.1443 54 -74.1443 55 -74.1443 56 -74.1443 57 -74.3362 58 -74.3362 59 -74.3362 60 -74.3362 61 -73.8440 62 -73.8440 63 -73.8440 64 -73.8440 65 -74.6644 66 -74.6644 67 -74.1196 68 -74.1196 69 -74.5712 70 -74.5712 71 -74.5712 72 -74.5712 73 -74.6348 74 -74.6348 75 -74.6348 76 -74.6348 77 -74.8391 78 -74.8391 79 -74.8391 80 -74.8391 81 -74.5792 82 -74.5792 83 -74.5792 84 -74.5792 85 -74.4725 86 -74.4725 87 -38.0344 88 -38.0344 89 -38.5077 90 -38.5077 91 -37.2329 92 -37.2329 93 -38.2008 94 -38.2008 95 -37.6422 96 -37.6421 97 -37.6422 98 -37.6421 99 -38.0830 100 -38.0831 101 -38.0830 102 -38.0831 103 -38.1567 104 -38.1567 105 -38.1567 106 -38.1567 107 -38.1252 108 -38.1252 109 -38.1252 110 -38.1252 111 -38.5222 112 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-0.037412 24.75396 5.86580 6.17939 0.002880 0.007400 -0.037412 13.39888 5.86580 2.84870 -0.002880 0.007400 0.037412 22.18023 3.18347 2.52269 0.030544 0.019888 0.005762 15.97261 3.18347 6.50540 -0.030544 0.019888 -0.005762 6.22250 4.68250 6.55417 -0.030544 -0.019888 -0.005762 12.43012 4.68250 2.57145 0.030544 -0.019888 0.005762 12.94020 0.00000 7.62794 0.170614 0.000000 -0.073447 5.71242 0.00000 1.49768 -0.170614 0.000000 0.073447 12.01080 0.00000 8.90895 -0.035085 0.000000 -0.026607 6.64181 0.00000 0.21667 0.035085 0.000000 0.026607 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.3597661518 eV energy without entropy= -690.3597661518 energy(sigma->0) = -690.35976615 d Force = 0.1996830E-01[ 0.586E-02, 0.341E-01] d Energy = 0.1952982E-01 0.438E-03 d Force =-0.6365794E+01[-0.645E+01,-0.628E+01] d Ewald =-0.4490267E+01-0.188E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1743877E-01 (-0.2038457E+00) number of electron 559.9999995 magnetization augmentation part 35.0907240 magnetization free energy = -0.676929525668E+03 energy without entropy= -0.676929525668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.3750654E-02 (-0.4797075E-02) number of electron 559.9999995 magnetization augmentation part 35.0805736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0242 1.0242 free energy = -0.676933276322E+03 energy without entropy= -0.676933276322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.2866828E-03 (-0.1263700E-03) number of electron 559.9999995 magnetization augmentation part 35.0756147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 1.0541 1.8836 free energy = -0.676932989639E+03 energy without entropy= -0.676932989639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) : 0.1975422E-04 (-0.6021379E-04) number of electron 559.9999995 magnetization augmentation part 35.0763792 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4765 2.3557 1.0369 1.0369 free energy = -0.676932969885E+03 energy without entropy= -0.676932969885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.2220164E-05 (-0.9831851E-05) number of electron 559.9999995 magnetization augmentation part 35.0763792 magnetization free energy = -0.676932972105E+03 energy without entropy= -0.676932972105E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8533 2 -34.8533 3 -34.6373 4 -34.6373 5 -34.3928 6 -34.3928 7 -34.3928 8 -34.3928 9 -38.3263 10 -38.6076 11 -38.4221 12 -38.4221 13 -38.4556 14 -38.4556 15 -38.4556 16 -38.4556 17 -94.6613 18 -94.6612 19 -94.6613 20 -94.6612 21 -94.4750 22 -94.4750 23 -94.4750 24 -94.4750 25 -93.4554 26 -93.4554 27 -93.0229 28 -93.0229 29 -92.7110 30 -92.7110 31 -92.7110 32 -92.7110 33 -74.1029 34 -74.1029 35 -74.1029 36 -74.1029 37 -74.2278 38 -74.2278 39 -74.2278 40 -74.2278 41 -74.2115 42 -74.2115 43 -74.2115 44 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0.971E+01 0.750E-12 -.840E+02 -.859E-01 0.169E-20 0.802E+01 0.861E-03 -.165E-06 0.325E-03 ----------------------------------------------------------------------------------------------- -.151E-09 -.184E-09 0.295E-09 0.572E-12 -.586E-13 -.995E-13 -.133E-13 0.355E-14 -.355E-14 0.178E-11 0.192E-10 -.781E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39380 0.00000 3.98378 -0.058303 0.000000 -0.063173 5.26611 0.00000 5.14604 0.058303 0.000000 0.063173 2.86386 0.00000 8.27355 0.035614 0.000000 0.042232 15.79605 0.00000 0.85627 -0.035614 0.000000 -0.042232 22.63964 4.88343 7.70049 -0.055675 0.054494 -0.005224 15.52655 4.88343 1.33495 0.055675 0.054494 0.005224 5.77341 2.98222 1.38214 0.055675 -0.054494 0.005224 12.88650 2.98222 7.74768 -0.055675 -0.054494 -0.005224 9.32995 0.00000 4.56491 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.45338 3.93282 4.58850 -0.000000 0.000000 0.000000 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6.22441 4.68063 6.55636 -0.029379 -0.015510 -0.005994 12.43549 4.68063 2.57345 0.029379 -0.015510 0.005994 12.94591 0.00000 7.62935 0.087943 0.000000 -0.044184 5.71399 0.00000 1.50047 -0.087943 0.000000 0.044184 12.01421 0.00000 8.91166 -0.030068 0.000000 -0.051865 6.64569 0.00000 0.21816 0.030068 0.000000 0.051865 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.3766699919 eV energy without entropy= -690.3766699919 energy(sigma->0) = -690.37666999 d Force = 0.1678533E-01[ 0.142E-01, 0.194E-01] d Energy = 0.1690384E-01-0.119E-03 d Force = 0.4290451E+01[ 0.427E+01, 0.431E+01] d Ewald = 0.1974953E+01 0.232E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016904 1 .order -0.016855 -0.019566 -0.014144 (g-gl).g = 0.813E-01 g.g = 0.890E-01 gl.gl = 0.666E-01 g(Force) = 0.844E-01 g(Stress)= 0.462E-02 ortho = 0.566E-02 gamma = 1.21974 trial = 0.20405 opt step = 0.65769 (harmonic = 0.73637) maximal distance =0.03311650 next E = -690.392927 (d E = -0.03316) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1003861E-01 (-0.1005026E+01) number of electron 560.0000012 magnetization augmentation part 35.0883242 magnetization free energy = -0.676943008495E+03 energy without entropy= -0.676943008495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.1854170E-01 (-0.2356283E-01) number of electron 560.0000012 magnetization augmentation part 35.0660177 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0154 1.0154 free energy = -0.676961550193E+03 energy without entropy= -0.676961550193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1398649E-02 (-0.6120207E-03) number of electron 560.0000012 magnetization augmentation part 35.0544609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 1.0537 1.8832 free energy = -0.676960151545E+03 energy without entropy= -0.676960151545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) : 0.9240837E-04 (-0.2938158E-03) number of electron 560.0000012 magnetization augmentation part 35.0558717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4805 2.3667 1.0375 1.0375 free energy = -0.676960059136E+03 energy without entropy= -0.676960059136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.2024715E-04 (-0.4850451E-04) number of electron 560.0000012 magnetization augmentation part 35.0582900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3934 2.4906 1.1295 1.1295 0.8240 free energy = -0.676960079383E+03 energy without entropy= -0.676960079383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) : 0.1571338E-05 (-0.9321708E-05) number of electron 560.0000012 magnetization augmentation part 35.0582900 magnetization free energy = -0.676960077812E+03 energy without entropy= -0.676960077812E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8475 2 -34.8475 3 -34.6377 4 -34.6377 5 -34.4043 6 -34.4043 7 -34.4043 8 -34.4043 9 -38.3450 10 -38.5827 11 -38.4295 12 -38.4295 13 -38.4603 14 -38.4603 15 -38.4603 16 -38.4603 17 -94.6703 18 -94.6703 19 -94.6703 20 -94.6703 21 -94.4896 22 -94.4896 23 -94.4896 24 -94.4896 25 -93.4563 26 -93.4563 27 -93.0217 28 -93.0217 29 -92.7149 30 -92.7149 31 -92.7149 32 -92.7149 33 -74.1316 34 -74.1316 35 -74.1316 36 -74.1316 37 -74.2355 38 -74.2355 39 -74.2355 40 -74.2355 41 -74.2293 42 -74.2293 43 -74.2293 44 -74.2293 45 -74.3114 46 -74.3114 47 -74.3114 48 -74.3114 49 -74.2666 50 -74.2666 51 -74.2666 52 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0.002906 13.26683 1.76338 1.33036 -0.002126 0.020906 -0.002906 20.12407 3.85096 8.37401 0.045933 0.059527 -0.029422 18.07177 3.85096 0.67780 -0.045933 0.059527 0.029422 8.31190 4.01396 0.72148 -0.045933 -0.059527 0.029422 10.36420 4.01396 8.41768 0.045933 -0.059527 -0.029422 20.67238 4.11780 3.78512 0.056415 -0.013108 0.103267 17.52347 4.11780 5.26669 -0.056415 -0.013108 -0.103267 7.76360 3.74712 5.31036 -0.056415 0.013108 -0.103267 10.91251 3.74712 3.82880 0.056415 0.013108 0.103267 20.38224 5.07988 5.98318 0.075244 -0.002473 0.009511 17.81360 5.07988 3.06862 -0.075244 -0.002473 -0.009511 8.05373 2.78504 3.11230 -0.075244 0.002473 -0.009511 10.62237 2.78504 6.02686 0.075244 0.002473 0.009511 20.59677 6.52156 4.02790 -0.077157 0.086540 0.000191 17.59908 6.52156 5.02391 0.077157 0.086540 -0.000191 7.83921 1.34336 5.06759 0.077157 -0.086540 -0.000191 10.83690 1.34336 4.07157 -0.077157 -0.086540 0.000191 20.02754 1.43535 8.57603 0.097987 -0.000912 -0.021205 18.16830 1.43535 0.47578 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6.56125 -0.026638 -0.005661 -0.006193 12.44744 4.67648 2.57791 0.026638 -0.005661 0.006193 12.95862 0.00000 7.63250 -0.090147 -0.000000 0.018556 5.71748 0.00000 1.50666 0.090147 -0.000000 -0.018556 12.02178 0.00000 8.91768 -0.019259 -0.000000 -0.108648 6.65433 0.00000 0.22148 0.019259 -0.000000 0.108648 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.3945152778 eV energy without entropy= -690.3945152778 energy(sigma->0) = -690.39451528 d Force = 0.1852993E-01[ 0.548E-02, 0.316E-01] d Energy = 0.1784529E-01 0.685E-03 d Force = 0.9394698E+01[ 0.930E+01, 0.949E+01] d Ewald = 0.4246551E+01 0.515E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1467136E-01 (-0.4251255E+00) number of electron 560.0000018 magnetization augmentation part 35.0644300 magnetization free energy = -0.676974750746E+03 energy without entropy= -0.676974750746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.8264027E-02 (-0.1004970E-01) number of electron 560.0000018 magnetization augmentation part 35.0585604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9222 0.9222 free energy = -0.676983014773E+03 energy without entropy= -0.676983014773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.3851443E-03 (-0.2187075E-03) number of electron 560.0000018 magnetization augmentation part 35.0566543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4534 1.0017 1.9052 free energy = -0.676982629629E+03 energy without entropy= -0.676982629629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.3080416E-04 (-0.1514564E-03) number of electron 560.0000018 magnetization augmentation part 35.0567934 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3649 2.2427 0.9259 0.9259 free energy = -0.676982598824E+03 energy without entropy= -0.676982598824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.5241600E-07 (-0.2407577E-04) number of electron 560.0000018 magnetization augmentation part 35.0571336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3389 2.3880 1.0721 1.0721 0.8236 free energy = -0.676982598877E+03 energy without entropy= -0.676982598877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1298446E-05 (-0.9795684E-05) number of electron 560.0000018 magnetization augmentation part 35.0571336 magnetization free energy = -0.676982597578E+03 energy without entropy= -0.676982597578E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8448 2 -34.8448 3 -34.6370 4 -34.6370 5 -34.4045 6 -34.4045 7 -34.4045 8 -34.4045 9 -38.3393 10 -38.5819 11 -38.4331 12 -38.4331 13 -38.4625 14 -38.4625 15 -38.4625 16 -38.4625 17 -94.6685 18 -94.6685 19 -94.6685 20 -94.6685 21 -94.4966 22 -94.4966 23 -94.4966 24 -94.4966 25 -93.4640 26 -93.4640 27 -93.0083 28 -93.0083 29 -92.7166 30 -92.7166 31 -92.7166 32 -92.7166 33 -74.1323 34 -74.1323 35 -74.1323 36 -74.1323 37 -74.2453 38 -74.2453 39 -74.2453 40 -74.2453 41 -74.2149 42 -74.2149 43 -74.2149 44 -74.2149 45 -74.3131 46 -74.3131 47 -74.3131 48 -74.3131 49 -74.2777 50 -74.2777 51 -74.2777 52 -74.2777 53 -74.1595 54 -74.1594 55 -74.1595 56 -74.1594 57 -74.3392 58 -74.3392 59 -74.3392 60 -74.3392 61 -73.8765 62 -73.8765 63 -73.8765 64 -73.8765 65 -74.6479 66 -74.6479 67 -74.1386 68 -74.1386 69 -74.5756 70 -74.5756 71 -74.5756 72 -74.5756 73 -74.6740 74 -74.6740 75 -74.6740 76 -74.6740 77 -74.8326 78 -74.8326 79 -74.8326 80 -74.8326 81 -74.6038 82 -74.6038 83 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.4158220997 eV energy without entropy= -690.4158220997 energy(sigma->0) = -690.41582210 d Force = 0.2127542E-01[ 0.181E-01, 0.245E-01] d Energy = 0.2130682E-01-0.314E-04 d Force = 0.7163677E+00[ 0.676E+00, 0.757E+00] d Ewald =-0.3876848E+00 0.110E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.021307 1 .order -0.021289 -0.024556 -0.018022 (g-gl).g = 0.795E-01 g.g = 0.755E-01 gl.gl = 0.890E-01 g(Force) = 0.722E-01 g(Stress)= 0.325E-02 ortho = 0.879E-02 gamma = 0.89363 trial = 0.29478 opt step = 1.10774 (harmonic = 1.10774) maximal distance =0.05410720 next E = -690.440656 (d E = -0.04614) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.3018693E-01 (-0.3226619E+01) number of electron 560.0000007 magnetization augmentation part 35.0739667 magnetization free energy = -0.676952411949E+03 energy without entropy= -0.676952411949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.6244855E-01 (-0.7554127E-01) number of electron 560.0000007 magnetization augmentation part 35.0583259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9180 0.9180 free energy = -0.677014860502E+03 energy without entropy= -0.677014860502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.3002605E-02 (-0.1630808E-02) number of electron 560.0000007 magnetization augmentation part 35.0503243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4550 1.0005 1.9095 free energy = -0.677011857898E+03 energy without entropy= -0.677011857898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.2731563E-03 (-0.1123499E-02) number of electron 560.0000007 magnetization augmentation part 35.0496002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3722 2.2512 0.9327 0.9327 free energy = -0.677011584742E+03 energy without entropy= -0.677011584742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.1090999E-04 (-0.1831217E-03) number of electron 560.0000007 magnetization augmentation part 35.0507041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3412 2.3957 1.0736 1.0736 0.8220 free energy = -0.677011595652E+03 energy without entropy= -0.677011595652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.3970636E-06 (-0.6928737E-04) number of electron 560.0000007 magnetization augmentation part 35.0511721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3009 2.4295 1.1154 1.1154 0.9220 0.9220 free energy = -0.677011596049E+03 energy without entropy= -0.677011596049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1622929E-04 (-0.5847751E-05) number of electron 560.0000007 magnetization augmentation part 35.0515921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3493 2.5995 1.4530 1.3138 0.8122 0.9587 0.9587 free energy = -0.677011579819E+03 energy without entropy= -0.677011579819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6528 total energy-change (2. order) : 0.2293076E-05 (-0.1599505E-05) number of electron 560.0000007 magnetization augmentation part 35.0515921 magnetization free energy = -0.677011577526E+03 energy without entropy= -0.677011577526E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8366 2 -34.8366 3 -34.6351 4 -34.6351 5 -34.4026 6 -34.4025 7 -34.4026 8 -34.4025 9 -38.3215 10 -38.5858 11 -38.4423 12 -38.4423 13 -38.4675 14 -38.4675 15 -38.4675 16 -38.4675 17 -94.6631 18 -94.6631 19 -94.6631 20 -94.6631 21 -94.5164 22 -94.5164 23 -94.5164 24 -94.5164 25 -93.4857 26 -93.4857 27 -92.9731 28 -92.9731 29 -92.7206 30 -92.7206 31 -92.7206 32 -92.7206 33 -74.1340 34 -74.1340 35 -74.1340 36 -74.1340 37 -74.2706 38 -74.2707 39 -74.2706 40 -74.2707 41 -74.1756 42 -74.1756 43 -74.1756 44 -74.1756 45 -74.3116 46 -74.3116 47 -74.3116 48 -74.3116 49 -74.3064 50 -74.3064 51 -74.3064 52 -74.3064 53 -74.2083 54 -74.2083 55 -74.2083 56 -74.2083 57 -74.3374 58 -74.3374 59 -74.3374 60 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----------------------------------------------------------------------------------------------- -.862E-10 -.487E-10 -.122E-11 0.478E-12 0.379E-12 0.412E-12 -.258E-13 0.355E-14 -.711E-14 -.235E-11 -.619E-11 0.401E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40535 0.00000 3.99846 -0.057010 -0.000000 -0.059884 5.28711 0.00000 5.16597 0.057010 -0.000000 0.059884 2.89590 0.00000 8.28830 -0.006059 -0.000000 0.061060 15.79655 0.00000 0.87614 0.006059 -0.000000 -0.061060 22.65608 4.89641 7.74234 -0.007473 0.044665 -0.037016 15.56297 4.89641 1.35538 0.007473 0.044665 0.037016 5.79967 2.96715 1.38873 0.007473 -0.044665 0.037016 12.89278 2.96715 7.77570 -0.007473 -0.044665 -0.037016 9.34623 0.00000 4.58222 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.46458 3.93178 4.59889 -0.000000 -0.000000 0.000000 14.22788 3.93178 4.56554 -0.000000 -0.000000 0.000000 19.36716 3.99499 2.25407 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-0.007776 0.016094 12.46131 4.66724 2.59130 -0.022181 -0.007776 -0.016094 12.96870 0.00000 7.64371 -0.094606 -0.000000 0.050470 5.72375 0.00000 1.52073 0.094606 -0.000000 -0.050470 12.02585 0.00000 8.92808 0.015792 -0.000000 0.070796 6.66660 0.00000 0.23636 -0.015792 -0.000000 -0.070796 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.4404537989 eV energy without entropy= -690.4404537989 energy(sigma->0) = -690.44045380 d Force = 0.2544288E-01[ 0.996E-03, 0.499E-01] d Energy = 0.2463170E-01 0.811E-03 d Force = 0.1545412E+01[ 0.124E+01, 0.185E+01] d Ewald =-0.1499289E+01 0.304E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.6428611E-02 (-0.3241363E+00) number of electron 559.9999998 magnetization augmentation part 35.0524988 magnetization free energy = -0.677018008431E+03 energy without entropy= -0.677018008431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.6652884E-02 (-0.7856292E-02) number of electron 559.9999998 magnetization augmentation part 35.0541337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9683 0.9683 free energy = -0.677024661314E+03 energy without entropy= -0.677024661314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.2933334E-03 (-0.1621880E-03) number of electron 559.9999998 magnetization augmentation part 35.0562641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3790 1.0831 1.6748 free energy = -0.677024367981E+03 energy without entropy= -0.677024367981E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.6235867E-05 (-0.1041774E-03) number of electron 559.9999998 magnetization augmentation part 35.0567196 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3921 2.2022 0.9870 0.9870 free energy = -0.677024361745E+03 energy without entropy= -0.677024361745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.3583533E-05 (-0.1405451E-04) number of electron 559.9999998 magnetization augmentation part 35.0563453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 2.4995 1.0959 1.0959 0.8282 free energy = -0.677024365329E+03 energy without entropy= -0.677024365329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8448 total energy-change (2. order) :-0.4443726E-05 (-0.5053177E-05) number of electron 559.9999998 magnetization augmentation part 35.0563453 magnetization free energy = -0.677024369772E+03 energy without entropy= -0.677024369772E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8316 2 -34.8316 3 -34.6349 4 -34.6349 5 -34.4031 6 -34.4031 7 -34.4031 8 -34.4031 9 -38.3194 10 -38.5877 11 -38.4325 12 -38.4325 13 -38.4666 14 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0.062295 5.94849 2.53342 4.26104 -0.057846 0.049796 0.062295 12.74492 2.53342 4.90824 0.057846 0.049796 -0.062295 3.36485 2.61022 0.05164 -0.132705 0.017912 0.017064 15.32857 2.61022 9.11764 0.132705 0.017912 -0.017064 25.09133 5.25225 9.08640 0.132705 -0.017912 -0.017064 13.12761 5.25225 0.02039 -0.132705 -0.017912 0.017064 0.80564 0.00000 1.90520 0.155318 -0.000000 -0.032617 17.88777 0.00000 7.26408 -0.155318 -0.000000 0.032617 9.84639 0.00000 6.54219 0.025589 -0.000000 -0.036469 8.84703 0.00000 2.62709 -0.025589 -0.000000 0.036469 3.43896 2.66323 5.88579 0.086647 0.148125 0.054392 15.25446 2.66323 3.28350 -0.086647 0.148125 -0.054392 25.01722 5.19924 3.25225 -0.086647 -0.148125 -0.054392 13.20172 5.19924 5.85454 0.086647 -0.148125 0.054392 20.04949 5.75603 1.39191 -0.000686 -0.020427 0.015993 18.16945 5.75603 7.71488 0.000686 -0.020427 -0.015993 8.40668 2.10644 7.74612 0.000686 0.020427 -0.015993 10.28673 2.10644 1.42316 -0.000686 0.020427 0.015993 19.38379 2.18956 6.01105 0.022881 -0.001589 0.041829 18.83514 2.18956 3.09574 -0.022881 -0.001589 -0.041829 9.07238 5.67291 3.12698 -0.022881 0.001589 -0.041829 9.62103 5.67291 6.04230 0.022881 0.001589 0.041829 3.56782 2.97772 3.03771 0.070208 -0.061721 0.018485 15.12560 2.97772 6.13157 -0.070208 -0.061721 -0.018485 24.88836 4.88475 6.10033 -0.070208 0.061721 -0.018485 13.33058 4.88475 3.00646 0.070208 0.061721 0.018485 12.02177 0.00000 7.94890 -0.011369 -0.000000 -0.102747 6.67165 0.00000 1.22038 0.011369 -0.000000 0.102747 1.78622 0.00000 2.03222 -0.100323 -0.000000 -0.039636 16.90720 0.00000 7.13706 0.100323 -0.000000 0.039636 0.44074 0.00000 2.80608 -0.025694 -0.000000 0.073235 18.25268 0.00000 6.36321 0.025694 -0.000000 -0.073235 10.71584 0.00000 7.03278 0.109161 -0.000000 -0.091730 7.97758 0.00000 2.13650 -0.109161 -0.000000 0.091730 9.18791 0.00000 7.25376 -0.041733 -0.000000 0.015352 9.50550 0.00000 1.91552 0.041733 -0.000000 -0.015352 4.05992 2.31103 6.60073 -0.040920 0.039999 -0.012559 14.63350 2.31103 2.56855 0.040920 0.039999 0.012559 24.39626 5.55144 2.53730 0.040920 -0.039999 0.012559 13.82268 5.55144 6.56949 -0.040920 -0.039999 -0.012559 2.91243 1.89514 5.55571 -0.069739 -0.089059 -0.016552 15.78099 1.89514 3.61357 0.069739 -0.089059 0.016552 25.54375 5.96733 3.58232 0.069739 0.089059 0.016552 12.67519 5.96733 5.52446 -0.069739 0.089059 -0.016552 20.73554 5.57854 0.71482 -0.002614 -0.018421 0.001923 17.48340 5.57854 8.39197 0.002614 -0.018421 -0.001923 7.72064 2.28393 8.42321 0.002614 0.018421 -0.001923 10.97277 2.28393 0.74607 -0.002614 0.018421 0.001923 20.53652 6.17983 2.13765 0.003302 -0.005352 -0.035478 17.68242 6.17983 6.96914 -0.003302 -0.005352 0.035478 7.91966 1.68264 7.00039 -0.003302 0.005352 0.035478 10.77376 1.68264 2.16890 0.003302 0.005352 -0.035478 19.99680 2.07902 5.26146 0.141279 -0.002822 0.005982 18.22214 2.07902 3.84533 -0.141279 -0.002822 -0.005982 8.45937 5.78344 3.87657 -0.141279 0.002822 -0.005982 10.23404 5.78344 5.29271 0.141279 0.002822 0.005982 19.72690 1.65573 6.76774 0.058937 -0.002732 -0.065811 18.49203 1.65573 2.33905 -0.058937 -0.002732 0.065811 8.72927 6.20673 2.37030 -0.058937 0.002732 0.065811 9.96414 6.20673 6.79898 0.058937 0.002732 -0.065811 3.65537 2.00025 2.90945 -0.021104 0.036592 0.033068 15.03805 2.00025 6.25984 0.021104 0.036592 -0.033068 24.80081 5.86222 6.22859 0.021104 -0.036592 -0.033068 13.41813 5.86222 2.87820 -0.021104 -0.036592 0.033068 22.22529 3.19781 2.56257 -0.011000 0.000865 -0.011543 15.99364 3.19781 6.54422 0.011000 0.000865 0.011543 6.23088 4.66466 6.57547 0.011000 -0.000865 0.011543 12.46253 4.66466 2.59382 -0.011000 -0.000865 -0.011543 12.96841 0.00000 7.64595 -0.038359 -0.000000 0.034759 5.72501 0.00000 1.52333 0.038359 -0.000000 -0.034759 12.02508 0.00000 8.93023 0.020608 -0.000000 0.048343 6.66833 0.00000 0.23905 -0.020608 -0.000000 -0.048343 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.4549049973 eV energy without entropy= -690.4549049973 energy(sigma->0) = -690.45490500 d Force = 0.1429091E-01[ 0.115E-01, 0.170E-01] d Energy = 0.1445120E-01-0.160E-03 d Force =-0.5025093E+01[-0.505E+01,-0.500E+01] d Ewald =-0.3969587E+01-0.106E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014451 1 .order -0.014397 -0.017195 -0.011599 (g-gl).g = 0.131E+00 g.g = 0.122E+00 gl.gl = 0.755E-01 g(Force) = 0.118E+00 g(Stress)= 0.411E-02 ortho =-0.496E-03 gamma = 1.73655 trial = 0.14237 opt step = 0.39656 (harmonic = 0.43751) maximal distance =0.03473158 next E = -690.465567 (d E = -0.02511) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1085149E-01 (-0.1032828E+01) number of electron 559.9999985 magnetization augmentation part 35.0575982 magnetization free energy = -0.677013513842E+03 energy without entropy= -0.677013513842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.2116791E-01 (-0.2500265E-01) number of electron 559.9999985 magnetization augmentation part 35.0606515 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9735 0.9735 free energy = -0.677034681753E+03 energy without entropy= -0.677034681753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.9173958E-03 (-0.5144202E-03) number of electron 559.9999985 magnetization augmentation part 35.0639419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3794 1.0810 1.6779 free energy = -0.677033764358E+03 energy without entropy= -0.677033764358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.1509421E-04 (-0.3247140E-03) number of electron 559.9999985 magnetization augmentation part 35.0645051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 2.2010 0.9898 0.9898 free energy = -0.677033749263E+03 energy without entropy= -0.677033749263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.1161560E-04 (-0.4420472E-04) number of electron 559.9999985 magnetization augmentation part 35.0638519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3791 2.4930 1.0982 1.0982 0.8269 free energy = -0.677033760879E+03 energy without entropy= -0.677033760879E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1371008E-04 (-0.1563483E-04) number of electron 559.9999985 magnetization augmentation part 35.0634841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 2.5371 1.1242 1.1242 0.9195 0.9195 free energy = -0.677033774589E+03 energy without entropy= -0.677033774589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.4689013E-05 (-0.1202357E-05) number of electron 559.9999985 magnetization augmentation part 35.0634841 magnetization free energy = -0.677033769900E+03 energy without entropy= -0.677033769900E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8232 2 -34.8232 3 -34.6338 4 -34.6338 5 -34.4038 6 -34.4038 7 -34.4038 8 -34.4038 9 -38.3178 10 -38.5907 11 -38.4148 12 -38.4148 13 -38.4651 14 -38.4651 15 -38.4651 16 -38.4651 17 -94.6573 18 -94.6573 19 -94.6573 20 -94.6573 21 -94.5078 22 -94.5079 23 -94.5078 24 -94.5079 25 -93.4735 26 -93.4735 27 -92.9596 28 -92.9596 29 -92.7190 30 -92.7190 31 -92.7190 32 -92.7190 33 -74.1613 34 -74.1613 35 -74.1613 36 -74.1613 37 -74.2384 38 -74.2384 39 -74.2384 40 -74.2384 41 -74.1965 42 -74.1965 43 -74.1965 44 -74.1965 45 -74.3351 46 -74.3351 47 -74.3351 48 -74.3351 49 -74.3194 50 -74.3194 51 -74.3194 52 -74.3194 53 -74.1655 54 -74.1655 55 -74.1655 56 -74.1655 57 -74.3081 58 -74.3080 59 -74.3081 60 -74.3080 61 -73.8602 62 -73.8602 63 -73.8602 64 -73.8602 65 -74.6203 66 -74.6203 67 -74.1308 68 -74.1308 69 -74.5702 70 -74.5702 71 -74.5702 72 -74.5702 73 -74.7170 74 -74.7170 75 -74.7170 76 -74.7170 77 -74.8165 78 -74.8165 79 -74.8165 80 -74.8165 81 -74.6125 82 -74.6125 83 -74.6125 84 -74.6125 85 -74.5089 86 -74.5089 87 -38.0486 88 -38.0486 89 -38.4369 90 -38.4369 91 -37.2773 92 -37.2773 93 -38.2394 94 -38.2394 95 -37.6647 96 -37.6647 97 -37.6647 98 -37.6647 99 -38.0834 100 -38.0835 101 -38.0834 102 -38.0835 103 -38.2307 104 -38.2307 105 -38.2307 106 -38.2307 107 -38.2193 108 -38.2192 109 -38.2193 110 -38.2192 111 -38.5026 112 -38.5026 113 -38.5026 114 -38.5026 115 -38.2371 116 -38.2371 117 -38.2371 118 -38.2371 119 -38.1385 120 -38.1386 121 -38.1385 122 -38.1386 123 -37.9001 124 -37.9000 125 -37.9001 126 -37.9000 127 -38.0248 128 -38.0248 129 -38.0912 130 -38.0912 E-fermi : 0.2733 XC(G=0): -8.9287 alpha+bet : -8.3167 Fermi energy: 0.2732620046 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.5616 2.00000 2 -27.5615 2.00000 3 -27.3822 2.00000 4 -27.3821 2.00000 5 -27.1540 2.00000 6 -27.1538 2.00000 7 -27.1448 2.00000 8 -27.1446 2.00000 9 -23.2283 2.00000 10 -23.2148 2.00000 11 -23.1680 2.00000 12 -23.1621 2.00000 13 -22.9937 2.00000 14 -22.9876 2.00000 15 -22.9214 2.00000 16 -22.9160 2.00000 17 -19.6280 2.00000 18 -19.5749 2.00000 19 -19.5423 2.00000 20 -19.5357 2.00000 21 -19.4849 2.00000 22 -19.4717 2.00000 23 -19.4684 2.00000 24 -19.4189 2.00000 25 -19.4079 2.00000 26 -19.3985 2.00000 27 -19.3354 2.00000 28 -19.3295 2.00000 29 -19.2725 2.00000 30 -19.2563 2.00000 31 -19.2534 2.00000 32 -19.2209 2.00000 33 -19.1693 2.00000 34 -19.1693 2.00000 35 -19.1450 2.00000 36 -19.1339 2.00000 37 -19.0444 2.00000 38 -18.9894 2.00000 39 -18.9884 2.00000 40 -18.9578 2.00000 41 -18.9462 2.00000 42 -18.9350 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2.00000 143 -5.8247 2.00000 144 -5.8110 2.00000 145 -5.7630 2.00000 146 -5.7484 2.00000 147 -5.5415 2.00000 148 -5.4912 2.00000 149 -4.9681 2.00000 150 -4.9213 2.00000 151 -4.7635 2.00000 152 -4.7139 2.00000 153 -4.6039 2.00000 154 -4.5872 2.00000 155 -4.5445 2.00000 156 -4.4389 2.00000 157 -4.4389 2.00000 158 -4.3056 2.00000 159 -4.2390 2.00000 160 -4.2140 2.00000 161 -4.2089 2.00000 162 -4.1487 2.00000 163 -4.0916 2.00000 164 -4.0486 2.00000 165 -4.0318 2.00000 166 -3.9670 2.00000 167 -3.9436 2.00000 168 -3.9340 2.00000 169 -3.5303 2.00000 170 -3.5284 2.00000 171 -3.5025 2.00000 172 -3.4211 2.00000 173 -3.4072 2.00000 174 -3.3737 2.00000 175 -3.3329 2.00000 176 -3.2459 2.00000 177 -3.2260 2.00000 178 -3.2126 2.00000 179 -3.1593 2.00000 180 -3.0623 2.00000 181 -3.0526 2.00000 182 -3.0489 2.00000 183 -3.0407 2.00000 184 -3.0012 2.00000 185 -2.9483 2.00000 186 -2.9283 2.00000 187 -2.9099 2.00000 188 -2.9067 2.00000 189 -2.9028 2.00000 190 -2.8504 2.00000 191 -2.7843 2.00000 192 -2.7591 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15.99221 3.20047 6.55216 -0.009027 -0.011630 0.003300 6.23041 4.66006 6.57964 -0.009027 0.011630 0.003300 12.46471 4.66006 2.59830 0.009027 0.011630 -0.003300 12.96789 0.00000 7.64995 0.063970 -0.000000 0.006159 5.72724 0.00000 1.52799 -0.063970 -0.000000 -0.006159 12.02370 0.00000 8.93409 0.029351 -0.000000 0.008820 6.67143 0.00000 0.24385 -0.029351 -0.000000 -0.008820 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.4669077761 eV energy without entropy= -690.4669077761 energy(sigma->0) = -690.46690778 d Force = 0.1194039E-01[ 0.327E-02, 0.206E-01] d Energy = 0.1200278E-01-0.624E-04 d Force =-0.9115530E+01[-0.921E+01,-0.902E+01] d Ewald =-0.7232371E+01-0.188E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7488 total energy-change (2. order) : 0.7517601E-03 (-0.3085398E-01) number of electron 559.9999984 magnetization augmentation part 35.0633092 magnetization free energy = -0.677033022829E+03 energy without entropy= -0.677033022829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.6434040E-03 (-0.7583635E-03) number of electron 559.9999984 magnetization augmentation part 35.0638051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 0.9573 free energy = -0.677033666233E+03 energy without entropy= -0.677033666233E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.2792778E-04 (-0.1592583E-04) number of electron 559.9999984 magnetization augmentation part 35.0645493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3761 1.0874 1.6647 free energy = -0.677033638305E+03 energy without entropy= -0.677033638305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.1485743E-05 (-0.1027600E-04) number of electron 559.9999984 magnetization augmentation part 35.0647151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3919 2.2077 0.9840 0.9840 free energy = -0.677033636819E+03 energy without entropy= -0.677033636819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6496 total energy-change (2. order) : 0.1689477E-07 (-0.1286982E-05) number of electron 559.9999984 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-.161E-06 0.327E-03 ----------------------------------------------------------------------------------------------- -.173E-09 -.119E-09 0.192E-10 0.444E-13 -.361E-12 -.739E-12 -.488E-13 0.888E-15 -.124E-13 -.183E-11 -.246E-10 -.152E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39999 0.00000 4.00277 -0.048571 -0.000000 -0.051894 5.29544 0.00000 5.17666 0.048571 -0.000000 0.051894 2.90921 0.00000 8.29597 -0.020232 -0.000000 0.072429 15.78621 0.00000 0.88347 0.020232 -0.000000 -0.072429 22.64818 4.90269 7.75997 0.030432 0.037748 -0.046863 15.57050 4.90269 1.36581 -0.030432 0.037748 0.046863 5.80887 2.95749 1.39264 -0.030432 -0.037748 0.046863 12.88655 2.95749 7.78680 0.030432 -0.037748 -0.046863 9.34771 0.00000 4.58972 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.46690 3.93009 4.60313 0.000000 -0.000000 0.000000 14.22853 3.93009 4.57630 0.000000 -0.000000 0.000000 19.36591 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4.65926 6.58036 -0.012633 0.013829 0.001766 12.46509 4.65926 2.59908 0.012633 0.013829 -0.001766 12.96780 0.00000 7.65064 0.082221 -0.000000 0.001036 5.72763 0.00000 1.52880 -0.082221 -0.000000 -0.001036 12.02346 0.00000 8.93475 0.030952 -0.000000 0.002387 6.67196 0.00000 0.24468 -0.030952 -0.000000 -0.002387 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.4671792732 eV energy without entropy= -690.4671792732 energy(sigma->0) = -690.46717927 d Force = 0.3075748E-03[ 0.509E-04, 0.564E-03] d Energy = 0.2714972E-03 0.361E-04 d Force =-0.1591236E+01[-0.159E+01,-0.159E+01] d Ewald =-0.1266789E+01-0.324E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.3175205E-02 (-0.7758085E-01) number of electron 559.9999985 magnetization augmentation part 35.0619633 magnetization free energy = -0.677036812025E+03 energy without entropy= -0.677036812025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) :-0.1552386E-02 (-0.1927879E-02) number of electron 559.9999985 magnetization augmentation part 35.0665010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0683 1.0683 free energy = -0.677038364411E+03 energy without entropy= -0.677038364411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9120 total energy-change (2. order) : 0.1173087E-03 (-0.5255664E-04) number of electron 559.9999985 magnetization augmentation part 35.0686071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5446 1.0667 2.0224 free energy = -0.677038247102E+03 energy without entropy= -0.677038247102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) : 0.2962166E-05 (-0.2497355E-04) number of electron 559.9999985 magnetization augmentation part 35.0681442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4493 2.3123 1.0178 1.0178 free energy = -0.677038244140E+03 energy without entropy= -0.677038244140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.2139335E-05 (-0.3747497E-05) number of electron 559.9999985 magnetization augmentation part 35.0681442 magnetization free energy = -0.677038246280E+03 energy without entropy= -0.677038246280E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8182 2 -34.8182 3 -34.6321 4 -34.6321 5 -34.4014 6 -34.4014 7 -34.4014 8 -34.4014 9 -38.3101 10 -38.5938 11 -38.4057 12 -38.4057 13 -38.4641 14 -38.4641 15 -38.4641 16 -38.4641 17 -94.6576 18 -94.6576 19 -94.6576 20 -94.6576 21 -94.5014 22 -94.5014 23 -94.5014 24 -94.5014 25 -93.4729 26 -93.4729 27 -92.9612 28 -92.9612 29 -92.7170 30 -92.7170 31 -92.7170 32 -92.7170 33 -74.1611 34 -74.1611 35 -74.1611 36 -74.1611 37 -74.2418 38 -74.2418 39 -74.2418 40 -74.2418 41 -74.1932 42 -74.1932 43 -74.1932 44 -74.1932 45 -74.3306 46 -74.3306 47 -74.3306 48 -74.3306 49 -74.3166 50 -74.3166 51 -74.3166 52 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XC(G=0): -8.9295 alpha+bet : -8.3185 Fermi energy: 0.2775696640 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.5566 2.00000 2 -27.5566 2.00000 3 -27.3805 2.00000 4 -27.3804 2.00000 5 -27.1515 2.00000 6 -27.1513 2.00000 7 -27.1424 2.00000 8 -27.1422 2.00000 9 -23.2237 2.00000 10 -23.2102 2.00000 11 -23.1632 2.00000 12 -23.1572 2.00000 13 -23.0079 2.00000 14 -23.0019 2.00000 15 -22.9358 2.00000 16 -22.9305 2.00000 17 -19.6248 2.00000 18 -19.5712 2.00000 19 -19.5422 2.00000 20 -19.5394 2.00000 21 -19.4847 2.00000 22 -19.4772 2.00000 23 -19.4702 2.00000 24 -19.4180 2.00000 25 -19.4096 2.00000 26 -19.3981 2.00000 27 -19.3356 2.00000 28 -19.3294 2.00000 29 -19.2757 2.00000 30 -19.2545 2.00000 31 -19.2543 2.00000 32 -19.2266 2.00000 33 -19.1627 2.00000 34 -19.1623 2.00000 35 -19.1404 2.00000 36 -19.1291 2.00000 37 -19.0392 2.00000 38 -18.9839 2.00000 39 -18.9835 2.00000 40 -18.9528 2.00000 41 -18.9463 2.00000 42 -18.9342 2.00000 43 -18.9304 2.00000 44 -18.9074 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6.23002 4.65805 6.58056 -0.027175 0.016843 -0.004955 12.46582 4.65805 2.59949 0.027175 0.016843 0.004955 12.96847 0.00000 7.65052 0.023930 -0.000000 0.013368 5.72737 0.00000 1.52954 -0.023930 -0.000000 -0.013368 12.02339 0.00000 8.93452 0.023883 -0.000000 -0.002119 6.67245 0.00000 0.24553 -0.023883 -0.000000 0.002119 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.4750393292 eV energy without entropy= -690.4750393292 energy(sigma->0) = -690.47503933 d Force = 0.7759033E-02[ 0.636E-02, 0.916E-02] d Energy = 0.7860056E-02-0.101E-03 d Force =-0.2617438E+01[-0.263E+01,-0.261E+01] d Ewald =-0.1078056E+01-0.154E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007860 1 .order -0.007857 -0.009293 -0.006420 (g-gl).g = 0.343E-01 g.g = 0.460E-01 gl.gl = 0.122E+00 g(Force) = 0.450E-01 g(Stress)= 0.934E-03 ortho = 0.127E-03 gamma = 0.28194 trial = 0.20198 opt step = 0.65345 (harmonic = 0.65345) maximal distance =0.01802965 next E = -690.482211 (d E = -0.01503) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.7222524E-02 (-0.3874618E+00) number of electron 559.9999988 magnetization augmentation part 35.0622117 magnetization free energy = -0.677031021617E+03 energy without entropy= -0.677031021617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) :-0.7743704E-02 (-0.9617628E-02) number of electron 559.9999988 magnetization augmentation part 35.0723965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0752 1.0752 free energy = -0.677038765321E+03 energy without entropy= -0.677038765321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9120 total energy-change (2. order) : 0.5905084E-03 (-0.2586151E-03) number of electron 559.9999988 magnetization augmentation part 35.0767746 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5498 1.0650 2.0347 free energy = -0.677038174812E+03 energy without entropy= -0.677038174812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) : 0.1798581E-04 (-0.1258404E-03) number of electron 559.9999988 magnetization augmentation part 35.0756876 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4534 2.3189 1.0207 1.0207 free energy = -0.677038156826E+03 energy without entropy= -0.677038156826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.5645386E-05 (-0.1906943E-04) number of electron 559.9999988 magnetization augmentation part 35.0748904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4166 2.4971 1.1713 1.1713 0.8269 free energy = -0.677038162472E+03 energy without entropy= -0.677038162472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) :-0.1978326E-05 (-0.4655946E-05) number of electron 559.9999988 magnetization augmentation part 35.0748904 magnetization free energy = -0.677038164450E+03 energy without entropy= -0.677038164450E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8113 2 -34.8113 3 -34.6289 4 -34.6289 5 -34.3951 6 -34.3951 7 -34.3951 8 -34.3951 9 -38.2903 10 -38.6001 11 -38.3948 12 -38.3948 13 -38.4619 14 -38.4619 15 -38.4619 16 -38.4619 17 -94.6575 18 -94.6575 19 -94.6575 20 -94.6575 21 -94.4902 22 -94.4902 23 -94.4902 24 -94.4902 25 -93.4753 26 -93.4753 27 -92.9688 28 -92.9688 29 -92.7123 30 -92.7123 31 -92.7123 32 -92.7123 33 -74.1534 34 -74.1534 35 -74.1534 36 -74.1534 37 -74.2567 38 -74.2567 39 -74.2567 40 -74.2567 41 -74.1805 42 -74.1805 43 -74.1805 44 -74.1805 45 -74.3128 46 -74.3128 47 -74.3128 48 -74.3128 49 -74.3082 50 -74.3082 51 -74.3082 52 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XC(G=0): -8.9311 alpha+bet : -8.3219 Fermi energy: 0.2736665965 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.5500 2.00000 2 -27.5500 2.00000 3 -27.3773 2.00000 4 -27.3773 2.00000 5 -27.1452 2.00000 6 -27.1450 2.00000 7 -27.1363 2.00000 8 -27.1361 2.00000 9 -23.2110 2.00000 10 -23.1976 2.00000 11 -23.1501 2.00000 12 -23.1443 2.00000 13 -23.0331 2.00000 14 -23.0272 2.00000 15 -22.9610 2.00000 16 -22.9558 2.00000 17 -19.6231 2.00000 18 -19.5665 2.00000 19 -19.5450 2.00000 20 -19.5418 2.00000 21 -19.4854 2.00000 22 -19.4824 2.00000 23 -19.4711 2.00000 24 -19.4202 2.00000 25 -19.4122 2.00000 26 -19.3979 2.00000 27 -19.3417 2.00000 28 -19.3346 2.00000 29 -19.2930 2.00000 30 -19.2507 2.00000 31 -19.2457 2.00000 32 -19.2381 2.00000 33 -19.1519 2.00000 34 -19.1511 2.00000 35 -19.1358 2.00000 36 -19.1238 2.00000 37 -19.0231 2.00000 38 -18.9768 2.00000 39 -18.9590 2.00000 40 -18.9586 2.00000 41 -18.9430 2.00000 42 -18.9352 2.00000 43 -18.9289 2.00000 44 -18.9029 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7.6729 0.00000 296 7.7016 0.00000 297 7.7119 0.00000 298 7.9128 0.00000 299 7.9574 0.00000 300 8.0096 0.00000 301 8.0192 0.00000 302 8.0640 0.00000 303 8.0839 0.00000 304 8.1123 0.00000 305 8.2170 0.00000 306 8.2233 0.00000 307 8.2868 0.00000 308 8.3530 0.00000 309 8.3817 0.00000 310 8.3965 0.00000 311 8.5092 0.00000 312 8.5097 0.00000 313 8.5118 0.00000 314 8.5213 0.00000 315 8.5311 0.00000 316 8.5813 0.00000 317 8.5932 0.00000 318 8.6107 0.00000 319 8.6230 0.00000 320 8.6706 0.00000 321 8.6795 0.00000 322 8.7512 0.00000 323 8.7617 0.00000 324 8.8068 0.00000 325 8.8669 0.00000 326 8.8943 0.00000 327 8.9233 0.00000 328 8.9992 0.00000 329 9.0054 0.00000 330 9.0126 0.00000 331 9.0319 0.00000 332 9.0621 0.00000 333 9.1346 0.00000 334 9.1474 0.00000 335 9.1911 0.00000 336 9.2055 0.00000 337 9.2482 0.00000 338 9.2564 0.00000 339 9.2708 0.00000 340 9.3128 0.00000 341 9.3770 0.00000 342 9.3934 0.00000 343 9.4008 0.00000 344 9.4482 0.00000 345 9.4799 0.00000 346 9.4868 0.00000 347 9.5027 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4.65533 2.60042 0.059759 0.023568 0.019914 12.96996 0.00000 7.65024 -0.105075 0.000000 0.040178 5.72680 0.00000 1.53119 0.105075 0.000000 -0.040178 12.02323 0.00000 8.93401 0.007762 0.000000 -0.013703 6.67354 0.00000 0.24742 -0.007762 0.000000 0.013703 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.4821846673 eV energy without entropy= -690.4821846673 energy(sigma->0) = -690.48218467 d Force = 0.7173488E-02[ 0.142E-03, 0.142E-01] d Energy = 0.7145338E-02 0.281E-04 d Force =-0.5926259E+01[-0.598E+01,-0.587E+01] d Ewald =-0.2485006E+01-0.344E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.3430496E-02 (-0.1067795E+00) number of electron 559.9999989 magnetization augmentation part 35.0704315 magnetization free energy = -0.677041592968E+03 energy without entropy= -0.677041592968E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8896 total energy-change (2. order) :-0.2054261E-02 (-0.2533421E-02) number of electron 559.9999989 magnetization augmentation part 35.0746778 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8986 0.8986 free energy = -0.677043647229E+03 energy without entropy= -0.677043647229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.8517157E-04 (-0.5752412E-04) number of electron 559.9999989 magnetization augmentation part 35.0747666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 1.0836 1.5773 free energy = -0.677043562057E+03 energy without entropy= -0.677043562057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.1270869E-04 (-0.3235436E-04) number of electron 559.9999989 magnetization augmentation part 35.0741742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 2.1468 0.9279 0.9279 free energy = -0.677043549349E+03 energy without entropy= -0.677043549349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8896 total energy-change (2. order) :-0.3637608E-05 (-0.4671598E-05) number of electron 559.9999989 magnetization augmentation part 35.0741742 magnetization free energy = -0.677043552986E+03 energy without entropy= -0.677043552986E+03 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-.165E-09 -.122E-09 0.216E-09 -.284E-13 -.216E-12 0.135E-11 -.178E-13 0.622E-14 0.142E-13 0.637E-12 -.596E-11 0.169E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39513 0.00000 3.99946 -0.052053 0.000000 -0.047075 5.30251 0.00000 5.18281 0.052053 0.000000 0.047075 2.91483 0.00000 8.30071 -0.023538 0.000000 0.069931 15.78281 0.00000 0.88157 0.023538 0.000000 -0.069931 22.64643 4.90686 7.76193 0.030999 0.027634 -0.038705 15.57433 4.90686 1.37164 -0.030999 0.027634 0.038705 5.81277 2.94945 1.39599 -0.030999 -0.027634 0.038705 12.88487 2.94945 7.78628 0.030999 -0.027634 -0.038705 9.34882 0.00000 4.59114 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.46804 3.92815 4.60331 0.000000 0.000000 -0.000000 14.22960 3.92815 4.57896 0.000000 0.000000 -0.000000 19.36635 3.99039 2.26731 -0.019021 -0.009693 -0.039143 18.85442 3.99039 6.86625 0.019021 -0.009693 0.039143 9.09286 3.86591 6.89061 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20.88499 2.85002 1.36785 -0.044100 0.009673 0.134320 17.33577 2.85002 7.76571 0.044100 0.009673 -0.134320 7.57421 5.00628 7.79007 0.044100 -0.009673 -0.134320 11.12343 5.00628 1.39221 -0.044100 -0.009673 0.134320 22.50442 5.31707 4.88632 -0.005277 0.012097 -0.051987 15.71635 5.31707 4.24725 0.005277 0.012097 0.051987 5.95479 2.53923 4.27160 0.005277 -0.012097 0.051987 12.74285 2.53923 4.91067 -0.005277 -0.012097 -0.051987 3.36030 2.60763 0.04864 0.126572 0.004266 0.030343 15.33734 2.60763 9.13364 -0.126572 0.004266 -0.030343 25.09890 5.24868 9.10928 -0.126572 -0.004266 -0.030343 13.12187 5.24868 0.02428 0.126572 -0.004266 0.030343 0.81760 0.00000 1.90086 -0.070457 0.000000 -0.094308 17.88004 0.00000 7.28141 0.070457 0.000000 0.094308 9.85296 0.00000 6.54941 0.012955 0.000000 -0.077095 8.84468 0.00000 2.63286 -0.012955 0.000000 0.077095 3.43927 2.67228 5.88972 -0.065951 -0.061827 -0.023358 15.25837 2.67228 3.29256 0.065951 -0.061827 0.023358 25.01993 5.18403 3.26820 0.065951 0.061827 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-0.021160 0.000216 0.003614 10.78389 1.68010 2.15656 0.021160 0.000216 -0.003614 20.01012 2.09314 5.26938 0.085787 0.018000 0.052186 18.21065 2.09314 3.86418 -0.085787 0.018000 -0.052186 8.44908 5.76317 3.88854 -0.085787 -0.018000 -0.052186 10.24855 5.76317 5.29374 0.085787 -0.018000 0.052186 19.77998 1.66629 6.78183 0.027987 -0.015481 -0.050273 18.44079 1.66629 2.35173 -0.027987 -0.015481 0.050273 8.67922 6.19002 2.37609 -0.027987 0.015481 0.050273 10.01842 6.19002 6.80619 0.027987 0.015481 -0.050273 3.65398 1.99880 2.91556 -0.008879 -0.032038 0.024876 15.04366 1.99880 6.26672 0.008879 -0.032038 -0.024876 24.80522 5.85751 6.24236 0.008879 0.032038 -0.024876 13.41554 5.85751 2.89120 -0.008879 0.032038 0.024876 22.23068 3.20188 2.57675 0.030074 -0.013886 0.008845 15.99009 3.20188 6.55682 -0.030074 -0.013886 -0.008845 6.22853 4.65443 6.58117 -0.030074 0.013886 -0.008845 12.46911 4.65443 2.60110 0.030074 0.013886 0.008845 12.96996 0.00000 7.65064 -0.098392 0.000000 0.033333 5.72768 0.00000 1.53164 0.098392 0.000000 -0.033333 12.02349 0.00000 8.93379 0.001812 0.000000 -0.021019 6.67415 0.00000 0.24848 -0.001812 0.000000 0.021019 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.4910665752 eV energy without entropy= -690.4910665752 energy(sigma->0) = -690.49106658 d Force = 0.8952103E-02[ 0.777E-02, 0.101E-01] d Energy = 0.8881908E-02 0.702E-04 d Force = 0.3187918E+00[ 0.317E+00, 0.321E+00] d Ewald = 0.1350229E+01-0.103E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008882 1 .order -0.008883 -0.010079 -0.007688 (g-gl).g = 0.505E-01 g.g = 0.502E-01 gl.gl = 0.460E-01 g(Force) = 0.500E-01 g(Stress)= 0.183E-03 ortho =-0.124E-03 gamma = 1.09748 trial = 0.20126 opt step = 0.80506 (harmonic = 0.84851) maximal distance =0.02615483 next E = -690.503430 (d E = -0.02125) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1572303E-01 (-0.9599335E+00) number of electron 559.9999993 magnetization augmentation part 35.0618532 magnetization free energy = -0.677027826324E+03 energy without entropy= -0.677027826324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8896 total energy-change (2. order) :-0.1840645E-01 (-0.2277650E-01) number of electron 559.9999993 magnetization augmentation part 35.0751727 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8890 0.8890 free energy = -0.677046232772E+03 energy without entropy= -0.677046232772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.7906487E-03 (-0.5108009E-03) number of electron 559.9999993 magnetization augmentation part 35.0746358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3217 1.0847 1.5588 free energy = -0.677045442123E+03 energy without entropy= -0.677045442123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.1468635E-03 (-0.2947982E-03) number of electron 559.9999993 magnetization augmentation part 35.0725189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3315 2.1398 0.9273 0.9273 free energy = -0.677045295259E+03 energy without entropy= -0.677045295259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) :-0.2009396E-04 (-0.4302964E-04) number of electron 559.9999993 magnetization augmentation part 35.0723483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3526 2.4674 1.0504 1.0504 0.8423 free energy = -0.677045315353E+03 energy without entropy= -0.677045315353E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.8069022E-05 (-0.1909840E-04) number of electron 559.9999993 magnetization augmentation part 35.0723609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3360 2.5702 1.1309 1.1309 0.9239 0.9239 free energy = -0.677045323422E+03 energy without entropy= -0.677045323422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6528 total energy-change (2. order) : 0.4505710E-05 (-0.1701315E-05) number of electron 559.9999993 magnetization augmentation part 35.0723609 magnetization free energy = -0.677045318917E+03 energy without entropy= -0.677045318917E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.8001 2 -34.8001 3 -34.6364 4 -34.6364 5 -34.4046 6 -34.4046 7 -34.4046 8 -34.4046 9 -38.2808 10 -38.5918 11 -38.3778 12 -38.3778 13 -38.4376 14 -38.4376 15 -38.4376 16 -38.4376 17 -94.6534 18 -94.6534 19 -94.6534 20 -94.6534 21 -94.4862 22 -94.4862 23 -94.4862 24 -94.4862 25 -93.4918 26 -93.4918 27 -92.9484 28 -92.9484 29 -92.7195 30 -92.7195 31 -92.7195 32 -92.7195 33 -74.1218 34 -74.1217 35 -74.1218 36 -74.1217 37 -74.2220 38 -74.2220 39 -74.2220 40 -74.2220 41 -74.2012 42 -74.2012 43 -74.2012 44 -74.2012 45 -74.2957 46 -74.2957 47 -74.2957 48 -74.2957 49 -74.3003 50 -74.3004 51 -74.3003 52 -74.3004 53 -74.1514 54 -74.1514 55 -74.1514 56 -74.1514 57 -74.3120 58 -74.3120 59 -74.3120 60 -74.3120 61 -73.8725 62 -73.8725 63 -73.8725 64 -73.8725 65 -74.6134 66 -74.6134 67 -74.0963 68 -74.0963 69 -74.5638 70 -74.5638 71 -74.5638 72 -74.5638 73 -74.7127 74 -74.7127 75 -74.7127 76 -74.7127 77 -74.7937 78 -74.7937 79 -74.7937 80 -74.7937 81 -74.6211 82 -74.6211 83 -74.6211 84 -74.6211 85 -74.5290 86 -74.5290 87 -38.0749 88 -38.0749 89 -38.4570 90 -38.4570 91 -37.2716 92 -37.2716 93 -38.2234 94 -38.2234 95 -37.6406 96 -37.6407 97 -37.6406 98 -37.6407 99 -38.0715 100 -38.0716 101 -38.0715 102 -38.0716 103 -38.2405 104 -38.2404 105 -38.2405 106 -38.2404 107 -38.2151 108 -38.2151 109 -38.2151 110 -38.2151 111 -38.4984 112 -38.4984 113 -38.4984 114 -38.4984 115 -38.1859 116 -38.1859 117 -38.1859 118 -38.1859 119 -38.1316 120 -38.1317 121 -38.1316 122 -38.1317 123 -37.9340 124 -37.9338 125 -37.9340 126 -37.9338 127 -37.9967 128 -37.9967 129 -38.0956 130 -38.0956 E-fermi : 0.2799 XC(G=0): -8.9337 alpha+bet : -8.3258 Fermi energy: 0.2798975314 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.5393 2.00000 2 -27.5393 2.00000 3 -27.3850 2.00000 4 -27.3850 2.00000 5 -27.1544 2.00000 6 -27.1542 2.00000 7 -27.1459 2.00000 8 -27.1457 2.00000 9 -23.1893 2.00000 10 -23.1759 2.00000 11 -23.1271 2.00000 12 -23.1215 2.00000 13 -23.0270 2.00000 14 -23.0211 2.00000 15 -22.9557 2.00000 16 -22.9506 2.00000 17 -19.6042 2.00000 18 -19.5516 2.00000 19 -19.5347 2.00000 20 -19.5302 2.00000 21 -19.4768 2.00000 22 -19.4765 2.00000 23 -19.4602 2.00000 24 -19.4261 2.00000 25 -19.4111 2.00000 26 -19.3938 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-690.5032404902 energy(sigma->0) = -690.50324049 d Force = 0.1250662E-01[ 0.172E-02, 0.233E-01] d Energy = 0.1217391E-01 0.333E-03 d Force = 0.9329793E+00[ 0.915E+00, 0.951E+00] d Ewald = 0.4030033E+01-0.310E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.3939064E-02 (-0.2374917E+00) number of electron 559.9999994 magnetization augmentation part 35.0664669 magnetization free energy = -0.677049262487E+03 energy without entropy= -0.677049262487E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.5052087E-02 (-0.5999299E-02) number of electron 559.9999994 magnetization augmentation part 35.0704077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9572 0.9572 free energy = -0.677054314574E+03 energy without entropy= -0.677054314574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.2542072E-03 (-0.1469270E-03) number of electron 559.9999994 magnetization augmentation part 35.0701480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4508 1.0800 1.8216 free energy = -0.677054060366E+03 energy without entropy= -0.677054060366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8896 total energy-change (2. order) : 0.1818531E-05 (-0.7797681E-04) number of electron 559.9999994 magnetization augmentation part 35.0690619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 2.2533 0.9727 0.9727 free energy = -0.677054058548E+03 energy without entropy= -0.677054058548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) :-0.4021786E-05 (-0.1229071E-04) number of electron 559.9999994 magnetization augmentation part 35.0695159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3939 2.6309 1.0726 1.0726 0.7994 free energy = -0.677054062570E+03 energy without entropy= -0.677054062570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.2190420E-05 (-0.3786313E-05) number of electron 559.9999994 magnetization augmentation part 35.0695159 magnetization free energy = -0.677054064760E+03 energy without entropy= -0.677054064760E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7927 2 -34.7927 3 -34.6327 4 -34.6327 5 -34.4030 6 -34.4030 7 -34.4030 8 -34.4030 9 -38.2726 10 -38.5836 11 -38.3743 12 -38.3743 13 -38.4402 14 -38.4402 15 -38.4402 16 -38.4402 17 -94.6471 18 -94.6471 19 -94.6471 20 -94.6471 21 -94.4943 22 -94.4943 23 -94.4943 24 -94.4943 25 -93.4856 26 -93.4856 27 -92.9483 28 -92.9483 29 -92.7148 30 -92.7148 31 -92.7148 32 -92.7148 33 -74.1367 34 -74.1366 35 -74.1367 36 -74.1366 37 -74.2307 38 -74.2308 39 -74.2307 40 -74.2308 41 -74.1943 42 -74.1943 43 -74.1943 44 -74.1943 45 -74.2837 46 -74.2837 47 -74.2837 48 -74.2837 49 -74.3013 50 -74.3013 51 -74.3013 52 -74.3013 53 -74.1572 54 -74.1572 55 -74.1572 56 -74.1572 57 -74.3030 58 -74.3030 59 -74.3030 60 -74.3030 61 -73.8687 62 -73.8687 63 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0.106E-09 0.362E-12 -.599E-14 0.327E-12 -.178E-14 0.115E-13 0.142E-13 0.160E-10 0.135E-11 -.133E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38760 0.00000 3.99365 -0.050082 0.000000 -0.037326 5.31260 0.00000 5.19194 0.050082 0.000000 0.037326 2.91979 0.00000 8.30959 -0.018372 0.000000 0.055659 15.78042 0.00000 0.87599 0.018372 0.000000 -0.055659 22.64613 4.91398 7.76234 0.023869 0.014448 -0.030655 15.57745 4.91398 1.37948 -0.023869 0.014448 0.030655 5.81576 2.94016 1.40136 -0.023869 -0.014448 0.030655 12.88444 2.94016 7.78422 0.023869 -0.014448 -0.030655 9.35010 0.00000 4.59279 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.46926 3.92707 4.60374 0.000000 0.000000 -0.000000 14.23095 3.92707 4.58185 0.000000 0.000000 -0.000000 19.36629 3.98819 2.26732 -0.020010 -0.020784 -0.014115 18.85729 3.98819 6.87449 0.020010 -0.020784 0.014115 9.09560 3.86596 6.89638 0.020010 0.020784 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0.002100 10.79078 1.67940 2.14773 -0.002385 0.021660 -0.002100 20.02565 2.10125 5.27375 0.095137 0.029746 -0.019734 18.19793 2.10125 3.86806 -0.095137 0.029746 0.019734 8.43624 5.75289 3.88995 -0.095137 -0.029746 0.019734 10.26397 5.75289 5.29564 0.095137 -0.029746 -0.019734 19.81010 1.67023 6.78190 -0.004031 -0.017047 -0.026952 18.41348 1.67023 2.35991 0.004031 -0.017047 0.026952 8.65179 6.18391 2.38180 0.004031 0.017047 0.026952 10.04841 6.18391 6.80379 -0.004031 0.017047 -0.026952 3.65235 1.99659 2.91977 -0.005754 0.001743 0.031080 15.04786 1.99659 6.26582 0.005754 0.001743 -0.031080 24.80955 5.85756 6.24393 0.005754 -0.001743 -0.031080 13.41404 5.85756 2.89788 -0.005754 -0.001743 0.031080 22.23650 3.20325 2.58161 -0.023100 0.003381 -0.009023 15.98708 3.20325 6.56020 0.023100 0.003381 0.009023 6.22539 4.65090 6.58209 0.023100 -0.003381 0.009023 12.47481 4.65090 2.60350 -0.023100 -0.003381 -0.009023 12.96802 0.00000 7.65230 0.018732 0.000000 -0.015220 5.73219 0.00000 1.53328 -0.018732 0.000000 0.015220 12.02355 0.00000 8.93205 -0.015108 0.000000 -0.000628 6.67665 0.00000 0.25354 0.015108 0.000000 0.000628 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5147744949 eV energy without entropy= -690.5147744949 energy(sigma->0) = -690.51477449 d Force = 0.1145277E-01[ 0.789E-02, 0.150E-01] d Energy = 0.1153400E-01-0.812E-04 d Force = 0.1247802E+01[ 0.123E+01, 0.127E+01] d Ewald = 0.1769359E+01-0.522E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011534 1 .order -0.011484 -0.015000 -0.007968 (g-gl).g = 0.494E-01 g.g = 0.521E-01 gl.gl = 0.502E-01 g(Force) = 0.513E-01 g(Stress)= 0.726E-03 ortho = 0.207E-02 gamma = 0.98473 trial = 0.27726 opt step = 0.56623 (harmonic = 0.59144) maximal distance =0.01742301 next E = -690.518984 (d E = -0.01574) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.3514280E-02 (-0.2579937E+00) number of electron 559.9999994 magnetization augmentation part 35.0636304 magnetization free energy = -0.677050548289E+03 energy without entropy= -0.677050548289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8896 total energy-change (2. order) :-0.5493478E-02 (-0.6517433E-02) number of electron 559.9999994 magnetization augmentation part 35.0678037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9567 0.9567 free energy = -0.677056041767E+03 energy without entropy= -0.677056041767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.2663663E-03 (-0.1578749E-03) number of electron 559.9999994 magnetization augmentation part 35.0675638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4528 1.0790 1.8267 free energy = -0.677055775401E+03 energy without entropy= -0.677055775401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) : 0.1307926E-06 (-0.8370710E-04) number of electron 559.9999994 magnetization augmentation part 35.0664372 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4000 2.2541 0.9730 0.9730 free energy = -0.677055775270E+03 energy without entropy= -0.677055775270E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) :-0.4620568E-05 (-0.1347197E-04) number of electron 559.9999994 magnetization augmentation part 35.0669288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3926 2.6270 1.0722 1.0722 0.7993 free energy = -0.677055779890E+03 energy without entropy= -0.677055779890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.2108340E-05 (-0.4049707E-05) number of electron 559.9999994 magnetization augmentation part 35.0669288 magnetization free energy = -0.677055781999E+03 energy without entropy= -0.677055781999E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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----------------------------------------------------------------------------------- 13.38409 0.00000 3.99117 -0.049962 0.000000 -0.032519 5.31607 0.00000 5.19525 0.049962 0.000000 0.032519 2.92092 0.00000 8.31306 -0.013845 0.000000 0.052306 15.77923 0.00000 0.87336 0.013845 0.000000 -0.052306 22.64526 4.91692 7.76182 0.021853 0.010285 -0.026734 15.57758 4.91692 1.38210 -0.021853 0.010285 0.026734 5.81624 2.93725 1.40335 -0.021853 -0.010285 0.026734 12.88392 2.93725 7.78307 0.021853 -0.010285 -0.026734 9.35008 0.00000 4.59321 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.46940 3.92708 4.60384 0.000000 0.000000 0.000000 14.23075 3.92708 4.58259 0.000000 0.000000 0.000000 19.36530 3.98760 2.26668 -0.021027 -0.015837 0.007484 18.85755 3.98760 6.87724 0.021027 -0.015837 -0.007484 9.09620 3.86657 6.89849 0.021027 0.015837 -0.007484 9.60395 3.86657 2.28793 -0.021027 0.015837 0.007484 21.02348 5.23630 4.71401 0.020957 0.079750 -0.037891 17.19937 5.23630 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5193637088 eV energy without entropy= -690.5193637088 energy(sigma->0) = -690.51936371 d Force = 0.4398561E-02[ 0.569E-03, 0.823E-02] d Energy = 0.4589214E-02-0.191E-03 d Force = 0.1254572E+01[ 0.123E+01, 0.128E+01] d Ewald = 0.1798657E+01-0.544E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.4752729E-02 (-0.3237610E+00) number of electron 559.9999994 magnetization augmentation part 35.0667491 magnetization free energy = -0.677060532619E+03 energy without entropy= -0.677060532619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.6685725E-02 (-0.8021941E-02) number of electron 559.9999994 magnetization augmentation part 35.0691215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9690 0.9690 free energy = -0.677067218344E+03 energy without entropy= -0.677067218344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9088 total energy-change (2. order) : 0.3795597E-03 (-0.1933493E-03) number of electron 559.9999994 magnetization augmentation part 35.0698442 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4534 1.0375 1.8693 free energy = -0.677066838784E+03 energy without entropy= -0.677066838784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.6145025E-04 (-0.9631279E-04) number of electron 559.9999994 magnetization augmentation part 35.0696972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 2.2490 0.9445 0.9445 free energy = -0.677066777334E+03 energy without entropy= -0.677066777334E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.4669026E-05 (-0.1442375E-04) number of electron 559.9999994 magnetization augmentation part 35.0694717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3606 2.4693 0.8361 1.0686 1.0686 free energy = -0.677066782003E+03 energy without entropy= -0.677066782003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) :-0.1162480E-05 (-0.5182712E-05) number of electron 559.9999994 magnetization augmentation part 35.0694717 magnetization free energy = -0.677066783165E+03 energy without entropy= -0.677066783165E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7811 2 -34.7811 3 -34.6293 4 -34.6293 5 -34.4010 6 -34.4010 7 -34.4010 8 -34.4010 9 -38.2606 10 -38.5748 11 -38.3725 12 -38.3725 13 -38.4423 14 -38.4423 15 -38.4423 16 -38.4423 17 -94.6347 18 -94.6347 19 -94.6347 20 -94.6347 21 -94.5059 22 -94.5059 23 -94.5059 24 -94.5059 25 -93.4822 26 -93.4822 27 -92.9489 28 -92.9489 29 -92.7057 30 -92.7057 31 -92.7057 32 -92.7057 33 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-0.035256 -0.024693 24.80328 5.86002 6.24553 0.002739 0.035256 -0.024693 13.40779 5.86002 2.90421 -0.002739 0.035256 0.024693 22.23089 3.20570 2.58574 0.013746 -0.012492 0.006959 15.98018 3.20570 6.56400 -0.013746 -0.012492 -0.006959 6.22219 4.65051 6.58377 -0.013746 0.012492 -0.006959 12.47291 4.65051 2.60551 0.013746 0.012492 0.006959 12.96259 0.00000 7.65405 0.110211 -0.000000 -0.037950 5.73251 0.00000 1.53523 -0.110211 -0.000000 0.037950 12.01886 0.00000 8.93196 -0.013847 -0.000000 0.074250 6.67625 0.00000 0.25732 0.013847 -0.000000 -0.074250 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5323041788 eV energy without entropy= -690.5323041788 energy(sigma->0) = -690.53230418 d Force = 0.1167813E-01[ 0.948E-02, 0.139E-01] d Energy = 0.1294047E-01-0.126E-02 d Force =-0.8284163E+00[-0.845E+00,-0.812E+00] d Ewald =-0.8751136E+00 0.467E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012940 1 .order -0.012889 -0.015477 -0.010301 (g-gl).g = 0.450E-01 g.g = 0.440E-01 gl.gl = 0.521E-01 g(Force) = 0.397E-01 g(Stress)= 0.428E-02 ortho = 0.255E-02 gamma = 0.86445 trial = 0.33505 opt step = 0.90913 (harmonic = 1.00181) maximal distance =0.02501685 next E = -690.541387 (d E = -0.02202) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1135919E-01 (-0.9499234E+00) number of electron 559.9999991 magnetization augmentation part 35.0692570 magnetization free energy = -0.677055422813E+03 energy without entropy= -0.677055422813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.1958588E-01 (-0.2349375E-01) number of electron 559.9999991 magnetization augmentation part 35.0735498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9754 0.9754 free energy = -0.677075008696E+03 energy without entropy= -0.677075008696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.1135637E-02 (-0.5656699E-03) number of electron 559.9999991 magnetization augmentation part 35.0742739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4527 1.0361 1.8693 free energy = -0.677073873060E+03 energy without entropy= -0.677073873060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) : 0.1834697E-03 (-0.2795537E-03) number of electron 559.9999991 magnetization augmentation part 35.0738070 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3804 2.2491 0.9460 0.9460 free energy = -0.677073689590E+03 energy without entropy= -0.677073689590E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.1444756E-04 (-0.4194355E-04) number of electron 559.9999991 magnetization augmentation part 35.0733785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3592 2.4605 0.8372 1.0696 1.0696 free energy = -0.677073704037E+03 energy without entropy= -0.677073704037E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.2592737E-05 (-0.1469319E-04) number of electron 559.9999991 magnetization augmentation part 35.0731292 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 2.4928 1.1741 1.1741 0.9091 0.9091 free energy = -0.677073706630E+03 energy without entropy= -0.677073706630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5920 total energy-change (2. order) : 0.4338777E-05 (-0.1188867E-05) number of electron 559.9999991 magnetization augmentation part 35.0731292 magnetization free energy = -0.677073702291E+03 energy without entropy= -0.677073702291E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7768 2 -34.7768 3 -34.6319 4 -34.6319 5 -34.4029 6 -34.4029 7 -34.4029 8 -34.4029 9 -38.2544 10 -38.5724 11 -38.3772 12 -38.3772 13 -38.4382 14 -38.4382 15 -38.4382 16 -38.4382 17 -94.6235 18 -94.6235 19 -94.6235 20 -94.6235 21 -94.5122 22 -94.5122 23 -94.5122 24 -94.5122 25 -93.4883 26 -93.4883 27 -92.9494 28 -92.9494 29 -92.6995 30 -92.6995 31 -92.6995 32 -92.6995 33 -74.1473 34 -74.1473 35 -74.1473 36 -74.1473 37 -74.2147 38 -74.2147 39 -74.2147 40 -74.2147 41 -74.1538 42 -74.1538 43 -74.1538 44 -74.1538 45 -74.2720 46 -74.2720 47 -74.2720 48 -74.2720 49 -74.3035 50 -74.3035 51 -74.3035 52 -74.3035 53 -74.1603 54 -74.1603 55 -74.1603 56 -74.1603 57 -74.3009 58 -74.3009 59 -74.3009 60 -74.3009 61 -73.9025 62 -73.9025 63 -73.9025 64 -73.9025 65 -74.6043 66 -74.6043 67 -74.1029 68 -74.1029 69 -74.5759 70 -74.5759 71 -74.5759 72 -74.5759 73 -74.7053 74 -74.7053 75 -74.7053 76 -74.7053 77 -74.7842 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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.28740 -14.85845 -13.70222 0.00000 0.00000 0.36595 ------------------------------------------------------------------------------------- Total 1.15234 -0.35335 0.89069 0.00000 0.00000 -0.03398 in kB 1.30521 -0.40023 1.00885 0.00000 0.00000 -0.03849 external pressure = 0.64 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1414.52 direct lattice vectors reciprocal lattice vectors 19.504430232 0.000000000 -0.034466685 0.051278435 -0.063615690 0.004545026 9.752215116 7.859696265 -0.017233343 0.000000000 0.127231380 0.000000000 -0.817974689 0.000000000 9.228651821 0.000191512 0.000000000 0.108375164 length of vectors 19.504460685 12.525207465 9.264831193 0.081835757 0.127231380 0.108375333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.26044 0.013964 -0.000000 -0.123351 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5424296317 eV energy without entropy= -690.5424296317 energy(sigma->0) = -690.54242963 d Force = 0.9747359E-02[ 0.324E-02, 0.162E-01] d Energy = 0.1012545E-01-0.378E-03 d Force =-0.1497087E+01[-0.155E+01,-0.145E+01] d Ewald =-0.1582053E+01 0.850E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.6607781E-02 (-0.1966717E+00) number of electron 559.9999992 magnetization augmentation part 35.0711719 magnetization free energy = -0.677080314411E+03 energy without entropy= -0.677080314411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.3957479E-02 (-0.4706456E-02) number of electron 559.9999992 magnetization augmentation part 35.0700133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9069 0.9069 free energy = -0.677084271890E+03 energy without entropy= -0.677084271890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.1655549E-03 (-0.1066559E-03) number of electron 559.9999992 magnetization augmentation part 35.0702576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3121 1.1264 1.4979 free energy = -0.677084106335E+03 energy without entropy= -0.677084106335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.3360167E-04 (-0.5431591E-04) number of electron 559.9999992 magnetization augmentation part 35.0703968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3626 2.1520 0.9679 0.9679 free energy = -0.677084072734E+03 energy without entropy= -0.677084072734E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) :-0.1486682E-05 (-0.7741310E-05) number of electron 559.9999992 magnetization augmentation part 35.0703968 magnetization free energy = -0.677084074220E+03 energy without entropy= -0.677084074220E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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5.23925 4.44562 0.074752 -0.032109 0.005550 7.43591 2.62178 4.46179 0.074752 0.032109 0.005550 11.24802 2.62178 4.73489 -0.074752 0.032109 -0.005550 16.78095 2.69050 9.14563 0.112976 0.028249 -0.026864 21.40373 2.69050 0.01870 -0.112976 0.028249 0.026864 11.65336 5.17053 0.03487 -0.112976 -0.028249 0.026864 7.03058 5.17053 9.16181 0.112976 -0.028249 -0.026864 3.92567 0.00000 2.32392 -0.026518 -0.000000 -0.016844 14.75826 0.00000 6.87276 0.026518 -0.000000 0.016844 2.05619 0.00000 5.25845 0.033249 -0.000000 0.034998 16.62774 0.00000 3.93823 -0.033249 -0.000000 -0.034998 23.01011 6.08382 1.36387 0.004189 0.000735 -0.012741 15.17457 6.08382 7.80046 -0.004189 0.000735 0.012741 5.42420 1.77721 7.81663 -0.004189 -0.000735 0.012741 13.25974 1.77721 1.38005 0.004189 -0.000735 -0.012741 20.12970 3.85866 8.44082 0.078060 -0.101403 0.100019 18.05498 3.85866 0.72351 -0.078060 -0.101403 -0.100019 8.30461 4.00237 0.73969 -0.078060 0.101403 -0.100019 10.37933 4.00237 8.45699 0.078060 0.101403 0.100019 20.63484 4.10222 3.84607 -0.028075 -0.056433 0.008592 17.54984 4.10222 5.31826 0.028075 -0.056433 -0.008592 7.79946 3.75881 5.33443 0.028075 0.056433 -0.008592 10.88447 3.75881 3.86225 -0.028075 0.056433 0.008592 20.37035 5.09102 6.03983 -0.020811 -0.057528 0.033374 17.81433 5.09102 3.12450 0.020811 -0.057528 -0.033374 8.06396 2.77001 3.14067 0.020811 0.057528 -0.033374 10.61998 2.77001 6.05601 -0.020811 0.057528 0.033374 20.57242 6.51261 4.07523 -0.036353 0.073981 -0.078159 17.61226 6.51261 5.08911 0.036353 0.073981 0.078159 7.86188 1.34842 5.10528 0.036353 -0.073981 0.078159 10.82205 1.34842 4.09140 -0.036353 -0.073981 -0.078159 20.04289 1.43251 8.61035 0.074595 0.084588 0.082968 18.14179 1.43251 0.55398 -0.074595 0.084588 -0.082968 8.39142 6.42852 0.57015 -0.074595 -0.084588 -0.082968 10.29252 6.42852 8.62653 0.074595 -0.084588 0.082968 20.86344 2.84469 1.39435 0.065513 -0.018144 -0.041127 17.32125 2.84469 7.76998 -0.065513 -0.018144 0.041127 7.57087 5.01634 7.78615 -0.065513 0.018144 0.041127 11.11306 5.01634 1.41053 0.065513 0.018144 -0.041127 22.47466 5.31351 4.88473 0.144902 0.025562 -0.027891 15.71002 5.31351 4.27960 -0.144902 0.025562 0.027891 5.95965 2.54752 4.29578 -0.144902 -0.025562 0.027891 12.72428 2.54752 4.90090 0.144902 -0.025562 -0.027891 3.36682 2.61135 0.05320 -0.006202 0.031394 0.015204 15.31712 2.61135 9.14348 0.006202 0.031394 -0.015204 25.06749 5.24968 9.12730 0.006202 -0.031394 -0.015204 13.11719 5.24968 0.03703 -0.006202 -0.031394 0.015204 0.82302 0.00000 1.89432 -0.031705 -0.000000 -0.088695 17.86091 0.00000 7.30236 0.031705 -0.000000 0.088695 9.85240 0.00000 6.54608 0.034787 -0.000000 -0.064406 8.83154 0.00000 2.65060 -0.034787 -0.000000 0.064406 3.43012 2.68704 5.89589 -0.113310 -0.009199 -0.072094 15.25381 2.68704 3.30079 0.113310 -0.009199 0.072094 25.00419 5.17399 3.28462 0.113310 0.009199 0.072094 13.18050 5.17399 5.87971 -0.113310 0.009199 -0.072094 20.02662 5.74579 1.39965 -0.038399 -0.000180 0.023947 18.15807 5.74579 7.76469 0.038399 -0.000180 -0.023947 8.40769 2.11524 7.78086 0.038399 0.000180 -0.023947 10.27624 2.11524 1.41582 -0.038399 0.000180 0.023947 19.43574 2.19728 6.04756 0.025372 -0.012781 0.040822 18.74894 2.19728 3.11677 -0.025372 -0.012781 -0.040822 8.99857 5.66375 3.13294 -0.025372 0.012781 -0.040822 9.68537 5.66375 6.06374 0.025372 0.012781 0.040822 3.58043 2.97542 3.04179 -0.012341 0.001474 0.009460 15.10351 2.97542 6.15489 0.012341 0.001474 -0.009460 24.85388 4.88561 6.13872 0.012341 -0.001474 -0.009460 13.33080 4.88561 3.02561 -0.012341 -0.001474 0.009460 12.00919 0.00000 7.95489 0.006461 -0.000000 -0.040178 6.67474 0.00000 1.24179 -0.006461 -0.000000 0.040178 1.79454 0.00000 2.05259 0.024713 -0.000000 -0.014493 16.88940 0.00000 7.14409 -0.024713 -0.000000 0.014493 0.41864 0.00000 2.77640 -0.046875 -0.000000 0.132240 18.26529 0.00000 6.42028 0.046875 -0.000000 -0.132240 10.73838 0.00000 7.00675 -0.031102 -0.000000 0.010533 7.94556 0.00000 2.18993 0.031102 -0.000000 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0.077266 0.042811 -0.067004 18.14958 2.11898 3.88059 -0.077266 0.042811 0.067004 8.39921 5.74205 3.89676 -0.077266 -0.042811 0.067004 10.28472 5.74205 5.29992 0.077266 -0.042811 -0.067004 19.83151 1.67553 6.78622 -0.036124 -0.019828 -0.022746 18.35317 1.67553 2.37811 0.036124 -0.019828 0.022746 8.60280 6.18550 2.39428 0.036124 0.019828 0.022746 10.08114 6.18550 6.80240 -0.036124 0.019828 -0.022746 3.64580 1.99532 2.93048 -0.007838 -0.013448 0.023132 15.03813 1.99532 6.26620 0.007838 -0.013448 -0.023132 24.78851 5.86572 6.25002 0.007838 0.013448 -0.023132 13.39618 5.86572 2.91431 -0.007838 0.013448 0.023132 22.21768 3.20932 2.59355 0.008715 -0.020584 0.003740 15.96701 3.20932 6.57078 -0.008715 -0.020584 -0.003740 6.21663 4.65171 6.58695 -0.008715 0.020584 -0.003740 12.46730 4.65171 2.60973 0.008715 0.020584 0.003740 12.95572 0.00000 7.65724 0.051463 -0.000000 -0.013140 5.72822 0.00000 1.53944 -0.051463 -0.000000 0.013140 12.00989 0.00000 8.93579 -0.012870 -0.000000 0.080613 6.67404 0.00000 0.26089 0.012870 -0.000000 -0.080613 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5529558857 eV energy without entropy= -690.5529558857 energy(sigma->0) = -690.55295589 d Force = 0.1075552E-01[ 0.940E-02, 0.121E-01] d Energy = 0.1052625E-01 0.229E-03 d Force =-0.4875503E+00[-0.492E+00,-0.483E+00] d Ewald =-0.1097375E+01 0.610E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010526 1 .order -0.010510 -0.011873 -0.009148 (g-gl).g = 0.733E-01 g.g = 0.741E-01 gl.gl = 0.440E-01 g(Force) = 0.733E-01 g(Stress)= 0.834E-03 ortho = 0.417E-02 gamma = 1.66741 trial = 0.14648 opt step = 0.58591 (harmonic = 0.63808) maximal distance =0.02600923 next E = -690.568291 (d E = -0.02586) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1886491E-01 (-0.1767444E+01) number of electron 559.9999990 magnetization augmentation part 35.0658336 magnetization free energy = -0.677065207823E+03 energy without entropy= -0.677065207823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.3544147E-01 (-0.4214595E-01) number of electron 559.9999990 magnetization augmentation part 35.0632004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9058 0.9058 free energy = -0.677100649294E+03 energy without entropy= -0.677100649294E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.1490661E-02 (-0.9344627E-03) number of electron 559.9999990 magnetization augmentation part 35.0626277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 1.1303 1.4923 free energy = -0.677099158632E+03 energy without entropy= -0.677099158632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.3146779E-03 (-0.4849848E-03) number of electron 559.9999990 magnetization augmentation part 35.0624443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3671 2.1580 0.9716 0.9716 free energy = -0.677098843954E+03 energy without entropy= -0.677098843954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) :-0.1169957E-04 (-0.6992863E-04) number of electron 559.9999990 magnetization augmentation part 35.0623988 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3745 2.5092 1.0806 1.0806 0.8275 free energy = -0.677098855654E+03 energy without entropy= -0.677098855654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1593846E-04 (-0.2817916E-04) number of electron 559.9999990 magnetization augmentation part 35.0625153 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3202 2.5051 0.9315 0.9315 1.1165 1.1165 free energy = -0.677098871592E+03 energy without entropy= -0.677098871592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7648 total energy-change (2. order) : 0.1017535E-04 (-0.2690414E-05) number of electron 559.9999990 magnetization augmentation part 35.0627600 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 2.5845 1.3735 1.3735 0.8260 0.9960 0.9960 free energy = -0.677098861417E+03 energy without entropy= -0.677098861417E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5920 total energy-change (2. order) : 0.2284796E-05 (-0.8417317E-06) number of electron 559.9999990 magnetization augmentation part 35.0627600 magnetization free energy = -0.677098859132E+03 energy without entropy= -0.677098859132E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7549 2 -34.7549 3 -34.6186 4 -34.6186 5 -34.3908 6 -34.3908 7 -34.3908 8 -34.3908 9 -38.2507 10 -38.5907 11 -38.3547 12 -38.3546 13 -38.4746 14 -38.4746 15 -38.4746 16 -38.4746 17 -94.6340 18 -94.6340 19 -94.6340 20 -94.6340 21 -94.5088 22 -94.5088 23 -94.5088 24 -94.5088 25 -93.4884 26 -93.4884 27 -92.9335 28 -92.9335 29 -92.6980 30 -92.6980 31 -92.6980 32 -92.6980 33 -74.1844 34 -74.1844 35 -74.1844 36 -74.1844 37 -74.2387 38 -74.2387 39 -74.2387 40 -74.2387 41 -74.1744 42 -74.1744 43 -74.1744 44 -74.1744 45 -74.2954 46 -74.2954 47 -74.2954 48 -74.2954 49 -74.3162 50 -74.3162 51 -74.3162 52 -74.3162 53 -74.1784 54 -74.1784 55 -74.1784 56 -74.1784 57 -74.2648 58 -74.2648 59 -74.2648 60 -74.2648 61 -73.8437 62 -73.8437 63 -73.8437 64 -73.8437 65 -74.6114 66 -74.6114 67 -74.1322 68 -74.1322 69 -74.5576 70 -74.5576 71 -74.5576 72 -74.5576 73 -74.7175 74 -74.7175 75 -74.7175 76 -74.7175 77 -74.7871 78 -74.7871 79 -74.7871 80 -74.7871 81 -74.6189 82 -74.6189 83 -74.6189 84 -74.6189 85 -74.5502 86 -74.5502 87 -38.0958 88 -38.0958 89 -38.4503 90 -38.4503 91 -37.3370 92 -37.3370 93 -38.2499 94 -38.2499 95 -37.6586 96 -37.6587 97 -37.6586 98 -37.6587 99 -38.0531 100 -38.0532 101 -38.0531 102 -38.0532 103 -38.2325 104 -38.2325 105 -38.2325 106 -38.2325 107 -38.2207 108 -38.2207 109 -38.2207 110 -38.2207 111 -38.4614 112 -38.4613 113 -38.4614 114 -38.4613 115 -38.2085 116 -38.2085 117 -38.2085 118 -38.2085 119 -38.1322 120 -38.1323 121 -38.1322 122 -38.1323 123 -37.9221 124 -37.9219 125 -37.9221 126 -37.9219 127 -38.0212 128 -38.0212 129 -38.1210 130 -38.1210 E-fermi : 0.3022 XC(G=0): -8.9358 alpha+bet : -8.3278 Fermi energy: 0.3021553241 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4953 2.00000 2 -27.4953 2.00000 3 -27.3682 2.00000 4 -27.3681 2.00000 5 -27.1403 2.00000 6 -27.1401 2.00000 7 -27.1329 2.00000 8 -27.1327 2.00000 9 -23.2002 2.00000 10 -23.1875 2.00000 11 -23.1349 2.00000 12 -23.1300 2.00000 13 -23.0131 2.00000 14 -23.0071 2.00000 15 -22.9415 2.00000 16 -22.9365 2.00000 17 -19.5851 2.00000 18 -19.5384 2.00000 19 -19.5351 2.00000 20 -19.5214 2.00000 21 -19.4806 2.00000 22 -19.4702 2.00000 23 -19.4564 2.00000 24 -19.4226 2.00000 25 -19.4079 2.00000 26 -19.3906 2.00000 27 -19.3405 2.00000 28 -19.3331 2.00000 29 -19.2995 2.00000 30 -19.2865 2.00000 31 -19.2757 2.00000 32 -19.2407 2.00000 33 -19.1552 2.00000 34 -19.1549 2.00000 35 -19.1348 2.00000 36 -19.1226 2.00000 37 -19.0118 2.00000 38 -18.9623 2.00000 39 -18.9500 2.00000 40 -18.9474 2.00000 41 -18.9163 2.00000 42 -18.9139 2.00000 43 -18.9121 2.00000 44 -18.8984 2.00000 45 -18.8806 2.00000 46 -18.8433 2.00000 47 -18.8403 2.00000 48 -18.8337 2.00000 49 -18.8002 2.00000 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2.61382 0.001597 0.025158 -0.005879 12.95256 0.00000 7.66044 -0.056467 0.000000 0.023788 5.72381 0.00000 1.54372 0.056467 0.000000 -0.023788 12.00321 0.00000 8.94191 -0.009350 0.000000 -0.044674 6.67315 0.00000 0.26225 0.009350 0.000000 0.044674 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5680151576 eV energy without entropy= -690.5680151576 energy(sigma->0) = -690.56801516 d Force = 0.1600368E-01[ 0.381E-02, 0.282E-01] d Energy = 0.1505927E-01 0.944E-03 d Force =-0.1519172E+01[-0.156E+01,-0.148E+01] d Ewald =-0.3338413E+01 0.182E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.2391224E-02 (-0.1810263E+00) number of electron 559.9999989 magnetization augmentation part 35.0613203 magnetization free energy = -0.677101252641E+03 energy without entropy= -0.677101252641E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.3786576E-02 (-0.4375265E-02) number of electron 559.9999988 magnetization augmentation part 35.0619272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9833 0.9833 free energy = -0.677105039216E+03 energy without entropy= -0.677105039216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.1974688E-03 (-0.8885274E-04) number of electron 559.9999988 magnetization augmentation part 35.0616991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4980 1.0693 1.9266 free energy = -0.677104841748E+03 energy without entropy= -0.677104841748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) : 0.2354631E-04 (-0.5377400E-04) number of electron 559.9999988 magnetization augmentation part 35.0615344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4561 2.3074 1.0305 1.0305 free energy = -0.677104818201E+03 energy without entropy= -0.677104818201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.6767368E-07 (-0.9348550E-05) number of electron 559.9999988 magnetization augmentation part 35.0615344 magnetization free energy = -0.677104818134E+03 energy without entropy= -0.677104818134E+03 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1.68613 7.07378 0.007149 0.034877 0.006989 10.78734 1.68613 2.13264 -0.007149 0.034877 -0.006989 20.04543 2.13192 5.29004 0.003170 0.047911 0.006985 18.11753 2.13192 3.89188 -0.003170 0.047911 -0.006985 8.37365 5.73320 3.90414 -0.003170 -0.047911 -0.006985 10.30155 5.73320 5.30229 0.003170 -0.047911 0.006985 19.84537 1.67752 6.79077 -0.032552 -0.032248 -0.017353 18.31759 1.67752 2.39115 0.032552 -0.032248 0.017353 8.57371 6.18760 2.40340 0.032552 0.032248 0.017353 10.10149 6.18760 6.80303 -0.032552 0.032248 -0.017353 3.64174 1.99378 2.93906 -0.010383 0.007339 0.019381 15.03346 1.99378 6.26737 0.010383 0.007339 -0.019381 24.77734 5.87134 6.25511 0.010383 -0.007339 -0.019381 13.38562 5.87134 2.92681 -0.010383 -0.007339 0.019381 22.20777 3.21224 2.60258 0.001686 -0.027490 -0.006614 15.95519 3.21224 6.57934 -0.001686 -0.027490 0.006614 6.21131 4.65288 6.59159 -0.001686 0.027490 0.006614 12.46389 4.65288 2.61484 0.001686 0.027490 -0.006614 12.95167 0.00000 7.66179 -0.022371 0.000000 0.021197 5.72353 0.00000 1.54463 0.022371 0.000000 -0.021197 12.00181 0.00000 8.94338 -0.002480 0.000000 -0.035476 6.67339 0.00000 0.26305 0.002480 0.000000 0.035476 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5749258329 eV energy without entropy= -690.5749258329 energy(sigma->0) = -690.57492583 d Force = 0.7008420E-02[ 0.537E-02, 0.865E-02] d Energy = 0.6910675E-02 0.977E-04 d Force = 0.2036410E+00[ 0.196E+00, 0.212E+00] d Ewald = 0.1001418E+00 0.103E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006911 1 .order -0.006932 -0.008593 -0.005271 (g-gl).g = 0.384E-01 g.g = 0.335E-01 gl.gl = 0.741E-01 g(Force) = 0.324E-01 g(Stress)= 0.113E-02 ortho = 0.606E-02 gamma = 0.51866 trial = 0.23436 opt step = 0.60623 (harmonic = 0.60623) maximal distance =0.01253182 next E = -690.579128 (d E = -0.01111) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.6434261E-02 (-0.4554425E+00) number of electron 559.9999987 magnetization augmentation part 35.0593699 magnetization free energy = -0.677098383941E+03 energy without entropy= -0.677098383941E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.9558442E-02 (-0.1103656E-01) number of electron 559.9999987 magnetization augmentation part 35.0603535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9866 0.9866 free energy = -0.677107942383E+03 energy without entropy= -0.677107942383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.4823751E-03 (-0.2217490E-03) number of electron 559.9999987 magnetization augmentation part 35.0597531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4994 1.0662 1.9325 free energy = -0.677107460008E+03 energy without entropy= -0.677107460008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) : 0.5587061E-04 (-0.1332130E-03) number of electron 559.9999987 magnetization augmentation part 35.0594345 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 2.3217 1.0304 1.0304 free energy = -0.677107404137E+03 energy without entropy= -0.677107404137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.9070136E-06 (-0.2369675E-04) number of electron 559.9999987 magnetization augmentation part 35.0594170 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3948 2.5276 1.1255 1.1255 0.8004 free energy = -0.677107403230E+03 energy without entropy= -0.677107403230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) :-0.1428329E-05 (-0.5785070E-05) number of electron 559.9999987 magnetization augmentation part 35.0594170 magnetization free energy = -0.677107404659E+03 energy without entropy= -0.677107404659E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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----------------------------------------------------------------------------------- 13.33042 0.00000 3.97906 -0.006291 -0.000000 -0.000854 5.34293 0.00000 5.23096 0.006291 -0.000000 0.000854 2.92849 0.00000 8.35402 0.032002 -0.000000 0.007868 15.74486 0.00000 0.85600 -0.032002 -0.000000 -0.007868 22.60785 4.94570 7.77373 -0.009856 -0.022609 0.023633 15.55016 4.94570 1.41413 0.009856 -0.022609 -0.023633 5.80783 2.91955 1.42521 0.009856 0.022609 -0.023633 12.86552 2.91955 7.78481 -0.009856 0.022609 0.023633 9.33667 0.00000 4.60501 0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.46551 3.93263 4.61055 0.000000 -0.000000 -0.000000 14.20784 3.93263 4.59947 0.000000 -0.000000 -0.000000 19.32251 3.98582 2.28106 -0.025637 -0.030597 0.042622 18.83550 3.98582 6.90681 0.025637 -0.030597 -0.042622 9.09317 3.87943 6.91789 0.025637 0.030597 -0.042622 9.58018 3.87943 2.29214 -0.025637 0.030597 0.042622 20.97910 5.23870 4.72417 -0.078926 0.004987 0.093877 17.17891 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0.002618 20.61134 4.09283 3.86177 -0.002608 0.049470 0.022287 17.54667 4.09283 5.32610 0.002608 0.049470 -0.022287 7.80434 3.77242 5.33718 0.002608 -0.049470 -0.022287 10.86901 3.77242 3.87285 -0.002608 -0.049470 0.022287 20.35748 5.09342 6.05256 0.036183 -0.011477 -0.105890 17.80053 5.09342 3.13531 -0.036183 -0.011477 0.105890 8.05820 2.77184 3.14639 -0.036183 0.011477 0.105890 10.61515 2.77184 6.06364 0.036183 0.011477 -0.105890 20.54881 6.51281 4.07588 0.040904 -0.121742 0.014160 17.60920 6.51281 5.11198 -0.040904 -0.121742 -0.014160 7.86687 1.35244 5.12306 -0.040904 0.121742 -0.014160 10.80648 1.35244 4.08696 0.040904 0.121742 0.014160 20.03940 1.43418 8.63236 -0.025776 -0.024874 0.008737 18.11861 1.43418 0.55551 0.025776 -0.024874 -0.008737 8.37628 6.43107 0.56659 0.025776 0.024874 -0.008737 10.29707 6.43107 8.64344 -0.025776 0.024874 0.008737 20.85299 2.84091 1.41227 -0.027144 0.021051 0.028787 17.30502 2.84091 7.77560 0.027144 0.021051 -0.028787 7.56269 5.02434 7.78668 0.027144 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0.046255 0.039438 18.10744 2.13671 3.89588 0.022304 0.046255 -0.039438 8.36510 5.72854 3.90696 0.022304 -0.046255 -0.039438 10.30824 5.72854 5.30306 -0.022304 -0.046255 0.039438 19.85071 1.67776 6.79182 -0.003991 -0.065594 0.023240 18.30730 1.67776 2.39604 0.003991 -0.065594 -0.023240 8.56497 6.18750 2.40712 0.003991 0.065594 -0.023240 10.10838 6.18750 6.80290 -0.003991 0.065594 0.023240 3.64038 1.99337 2.94244 -0.007988 -0.029660 0.015056 15.03297 1.99337 6.26758 0.007988 -0.029660 -0.015056 24.77530 5.87189 6.25650 0.007988 0.029660 -0.015056 13.38271 5.87189 2.93136 -0.007988 0.029660 0.015056 22.20590 3.21237 2.60538 0.001447 -0.031351 -0.008026 15.95211 3.21237 6.58249 -0.001447 -0.031351 0.008026 6.20978 4.65288 6.59357 -0.001447 0.031351 0.008026 12.46357 4.65288 2.61646 0.001447 0.031351 -0.008026 12.95027 0.00000 7.66394 0.032060 -0.000000 0.017099 5.72308 0.00000 1.54608 -0.032060 -0.000000 -0.017099 11.99959 0.00000 8.94570 0.008265 -0.000000 -0.020795 6.67376 0.00000 0.26432 -0.008265 -0.000000 0.020795 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5789702009 eV energy without entropy= -690.5789702009 energy(sigma->0) = -690.57897020 d Force = 0.4274382E-02[ 0.260E-04, 0.852E-02] d Energy = 0.4044368E-02 0.230E-03 d Force = 0.2896937E+00[ 0.269E+00, 0.310E+00] d Ewald = 0.1237540E+00 0.166E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1989596E-03 (-0.1683942E+00) number of electron 559.9999989 magnetization augmentation part 35.0573519 magnetization free energy = -0.677107602190E+03 energy without entropy= -0.677107602190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8192 total energy-change (2. order) :-0.3397360E-02 (-0.3878992E-02) number of electron 559.9999989 magnetization augmentation part 35.0599626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9070 0.9070 free energy = -0.677110999550E+03 energy without entropy= -0.677110999550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.1259186E-03 (-0.6555007E-04) number of electron 559.9999989 magnetization augmentation part 35.0602680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3755 1.0379 1.7132 free energy = -0.677110873631E+03 energy without entropy= -0.677110873631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1698638E-04 (-0.4597309E-04) number of electron 559.9999989 magnetization augmentation part 35.0600452 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 2.1134 0.9647 0.9647 free energy = -0.677110856645E+03 energy without entropy= -0.677110856645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.4307149E-05 (-0.7346586E-05) number of electron 559.9999989 magnetization augmentation part 35.0600452 magnetization free energy = -0.677110860952E+03 energy without entropy= -0.677110860952E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5848032146 eV energy without entropy= -690.5848032146 energy(sigma->0) = -690.58480321 d Force = 0.5707417E-02[ 0.509E-02, 0.632E-02] d Energy = 0.5833014E-02-0.126E-03 d Force =-0.8394500E-01[-0.859E-01,-0.820E-01] d Ewald = 0.6015981E+00-0.686E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005833 1 .order -0.005827 -0.006448 -0.005206 (g-gl).g = 0.452E-01 g.g = 0.418E-01 gl.gl = 0.335E-01 g(Force) = 0.399E-01 g(Stress)= 0.188E-02 ortho =-0.726E-03 gamma = 1.34810 trial = 0.15793 opt step = 0.63171 (harmonic = 0.81975) maximal distance =0.01780271 next E = -690.595705 (d E = -0.01673) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.2623395E-01 (-0.1513675E+01) number of electron 559.9999998 magnetization augmentation part 35.0544488 magnetization free energy = -0.677084622697E+03 energy without entropy= -0.677084622697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8064 total energy-change (2. order) :-0.3033119E-01 (-0.3469445E-01) number of electron 559.9999998 magnetization augmentation part 35.0631200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9016 0.9016 free energy = -0.677114953890E+03 energy without entropy= -0.677114953890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1132028E-02 (-0.5928266E-03) number of electron 559.9999998 magnetization augmentation part 35.0629472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3778 1.0374 1.7181 free energy = -0.677113821863E+03 energy without entropy= -0.677113821863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1759736E-03 (-0.4237338E-03) number of electron 559.9999998 magnetization augmentation part 35.0615399 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3452 2.1154 0.9601 0.9601 free energy = -0.677113645889E+03 energy without entropy= -0.677113645889E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.3142986E-04 (-0.6937930E-04) number of electron 559.9999998 magnetization augmentation part 35.0619393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3560 2.4387 1.0696 1.0696 0.8460 free energy = -0.677113677319E+03 energy without entropy= -0.677113677319E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1090141E-04 (-0.2147359E-04) number of electron 559.9999998 magnetization augmentation part 35.0618978 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3247 2.4633 1.0583 1.0583 1.0218 1.0218 free energy = -0.677113688221E+03 energy without entropy= -0.677113688221E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6560 total energy-change (2. order) : 0.5873400E-05 (-0.1726139E-05) number of electron 559.9999998 magnetization augmentation part 35.0618978 magnetization free energy = -0.677113682347E+03 energy without entropy= -0.677113682347E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7349 2 -34.7349 3 -34.6090 4 -34.6090 5 -34.3878 6 -34.3878 7 -34.3878 8 -34.3878 9 -38.2418 10 -38.5896 11 -38.3590 12 -38.3590 13 -38.4751 14 -38.4751 15 -38.4751 16 -38.4751 17 -94.6552 18 -94.6552 19 -94.6552 20 -94.6552 21 -94.4859 22 -94.4859 23 -94.4859 24 -94.4859 25 -93.4914 26 -93.4914 27 -92.9314 28 -92.9314 29 -92.6803 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1.99082 6.26722 -0.004386 -0.049344 -0.013687 24.77856 5.87198 6.25956 -0.004386 0.049344 -0.013687 13.37992 5.87198 2.94255 0.004386 0.049344 0.013687 22.20832 3.21059 2.61257 0.020357 -0.026800 0.005944 15.95016 3.21059 6.58955 -0.020357 -0.026800 -0.005944 6.20854 4.65221 6.59720 -0.020357 0.026800 -0.005944 12.46670 4.65221 2.62022 0.020357 0.026800 0.005944 12.95236 0.00000 7.66849 0.121848 -0.000000 0.018168 5.72287 0.00000 1.54893 -0.121848 -0.000000 -0.018168 11.99892 0.00000 8.94911 0.033330 -0.000000 0.092083 6.67632 0.00000 0.26831 -0.033330 -0.000000 -0.092083 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5945946795 eV energy without entropy= -690.5945946795 energy(sigma->0) = -690.59459468 d Force = 0.9531425E-02[ 0.378E-02, 0.153E-01] d Energy = 0.9791465E-02-0.260E-03 d Force =-0.2772588E+00[-0.295E+00,-0.259E+00] d Ewald = 0.1778833E+01-0.206E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.4966550E-02 (-0.1739132E+00) number of electron 560.0000001 magnetization augmentation part 35.0596556 magnetization free energy = -0.677108721670E+03 energy without entropy= -0.677108721670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8096 total energy-change (2. order) :-0.3500846E-02 (-0.4005412E-02) number of electron 560.0000001 magnetization augmentation part 35.0623571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9024 0.9024 free energy = -0.677112222516E+03 energy without entropy= -0.677112222516E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1367153E-03 (-0.6940928E-04) number of electron 560.0000001 magnetization augmentation part 35.0626596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3711 1.0387 1.7034 free energy = -0.677112085800E+03 energy without entropy= -0.677112085800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.2361990E-04 (-0.4967659E-04) number of electron 560.0000001 magnetization augmentation part 35.0624166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 2.1042 0.9556 0.9556 free energy = -0.677112062181E+03 energy without entropy= -0.677112062181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.4129899E-05 (-0.8109269E-05) number of electron 560.0000001 magnetization augmentation part 35.0624166 magnetization free energy = -0.677112066310E+03 energy without entropy= -0.677112066310E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7301 2 -34.7301 3 -34.6053 4 -34.6053 5 -34.3855 6 -34.3855 7 -34.3855 8 -34.3855 9 -38.2439 10 -38.5913 11 -38.3567 12 -38.3567 13 -38.4776 14 -38.4776 15 -38.4776 16 -38.4776 17 -94.6578 18 -94.6579 19 -94.6578 20 -94.6579 21 -94.4843 22 -94.4843 23 -94.4843 24 -94.4843 25 -93.4906 26 -93.4906 27 -92.9317 28 -92.9317 29 -92.6753 30 -92.6753 31 -92.6753 32 -92.6753 33 -74.1439 34 -74.1438 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-0.000000 0.005439 2.09884 0.00000 5.28025 0.021151 -0.000000 0.042062 16.57687 0.00000 3.93905 -0.021151 -0.000000 -0.042062 22.98643 6.07938 1.38787 0.028614 -0.005898 -0.011125 15.17217 6.07938 7.81786 -0.028614 -0.005898 0.011125 5.43073 1.78280 7.82464 -0.028614 0.005898 0.011125 13.24499 1.78280 1.39465 0.028614 0.005898 -0.011125 20.12242 3.85462 8.48265 -0.059298 0.070404 -0.055443 18.03617 3.85462 0.72309 0.059298 0.070404 0.055443 8.29473 4.00756 0.72987 0.059298 -0.070404 0.055443 10.38098 4.00756 8.48943 -0.059298 -0.070404 -0.055443 20.60320 4.08461 3.87437 0.048371 0.057928 0.052516 17.55540 4.08461 5.33137 -0.048371 0.057928 -0.052516 7.81396 3.77757 5.33815 -0.048371 -0.057928 -0.052516 10.86176 3.77757 3.88115 0.048371 -0.057928 0.052516 20.35746 5.08901 6.06030 0.089438 0.033874 -0.055879 17.80114 5.08901 3.14543 -0.089438 0.033874 0.055879 8.05969 2.77317 3.15221 -0.089438 -0.033874 0.055879 10.61602 2.77317 6.06708 0.089438 -0.033874 -0.055879 20.54311 6.50281 4.07574 0.033839 -0.085353 0.080700 17.61549 6.50281 5.13000 -0.033839 -0.085353 -0.080700 7.87405 1.35937 5.13678 -0.033839 0.085353 -0.080700 10.80167 1.35937 4.08252 0.033839 0.085353 0.080700 20.04636 1.43483 8.64966 -0.036851 -0.097075 -0.007144 18.11224 1.43483 0.55607 0.036851 -0.097075 0.007144 8.37080 6.42735 0.56286 0.036851 0.097075 0.007144 10.30492 6.42735 8.65644 -0.036851 0.097075 -0.007144 20.85351 2.83733 1.42875 -0.022379 0.024098 0.088055 17.30509 2.83733 7.77698 0.022379 0.024098 -0.088055 7.56365 5.02485 7.78376 0.022379 -0.024098 -0.088055 11.11207 5.02485 1.43553 -0.022379 -0.024098 0.088055 22.45941 5.31515 4.88269 -0.123871 0.019049 -0.010433 15.69919 5.31515 4.32304 0.123871 0.019049 0.010433 5.95775 2.54703 4.32982 0.123871 -0.019049 0.010433 12.71796 2.54703 4.88947 -0.123871 -0.019049 -0.010433 3.37154 2.62103 0.06293 0.024441 0.010841 0.045907 15.30417 2.62103 9.15636 -0.024441 0.010841 -0.045907 25.04561 5.24115 9.14958 -0.024441 -0.010841 -0.045907 13.11299 5.24115 0.05615 0.024441 -0.010841 0.045907 0.81940 0.00000 1.89386 0.100863 -0.000000 0.054134 17.85631 0.00000 7.32543 -0.100863 -0.000000 -0.054134 9.85640 0.00000 6.54135 0.127630 -0.000000 0.081988 8.81931 0.00000 2.67794 -0.127630 -0.000000 -0.081988 3.41961 2.70297 5.91071 -0.075925 -0.017028 -0.044705 15.25611 2.70297 3.30859 0.075925 -0.017028 0.044705 24.99755 5.15921 3.30181 0.075925 0.017028 0.044705 13.16105 5.15921 5.90392 -0.075925 0.017028 -0.044705 20.00579 5.73792 1.40730 -0.036265 -0.015975 0.043571 18.15281 5.73792 7.79843 0.036265 -0.015975 -0.043571 8.41136 2.12427 7.80521 0.036265 0.015975 -0.043571 10.26435 2.12427 1.41408 -0.036265 0.015975 0.043571 19.47173 2.19861 6.06438 -0.080319 0.054550 0.071517 18.68687 2.19861 3.14135 0.080319 0.054550 -0.071517 8.94543 5.66357 3.14814 0.080319 -0.054550 -0.071517 9.73029 5.66357 6.07116 -0.080319 -0.054550 0.071517 3.58691 2.97179 3.04850 -0.056186 0.052181 0.032835 15.08880 2.97179 6.17080 0.056186 0.052181 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1.99017 6.26712 -0.007487 -0.054097 -0.013375 24.77939 5.87201 6.26034 -0.007487 0.054097 -0.013375 13.37921 5.87201 2.94539 0.007487 0.054097 0.013375 22.20894 3.21014 2.61439 0.025138 -0.025623 0.009387 15.94966 3.21014 6.59134 -0.025138 -0.025623 -0.009387 6.20822 4.65204 6.59812 -0.025138 0.025623 -0.009387 12.46749 4.65204 2.62117 0.025138 0.025623 0.009387 12.95290 0.00000 7.66964 0.144698 -0.000000 0.018374 5.72282 0.00000 1.54965 -0.144698 -0.000000 -0.018374 11.99875 0.00000 8.94998 0.039549 -0.000000 0.120773 6.67697 0.00000 0.26932 -0.039549 -0.000000 -0.120773 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.5952850778 eV energy without entropy= -690.5952850778 energy(sigma->0) = -690.59528508 d Force = 0.6402751E-03[-0.538E-06, 0.128E-02] d Energy = 0.6903984E-03-0.501E-04 d Force =-0.1016262E+00[-0.104E+00,-0.995E-01] d Ewald = 0.5940432E+00-0.696E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.3954892E-02 (-0.4815168E+00) number of electron 560.0000000 magnetization augmentation part 35.0537427 magnetization free energy = -0.677108107289E+03 energy without entropy= -0.677108107289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.9693052E-02 (-0.1142519E-01) number of electron 560.0000000 magnetization augmentation part 35.0617429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8464 0.8464 free energy = -0.677117800341E+03 energy without entropy= -0.677117800341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.4104497E-03 (-0.2322862E-03) number of electron 560.0000000 magnetization augmentation part 35.0630128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4000 1.0671 1.7330 free energy = -0.677117389892E+03 energy without entropy= -0.677117389892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.2193813E-04 (-0.1712285E-03) number of electron 560.0000000 magnetization augmentation part 35.0622906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3829 2.2342 0.9573 0.9573 free energy = -0.677117367953E+03 energy without entropy= -0.677117367953E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8992 total energy-change (2. order) : 0.1423905E-06 (-0.2789961E-04) number of electron 560.0000000 magnetization augmentation part 35.0621475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 2.5726 0.8341 1.0581 1.0581 free energy = -0.677117367811E+03 energy without entropy= -0.677117367811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.6376031E-05 (-0.9158883E-05) number of electron 560.0000000 magnetization augmentation part 35.0621475 magnetization free energy = -0.677117374187E+03 energy without entropy= -0.677117374187E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7220 2 -34.7220 3 -34.6018 4 -34.6018 5 -34.3839 6 -34.3839 7 -34.3839 8 -34.3839 9 -38.2500 10 -38.5853 11 -38.3526 12 -38.3526 13 -38.4767 14 -38.4767 15 -38.4767 16 -38.4767 17 -94.6495 18 -94.6495 19 -94.6495 20 -94.6495 21 -94.4883 22 -94.4883 23 -94.4883 24 -94.4883 25 -93.4921 26 -93.4921 27 -92.9282 28 -92.9282 29 -92.6748 30 -92.6748 31 -92.6748 32 -92.6748 33 -74.1443 34 -74.1443 35 -74.1443 36 -74.1443 37 -74.2371 38 -74.2371 39 -74.2371 40 -74.2371 41 -74.1881 42 -74.1881 43 -74.1881 44 -74.1881 45 -74.2908 46 -74.2908 47 -74.2908 48 -74.2908 49 -74.2851 50 -74.2851 51 -74.2851 52 -74.2851 53 -74.1636 54 -74.1636 55 -74.1636 56 -74.1636 57 -74.2959 58 -74.2959 59 -74.2959 60 -74.2959 61 -73.8501 62 -73.8501 63 -73.8501 64 -73.8501 65 -74.6077 66 -74.6077 67 -74.1712 68 -74.1712 69 -74.5545 70 -74.5546 71 -74.5545 72 -74.5546 73 -74.6906 74 -74.6906 75 -74.6906 76 -74.6906 77 -74.7964 78 -74.7964 79 -74.7964 80 -74.7964 81 -74.6247 82 -74.6247 83 -74.6247 84 -74.6247 85 -74.5722 86 -74.5722 87 -38.0706 88 -38.0706 89 -38.4456 90 -38.4456 91 -37.3869 92 -37.3869 93 -38.2816 94 -38.2816 95 -37.6755 96 -37.6755 97 -37.6755 98 -37.6755 99 -38.0276 100 -38.0277 101 -38.0276 102 -38.0277 103 -38.2020 104 -38.2021 105 -38.2020 106 -38.2021 107 -38.1953 108 -38.1954 109 -38.1953 110 -38.1954 111 -38.4678 112 -38.4678 113 -38.4678 114 -38.4678 115 -38.2454 116 -38.2454 117 -38.2454 118 -38.2454 119 -38.1438 120 -38.1438 121 -38.1438 122 -38.1438 123 -37.9194 124 -37.9193 125 -37.9194 126 -37.9193 127 -38.0835 128 -38.0835 129 -38.1625 130 -38.1625 E-fermi : 0.3213 XC(G=0): -8.9392 alpha+bet : -8.3327 Fermi energy: 0.3213049982 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-0.009881 0.011012 -0.004200 12.95500 0.00000 7.67180 0.066208 0.000000 0.037656 5.72046 0.00000 1.55056 -0.066208 0.000000 -0.037656 11.99825 0.00000 8.95309 0.037607 0.000000 0.024772 6.67720 0.00000 0.26927 -0.037607 0.000000 -0.024772 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6053726506 eV energy without entropy= -690.6053726506 energy(sigma->0) = -690.60537265 d Force = 0.9833351E-02[ 0.573E-02, 0.139E-01] d Energy = 0.1008757E-01-0.254E-03 d Force =-0.8864510E+00[-0.914E+00,-0.859E+00] d Ewald = 0.1044147E+01-0.193E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010088 1 .order -0.010009 -0.014105 -0.005913 (g-gl).g = 0.402E-01 g.g = 0.499E-01 gl.gl = 0.418E-01 g(Force) = 0.495E-01 g(Stress)= 0.335E-03 ortho = 0.260E-03 gamma = 0.96082 trial = 0.28137 opt step = 0.46678 (harmonic = 0.48445) maximal distance =0.01339473 next E = -690.607343 (d E = -0.01206) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.4903686E-02 (-0.2094537E+00) number of electron 559.9999998 magnetization augmentation part 35.0561126 magnetization free energy = -0.677112464125E+03 energy without entropy= -0.677112464125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.4235140E-02 (-0.4978175E-02) number of electron 559.9999998 magnetization augmentation part 35.0612574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8468 0.8468 free energy = -0.677116699265E+03 energy without entropy= -0.677116699265E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1729425E-03 (-0.1016880E-03) number of electron 559.9999998 magnetization augmentation part 35.0622040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4003 1.0679 1.7328 free energy = -0.677116526323E+03 energy without entropy= -0.677116526323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.9908283E-05 (-0.7314755E-04) number of electron 559.9999998 magnetization augmentation part 35.0617987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3834 2.2406 0.9549 0.9549 free energy = -0.677116516415E+03 energy without entropy= -0.677116516415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) :-0.8996140E-06 (-0.1206114E-04) number of electron 559.9999998 magnetization augmentation part 35.0616891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3810 2.5765 0.8333 1.0571 1.0571 free energy = -0.677116517314E+03 energy without entropy= -0.677116517314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.2974695E-05 (-0.4038013E-05) number of electron 559.9999998 magnetization augmentation part 35.0616891 magnetization free energy = -0.677116520289E+03 energy without entropy= -0.677116520289E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7164 2 -34.7164 3 -34.5999 4 -34.5999 5 -34.3829 6 -34.3829 7 -34.3829 8 -34.3829 9 -38.2533 10 -38.5815 11 -38.3497 12 -38.3497 13 -38.4758 14 -38.4758 15 -38.4758 16 -38.4758 17 -94.6445 18 -94.6445 19 -94.6445 20 -94.6445 21 -94.4903 22 -94.4903 23 -94.4903 24 -94.4903 25 -93.4932 26 -93.4932 27 -92.9261 28 -92.9261 29 -92.6746 30 -92.6746 31 -92.6746 32 -92.6746 33 -74.1452 34 -74.1452 35 -74.1452 36 -74.1452 37 -74.2359 38 -74.2359 39 -74.2359 40 -74.2359 41 -74.1843 42 -74.1843 43 -74.1843 44 -74.1843 45 -74.2883 46 -74.2883 47 -74.2883 48 -74.2883 49 -74.2794 50 -74.2794 51 -74.2794 52 -74.2794 53 -74.1629 54 -74.1629 55 -74.1629 56 -74.1629 57 -74.2899 58 -74.2899 59 -74.2899 60 -74.2899 61 -73.8575 62 -73.8576 63 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----------------------------------------------------------------------------------------------- -.110E-09 -.196E-09 0.538E-10 0.410E-12 0.229E-13 0.441E-12 -.977E-14 -.133E-13 -.711E-14 0.132E-10 0.144E-10 -.612E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30925 0.00000 3.97149 0.018730 0.000000 0.012083 5.36604 0.00000 5.25288 -0.018730 0.000000 -0.012083 2.94079 0.00000 8.38033 0.039873 0.000000 -0.017487 15.73450 0.00000 0.84404 -0.039873 0.000000 0.017487 22.60632 4.95198 7.78425 -0.022168 -0.030941 0.032522 15.54929 4.95198 1.43083 0.022168 -0.030941 -0.032522 5.80913 2.90743 1.43548 0.022168 0.030941 -0.032522 12.86616 2.90743 7.78890 -0.022168 0.030941 0.032522 9.33764 0.00000 4.61219 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.46756 3.92971 4.61451 0.000000 0.000000 0.000000 14.20772 3.92971 4.60986 0.000000 0.000000 -0.000000 19.31151 3.97437 2.29888 -0.013848 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2.62379 -0.033162 0.001371 -0.013223 12.95638 0.00000 7.67322 0.015202 0.000000 0.049914 5.71891 0.00000 1.55115 -0.015202 0.000000 -0.049914 11.99793 0.00000 8.95514 0.036270 0.000000 -0.037369 6.67736 0.00000 0.26923 -0.036270 0.000000 0.037369 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6076270414 eV energy without entropy= -690.6076270414 energy(sigma->0) = -690.60762704 d Force = 0.2040039E-02[ 0.306E-03, 0.377E-02] d Energy = 0.2254391E-02-0.214E-03 d Force =-0.6142399E+00[-0.626E+00,-0.602E+00] d Ewald = 0.6581548E+00-0.127E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.7640964E-03 (-0.1150213E+00) number of electron 559.9999993 magnetization augmentation part 35.0545706 magnetization free energy = -0.677117281411E+03 energy without entropy= -0.677117281411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) :-0.2165720E-02 (-0.2708071E-02) number of electron 559.9999993 magnetization augmentation part 35.0605833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9831 0.9831 free energy = -0.677119447130E+03 energy without entropy= -0.677119447130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1387833E-03 (-0.6042730E-04) number of electron 559.9999993 magnetization augmentation part 35.0618461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4338 1.0640 1.8036 free energy = -0.677119308347E+03 energy without entropy= -0.677119308347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.2526327E-04 (-0.3308199E-04) number of electron 559.9999993 magnetization augmentation part 35.0610241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3832 2.2093 0.9701 0.9701 free energy = -0.677119283084E+03 energy without entropy= -0.677119283084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8896 total energy-change (2. order) :-0.3213616E-05 (-0.5369152E-05) number of electron 559.9999993 magnetization augmentation part 35.0610241 magnetization free energy = -0.677119286297E+03 energy without entropy= -0.677119286297E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7149 2 -34.7149 3 -34.5998 4 -34.5998 5 -34.3818 6 -34.3818 7 -34.3818 8 -34.3818 9 -38.2430 10 -38.5802 11 -38.3511 12 -38.3511 13 -38.4709 14 -38.4709 15 -38.4709 16 -38.4709 17 -94.6389 18 -94.6389 19 -94.6389 20 -94.6389 21 -94.4913 22 -94.4913 23 -94.4913 24 -94.4913 25 -93.4947 26 -93.4947 27 -92.9272 28 -92.9272 29 -92.6762 30 -92.6762 31 -92.6762 32 -92.6762 33 -74.1433 34 -74.1433 35 -74.1433 36 -74.1433 37 -74.2328 38 -74.2328 39 -74.2328 40 -74.2328 41 -74.1731 42 -74.1731 43 -74.1731 44 -74.1731 45 -74.2799 46 -74.2799 47 -74.2799 48 -74.2799 49 -74.2816 50 -74.2817 51 -74.2816 52 -74.2817 53 -74.1613 54 -74.1613 55 -74.1613 56 -74.1613 57 -74.2946 58 -74.2946 59 -74.2946 60 -74.2946 61 -73.8602 62 -73.8602 63 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8.36631 6.42659 0.56047 -0.035474 -0.001263 -0.023987 10.30886 6.42659 8.66649 0.035474 -0.001263 0.023987 20.85097 2.83531 1.44384 0.039165 0.019316 -0.019409 17.30301 2.83531 7.77663 -0.039165 0.019316 0.019409 7.56360 5.02340 7.77987 -0.039165 -0.019316 0.019409 11.11156 5.02340 1.44708 0.039165 -0.019316 -0.019409 22.45299 5.31466 4.88170 0.017968 -0.014616 0.009966 15.70100 5.31466 4.33876 -0.017968 -0.014616 -0.009966 5.96159 2.54405 4.34201 -0.017968 0.014616 -0.009966 12.71358 2.54405 4.88495 0.017968 0.014616 0.009966 3.37600 2.62402 0.06838 -0.039919 0.011052 0.041785 15.29917 2.62402 9.15858 0.039919 0.011052 -0.041785 25.03858 5.23469 9.15533 0.039919 -0.011052 -0.041785 13.11540 5.23469 0.06514 -0.039919 -0.011052 0.041785 0.81799 0.00000 1.89727 -0.076120 0.000000 -0.007007 17.85718 0.00000 7.32969 0.076120 0.000000 0.007007 9.86222 0.00000 6.54377 0.038832 0.000000 0.009903 8.81295 0.00000 2.68319 -0.038832 0.000000 -0.009903 3.41606 2.70716 5.91607 0.026731 0.020519 0.043296 15.25911 2.70716 3.31089 -0.026731 0.020519 -0.043296 24.99852 5.15155 3.30764 -0.026731 -0.020519 -0.043296 13.15547 5.15155 5.91282 0.026731 -0.020519 0.043296 19.99910 5.73096 1.41175 -0.025843 -0.027749 0.012219 18.15488 5.73096 7.80872 0.025843 -0.027749 -0.012219 8.41547 2.12775 7.81197 0.025843 0.027749 -0.012219 10.25969 2.12775 1.41499 -0.025843 0.027749 0.012219 19.48346 2.20034 6.07135 0.004017 0.006194 0.007369 18.67053 2.20034 3.14912 -0.004017 0.006194 -0.007369 8.93112 5.65837 3.15236 -0.004017 -0.006194 -0.007369 9.74405 5.65837 6.07460 0.004017 -0.006194 0.007369 3.58770 2.96988 3.05327 -0.023560 -0.021953 0.034649 15.08747 2.96988 6.17368 0.023560 -0.021953 -0.034649 24.82688 4.88883 6.17044 0.023560 0.021953 -0.034649 13.32711 4.88883 3.05003 -0.023560 0.021953 0.034649 12.00871 0.00000 7.97312 0.044387 0.000000 0.013805 6.66646 0.00000 1.25384 -0.044387 0.000000 -0.013805 1.79026 0.00000 2.05619 -0.026657 0.000000 0.001389 16.88490 0.00000 7.17076 0.026657 0.000000 -0.001389 0.40701 0.00000 2.77782 -0.008649 0.000000 0.067766 18.26816 0.00000 6.44913 0.008649 0.000000 -0.067766 10.74957 0.00000 6.99553 0.042381 0.000000 0.062352 7.92560 0.00000 2.23143 -0.042381 0.000000 -0.062352 9.23287 0.00000 7.28121 -0.055524 0.000000 -0.001508 9.44230 0.00000 1.94575 0.055524 0.000000 0.001508 4.03733 2.35718 6.62833 0.005232 0.015858 0.018125 14.63784 2.35718 2.59863 -0.005232 0.015858 -0.018125 24.37725 5.50153 2.59538 -0.005232 -0.015858 -0.018125 13.77673 5.50153 6.62509 0.005232 -0.015858 0.018125 2.91520 1.91953 5.58093 0.030798 -0.029867 0.029767 15.75997 1.91953 3.64603 -0.030798 -0.029867 -0.029767 25.49938 5.93918 3.64279 -0.030798 0.029867 -0.029767 12.65461 5.93918 5.57768 0.030798 0.029867 0.029767 20.64528 5.52372 0.70376 -0.048434 -0.026183 -0.013565 17.50871 5.52372 8.51670 0.048434 -0.026183 0.013565 7.76930 2.33499 8.51995 0.048434 0.026183 0.013565 10.90587 2.33499 0.70701 -0.048434 0.026183 -0.013565 20.53288 6.16200 2.11799 -0.008518 -0.032531 0.000855 17.62110 6.16200 7.10248 0.008518 -0.032531 -0.000855 7.88170 1.69671 7.10573 0.008518 0.032531 -0.000855 10.79347 1.69671 2.12123 -0.008518 0.032531 0.000855 20.08644 2.16246 5.30438 -0.020956 0.030288 0.028851 18.06755 2.16246 3.91608 0.020956 0.030288 -0.028851 8.32814 5.69625 3.91933 0.020956 -0.030288 -0.028851 10.34703 5.69625 5.30763 -0.020956 -0.030288 0.028851 19.88751 1.67140 6.79840 -0.012735 -0.017876 -0.041358 18.26648 1.67140 2.42206 0.012735 -0.017876 0.041358 8.52707 6.18731 2.42531 0.012735 0.017876 0.041358 10.14810 6.18731 6.80165 -0.012735 0.017876 -0.041358 3.63594 1.98648 2.96000 0.013390 -0.002950 0.018670 15.03923 1.98648 6.26695 -0.013390 -0.002950 -0.018670 24.77863 5.87223 6.26371 -0.013390 0.002950 -0.018670 13.37535 5.87223 2.95676 0.013390 0.002950 0.018670 22.20822 3.20728 2.62200 -0.008982 -0.009393 -0.000428 15.94577 3.20728 6.59846 0.008982 -0.009393 0.000428 6.20636 4.65143 6.60171 0.008982 0.009393 0.000428 12.46881 4.65143 2.62525 -0.008982 0.009393 -0.000428 12.95759 0.00000 7.67575 -0.010979 0.000000 0.047943 5.71758 0.00000 1.55121 0.010979 0.000000 -0.047943 11.99855 0.00000 8.95659 0.026704 0.000000 -0.040831 6.67662 0.00000 0.27037 -0.026704 0.000000 0.040831 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6131583643 eV energy without entropy= -690.6131583643 energy(sigma->0) = -690.61315836 d Force = 0.5346952E-02[ 0.422E-02, 0.647E-02] d Energy = 0.5531323E-02-0.184E-03 d Force =-0.9569062E-01[-0.101E+00,-0.905E-01] d Ewald = 0.1335655E+01-0.143E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005531 1 .order -0.005531 -0.006719 -0.004342 (g-gl).g = 0.183E-01 g.g = 0.202E-01 gl.gl = 0.499E-01 g(Force) = 0.197E-01 g(Stress)= 0.507E-03 ortho = 0.240E-02 gamma = 0.36721 trial = 0.31845 opt step = 0.90023 (harmonic = 0.90023) maximal distance =0.00847748 next E = -690.617124 (d E = -0.00950) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.7865388E-02 (-0.3833310E+00) number of electron 559.9999981 magnetization augmentation part 35.0481301 magnetization free energy = -0.677111417696E+03 energy without entropy= -0.677111417696E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) :-0.7222520E-02 (-0.9036169E-02) number of electron 559.9999981 magnetization augmentation part 35.0592037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9885 0.9885 free energy = -0.677118640216E+03 energy without entropy= -0.677118640216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.4685003E-03 (-0.1993994E-03) number of electron 559.9999981 magnetization augmentation part 35.0612040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4359 1.0600 1.8118 free energy = -0.677118171716E+03 energy without entropy= -0.677118171716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.8541108E-04 (-0.1115231E-03) number of electron 559.9999981 magnetization augmentation part 35.0596225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3827 2.2050 0.9716 0.9716 free energy = -0.677118086305E+03 energy without entropy= -0.677118086305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.6606191E-05 (-0.1803984E-04) number of electron 559.9999981 magnetization augmentation part 35.0591252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3526 2.4145 0.8421 1.0770 1.0770 free energy = -0.677118092911E+03 energy without entropy= -0.677118092911E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.2456691E-05 (-0.5624410E-05) number of electron 559.9999981 magnetization augmentation part 35.0591252 magnetization free energy = -0.677118095368E+03 energy without entropy= -0.677118095368E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7126 2 -34.7126 3 -34.6003 4 -34.6003 5 -34.3799 6 -34.3799 7 -34.3799 8 -34.3799 9 -38.2217 10 -38.5788 11 -38.3542 12 -38.3542 13 -38.4612 14 -38.4612 15 -38.4612 16 -38.4612 17 -94.6276 18 -94.6276 19 -94.6276 20 -94.6276 21 -94.4931 22 -94.4931 23 -94.4931 24 -94.4931 25 -93.4976 26 -93.4976 27 -92.9293 28 -92.9293 29 -92.6790 30 -92.6790 31 -92.6790 32 -92.6790 33 -74.1401 34 -74.1401 35 -74.1401 36 -74.1401 37 -74.2301 38 -74.2301 39 -74.2301 40 -74.2301 41 -74.1506 42 -74.1506 43 -74.1506 44 -74.1506 45 -74.2626 46 -74.2626 47 -74.2626 48 -74.2626 49 -74.2840 50 -74.2840 51 -74.2840 52 -74.2840 53 -74.1599 54 -74.1599 55 -74.1599 56 -74.1599 57 -74.3007 58 -74.3007 59 -74.3007 60 -74.3007 61 -73.8661 62 -73.8661 63 -73.8661 64 -73.8661 65 -74.6096 66 -74.6096 67 -74.1363 68 -74.1363 69 -74.5496 70 -74.5496 71 -74.5496 72 -74.5496 73 -74.6753 74 -74.6753 75 -74.6753 76 -74.6753 77 -74.8008 78 -74.8008 79 -74.8008 80 -74.8008 81 -74.6224 82 -74.6224 83 -74.6224 84 -74.6224 85 -74.5749 86 -74.5749 87 -38.0464 88 -38.0464 89 -38.4628 90 -38.4628 91 -37.3279 92 -37.3279 93 -38.2978 94 -38.2978 95 -37.6455 96 -37.6455 97 -37.6455 98 -37.6455 99 -38.0375 100 -38.0376 101 -38.0375 102 -38.0376 103 -38.1919 104 -38.1919 105 -38.1919 106 -38.1919 107 -38.1729 108 -38.1730 109 -38.1729 110 -38.1730 111 -38.4610 112 -38.4610 113 -38.4610 114 -38.4610 115 -38.2471 116 -38.2470 117 -38.2471 118 -38.2470 119 -38.1578 120 -38.1579 121 -38.1578 122 -38.1579 123 -37.8975 124 -37.8974 125 -37.8975 126 -37.8974 127 -38.0466 128 -38.0466 129 -38.1451 130 -38.1451 E-fermi : 0.3370 XC(G=0): -8.9424 alpha+bet : -8.3381 Fermi energy: 0.3369886260 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -18.7432 2.00000 53 -18.7199 2.00000 54 -18.6886 2.00000 55 -18.6885 2.00000 56 -18.6884 2.00000 57 -18.6841 2.00000 58 -18.6746 2.00000 59 -18.6547 2.00000 60 -18.6496 2.00000 61 -18.6210 2.00000 62 -18.5910 2.00000 63 -13.2149 2.00000 64 -13.2128 2.00000 65 -12.5529 2.00000 66 -12.5502 2.00000 67 -12.4816 2.00000 68 -12.4810 2.00000 69 -12.3489 2.00000 70 -12.3458 2.00000 71 -11.0030 2.00000 72 -11.0029 2.00000 73 -10.9818 2.00000 74 -10.9778 2.00000 75 -10.9365 2.00000 76 -10.9364 2.00000 77 -10.8957 2.00000 78 -10.8953 2.00000 79 -10.8564 2.00000 80 -10.8503 2.00000 81 -10.8501 2.00000 82 -10.8500 2.00000 83 -10.7350 2.00000 84 -10.7191 2.00000 85 -10.7049 2.00000 86 -10.6937 2.00000 87 -10.6632 2.00000 88 -10.6607 2.00000 89 -10.6475 2.00000 90 -10.6376 2.00000 91 -10.6372 2.00000 92 -10.6300 2.00000 93 -10.6203 2.00000 94 -10.6192 2.00000 95 -9.1292 2.00000 96 -8.9596 2.00000 97 -8.9484 2.00000 98 -8.8502 2.00000 99 -8.7575 2.00000 100 -8.5894 2.00000 101 -8.5721 2.00000 102 -8.4013 2.00000 103 -7.7350 2.00000 104 -7.6080 2.00000 105 -7.4464 2.00000 106 -7.4454 2.00000 107 -7.3346 2.00000 108 -7.3160 2.00000 109 -7.3149 2.00000 110 -7.2898 2.00000 111 -7.2259 2.00000 112 -7.2123 2.00000 113 -7.1713 2.00000 114 -7.1549 2.00000 115 -7.0991 2.00000 116 -7.0718 2.00000 117 -7.0653 2.00000 118 -7.0540 2.00000 119 -7.0435 2.00000 120 -7.0087 2.00000 121 -6.9634 2.00000 122 -6.9530 2.00000 123 -6.9382 2.00000 124 -6.7915 2.00000 125 -6.7881 2.00000 126 -6.7464 2.00000 127 -6.6957 2.00000 128 -6.5490 2.00000 129 -6.5166 2.00000 130 -6.4826 2.00000 131 -6.4432 2.00000 132 -6.4292 2.00000 133 -6.3744 2.00000 134 -6.2899 2.00000 135 -6.2762 2.00000 136 -6.1426 2.00000 137 -6.1160 2.00000 138 -6.0638 2.00000 139 -6.0134 2.00000 140 -5.9671 2.00000 141 -5.9498 2.00000 142 -5.9234 2.00000 143 -5.7969 2.00000 144 -5.7844 2.00000 145 -5.7515 2.00000 146 -5.7387 2.00000 147 -5.5383 2.00000 148 -5.4944 2.00000 149 -4.9702 2.00000 150 -4.9249 2.00000 151 -4.7940 2.00000 152 -4.7513 2.00000 153 -4.6082 2.00000 154 -4.5706 2.00000 155 -4.5405 2.00000 156 -4.4586 2.00000 157 -4.4254 2.00000 158 -4.2854 2.00000 159 -4.2419 2.00000 160 -4.2270 2.00000 161 -4.1867 2.00000 162 -4.1117 2.00000 163 -4.0996 2.00000 164 -4.0236 2.00000 165 -4.0214 2.00000 166 -3.9671 2.00000 167 -3.9368 2.00000 168 -3.9323 2.00000 169 -3.5447 2.00000 170 -3.5358 2.00000 171 -3.5033 2.00000 172 -3.4201 2.00000 173 -3.3898 2.00000 174 -3.3569 2.00000 175 -3.3159 2.00000 176 -3.2283 2.00000 177 -3.2110 2.00000 178 -3.1907 2.00000 179 -3.1342 2.00000 180 -3.0371 2.00000 181 -3.0259 2.00000 182 -3.0178 2.00000 183 -3.0176 2.00000 184 -2.9788 2.00000 185 -2.9118 2.00000 186 -2.9092 2.00000 187 -2.8850 2.00000 188 -2.8802 2.00000 189 -2.8724 2.00000 190 -2.8215 2.00000 191 -2.7494 2.00000 192 -2.7465 2.00000 193 -2.6967 2.00000 194 -2.6569 2.00000 195 -2.6492 2.00000 196 -2.6321 2.00000 197 -2.6093 2.00000 198 -2.5802 2.00000 199 -2.5603 2.00000 200 -2.5431 2.00000 201 -2.4879 2.00000 202 -2.3989 2.00000 203 -2.3850 2.00000 204 -2.3551 2.00000 205 -2.3038 2.00000 206 -2.2931 2.00000 207 -2.2615 2.00000 208 -2.2305 2.00000 209 -2.1705 2.00000 210 -2.1610 2.00000 211 -2.0655 2.00000 212 -1.9988 2.00000 213 -1.9647 2.00000 214 -1.9397 2.00000 215 -1.9112 2.00000 216 -1.8908 2.00000 217 -1.8345 2.00000 218 -1.8071 2.00000 219 -1.7895 2.00000 220 -1.7252 2.00000 221 -1.6764 2.00000 222 -1.6704 2.00000 223 -1.6021 2.00000 224 -1.5178 2.00000 225 -1.4472 2.00000 226 -1.4313 2.00000 227 -1.3902 2.00000 228 -1.3338 2.00000 229 -1.3316 2.00000 230 -1.3239 2.00000 231 -1.2766 2.00000 232 -1.2319 2.00000 233 -1.2245 2.00000 234 -1.2111 2.00000 235 -1.0394 2.00000 236 -1.0262 2.00000 237 -1.0173 2.00000 238 -0.9484 2.00000 239 -0.9216 2.00000 240 -0.8874 2.00000 241 -0.8706 2.00000 242 -0.8408 2.00000 243 -0.8370 2.00000 244 -0.8233 2.00000 245 -0.8182 2.00000 246 -0.8164 2.00000 247 -0.7718 2.00000 248 -0.7580 2.00000 249 -0.7551 2.00000 250 -0.7194 2.00000 251 -0.6965 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2.62792 0.034885 0.024153 0.023120 12.95981 0.00000 7.68036 -0.060189 0.000000 0.044582 5.71515 0.00000 1.55132 0.060189 0.000000 -0.044582 11.99967 0.00000 8.95924 0.009208 0.000000 -0.049042 6.67528 0.00000 0.27244 -0.009208 0.000000 0.049042 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6169670862 eV energy without entropy= -690.6169670862 energy(sigma->0) = -690.61696709 d Force = 0.3841657E-02[-0.340E-04, 0.772E-02] d Energy = 0.3808722E-02 0.329E-04 d Force =-0.2016318E+00[-0.219E+00,-0.184E+00] d Ewald = 0.2414799E+01-0.262E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.9332844E-03 (-0.4039849E-01) number of electron 559.9999976 magnetization augmentation part 35.0552888 magnetization free energy = -0.677119026195E+03 energy without entropy= -0.677119026195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.7450716E-03 (-0.9065356E-03) number of electron 559.9999976 magnetization augmentation part 35.0586132 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9111 0.9111 free energy = -0.677119771267E+03 energy without entropy= -0.677119771267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.3399799E-04 (-0.1815331E-04) number of electron 559.9999976 magnetization augmentation part 35.0591760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3455 1.0535 1.6374 free energy = -0.677119737269E+03 energy without entropy= -0.677119737269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.6573813E-05 (-0.1069967E-04) number of electron 559.9999976 magnetization augmentation part 35.0588060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3292 2.1161 0.9357 0.9357 free energy = -0.677119730695E+03 energy without entropy= -0.677119730695E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6560 total energy-change (2. order) :-0.2191824E-05 (-0.1665803E-05) number of electron 559.9999976 magnetization augmentation part 35.0588060 magnetization free energy = -0.677119732887E+03 energy without entropy= -0.677119732887E+03 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0.058943 -0.002009 0.077657 15.25941 2.70999 3.31316 -0.058943 -0.002009 -0.077657 24.99705 5.14704 3.31315 -0.058943 0.002009 -0.077657 13.15307 5.14704 5.91967 0.058943 0.002009 0.077657 19.99338 5.72636 1.41684 -0.002422 -0.003318 0.045817 18.15674 5.72636 7.81598 0.002422 -0.003318 -0.045817 8.41910 2.13067 7.81600 0.002422 0.003318 -0.045817 10.25574 2.13067 1.41686 -0.002422 0.003318 0.045817 19.48859 2.20160 6.07729 -0.001516 -0.011765 0.024140 18.66153 2.20160 3.15552 0.001516 -0.011765 -0.024140 8.92389 5.65542 3.15554 0.001516 0.011765 -0.024140 9.75095 5.65542 6.07731 -0.001516 0.011765 0.024140 3.58803 2.96735 3.05732 -0.064736 0.046783 0.013459 15.08681 2.96735 6.17554 0.064736 0.046783 -0.013459 24.82445 4.88968 6.17552 0.064736 -0.046783 -0.013459 13.32567 4.88968 3.05730 -0.064736 -0.046783 0.013459 12.00923 0.00000 7.97611 0.110287 -0.000000 0.022791 6.66560 0.00000 1.25674 -0.110287 -0.000000 -0.022791 1.78873 0.00000 2.05625 -0.152487 -0.000000 -0.022712 16.88610 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-0.027771 20.53114 6.15708 2.12114 -0.029345 -0.041293 -0.017931 17.61898 6.15708 7.11168 0.029345 -0.041293 0.017931 7.88134 1.69995 7.11170 0.029345 0.041293 0.017931 10.79350 1.69995 2.12116 -0.029345 0.041293 -0.017931 20.09171 2.16886 5.31065 -0.014344 0.031592 0.012276 18.05841 2.16886 3.92217 0.014344 0.031592 -0.012276 8.32077 5.68816 3.92218 0.014344 -0.031592 -0.012276 10.35407 5.68816 5.31067 -0.014344 -0.031592 0.012276 19.89324 1.66883 6.80110 -0.016529 -0.010373 -0.044875 18.25687 1.66883 2.43172 0.016529 -0.010373 0.044875 8.51923 6.18819 2.43174 0.016529 0.010373 0.044875 10.15560 6.18819 6.80112 -0.016529 0.010373 -0.044875 3.63564 1.98527 2.96482 0.016394 -0.057683 0.012132 15.03919 1.98527 6.26804 -0.016394 -0.057683 -0.012132 24.77683 5.87175 6.26802 -0.016394 0.057683 -0.012132 13.37328 5.87175 2.96480 0.016394 0.057683 0.012132 22.20565 3.20576 2.62865 0.033389 -0.024060 0.022844 15.94447 3.20576 6.60417 -0.033389 -0.024060 -0.022844 6.20683 4.65126 6.60419 -0.033389 0.024060 -0.022844 12.46801 4.65126 2.62866 0.033389 0.024060 0.022844 12.96021 0.00000 7.68178 -0.050551 -0.000000 0.037277 5.71463 0.00000 1.55108 0.050551 -0.000000 -0.037277 11.99999 0.00000 8.95965 0.005787 -0.000000 -0.038484 6.67485 0.00000 0.27321 -0.005787 -0.000000 0.038484 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6202317741 eV energy without entropy= -690.6202317741 energy(sigma->0) = -690.62023177 d Force = 0.3328024E-02[ 0.312E-02, 0.354E-02] d Energy = 0.3264688E-02 0.633E-04 d Force =-0.1674422E+00[-0.167E+00,-0.168E+00] d Ewald = 0.6525402E+00-0.820E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003265 1 .order -0.003255 -0.003465 -0.003046 (g-gl).g = 0.438E-01 g.g = 0.416E-01 gl.gl = 0.202E-01 g(Force) = 0.415E-01 g(Stress)= 0.183E-03 ortho =-0.526E-03 gamma = 2.16468 trial = 0.08555 opt step = 0.34221 (harmonic = 0.70704) maximal distance =0.00702128 next E = -690.631284 (d E = -0.01432) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.3867471E-02 (-0.3626102E+00) number of electron 559.9999962 magnetization augmentation part 35.0475290 magnetization free energy = -0.677115863224E+03 energy without entropy= -0.677115863224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.6616182E-02 (-0.8111941E-02) number of electron 559.9999962 magnetization augmentation part 35.0579634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8975 0.8975 free energy = -0.677122479406E+03 energy without entropy= -0.677122479406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.3256300E-03 (-0.1602007E-03) number of electron 559.9999962 magnetization augmentation part 35.0594474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3323 1.0572 1.6073 free energy = -0.677122153776E+03 energy without entropy= -0.677122153776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.8183926E-04 (-0.1006209E-03) number of electron 559.9999962 magnetization augmentation part 35.0582661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 2.0893 0.9315 0.9315 free energy = -0.677122071936E+03 energy without entropy= -0.677122071936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.1126845E-04 (-0.1669107E-04) number of electron 559.9999962 magnetization augmentation part 35.0578507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3204 2.3495 1.0468 1.0468 0.8386 free energy = -0.677122083205E+03 energy without entropy= -0.677122083205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8448 total energy-change (2. order) :-0.2831010E-05 (-0.5695921E-05) number of electron 559.9999962 magnetization augmentation part 35.0578507 magnetization free energy = -0.677122086036E+03 energy without entropy= -0.677122086036E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7031 2 -34.7031 3 -34.5929 4 -34.5929 5 -34.3715 6 -34.3715 7 -34.3715 8 -34.3715 9 -38.2138 10 -38.5813 11 -38.3364 12 -38.3364 13 -38.4610 14 -38.4610 15 -38.4610 16 -38.4610 17 -94.6256 18 -94.6256 19 -94.6256 20 -94.6256 21 -94.4904 22 -94.4903 23 -94.4904 24 -94.4903 25 -93.4890 26 -93.4890 27 -92.9341 28 -92.9341 29 -92.6739 30 -92.6739 31 -92.6739 32 -92.6739 33 -74.1539 34 -74.1539 35 -74.1539 36 -74.1539 37 -74.2338 38 -74.2339 39 -74.2338 40 -74.2339 41 -74.1528 42 -74.1528 43 -74.1528 44 -74.1528 45 -74.2693 46 -74.2693 47 -74.2693 48 -74.2693 49 -74.2853 50 -74.2853 51 -74.2853 52 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XC(G=0): -8.9443 alpha+bet : -8.3416 Fermi energy: 0.3431570930 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4461 2.00000 2 -27.4461 2.00000 3 -27.3440 2.00000 4 -27.3439 2.00000 5 -27.1216 2.00000 6 -27.1213 2.00000 7 -27.1148 2.00000 8 -27.1145 2.00000 9 -23.1960 2.00000 10 -23.1844 2.00000 11 -23.1286 2.00000 12 -23.1247 2.00000 13 -22.9800 2.00000 14 -22.9738 2.00000 15 -22.9116 2.00000 16 -22.9065 2.00000 17 -19.5918 2.00000 18 -19.5529 2.00000 19 -19.5191 2.00000 20 -19.5088 2.00000 21 -19.4755 2.00000 22 -19.4484 2.00000 23 -19.4288 2.00000 24 -19.4185 2.00000 25 -19.4085 2.00000 26 -19.3611 2.00000 27 -19.3379 2.00000 28 -19.3343 2.00000 29 -19.3172 2.00000 30 -19.3031 2.00000 31 -19.2630 2.00000 32 -19.2276 2.00000 33 -19.1446 2.00000 34 -19.1438 2.00000 35 -19.1279 2.00000 36 -19.1150 2.00000 37 -19.0044 2.00000 38 -18.9648 2.00000 39 -18.9413 2.00000 40 -18.9346 2.00000 41 -18.9185 2.00000 42 -18.9155 2.00000 43 -18.9125 2.00000 44 -18.8774 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.3166838E-01 (-0.1450875E+01) number of electron 559.9999934 magnetization augmentation part 35.0359098 magnetization free energy = -0.677090414830E+03 energy without entropy= -0.677090414830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.2640664E-01 (-0.3253415E-01) number of electron 559.9999934 magnetization augmentation part 35.0572224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8928 0.8928 free energy = -0.677116821469E+03 energy without entropy= -0.677116821469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9312 total energy-change (2. order) : 0.1295855E-02 (-0.6392324E-03) number of electron 559.9999934 magnetization augmentation part 35.0593801 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3358 1.0560 1.6156 free energy = -0.677115525613E+03 energy without entropy= -0.677115525613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.3457073E-03 (-0.4038602E-03) number of electron 559.9999934 magnetization augmentation part 35.0565770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3184 2.0981 0.9285 0.9285 free energy = -0.677115179906E+03 energy without entropy= -0.677115179906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.3922480E-04 (-0.6779212E-04) number of electron 559.9999934 magnetization augmentation part 35.0558320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3173 2.3434 1.0427 1.0427 0.8403 free energy = -0.677115219131E+03 energy without entropy= -0.677115219131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.5386268E-05 (-0.2281638E-04) number of electron 559.9999934 magnetization augmentation part 35.0561721 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3115 2.4347 1.0662 1.0662 0.9953 0.9953 free energy = -0.677115224517E+03 energy without entropy= -0.677115224517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.4433168E-05 (-0.1913033E-05) number of electron 559.9999934 magnetization augmentation part 35.0561721 magnetization free energy = -0.677115220084E+03 energy without entropy= -0.677115220084E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6882 2 -34.6882 3 -34.5797 4 -34.5797 5 -34.3574 6 -34.3574 7 -34.3574 8 -34.3574 9 -38.2069 10 -38.5847 11 -38.3083 12 -38.3083 13 -38.4626 14 -38.4626 15 -38.4626 16 -38.4626 17 -94.6232 18 -94.6232 19 -94.6232 20 -94.6232 21 -94.4866 22 -94.4865 23 -94.4866 24 -94.4865 25 -93.4745 26 -93.4745 27 -92.9398 28 -92.9398 29 -92.6656 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24.77260 5.87246 6.27426 -0.015761 0.051295 -0.003678 13.36939 5.87246 2.98118 0.015761 0.051295 0.003678 22.20149 3.20182 2.64139 0.025933 -0.025453 0.021565 15.94050 3.20182 6.61405 -0.025933 -0.025453 -0.021565 6.20639 4.65165 6.60804 -0.025933 0.025453 -0.021565 12.46738 4.65165 2.63537 0.025933 0.025453 0.021565 12.96384 0.00000 7.69453 0.036241 0.000000 -0.028672 5.70993 0.00000 1.54888 -0.036241 0.000000 0.028672 12.00286 0.00000 8.96335 -0.023913 0.000000 0.053476 6.67092 0.00000 0.28007 0.023913 0.000000 -0.053476 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6299832169 eV energy without entropy= -690.6299832169 energy(sigma->0) = -690.62998322 d Force = 0.3309207E-02[-0.433E-02, 0.109E-01] d Energy = 0.2567184E-02 0.742E-03 d Force =-0.9882793E+00[-0.981E+00,-0.995E+00] d Ewald = 0.3940354E+01-0.493E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1200551E-02 (-0.1695560E+00) number of electron 559.9999943 magnetization augmentation part 35.0641594 magnetization free energy = -0.677116425068E+03 energy without entropy= -0.677116425068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.3074154E-02 (-0.3761702E-02) number of electron 559.9999943 magnetization augmentation part 35.0572121 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8990 0.8990 free energy = -0.677119499222E+03 energy without entropy= -0.677119499222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1544093E-03 (-0.7582675E-04) number of electron 559.9999943 magnetization augmentation part 35.0556497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3183 1.0643 1.5722 free energy = -0.677119344812E+03 energy without entropy= -0.677119344812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.3931420E-04 (-0.4559627E-04) number of electron 559.9999943 magnetization augmentation part 35.0562446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3167 2.0804 0.9349 0.9349 free energy = -0.677119305498E+03 energy without entropy= -0.677119305498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.2152796E-05 (-0.7267079E-05) number of electron 559.9999943 magnetization augmentation part 35.0562446 magnetization free energy = -0.677119307651E+03 energy without entropy= -0.677119307651E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6914 2 -34.6914 3 -34.5828 4 -34.5828 5 -34.3600 6 -34.3600 7 -34.3600 8 -34.3600 9 -38.2104 10 -38.5856 11 -38.3157 12 -38.3157 13 -38.4638 14 -38.4638 15 -38.4638 16 -38.4638 17 -94.6238 18 -94.6238 19 -94.6238 20 -94.6238 21 -94.4881 22 -94.4881 23 -94.4881 24 -94.4881 25 -93.4783 26 -93.4783 27 -92.9374 28 -92.9374 29 -92.6673 30 -92.6673 31 -92.6673 32 -92.6673 33 -74.1679 34 -74.1679 35 -74.1679 36 -74.1679 37 -74.2387 38 -74.2388 39 -74.2387 40 -74.2388 41 -74.1557 42 -74.1557 43 -74.1557 44 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0.114E+02 -.527E-12 -.858E+02 -.265E+00 0.847E-21 0.808E+01 -.400E-03 -.410E-07 -.749E-03 ----------------------------------------------------------------------------------------------- -.744E-10 -.165E-09 -.386E-10 0.853E-13 0.147E-12 -.142E-13 0.462E-13 -.240E-13 0.142E-13 0.105E-10 0.106E-10 0.286E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29481 0.00000 3.97409 0.018521 -0.000000 0.025655 5.37921 0.00000 5.26691 -0.018521 -0.000000 -0.025655 2.95897 0.00000 8.39443 0.018955 -0.000000 -0.011196 15.71505 0.00000 0.84657 -0.018955 -0.000000 0.011196 22.59673 4.95010 7.80625 -0.002526 -0.023355 0.007512 15.54711 4.95010 1.44403 0.002526 -0.023355 -0.007512 5.81220 2.90418 1.43939 0.002526 0.023355 -0.007512 12.86181 2.90418 7.80161 -0.002526 0.023355 0.007512 9.33701 0.00000 4.62050 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.46955 3.92714 4.61818 -0.000000 -0.000000 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0.012554 -0.003003 0.010469 5.43141 1.78649 7.83274 0.012554 0.003003 0.010469 13.24261 1.78649 1.40827 -0.012554 0.003003 -0.010469 20.11440 3.85451 8.51475 0.005855 -0.054632 0.025533 18.02943 3.85451 0.73552 -0.005855 -0.054632 -0.025533 8.29452 3.99977 0.73089 -0.005855 0.054632 -0.025533 10.37949 3.99977 8.51012 0.005855 0.054632 0.025533 20.58720 4.06587 3.90150 -0.021306 0.055972 0.001033 17.55664 4.06587 5.34878 0.021306 0.055972 -0.001033 7.82173 3.78842 5.34414 0.021306 -0.055972 -0.001033 10.85229 3.78842 3.89686 -0.021306 -0.055972 0.001033 20.36357 5.08557 6.08166 -0.086501 -0.049687 0.089737 17.78027 5.08557 3.16862 0.086501 -0.049687 -0.089737 8.04536 2.76871 3.16398 0.086501 0.049687 -0.089737 10.62865 2.76871 6.07702 -0.086501 0.049687 0.089737 20.52290 6.48675 4.09346 -0.036080 0.008949 -0.049295 17.62094 6.48675 5.15682 0.036080 0.008949 0.049295 7.88603 1.36754 5.15218 0.036080 -0.008949 0.049295 10.78799 1.36754 4.08882 -0.036080 -0.008949 -0.049295 20.05365 1.42843 8.68819 0.002430 0.041564 -0.019810 18.09019 1.42843 0.56209 -0.002430 0.041564 0.019810 8.35527 6.42585 0.55745 -0.002430 -0.041564 0.019810 10.31874 6.42585 8.68355 0.002430 -0.041564 -0.019810 20.84867 2.83489 1.46799 -0.066285 0.037099 -0.022878 17.29517 2.83489 7.78229 0.066285 0.037099 0.022878 7.56026 5.01939 7.77766 0.066285 -0.037099 0.022878 11.11376 5.01939 1.46335 -0.066285 -0.037099 -0.022878 22.44266 5.31254 4.88814 0.087370 -0.024873 -0.037105 15.70118 5.31254 4.36213 -0.087370 -0.024873 0.037105 5.96626 2.54175 4.35750 -0.087370 0.024873 0.037105 12.70775 2.54175 4.88351 0.087370 0.024873 -0.037105 3.37638 2.62913 0.08143 -0.076741 0.023502 -0.041564 15.29764 2.62913 9.15957 0.076741 0.023502 0.041564 25.03255 5.22515 9.16421 0.076741 -0.023502 0.041564 13.11129 5.22515 0.08607 -0.076741 -0.023502 -0.041564 0.80631 0.00000 1.90069 0.048289 -0.000000 0.147780 17.86771 0.00000 7.34031 -0.048289 -0.000000 -0.147780 9.87242 0.00000 6.55036 0.022708 -0.000000 0.078828 8.80159 0.00000 2.69065 -0.022708 -0.000000 -0.078828 3.41545 2.71491 5.92712 0.006416 -0.070543 0.039565 15.25857 2.71491 3.31388 -0.006416 -0.070543 -0.039565 24.99348 5.13938 3.31852 -0.006416 0.070543 -0.039565 13.15036 5.13938 5.93176 0.006416 0.070543 0.039565 19.98408 5.71864 1.42489 0.010152 -0.003628 0.009761 18.15976 5.71864 7.82538 -0.010152 -0.003628 -0.009761 8.42485 2.13565 7.82075 -0.010152 0.003628 -0.009761 10.24917 2.13565 1.42026 0.010152 0.003628 0.009761 19.49726 2.20345 6.08615 -0.036351 -0.001008 0.002592 18.64657 2.20345 3.16413 0.036351 -0.001008 -0.002592 8.91166 5.65084 3.15949 0.036351 0.001008 -0.002592 9.76235 5.65084 6.08151 -0.036351 0.001008 0.002592 3.58695 2.96420 3.06402 -0.043215 0.032992 0.010669 15.08707 2.96420 6.17699 0.043215 0.032992 -0.010669 24.82198 4.89008 6.18162 0.043215 -0.032992 -0.010669 13.32186 4.89008 3.06865 -0.043215 -0.032992 0.010669 12.01232 0.00000 7.98049 0.069596 -0.000000 0.011929 6.66170 0.00000 1.26051 -0.069596 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8.53638 0.055276 0.030966 0.013575 10.88625 2.34565 0.70463 -0.055276 0.030966 -0.013575 20.52785 6.14794 2.12432 -0.010361 -0.023830 -0.002140 17.61599 6.14794 7.12596 0.010361 -0.023830 0.002140 7.88108 1.70634 7.12133 0.010361 0.023830 0.002140 10.79294 1.70634 2.11968 -0.010361 0.023830 -0.002140 20.10027 2.18030 5.31980 -0.000630 0.031908 -0.014981 18.04357 2.18030 3.93048 0.000630 0.031908 0.014981 8.30866 5.67399 3.92584 0.000630 -0.031908 0.014981 10.36536 5.67399 5.31516 -0.000630 -0.031908 -0.014981 19.90239 1.66438 6.80276 0.006430 -0.033740 -0.003136 18.24145 1.66438 2.44752 -0.006430 -0.033740 0.003136 8.50653 6.18991 2.44288 -0.006430 0.033740 0.003136 10.16748 6.18991 6.79812 0.006430 0.033740 -0.003136 3.63536 1.98198 2.97280 0.016075 -0.052761 0.005623 15.03865 1.98198 6.26820 -0.016075 -0.052761 -0.005623 24.77356 5.87230 6.27284 -0.016075 0.052761 -0.005623 13.37027 5.87230 2.97744 0.016075 0.052761 0.005623 22.20244 3.20272 2.63848 0.028052 -0.025003 0.021974 15.94140 3.20272 6.61180 -0.028052 -0.025003 -0.021974 6.20649 4.65156 6.60716 -0.028052 0.025003 -0.021974 12.46753 4.65156 2.63384 0.028052 0.025003 0.021974 12.96301 0.00000 7.69162 0.016204 -0.000000 -0.013615 5.71100 0.00000 1.54938 -0.016204 -0.000000 0.013615 12.00220 0.00000 8.96250 -0.016895 -0.000000 0.032338 6.67181 0.00000 0.27850 0.016895 -0.000000 -0.032338 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6308770564 eV energy without entropy= -690.6308770564 energy(sigma->0) = -690.63087706 d Force = 0.5709608E-03[-0.340E-03, 0.148E-02] d Energy = 0.8938395E-03-0.323E-03 d Force = 0.3370201E+00[ 0.338E+00, 0.336E+00] d Ewald =-0.1350710E+01 0.169E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.2100689E-02 (-0.9058114E-01) number of electron 559.9999937 magnetization augmentation part 35.0575193 magnetization free energy = -0.677121406187E+03 energy without entropy= -0.677121406187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.1836099E-02 (-0.2103778E-02) number of electron 559.9999937 magnetization augmentation part 35.0593732 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9509 0.9509 free energy = -0.677123242286E+03 energy without entropy= -0.677123242286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1186793E-03 (-0.4283497E-04) number of electron 559.9999937 magnetization augmentation part 35.0591625 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 1.0704 1.9260 free energy = -0.677123123606E+03 energy without entropy= -0.677123123606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) : 0.1464807E-04 (-0.2824958E-04) number of electron 559.9999937 magnetization augmentation part 35.0588796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4483 2.2903 1.0273 1.0273 free energy = -0.677123108958E+03 energy without entropy= -0.677123108958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1554654E-05 (-0.5115054E-05) number of electron 559.9999937 magnetization augmentation part 35.0588796 magnetization free energy = -0.677123110513E+03 energy without entropy= -0.677123110513E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6919 2 -34.6919 3 -34.5829 4 -34.5829 5 -34.3616 6 -34.3616 7 -34.3616 8 -34.3616 9 -38.2104 10 -38.5871 11 -38.3164 12 -38.3164 13 -38.4591 14 -38.4591 15 -38.4591 16 -38.4591 17 -94.6281 18 -94.6281 19 -94.6281 20 -94.6281 21 -94.4844 22 -94.4844 23 -94.4844 24 -94.4844 25 -93.4781 26 -93.4781 27 -92.9373 28 -92.9373 29 -92.6669 30 -92.6669 31 -92.6669 32 -92.6669 33 -74.1603 34 -74.1603 35 -74.1603 36 -74.1603 37 -74.2390 38 -74.2390 39 -74.2390 40 -74.2390 41 -74.1541 42 -74.1541 43 -74.1541 44 -74.1541 45 -74.2795 46 -74.2795 47 -74.2795 48 -74.2795 49 -74.2807 50 -74.2807 51 -74.2807 52 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XC(G=0): -8.9463 alpha+bet : -8.3453 Fermi energy: 0.3480892083 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4352 2.00000 2 -27.4352 2.00000 3 -27.3344 2.00000 4 -27.3343 2.00000 5 -27.1120 2.00000 6 -27.1117 2.00000 7 -27.1052 2.00000 8 -27.1049 2.00000 9 -23.1833 2.00000 10 -23.1716 2.00000 11 -23.1151 2.00000 12 -23.1111 2.00000 13 -22.9844 2.00000 14 -22.9783 2.00000 15 -22.9166 2.00000 16 -22.9114 2.00000 17 -19.6061 2.00000 18 -19.5680 2.00000 19 -19.5320 2.00000 20 -19.5148 2.00000 21 -19.4882 2.00000 22 -19.4579 2.00000 23 -19.4349 2.00000 24 -19.4078 2.00000 25 -19.4000 2.00000 26 -19.3687 2.00000 27 -19.3307 2.00000 28 -19.3250 2.00000 29 -19.3235 2.00000 30 -19.3163 2.00000 31 -19.2776 2.00000 32 -19.2424 2.00000 33 -19.1403 2.00000 34 -19.1391 2.00000 35 -19.1210 2.00000 36 -19.1087 2.00000 37 -19.0042 2.00000 38 -18.9513 2.00000 39 -18.9398 2.00000 40 -18.9251 2.00000 41 -18.9110 2.00000 42 -18.9102 2.00000 43 -18.9022 2.00000 44 -18.8757 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4.65192 2.63454 -0.004282 0.016357 0.008021 12.96358 0.00000 7.69328 0.043005 0.000000 -0.022031 5.71012 0.00000 1.54891 -0.043005 0.000000 0.022031 12.00222 0.00000 8.96330 -0.015253 0.000000 0.032981 6.67149 0.00000 0.27889 0.015253 0.000000 -0.032981 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6360445671 eV energy without entropy= -690.6360445671 energy(sigma->0) = -690.63604457 d Force = 0.5224046E-02[ 0.401E-02, 0.644E-02] d Energy = 0.5167511E-02 0.565E-04 d Force =-0.5650500E+00[-0.572E+00,-0.558E+00] d Ewald =-0.1921771E+00-0.373E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005168 1 .order -0.005190 -0.006405 -0.003975 (g-gl).g = 0.254E-01 g.g = 0.312E-01 gl.gl = 0.416E-01 g(Force) = 0.303E-01 g(Stress)= 0.899E-03 ortho = 0.216E-03 gamma = 0.61010 trial = 0.20442 opt step = 0.53890 (harmonic = 0.53890) maximal distance =0.00758918 next E = -690.639320 (d E = -0.00844) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.3637620E-02 (-0.2423488E+00) number of electron 559.9999929 magnetization augmentation part 35.0607929 magnetization free energy = -0.677119471338E+03 energy without entropy= -0.677119471338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.4995247E-02 (-0.5688844E-02) number of electron 559.9999929 magnetization augmentation part 35.0637421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9578 0.9578 free energy = -0.677124466585E+03 energy without entropy= -0.677124466585E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.2894263E-03 (-0.1142817E-03) number of electron 559.9999929 magnetization augmentation part 35.0631237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5014 1.0659 1.9369 free energy = -0.677124177159E+03 energy without entropy= -0.677124177159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) : 0.2027320E-04 (-0.7360776E-04) number of electron 559.9999929 magnetization augmentation part 35.0625609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4615 2.3126 1.0359 1.0359 free energy = -0.677124156885E+03 energy without entropy= -0.677124156885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.4129230E-05 (-0.1344127E-04) number of electron 559.9999929 magnetization augmentation part 35.0626903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3939 2.5771 1.1078 1.1078 0.7828 free energy = -0.677124161015E+03 energy without entropy= -0.677124161015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7936 total energy-change (2. order) :-0.1877255E-05 (-0.2384085E-05) number of electron 559.9999929 magnetization augmentation part 35.0626903 magnetization free energy = -0.677124162892E+03 energy without entropy= -0.677124162892E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6920 2 -34.6920 3 -34.5821 4 -34.5821 5 -34.3632 6 -34.3632 7 -34.3632 8 -34.3632 9 -38.2117 10 -38.5905 11 -38.3167 12 -38.3167 13 -38.4519 14 -38.4519 15 -38.4519 16 -38.4519 17 -94.6339 18 -94.6339 19 -94.6339 20 -94.6339 21 -94.4786 22 -94.4786 23 -94.4786 24 -94.4786 25 -93.4773 26 -93.4773 27 -92.9360 28 -92.9360 29 -92.6657 30 -92.6657 31 -92.6657 32 -92.6657 33 -74.1485 34 -74.1485 35 -74.1485 36 -74.1485 37 -74.2415 38 -74.2415 39 -74.2415 40 -74.2415 41 -74.1512 42 -74.1512 43 -74.1512 44 -74.1512 45 -74.2828 46 -74.2828 47 -74.2828 48 -74.2828 49 -74.2694 50 -74.2694 51 -74.2694 52 -74.2694 53 -74.1414 54 -74.1414 55 -74.1414 56 -74.1414 57 -74.2702 58 -74.2702 59 -74.2702 60 -74.2702 61 -73.8497 62 -73.8497 63 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-.135E-09 -.564E-10 0.252E-12 0.171E-12 0.156E-12 -.346E-13 0.000E+00 -.195E-13 0.116E-10 -.536E-11 0.136E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29124 0.00000 3.97383 0.019808 0.000000 0.023987 5.38196 0.00000 5.27028 -0.019808 0.000000 -0.023987 2.96374 0.00000 8.39921 0.008078 0.000000 -0.010090 15.70946 0.00000 0.84491 -0.008078 0.000000 0.010090 22.59375 4.94892 7.81030 0.002621 -0.018347 -0.000158 15.54749 4.94892 1.44496 -0.002621 -0.018347 0.000158 5.81347 2.90408 1.43939 -0.002621 0.018347 0.000158 12.85973 2.90408 7.80473 0.002621 0.018347 -0.000158 9.33660 0.00000 4.62206 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.46959 3.92650 4.61927 0.000000 0.000000 -0.000000 14.20361 3.92650 4.62485 0.000000 0.000000 -0.000000 19.29144 3.96288 2.31958 0.007157 0.018547 -0.016131 18.84980 3.96288 6.93569 -0.007157 0.018547 0.016131 9.11578 3.89012 6.93011 -0.007157 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-0.086715 0.000000 0.035585 12.00225 0.00000 8.96459 -0.012431 0.000000 0.033649 6.67095 0.00000 0.27952 0.012431 0.000000 -0.033649 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6392836165 eV energy without entropy= -690.6392836165 energy(sigma->0) = -690.63928362 d Force = 0.3286363E-02[ 0.814E-05, 0.656E-02] d Energy = 0.3239049E-02 0.473E-04 d Force =-0.9536831E+00[-0.972E+00,-0.936E+00] d Ewald =-0.3434744E+00-0.610E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.5542329E-02 (-0.1557674E+00) number of electron 559.9999925 magnetization augmentation part 35.0685610 magnetization free energy = -0.677129703343E+03 energy without entropy= -0.677129703343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) :-0.2750710E-02 (-0.3458261E-02) number of electron 559.9999925 magnetization augmentation part 35.0620086 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9896 0.9896 free energy = -0.677132454053E+03 energy without entropy= -0.677132454053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.1921689E-03 (-0.8133422E-04) number of electron 559.9999925 magnetization augmentation part 35.0601705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3731 1.0446 1.7015 free energy = -0.677132261884E+03 energy without entropy= -0.677132261884E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.3178498E-04 (-0.4250133E-04) number of electron 559.9999925 magnetization augmentation part 35.0608407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 2.1615 0.9748 0.9748 free energy = -0.677132230099E+03 energy without entropy= -0.677132230099E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.2572320E-05 (-0.6472224E-05) number of electron 559.9999925 magnetization augmentation part 35.0608407 magnetization free energy = -0.677132232671E+03 energy without entropy= -0.677132232671E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6926 2 -34.6926 3 -34.5806 4 -34.5806 5 -34.3632 6 -34.3632 7 -34.3632 8 -34.3632 9 -38.2129 10 -38.6013 11 -38.3172 12 -38.3172 13 -38.4556 14 -38.4556 15 -38.4556 16 -38.4556 17 -94.6368 18 -94.6368 19 -94.6368 20 -94.6368 21 -94.4801 22 -94.4801 23 -94.4801 24 -94.4801 25 -93.4780 26 -93.4780 27 -92.9363 28 -92.9363 29 -92.6649 30 -92.6649 31 -92.6649 32 -92.6649 33 -74.1513 34 -74.1513 35 -74.1513 36 -74.1513 37 -74.2389 38 -74.2389 39 -74.2389 40 -74.2389 41 -74.1597 42 -74.1597 43 -74.1597 44 -74.1597 45 -74.2796 46 -74.2796 47 -74.2796 48 -74.2796 49 -74.2744 50 -74.2744 51 -74.2744 52 -74.2744 53 -74.1510 54 -74.1510 55 -74.1510 56 -74.1510 57 -74.2756 58 -74.2756 59 -74.2756 60 -74.2756 61 -73.8401 62 -73.8401 63 -73.8401 64 -73.8401 65 -74.6384 66 -74.6384 67 -74.1218 68 -74.1218 69 -74.5269 70 -74.5270 71 -74.5269 72 -74.5270 73 -74.6883 74 -74.6883 75 -74.6883 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2.19128 3.93410 0.028848 0.031199 -0.009790 8.30085 5.66102 3.92829 0.028848 -0.031199 -0.009790 10.37596 5.66102 5.31746 -0.028848 -0.031199 0.009790 19.91459 1.65926 6.80093 -0.005640 -0.004295 -0.018392 18.23378 1.65926 2.45645 0.005640 -0.004295 0.018392 8.49799 6.19305 2.45064 0.005640 0.004295 0.018392 10.17881 6.19305 6.79511 -0.005640 0.004295 -0.018392 3.63622 1.97789 2.97966 0.009367 0.015382 0.005950 15.04059 1.97789 6.26609 -0.009367 0.015382 -0.005950 24.77637 5.87442 6.27191 -0.009367 -0.015382 -0.005950 13.37200 5.87442 2.98547 0.009367 -0.015382 0.005950 22.20649 3.19937 2.64206 -0.020113 -0.013455 0.006524 15.94188 3.19937 6.61532 0.020113 -0.013455 -0.006524 6.20610 4.65293 6.60951 0.020113 0.013455 -0.006524 12.47071 4.65293 2.63625 -0.020113 0.013455 0.006524 12.96910 0.00000 7.69777 0.061065 0.000000 -0.024944 5.70771 0.00000 1.54799 -0.061065 0.000000 0.024944 12.00461 0.00000 8.96632 -0.006525 0.000000 0.036461 6.67220 0.00000 0.27944 0.006525 0.000000 -0.036461 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6455827411 eV energy without entropy= -690.6455827411 energy(sigma->0) = -690.64558274 d Force = 0.5907011E-02[ 0.463E-02, 0.718E-02] d Energy = 0.6299125E-02-0.392E-03 d Force =-0.1500289E+01[-0.150E+01,-0.150E+01] d Ewald =-0.2755617E+01 0.126E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006299 1 .order -0.006272 -0.007664 -0.004881 (g-gl).g = 0.290E-01 g.g = 0.285E-01 gl.gl = 0.312E-01 g(Force) = 0.264E-01 g(Stress)= 0.201E-02 ortho =-0.229E-03 gamma = 0.92823 trial = 0.27132 opt step = 0.74725 (harmonic = 0.74725) maximal distance =0.01091790 next E = -690.649837 (d E = -0.01055) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.3656013E-03 (-0.4785914E+00) number of electron 559.9999923 magnetization augmentation part 35.0717714 magnetization free energy = -0.677131864497E+03 energy without entropy= -0.677131864497E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.8471300E-02 (-0.1060468E-01) number of electron 559.9999923 magnetization augmentation part 35.0605382 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9928 0.9928 free energy = -0.677140335797E+03 energy without entropy= -0.677140335797E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.5947031E-03 (-0.2472711E-03) number of electron 559.9999923 magnetization augmentation part 35.0571446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 1.0387 1.7211 free energy = -0.677139741094E+03 energy without entropy= -0.677139741094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.9238697E-04 (-0.1323665E-03) number of electron 559.9999923 magnetization augmentation part 35.0582666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3729 2.1680 0.9753 0.9753 free energy = -0.677139648707E+03 energy without entropy= -0.677139648707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) :-0.9803494E-05 (-0.2037769E-04) number of electron 559.9999923 magnetization augmentation part 35.0592766 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3595 2.3793 1.1154 1.1154 0.8278 free energy = -0.677139658511E+03 energy without entropy= -0.677139658511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) :-0.5322581E-06 (-0.5771755E-05) number of electron 559.9999923 magnetization augmentation part 35.0592766 magnetization free energy = -0.677139659043E+03 energy without entropy= -0.677139659043E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6931 2 -34.6931 3 -34.5778 4 -34.5778 5 -34.3627 6 -34.3627 7 -34.3627 8 -34.3627 9 -38.2148 10 -38.6224 11 -38.3169 12 -38.3169 13 -38.4628 14 -38.4628 15 -38.4628 16 -38.4628 17 -94.6430 18 -94.6430 19 -94.6430 20 -94.6430 21 -94.4835 22 -94.4835 23 -94.4835 24 -94.4835 25 -93.4796 26 -93.4796 27 -92.9369 28 -92.9369 29 -92.6634 30 -92.6634 31 -92.6634 32 -92.6634 33 -74.1545 34 -74.1545 35 -74.1545 36 -74.1545 37 -74.2350 38 -74.2350 39 -74.2350 40 -74.2350 41 -74.1761 42 -74.1761 43 -74.1761 44 -74.1761 45 -74.2730 46 -74.2730 47 -74.2730 48 -74.2730 49 -74.2806 50 -74.2806 51 -74.2806 52 -74.2806 53 -74.1707 54 -74.1707 55 -74.1707 56 -74.1707 57 -74.2868 58 -74.2868 59 -74.2868 60 -74.2868 61 -73.8253 62 -73.8253 63 -73.8253 64 -73.8253 65 -74.6524 66 -74.6524 67 -74.1260 68 -74.1260 69 -74.5230 70 -74.5230 71 -74.5230 72 -74.5230 73 -74.6947 74 -74.6947 75 -74.6947 76 -74.6947 77 -74.8347 78 -74.8347 79 -74.8347 80 -74.8347 81 -74.5943 82 -74.5943 83 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0.003 0.000 0.001 -0.006 0.000 -0.003 -0.014 0.000 0.002 0.016 0.000 0.000 -0.001 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3156085 Edisp (eV): -13.51014 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1222.47664 1222.47664 1222.47664 Ewald -5983.98269 -8609.90598 -7408.45235 0.00000 0.00000 404.42687 Hartree 5407.44770 3661.79950 4246.01856 -0.00007 0.00006 246.27448 E(xc) -2513.03029 -2516.90106 -2513.58965 0.00023 0.00003 1.41862 Local -7803.71180 -3621.20480 -5190.18836 0.00206 -0.00005 -615.33057 n-local -694.64030 -702.99481 -693.86497 0.01403 -0.00594 -1.85276 augment 157.42306 169.60512 154.58173 -0.00029 0.00004 -1.42789 Kinetic 10220.77373 10412.81451 10197.10322 0.04991 -0.00356 -34.40455 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.39670 -14.73841 -13.74460 -0.00000 0.00000 0.21802 ------------------------------------------------------------------------------------- Total -0.64065 0.95071 0.34020 0.00000 0.00000 -0.67779 in kB -0.72668 1.07838 0.38589 0.00000 0.00000 -0.76881 external pressure = 0.25 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1412.49 direct lattice vectors reciprocal lattice vectors 19.477747024 0.000000000 0.012459651 0.051337815 -0.063685411 0.004416770 9.738873512 7.851091631 0.006229825 0.000000000 0.127370823 0.000000000 -0.794619664 0.000000000 9.236169857 -0.000069255 0.000000000 0.108264030 length of vectors 19.477751010 12.509409894 9.270288779 0.081920148 0.127370823 0.108264052 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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6.67439 0.00000 0.27929 -0.004051 -0.000000 -0.041738 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6497946249 eV energy without entropy= -690.6497946249 energy(sigma->0) = -690.64979462 d Force = 0.4096182E-02[ 0.673E-04, 0.813E-02] d Energy = 0.4211884E-02-0.116E-03 d Force =-0.2635133E+01[-0.264E+01,-0.263E+01] d Ewald =-0.4835885E+01 0.220E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.6461181E-02 (-0.1683376E+00) number of electron 559.9999923 magnetization augmentation part 35.0669111 magnetization free energy = -0.677146119692E+03 energy without entropy= -0.677146119692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) :-0.2919337E-02 (-0.3757055E-02) number of electron 559.9999923 magnetization augmentation part 35.0578558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9431 0.9431 free energy = -0.677149039029E+03 energy without entropy= -0.677149039029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.2136976E-03 (-0.9191148E-04) number of electron 559.9999923 magnetization augmentation part 35.0564472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4288 1.0578 1.7998 free energy = -0.677148825331E+03 energy without entropy= -0.677148825331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.3083978E-04 (-0.4998844E-04) number of electron 559.9999923 magnetization augmentation part 35.0580240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 2.2312 0.9547 0.9547 free energy = -0.677148794492E+03 energy without entropy= -0.677148794492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.3389876E-05 (-0.8264523E-05) number of electron 559.9999923 magnetization augmentation part 35.0580240 magnetization free energy = -0.677148797881E+03 energy without entropy= -0.677148797881E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test 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5.21855 4.50855 0.016832 0.012702 0.047500 7.44859 2.63247 4.50263 0.016832 -0.012702 0.047500 11.23666 2.63247 4.74686 -0.016832 -0.012702 -0.047500 16.77128 2.69040 9.16128 -0.040922 -0.002894 0.024256 21.39423 2.69040 0.10004 0.040922 -0.002894 -0.024256 11.65410 5.16062 0.09413 0.040922 0.002894 -0.024256 7.03114 5.16062 9.15536 -0.040922 0.002894 0.024256 3.91684 0.00000 2.36159 -0.025485 -0.000000 -0.002928 14.76840 0.00000 6.88789 0.025485 -0.000000 0.002928 2.15438 0.00000 5.32938 -0.012831 -0.000000 0.022837 16.53087 0.00000 3.92011 0.012831 -0.000000 -0.022837 22.99142 6.06153 1.41376 -0.046631 0.000191 -0.008778 15.17409 6.06153 7.84756 0.046631 0.000191 0.008778 5.43395 1.78949 7.84164 0.046631 -0.000191 0.008778 13.25129 1.78949 1.40785 -0.046631 -0.000191 -0.008778 20.12479 3.84950 8.53076 -0.017609 0.043464 -0.026746 18.04072 3.84950 0.73055 0.017609 0.043464 0.026746 8.30059 4.00152 0.72464 0.017609 -0.043464 0.026746 10.38466 4.00152 8.52485 -0.017609 -0.043464 -0.026746 20.59440 4.06294 3.90887 -0.013531 0.014575 0.023679 17.57110 4.06294 5.35245 0.013531 0.014575 -0.023679 7.83097 3.78808 5.34653 0.013531 -0.014575 -0.023679 10.85427 3.78808 3.90296 -0.013531 -0.014575 0.023679 20.37910 5.08039 6.09194 0.060359 0.005318 -0.038779 17.78640 5.08039 3.16938 -0.060359 0.005318 0.038779 8.04627 2.77063 3.16347 -0.060359 -0.005318 0.038779 10.63897 2.77063 6.08602 0.060359 -0.005318 -0.038779 20.52570 6.47863 4.09332 0.055964 -0.026827 0.055759 17.63981 6.47863 5.16799 -0.055964 -0.026827 -0.055759 7.89968 1.37239 5.16208 -0.055964 0.026827 -0.055759 10.78557 1.37239 4.08741 0.055964 0.026827 0.055759 20.07310 1.42895 8.70419 -0.025056 -0.041470 0.023211 18.09241 1.42895 0.55713 0.025056 -0.041470 -0.023211 8.35227 6.42207 0.55121 0.025056 0.041470 -0.023211 10.33297 6.42207 8.69827 -0.025056 0.041470 0.023211 20.85782 2.83888 1.47732 -0.012037 -0.020857 0.011055 17.30769 2.83888 7.78399 0.012037 -0.020857 -0.011055 7.56755 5.01214 7.77808 0.012037 0.020857 -0.011055 11.11769 5.01214 1.47141 -0.012037 0.020857 0.011055 22.45970 5.30880 4.87972 -0.078801 0.021142 0.032437 15.70581 5.30880 4.38159 0.078801 0.021142 -0.032437 5.96568 2.54222 4.37568 0.078801 -0.021142 -0.032437 12.71957 2.54222 4.87381 -0.078801 -0.021142 0.032437 3.37928 2.63670 0.08751 -0.028062 -0.007273 0.016498 15.30596 2.63670 9.16198 0.028062 -0.007273 -0.016498 25.04609 5.21432 9.16790 0.028062 0.007273 -0.016498 13.11942 5.21432 0.09342 -0.028062 0.007273 0.016498 0.79163 0.00000 1.91285 -0.017729 -0.000000 -0.014999 17.89361 0.00000 7.33664 0.017729 -0.000000 0.014999 9.88844 0.00000 6.55664 0.017076 -0.000000 -0.048529 8.79681 0.00000 2.69284 -0.017076 -0.000000 0.048529 3.41625 2.71896 5.94409 0.035233 0.031534 0.005143 15.26900 2.71896 3.30540 -0.035233 0.031534 -0.005143 25.00913 5.13206 3.31131 -0.035233 -0.031534 -0.005143 13.15638 5.13206 5.95000 0.035233 -0.031534 0.005143 19.98820 5.70679 1.42596 -0.012405 0.022790 0.015053 18.17731 5.70679 7.83536 0.012405 0.022790 -0.015053 8.43717 2.14422 7.82945 0.012405 -0.022790 -0.015053 10.24807 2.14422 1.42004 -0.012405 -0.022790 0.015053 19.52288 2.20504 6.09169 -0.010230 -0.028194 0.006419 18.64262 2.20504 3.16962 0.010230 -0.028194 -0.006419 8.90249 5.64598 3.16371 0.010230 0.028194 -0.006419 9.78275 5.64598 6.08578 -0.010230 0.028194 0.006419 3.58610 2.95767 3.07686 -0.031556 0.011842 -0.016531 15.09914 2.95767 6.17263 0.031556 0.011842 0.016531 24.83927 4.89335 6.17854 0.031556 -0.011842 0.016531 13.32623 4.89335 3.08277 -0.031556 -0.011842 -0.016531 12.02901 0.00000 7.98913 0.041024 -0.000000 0.005867 6.65623 0.00000 1.26036 -0.041024 -0.000000 -0.005867 1.76665 0.00000 2.05471 -0.030039 -0.000000 0.017624 16.91859 0.00000 7.19478 0.030039 -0.000000 -0.017624 0.39721 0.00000 2.80109 -0.025486 -0.000000 0.042452 18.28803 0.00000 6.44840 0.025486 -0.000000 -0.042452 10.77162 0.00000 7.01969 -0.018055 -0.000000 0.039094 7.91362 0.00000 2.22980 0.018055 -0.000000 -0.039094 9.24307 0.00000 7.27940 -0.031988 -0.000000 0.038277 9.44217 0.00000 1.97008 0.031988 -0.000000 -0.038277 4.04328 2.38096 6.65663 0.029765 0.007350 0.028755 14.64196 2.38096 2.59285 -0.029765 0.007350 -0.028755 24.38209 5.47006 2.59877 -0.029765 -0.007350 -0.028755 13.78341 5.47006 6.66255 0.029765 -0.007350 0.028755 2.94100 1.91419 5.61207 -0.003342 -0.019326 0.013227 15.74425 1.91419 3.63742 0.003342 -0.019326 -0.013227 25.48438 5.93683 3.64333 0.003342 0.019326 -0.013227 12.68113 5.93683 5.61798 -0.003342 0.019326 0.013227 20.61048 5.49038 0.69967 -0.025355 -0.027366 -0.014991 17.55503 5.49038 8.56164 0.025355 -0.027366 0.014991 7.81489 2.36064 8.55573 0.025355 0.027366 0.014991 10.87035 2.36064 0.69376 -0.025355 0.027366 -0.014991 20.54174 6.13277 2.11933 0.012548 -0.016428 -0.019882 17.62377 6.13277 7.14199 -0.012548 -0.016428 0.019882 7.88364 1.71824 7.13607 -0.012548 0.016428 0.019882 10.80160 1.71824 2.11342 0.012548 0.016428 -0.019882 20.12769 2.20221 5.32557 -0.023428 0.027633 0.000838 18.03781 2.20221 3.93575 0.023428 0.027633 -0.000838 8.29768 5.64881 3.92984 0.023428 -0.027633 -0.000838 10.38756 5.64881 5.31965 -0.023428 -0.027633 0.000838 19.93187 1.65460 6.79782 -0.008051 0.013191 -0.027640 18.23363 1.65460 2.46349 0.008051 0.013191 0.027640 8.49350 6.19642 2.45758 0.008051 -0.013191 0.027640 10.19174 6.19642 6.79191 -0.008051 -0.013191 -0.027640 3.63835 1.97508 2.98602 0.008387 -0.031497 -0.002420 15.04689 1.97508 6.26347 -0.008387 -0.031497 0.002420 24.78702 5.87594 6.26938 -0.008387 0.031497 0.002420 13.37849 5.87594 2.99194 0.008387 0.031497 -0.002420 22.21705 3.19619 2.64358 0.026022 -0.031110 0.038733 15.94845 3.19619 6.61773 -0.026022 -0.031110 -0.038733 6.20832 4.65483 6.61182 -0.026022 0.031110 -0.038733 12.47692 4.65483 2.63767 0.026022 0.031110 0.038733 12.98081 0.00000 7.70211 -0.000857 -0.000000 0.003305 5.70443 0.00000 1.54738 0.000857 -0.000000 -0.003305 12.01001 0.00000 8.97112 0.013524 -0.000000 0.019840 6.67523 0.00000 0.27837 -0.013524 -0.000000 -0.019840 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6555607015 eV energy without entropy= -690.6555607015 energy(sigma->0) = -690.65556070 d Force = 0.5783957E-02[ 0.401E-02, 0.755E-02] d Energy = 0.5766077E-02 0.179E-04 d Force =-0.3951023E+01[-0.395E+01,-0.395E+01] d Ewald =-0.5845830E+01 0.189E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005766 1 .order -0.005709 -0.007559 -0.003859 (g-gl).g = 0.344E-01 g.g = 0.340E-01 gl.gl = 0.285E-01 g(Force) = 0.331E-01 g(Stress)= 0.872E-03 ortho =-0.554E-03 gamma = 1.20985 trial = 0.22706 opt step = 0.42871 (harmonic = 0.46386) maximal distance =0.00818484 next E = -690.657314 (d E = -0.00752) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.2871796E-02 (-0.1326136E+00) number of electron 559.9999926 magnetization augmentation part 35.0645773 magnetization free energy = -0.677151666288E+03 energy without entropy= -0.677151666288E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8448 total energy-change (2. order) :-0.2321972E-02 (-0.2976693E-02) number of electron 559.9999926 magnetization augmentation part 35.0564861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9440 0.9440 free energy = -0.677153988260E+03 energy without entropy= -0.677153988260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1666995E-03 (-0.7029919E-04) number of electron 559.9999926 magnetization augmentation part 35.0552987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4319 1.0514 1.8124 free energy = -0.677153821560E+03 energy without entropy= -0.677153821560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.2322422E-04 (-0.4002044E-04) number of electron 559.9999926 magnetization augmentation part 35.0567067 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 2.2373 0.9549 0.9549 free energy = -0.677153798336E+03 energy without entropy= -0.677153798336E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.1599903E-05 (-0.6546234E-05) number of electron 559.9999926 magnetization augmentation part 35.0567067 magnetization free energy = -0.677153799936E+03 energy without entropy= -0.677153799936E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6997 2 -34.6997 3 -34.5854 4 -34.5854 5 -34.3708 6 -34.3708 7 -34.3708 8 -34.3708 9 -38.2291 10 -38.6213 11 -38.3184 12 -38.3184 13 -38.4608 14 -38.4608 15 -38.4608 16 -38.4608 17 -94.6365 18 -94.6365 19 -94.6365 20 -94.6365 21 -94.4867 22 -94.4867 23 -94.4867 24 -94.4867 25 -93.4893 26 -93.4893 27 -92.9457 28 -92.9457 29 -92.6700 30 -92.6700 31 -92.6700 32 -92.6700 33 -74.1506 34 -74.1506 35 -74.1506 36 -74.1506 37 -74.2194 38 -74.2194 39 -74.2194 40 -74.2194 41 -74.1751 42 -74.1751 43 -74.1751 44 -74.1751 45 -74.2767 46 -74.2767 47 -74.2767 48 -74.2767 49 -74.2748 50 -74.2748 51 -74.2748 52 -74.2748 53 -74.1569 54 -74.1569 55 -74.1569 56 -74.1569 57 -74.2882 58 -74.2881 59 -74.2882 60 -74.2881 61 -73.8543 62 -73.8543 63 -73.8543 64 -73.8543 65 -74.6510 66 -74.6510 67 -74.1346 68 -74.1346 69 -74.5164 70 -74.5165 71 -74.5164 72 -74.5165 73 -74.7014 74 -74.7014 75 -74.7014 76 -74.7014 77 -74.8390 78 -74.8390 79 -74.8390 80 -74.8390 81 -74.5980 82 -74.5980 83 -74.5980 84 -74.5980 85 -74.5931 86 -74.5931 87 -38.1044 88 -38.1044 89 -38.4763 90 -38.4763 91 -37.3363 92 -37.3363 93 -38.2528 94 -38.2528 95 -37.6276 96 -37.6275 97 -37.6276 98 -37.6275 99 -37.9996 100 -37.9996 101 -37.9996 102 -37.9996 103 -38.2093 104 -38.2093 105 -38.2093 106 -38.2093 107 -38.2101 108 -38.2102 109 -38.2101 110 -38.2102 111 -38.4841 112 -38.4841 113 -38.4841 114 -38.4841 115 -38.3121 116 -38.3121 117 -38.3121 118 -38.3121 119 -38.1258 120 -38.1258 121 -38.1258 122 -38.1258 123 -37.8776 124 -37.8776 125 -37.8776 126 -37.8776 127 -38.0736 128 -38.0736 129 -38.1752 130 -38.1752 E-fermi : 0.3380 XC(G=0): -8.9408 alpha+bet : -8.3364 Fermi energy: 0.3379947486 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4430 2.00000 2 -27.4430 2.00000 3 -27.3369 2.00000 4 -27.3368 2.00000 5 -27.1212 2.00000 6 -27.1209 2.00000 7 -27.1144 2.00000 8 -27.1141 2.00000 9 -23.1775 2.00000 10 -23.1660 2.00000 11 -23.1093 2.00000 12 -23.1057 2.00000 13 -22.9909 2.00000 14 -22.9848 2.00000 15 -22.9243 2.00000 16 -22.9190 2.00000 17 -19.6119 2.00000 18 -19.5729 2.00000 19 -19.5397 2.00000 20 -19.5252 2.00000 21 -19.4947 2.00000 22 -19.4727 2.00000 23 -19.4405 2.00000 24 -19.4059 2.00000 25 -19.3986 2.00000 26 -19.3769 2.00000 27 -19.3326 2.00000 28 -19.3223 2.00000 29 -19.3222 2.00000 30 -19.3170 2.00000 31 -19.2946 2.00000 32 -19.2606 2.00000 33 -19.1308 2.00000 34 -19.1292 2.00000 35 -19.1136 2.00000 36 -19.1016 2.00000 37 -18.9964 2.00000 38 -18.9554 2.00000 39 -18.9477 2.00000 40 -18.9232 2.00000 41 -18.9133 2.00000 42 -18.9058 2.00000 43 -18.8967 2.00000 44 -18.8753 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12.47875 4.65586 2.63805 0.009507 0.029454 0.033442 12.98408 0.00000 7.70319 -0.016066 0.000000 0.011739 5.70304 0.00000 1.54707 0.016066 0.000000 -0.011739 12.01114 0.00000 8.97270 0.021982 0.000000 0.000678 6.67598 0.00000 0.27756 -0.021982 0.000000 -0.000678 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6575286734 eV energy without entropy= -690.6575286734 energy(sigma->0) = -690.65752867 d Force = 0.2158109E-02[ 0.751E-03, 0.356E-02] d Energy = 0.1967972E-02 0.190E-03 d Force =-0.3510887E+01[-0.351E+01,-0.351E+01] d Ewald =-0.5192606E+01 0.168E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.3341203E-02 (-0.2739731E-01) number of electron 559.9999926 magnetization augmentation part 35.0611383 magnetization free energy = -0.677157139539E+03 energy without entropy= -0.677157139539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.4709110E-03 (-0.6482280E-03) number of electron 559.9999926 magnetization augmentation part 35.0593957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9943 0.9943 free energy = -0.677157610450E+03 energy without entropy= -0.677157610450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.5429021E-04 (-0.2194141E-04) number of electron 559.9999926 magnetization augmentation part 35.0597154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4444 1.0664 1.8223 free energy = -0.677157556160E+03 energy without entropy= -0.677157556160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.8170791E-05 (-0.9716822E-05) number of electron 559.9999926 magnetization augmentation part 35.0597154 magnetization free energy = -0.677157547989E+03 energy without entropy= -0.677157547989E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7001 2 -34.7001 3 -34.5862 4 -34.5862 5 -34.3704 6 -34.3704 7 -34.3704 8 -34.3704 9 -38.2316 10 -38.6212 11 -38.3197 12 -38.3197 13 -38.4617 14 -38.4617 15 -38.4617 16 -38.4617 17 -94.6337 18 -94.6337 19 -94.6337 20 -94.6337 21 -94.4879 22 -94.4879 23 -94.4879 24 -94.4879 25 -93.4899 26 -93.4899 27 -92.9467 28 -92.9467 29 -92.6703 30 -92.6703 31 -92.6703 32 -92.6703 33 -74.1503 34 -74.1503 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0.857E+02 0.367E+00 0.000E+00 -.806E+01 -.362E-04 -.854E-07 0.694E-03 -.123E+02 0.258E-06 0.775E+02 0.126E+02 0.136E-11 -.857E+02 -.367E+00 0.000E+00 0.806E+01 0.362E-04 0.854E-07 -.694E-03 ----------------------------------------------------------------------------------------------- -.236E-09 -.111E-09 0.218E-09 -.693E-13 -.231E-12 -.227E-12 0.261E-14 0.320E-13 -.533E-14 -.739E-11 -.291E-10 0.174E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29552 0.00000 3.97351 0.012782 -0.000000 0.013862 5.39007 0.00000 5.27629 -0.012782 -0.000000 -0.013862 2.97594 0.00000 8.41134 -0.011045 -0.000000 -0.001687 15.70966 0.00000 0.83846 0.011045 -0.000000 0.001687 22.60559 4.94572 7.81662 0.015838 -0.008368 -0.014057 15.56099 4.94572 1.44429 -0.015838 -0.008368 0.014057 5.82050 2.90629 1.43874 -0.015838 0.008368 0.014057 12.86509 2.90629 7.81107 0.015838 0.008368 -0.014057 9.34280 0.00000 4.62490 0.000000 -0.000000 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5.48685 0.69587 -0.029435 -0.020895 -0.000354 17.56092 5.48685 8.56504 0.029435 -0.020895 0.000354 7.82042 2.36516 8.55949 0.029435 0.020895 0.000354 10.86517 2.36516 0.69032 -0.029435 0.020895 -0.000354 20.54339 6.13047 2.11653 0.026770 -0.008098 -0.016509 17.62319 6.13047 7.14438 -0.026770 -0.008098 0.016509 7.88269 1.72154 7.13883 -0.026770 0.008098 0.016509 10.80290 1.72154 2.11098 0.026770 0.008098 -0.016509 20.13087 2.20819 5.32544 -0.016616 0.024700 -0.006817 18.03572 2.20819 3.93547 0.016616 0.024700 0.006817 8.29522 5.64382 3.92992 0.016616 -0.024700 0.006817 10.39037 5.64382 5.31989 -0.016616 -0.024700 -0.006817 19.93598 1.65308 6.79461 0.005363 -0.000640 -0.006343 18.23060 1.65308 2.46630 -0.005363 -0.000640 0.006343 8.49010 6.19893 2.46075 -0.005363 0.000640 0.006343 10.19549 6.19893 6.78906 0.005363 0.000640 -0.006343 3.63877 1.97351 2.98850 0.003585 -0.006713 -0.002962 15.04682 1.97351 6.26131 -0.003585 -0.006713 0.002962 24.78732 5.87850 6.26686 -0.003585 0.006713 0.002962 13.37926 5.87850 2.99405 0.003585 0.006713 -0.002962 22.21857 3.19473 2.64399 -0.020155 -0.020688 0.017640 15.94802 3.19473 6.61692 0.020155 -0.020688 -0.017640 6.20752 4.65728 6.61137 0.020155 0.020688 -0.017640 12.47807 4.65728 2.63844 -0.020155 0.020688 0.017640 12.98359 0.00000 7.70313 0.006140 -0.000000 0.007627 5.70200 0.00000 1.54667 -0.006140 -0.000000 -0.007627 12.01042 0.00000 8.97258 0.025611 -0.000000 0.003477 6.67517 0.00000 0.27722 -0.025611 -0.000000 -0.003477 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6606480957 eV energy without entropy= -690.6606480957 energy(sigma->0) = -690.66064810 d Force = 0.2793939E-02[ 0.221E-02, 0.338E-02] d Energy = 0.3119422E-02-0.325E-03 d Force =-0.2321985E+01[-0.232E+01,-0.232E+01] d Ewald =-0.2795835E+01 0.474E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003119 1 .order -0.003062 -0.003691 -0.002433 (g-gl).g = 0.100E-01 g.g = 0.131E-01 gl.gl = 0.340E-01 g(Force) = 0.115E-01 g(Stress)= 0.156E-02 ortho = 0.235E-02 gamma = 0.29549 trial = 0.26739 opt step = 0.58999 (harmonic = 0.78453) maximal distance =0.00407411 next E = -690.662216 (d E = -0.00469) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.2348802E-02 (-0.3990374E-01) number of electron 559.9999926 magnetization augmentation part 35.0654315 magnetization free energy = -0.677159904962E+03 energy without entropy= -0.677159904962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.6773854E-03 (-0.9390319E-03) number of electron 559.9999926 magnetization augmentation part 35.0631453 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0192 1.0192 free energy = -0.677160582347E+03 energy without entropy= -0.677160582347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.7957205E-04 (-0.3153535E-04) number of electron 559.9999926 magnetization augmentation part 35.0635128 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4561 1.0483 1.8640 free energy = -0.677160502775E+03 energy without entropy= -0.677160502775E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.1034412E-04 (-0.1457291E-04) number of electron 559.9999926 magnetization augmentation part 35.0640946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4243 2.3642 0.9543 0.9543 free energy = -0.677160492431E+03 energy without entropy= -0.677160492431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6880 total energy-change (2. order) : 0.1036977E-05 (-0.1795025E-05) number of electron 559.9999926 magnetization augmentation part 35.0640946 magnetization free energy = -0.677160491394E+03 energy without entropy= -0.677160491394E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6998 2 -34.6998 3 -34.5864 4 -34.5864 5 -34.3687 6 -34.3687 7 -34.3687 8 -34.3687 9 -38.2349 10 -38.6219 11 -38.3213 12 -38.3213 13 -38.4633 14 -38.4633 15 -38.4633 16 -38.4633 17 -94.6304 18 -94.6304 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3.63860 1.97283 2.98908 0.000615 0.026491 -0.001298 15.04515 1.97283 6.26019 -0.000615 0.026491 0.001298 24.78474 5.88045 6.26564 -0.000615 -0.026491 0.001298 13.37818 5.88045 2.99453 0.000615 -0.026491 -0.001298 22.21683 3.19428 2.64436 -0.055992 -0.010308 -0.001535 15.94608 3.19428 6.61581 0.055992 -0.010308 0.001535 6.20650 4.65900 6.61036 0.055992 0.010308 0.001535 12.47725 4.65900 2.63891 -0.055992 0.010308 -0.001535 12.98299 0.00000 7.70307 0.032953 -0.000000 0.002938 5.70076 0.00000 1.54620 -0.032953 -0.000000 -0.002938 12.00955 0.00000 8.97245 0.030378 -0.000000 0.006775 6.67420 0.00000 0.27682 -0.030378 -0.000000 -0.006775 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6628255239 eV energy without entropy= -690.6628255239 energy(sigma->0) = -690.66282552 d Force = 0.1907383E-02[ 0.115E-02, 0.266E-02] d Energy = 0.2177428E-02-0.270E-03 d Force =-0.2804393E+01[-0.281E+01,-0.280E+01] d Ewald =-0.3376017E+01 0.572E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.1632333E-02 (-0.1595207E+00) number of electron 559.9999929 magnetization augmentation part 35.0746124 magnetization free energy = -0.677158860097E+03 energy without entropy= -0.677158860097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.2720511E-02 (-0.3737888E-02) number of electron 559.9999929 magnetization augmentation part 35.0702999 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0062 1.0062 free energy = -0.677161580608E+03 energy without entropy= -0.677161580608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.3326819E-03 (-0.1219818E-03) number of electron 559.9999929 magnetization augmentation part 35.0708186 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4610 1.0567 1.8654 free energy = -0.677161247926E+03 energy without entropy= -0.677161247926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.4591076E-04 (-0.5776720E-04) number of electron 559.9999929 magnetization augmentation part 35.0720163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4226 2.3553 0.9563 0.9563 free energy = -0.677161202016E+03 energy without entropy= -0.677161202016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.8933421E-06 (-0.8068351E-05) number of electron 559.9999929 magnetization augmentation part 35.0720163 magnetization free energy = -0.677161201122E+03 energy without entropy= -0.677161201122E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6993 2 -34.6993 3 -34.5868 4 -34.5868 5 -34.3657 6 -34.3657 7 -34.3657 8 -34.3657 9 -38.2411 10 -38.6233 11 -38.3246 12 -38.3246 13 -38.4668 14 -38.4668 15 -38.4668 16 -38.4668 17 -94.6231 18 -94.6231 19 -94.6231 20 -94.6231 21 -94.4921 22 -94.4921 23 -94.4921 24 -94.4921 25 -93.4913 26 -93.4913 27 -92.9515 28 -92.9515 29 -92.6701 30 -92.6701 31 -92.6701 32 -92.6701 33 -74.1542 34 -74.1542 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117 -38.3340 118 -38.3340 119 -38.0936 120 -38.0937 121 -38.0936 122 -38.0937 123 -37.9347 124 -37.9348 125 -37.9347 126 -37.9348 127 -38.1085 128 -38.1085 129 -38.1795 130 -38.1795 E-fermi : 0.3542 XC(G=0): -8.9391 alpha+bet : -8.3354 Fermi energy: 0.3541673399 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4424 2.00000 2 -27.4424 2.00000 3 -27.3380 2.00000 4 -27.3379 2.00000 5 -27.1162 2.00000 6 -27.1160 2.00000 7 -27.1094 2.00000 8 -27.1091 2.00000 9 -23.2089 2.00000 10 -23.1977 2.00000 11 -23.1412 2.00000 12 -23.1377 2.00000 13 -22.9850 2.00000 14 -22.9788 2.00000 15 -22.9177 2.00000 16 -22.9124 2.00000 17 -19.6315 2.00000 18 -19.5902 2.00000 19 -19.5587 2.00000 20 -19.5359 2.00000 21 -19.5100 2.00000 22 -19.4843 2.00000 23 -19.4506 2.00000 24 -19.4113 2.00000 25 -19.4043 2.00000 26 -19.3868 2.00000 27 -19.3482 2.00000 28 -19.3335 2.00000 29 -19.3332 2.00000 30 -19.3291 2.00000 31 -19.3284 2.00000 32 -19.2987 2.00000 33 -19.1219 2.00000 34 -19.1199 2.00000 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-0.001776 13.37601 5.88436 2.99549 -0.005361 -0.092054 0.001776 22.21337 3.19339 2.64510 -0.128557 0.010818 -0.040506 15.94222 3.19339 6.61360 0.128557 0.010818 0.040506 6.20446 4.66244 6.60835 0.128557 -0.010818 0.040506 12.47560 4.66244 2.63985 -0.128557 -0.010818 -0.040506 12.98180 0.00000 7.70294 0.087032 -0.000000 -0.006856 5.69827 0.00000 1.54526 -0.087032 -0.000000 0.006856 12.00781 0.00000 8.97218 0.039584 -0.000000 0.012994 6.67225 0.00000 0.27602 -0.039584 -0.000000 -0.012994 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6619786794 eV energy without entropy= -690.6619786794 energy(sigma->0) = -690.66197868 d Force =-0.8976927E-03[-0.410E-02, 0.231E-02] d Energy =-0.8468445E-03-0.508E-04 d Force =-0.5618070E+01[-0.562E+01,-0.561E+01] d Ewald =-0.6761247E+01 0.114E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.4832507E-03 (-0.6304180E-01) number of electron 559.9999927 magnetization augmentation part 35.0647721 magnetization free energy = -0.677160718765E+03 energy without entropy= -0.677160718765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.1005076E-02 (-0.1459246E-02) number of electron 559.9999927 magnetization augmentation part 35.0675736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9821 0.9821 free energy = -0.677161723841E+03 energy without entropy= -0.677161723841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.1406182E-03 (-0.5247946E-04) number of electron 559.9999927 magnetization augmentation part 35.0671273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4512 1.0721 1.8304 free energy = -0.677161583222E+03 energy without entropy= -0.677161583222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.2080610E-04 (-0.2438247E-04) number of electron 559.9999927 magnetization augmentation part 35.0663342 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4072 2.3275 0.9470 0.9470 free energy = -0.677161562416E+03 energy without entropy= -0.677161562416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) 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-.385E+00 0.847E-21 0.807E+01 0.172E-03 -.930E-08 0.536E-03 ----------------------------------------------------------------------------------------------- -.178E-09 -.107E-09 0.398E-09 -.639E-12 -.258E-13 -.128E-12 0.213E-13 0.115E-13 0.711E-14 -.241E-11 0.120E-10 -.123E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.29304 0.00000 3.97305 0.010207 0.000000 0.012993 5.38934 0.00000 5.27582 -0.010207 0.000000 -0.012993 2.97652 0.00000 8.41167 -0.010944 0.000000 0.001220 15.70586 0.00000 0.83721 0.010944 0.000000 -0.001220 22.60176 4.94644 7.81557 0.015232 -0.006061 -0.014692 15.55843 4.94644 1.44405 -0.015232 -0.006061 0.014692 5.81952 2.90779 1.43868 -0.015232 0.006061 0.014692 12.86286 2.90779 7.81020 0.015232 0.006061 -0.014692 9.34119 0.00000 4.62444 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.47174 3.92712 4.62175 0.000000 0.000000 0.000000 14.21064 3.92712 4.62713 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4.66028 6.60962 0.082764 0.002522 0.015911 12.47664 4.66028 2.63926 -0.082764 0.002522 -0.015911 12.98255 0.00000 7.70302 0.052926 0.000000 -0.000508 5.69983 0.00000 1.54585 -0.052926 0.000000 0.000508 12.00891 0.00000 8.97235 0.033942 0.000000 0.009610 6.67347 0.00000 0.27652 -0.033942 0.000000 -0.009610 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6633239532 eV energy without entropy= -690.6633239532 energy(sigma->0) = -690.66332395 d Force = 0.1293756E-02[ 0.668E-05, 0.258E-02] d Energy = 0.1345274E-02-0.515E-04 d Force = 0.3536407E+01[ 0.353E+01, 0.354E+01] d Ewald = 0.4254952E+01-0.719E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.3550530E-02 (-0.1817597E-01) number of electron 559.9999930 magnetization augmentation part 35.0681582 magnetization free energy = -0.677165112947E+03 energy without entropy= -0.677165112947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.2774528E-03 (-0.3857296E-03) number of electron 559.9999930 magnetization augmentation part 35.0654964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9370 0.9370 free energy = -0.677165390399E+03 energy without entropy= -0.677165390399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8896 total energy-change (2. order) : 0.3128811E-04 (-0.1159618E-04) number of electron 559.9999930 magnetization augmentation part 35.0648159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3533 1.1726 1.5340 free energy = -0.677165359111E+03 energy without entropy= -0.677165359111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.7910043E-05 (-0.5326904E-05) number of electron 559.9999930 magnetization augmentation part 35.0648159 magnetization free energy = -0.677165351201E+03 energy without entropy= -0.677165351201E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6994 2 -34.6994 3 -34.5876 4 -34.5876 5 -34.3676 6 -34.3676 7 -34.3676 8 -34.3676 9 -38.2382 10 -38.6236 11 -38.3236 12 -38.3236 13 -38.4657 14 -38.4657 15 -38.4657 16 -38.4657 17 -94.6300 18 -94.6300 19 -94.6300 20 -94.6300 21 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-0.000515 0.035273 -0.001383 15.04315 1.97226 6.25875 0.000515 0.035273 0.001383 24.78168 5.88297 6.26403 0.000515 -0.035273 0.001383 13.37695 5.88297 2.99521 -0.000515 -0.035273 -0.001383 22.21439 3.19374 2.64475 -0.063140 -0.008782 -0.006809 15.94424 3.19374 6.61449 0.063140 -0.008782 0.006809 6.20571 4.66149 6.60921 0.063140 0.008782 0.006809 12.47586 4.66149 2.63947 -0.063140 0.008782 -0.006809 12.98273 0.00000 7.70311 0.045370 -0.000000 0.001689 5.69883 0.00000 1.54557 -0.045370 -0.000000 -0.001689 12.00878 0.00000 8.97249 0.034333 -0.000000 0.013043 6.67279 0.00000 0.27619 -0.034333 -0.000000 -0.013043 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6656466776 eV energy without entropy= -690.6656466776 energy(sigma->0) = -690.66564668 d Force = 0.2242317E-02[ 0.201E-02, 0.247E-02] d Energy = 0.2322724E-02-0.804E-04 d Force = 0.1996740E+00[ 0.200E+00, 0.199E+00] d Ewald =-0.6700149E+00 0.870E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002323 1 .order -0.002285 -0.002524 -0.002047 (g-gl).g = 0.209E-01 g.g = 0.197E-01 gl.gl = 0.131E-01 g(Force) = 0.194E-01 g(Stress)= 0.264E-03 ortho = 0.727E-04 gamma = 1.59240 trial = 0.12756 opt step = 0.51026 (harmonic = 0.67537) maximal distance =0.00631915 next E = -690.670004 (d E = -0.00668) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.6548927E-02 (-0.1635900E+00) number of electron 559.9999938 magnetization augmentation part 35.0694773 magnetization free energy = -0.677171908039E+03 energy without entropy= -0.677171908039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.2576444E-02 (-0.3507383E-02) number of electron 559.9999938 magnetization augmentation part 35.0615446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9661 0.9661 free energy = -0.677174484482E+03 energy without entropy= -0.677174484482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.2611954E-03 (-0.9990123E-04) number of electron 559.9999938 magnetization augmentation part 35.0595430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3921 1.1032 1.6809 free energy = -0.677174223287E+03 energy without entropy= -0.677174223287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.5444343E-04 (-0.4854366E-04) number of electron 559.9999938 magnetization augmentation part 35.0605193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 2.1947 0.9236 0.9236 free energy = -0.677174168843E+03 energy without entropy= -0.677174168843E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8896 total energy-change (2. order) :-0.2281777E-05 (-0.7017180E-05) number of electron 559.9999938 magnetization augmentation part 35.0605193 magnetization free energy = -0.677174171125E+03 energy without entropy= -0.677174171125E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.003 0.000 0.002 -0.005 0.000 -0.002 -0.015 0.000 0.002 0.017 0.000 0.000 -0.001 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3152861 Edisp (eV): -13.49587 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1221.30395 1221.30395 1221.30395 Ewald -5970.78853 -8605.28051 -7403.88743 0.00000 -0.00000 407.81670 Hartree 5420.96606 3657.44261 4254.87208 -0.00004 0.00001 244.77586 E(xc) -2513.05637 -2516.84257 -2513.63221 0.00023 0.00003 1.41719 Local -7830.41353 -3618.53752 -5204.00171 0.00200 -0.00000 -615.48423 n-local -694.53960 -702.79485 -694.16958 0.01416 -0.00594 -1.71952 augment 157.55919 169.47041 154.69099 -0.00020 0.00014 -1.55452 Kinetic 10222.60576 10409.61746 10198.87043 0.04994 -0.00358 -35.89806 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.40256 -14.75736 -13.73422 -0.00000 0.00000 0.20715 ------------------------------------------------------------------------------------- Total 0.23439 -0.37838 0.31230 0.00000 0.00000 -0.43942 in kB 0.26562 -0.42878 0.35390 0.00000 0.00000 -0.49795 external pressure = 0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1413.84 direct lattice vectors reciprocal lattice vectors 19.474803492 0.000000000 0.009963206 0.051346138 -0.063627604 0.004422460 9.737401746 7.858224542 0.004981603 0.000000000 0.127255208 0.000000000 -0.795684519 0.000000000 9.238144035 -0.000055376 0.000000000 0.108242081 length of vectors 19.474806040 12.512741927 9.272347010 0.081880743 0.127255208 0.108242096 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.29072 0.00000 3.97287 0.009593 0.000000 0.011210 5.38839 0.00000 5.27523 -0.009593 0.000000 -0.011210 2.97722 0.00000 8.41290 -0.009307 0.000000 0.006054 15.70190 0.00000 0.83521 0.009307 0.000000 -0.006054 22.59833 4.94781 7.81409 0.016359 -0.001066 -0.010987 15.55559 4.94781 1.44398 -0.016359 -0.001066 0.010987 5.81819 2.91041 1.43900 -0.016359 0.001066 0.010987 12.86093 2.91041 7.80911 0.016359 0.001066 -0.010987 9.33956 0.00000 4.62405 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.47086 3.92911 4.62156 0.000000 0.000000 0.000000 14.20826 3.92911 4.62654 0.000000 0.000000 0.000000 19.29178 3.96301 2.31949 -0.010117 -0.002166 0.012218 18.86214 3.96301 6.93858 0.010117 -0.002166 -0.012218 9.12474 3.89521 6.93360 0.010117 0.002166 -0.012218 9.55438 3.89521 2.31451 -0.010117 0.002166 0.012218 20.96923 5.22268 4.74818 0.018888 0.013716 0.021926 17.18469 5.22268 4.50989 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6700458879 eV energy without entropy= -690.6700458879 energy(sigma->0) = -690.67004589 d Force = 0.4312522E-02[ 0.259E-02, 0.604E-02] d Energy = 0.4399210E-02-0.867E-04 d Force = 0.6094182E+00[ 0.617E+00, 0.602E+00] d Ewald =-0.1998291E+01 0.261E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.3023897E-02 (-0.6545377E+00) number of electron 559.9999959 magnetization augmentation part 35.0697847 magnetization free energy = -0.677171144946E+03 energy without entropy= -0.677171144946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.1049867E-01 (-0.1407617E-01) number of electron 559.9999959 magnetization augmentation part 35.0540528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9638 0.9638 free energy = -0.677181643613E+03 energy without entropy= -0.677181643613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.1060457E-02 (-0.3875505E-03) number of electron 559.9999959 magnetization augmentation part 35.0495395 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 1.0989 1.6994 free energy = -0.677180583156E+03 energy without entropy= -0.677180583156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.2170511E-03 (-0.1933226E-03) number of electron 559.9999959 magnetization augmentation part 35.0513216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3515 2.1976 0.9285 0.9285 free energy = -0.677180366105E+03 energy without entropy= -0.677180366105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.1447086E-04 (-0.2788228E-04) number of electron 559.9999959 magnetization augmentation part 35.0524541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3189 2.2734 1.0737 1.0737 0.8548 free energy = -0.677180380576E+03 energy without entropy= -0.677180380576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) : 0.1586872E-05 (-0.1101573E-04) number of electron 559.9999959 magnetization augmentation part 35.0523392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2562 2.3894 1.1700 1.1700 0.7756 0.7756 free energy = -0.677180378989E+03 energy without entropy= -0.677180378989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5888 total energy-change (2. order) : 0.2365246E-05 (-0.8009506E-06) number of electron 559.9999959 magnetization augmentation part 35.0523392 magnetization free energy = -0.677180376624E+03 energy without entropy= -0.677180376624E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6996 2 -34.6996 3 -34.5952 4 -34.5952 5 -34.3689 6 -34.3689 7 -34.3689 8 -34.3689 9 -38.2526 10 -38.6292 11 -38.3351 12 -38.3351 13 -38.4752 14 -38.4752 15 -38.4752 16 -38.4752 17 -94.6442 18 -94.6442 19 -94.6442 20 -94.6442 21 -94.4968 22 -94.4968 23 -94.4968 24 -94.4968 25 -93.4789 26 -93.4789 27 -92.9494 28 -92.9494 29 -92.6742 30 -92.6742 31 -92.6742 32 -92.6742 33 -74.1926 34 -74.1926 35 -74.1926 36 -74.1926 37 -74.2624 38 -74.2624 39 -74.2624 40 -74.2624 41 -74.1758 42 -74.1758 43 -74.1758 44 -74.1758 45 -74.2921 46 -74.2921 47 -74.2921 48 -74.2921 49 -74.2892 50 -74.2892 51 -74.2892 52 -74.2892 53 -74.1510 54 -74.1510 55 -74.1510 56 -74.1510 57 -74.2742 58 -74.2742 59 -74.2742 60 -74.2742 61 -73.8414 62 -73.8414 63 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-.183E-09 0.951E-10 -.172E-12 0.982E-12 -.384E-12 -.716E-14 0.160E-13 0.178E-14 0.241E-11 0.255E-11 -.422E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28725 0.00000 3.97261 0.008571 0.000000 0.008671 5.38698 0.00000 5.27435 -0.008571 0.000000 -0.008671 2.97827 0.00000 8.41475 -0.006254 0.000000 0.013921 15.69595 0.00000 0.83221 0.006254 0.000000 -0.013921 22.59318 4.94988 7.81186 0.018235 0.006027 -0.005280 15.55133 4.94988 1.44388 -0.018235 0.006027 0.005280 5.81619 2.91434 1.43949 -0.018235 -0.006027 0.005280 12.85804 2.91434 7.80747 0.018235 -0.006027 -0.005280 9.33711 0.00000 4.62348 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.46954 3.93211 4.62128 0.000000 0.000000 -0.000000 14.20468 3.93211 4.62567 0.000000 0.000000 -0.000000 19.28569 3.96521 2.31935 -0.011486 -0.002717 -0.000535 18.85882 3.96521 6.93639 0.011486 -0.002717 0.000535 9.12367 3.89900 6.93200 0.011486 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0.018899 0.000000 -0.022138 12.00763 0.00000 8.97373 0.039310 0.000000 0.048739 6.66660 0.00000 0.27322 -0.039310 0.000000 -0.048739 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6672986903 eV energy without entropy= -690.6672986903 energy(sigma->0) = -690.66729869 d Force =-0.2041757E-02[-0.926E-02, 0.517E-02] d Energy =-0.2747198E-02 0.705E-03 d Force = 0.1264734E+01[ 0.129E+01, 0.124E+01] d Ewald =-0.3944145E+01 0.521E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.6809123E-02 (-0.3063147E+00) number of electron 559.9999945 magnetization augmentation part 35.0475606 magnetization free energy = -0.677173569866E+03 energy without entropy= -0.677173569866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.4801509E-02 (-0.6577034E-02) number of electron 559.9999945 magnetization augmentation part 35.0588483 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9601 0.9601 free energy = -0.677178371375E+03 energy without entropy= -0.677178371375E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.5124277E-03 (-0.1797909E-03) number of electron 559.9999945 magnetization augmentation part 35.0610331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3944 1.1125 1.6763 free energy = -0.677177858947E+03 energy without entropy= -0.677177858947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.1053777E-03 (-0.9011274E-04) number of electron 559.9999945 magnetization augmentation part 35.0596114 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 2.1737 0.9276 0.9276 free energy = -0.677177753570E+03 energy without entropy= -0.677177753570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.1082353E-04 (-0.1293892E-04) number of electron 559.9999945 magnetization augmentation part 35.0588606 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3129 2.2437 1.0707 1.0707 0.8664 free energy = -0.677177764393E+03 energy without entropy= -0.677177764393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8128 total energy-change (2. order) :-0.3310975E-05 (-0.5111535E-05) number of electron 559.9999945 magnetization augmentation part 35.0588606 magnetization free energy = -0.677177767704E+03 energy without entropy= -0.677177767704E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6996 2 -34.6996 3 -34.5918 4 -34.5918 5 -34.3681 6 -34.3681 7 -34.3681 8 -34.3681 9 -38.2470 10 -38.6261 11 -38.3297 12 -38.3297 13 -38.4714 14 -38.4714 15 -38.4714 16 -38.4714 17 -94.6383 18 -94.6383 19 -94.6383 20 -94.6383 21 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without entropy= -690.6708343123 energy(sigma->0) = -690.67083431 d Force = 0.2942115E-02[-0.451E-03, 0.634E-02] d Energy = 0.3535622E-02-0.594E-03 d Force =-0.8685013E+00[-0.855E+00,-0.882E+00] d Ewald = 0.2693993E+01-0.356E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.3838131E-02 (-0.4567810E-01) number of electron 559.9999953 magnetization augmentation part 35.0589273 magnetization free energy = -0.677181602524E+03 energy without entropy= -0.677181602524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.8571574E-03 (-0.1060020E-02) number of electron 559.9999953 magnetization augmentation part 35.0559992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0408 1.0408 free energy = -0.677182459681E+03 energy without entropy= -0.677182459681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1013409E-03 (-0.2941750E-04) number of electron 559.9999953 magnetization augmentation part 35.0545902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5625 1.0433 2.0817 free energy = -0.677182358340E+03 energy without entropy= -0.677182358340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) : 0.8531912E-05 (-0.1674161E-04) number of electron 559.9999953 magnetization augmentation part 35.0546805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4734 2.3386 1.0408 1.0408 free energy = -0.677182349808E+03 energy without entropy= -0.677182349808E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8032 total energy-change (2. order) : 0.3799505E-07 (-0.2889498E-05) number of electron 559.9999953 magnetization augmentation part 35.0546805 magnetization free energy = -0.677182349770E+03 energy without entropy= -0.677182349770E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7011 2 -34.7011 3 -34.5946 4 -34.5946 5 -34.3695 6 -34.3695 7 -34.3695 8 -34.3695 9 -38.2451 10 -38.6241 11 -38.3309 12 -38.3309 13 -38.4683 14 -38.4683 15 -38.4683 16 -38.4683 17 -94.6434 18 -94.6434 19 -94.6434 20 -94.6434 21 -94.4909 22 -94.4909 23 -94.4909 24 -94.4909 25 -93.4883 26 -93.4883 27 -92.9512 28 -92.9512 29 -92.6731 30 -92.6731 31 -92.6731 32 -92.6731 33 -74.1718 34 -74.1718 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2.99650 0.004142 0.028419 -0.005684 22.20772 3.19161 2.64473 0.011084 -0.034173 0.024994 15.94126 3.19161 6.61010 -0.011084 -0.034173 -0.024994 6.20490 4.66939 6.60601 -0.011084 0.034173 -0.024994 12.47137 4.66939 2.64063 0.011084 0.034173 0.024994 12.98390 0.00000 7.70330 -0.012250 0.000000 0.015949 5.69236 0.00000 1.54334 0.012250 0.000000 -0.015949 12.00819 0.00000 8.97332 0.034340 0.000000 0.007071 6.66808 0.00000 0.27332 -0.034340 0.000000 -0.007071 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6742479672 eV energy without entropy= -690.6742479672 energy(sigma->0) = -690.67424797 d Force = 0.3448958E-02[ 0.272E-02, 0.418E-02] d Energy = 0.3413655E-02 0.353E-04 d Force = 0.1276651E+01[ 0.127E+01, 0.128E+01] d Ewald = 0.2544547E+00 0.102E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003414 1 .order -0.003397 -0.004171 -0.002624 (g-gl).g = 0.149E-01 g.g = 0.165E-01 gl.gl = 0.197E-01 g(Force) = 0.159E-01 g(Stress)= 0.576E-03 ortho = 0.607E-04 gamma = 0.75800 trial = 0.25240 opt step = 0.68027 (harmonic = 0.68027) maximal distance =0.00694720 next E = -690.676456 (d E = -0.00562) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.2005652E-02 (-0.1313228E+00) number of electron 559.9999968 magnetization augmentation part 35.0550759 magnetization free energy = -0.677184355460E+03 energy without entropy= -0.677184355460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.2525310E-02 (-0.3082661E-02) number of electron 559.9999968 magnetization augmentation part 35.0504131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0372 1.0372 free energy = -0.677186880770E+03 energy without entropy= -0.677186880770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.2734406E-03 (-0.8274938E-04) number of electron 559.9999968 magnetization augmentation part 35.0480786 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5606 1.0426 2.0787 free energy = -0.677186607329E+03 energy without entropy= -0.677186607329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) : 0.2036746E-04 (-0.4705215E-04) number of electron 559.9999968 magnetization augmentation part 35.0482237 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4752 2.3459 1.0398 1.0398 free energy = -0.677186586962E+03 energy without entropy= -0.677186586962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.1031309E-05 (-0.8498604E-05) number of electron 559.9999968 magnetization augmentation part 35.0482237 magnetization free energy = -0.677186587993E+03 energy without entropy= -0.677186587993E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7044 2 -34.7044 3 -34.6000 4 -34.6000 5 -34.3721 6 -34.3721 7 -34.3721 8 -34.3721 9 -38.2423 10 -38.6196 11 -38.3332 12 -38.3331 13 -38.4630 14 -38.4630 15 -38.4630 16 -38.4630 17 -94.6521 18 -94.6521 19 -94.6521 20 -94.6521 21 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2.99310 0.003074 -0.005214 -0.003092 15.03620 1.96988 6.25166 -0.003074 -0.005214 0.003092 24.77199 5.89264 6.25457 -0.003074 0.005214 0.003092 13.37365 5.89264 2.99601 0.003074 0.005214 -0.003092 22.20605 3.18981 2.64375 -0.022962 -0.023420 0.005561 15.93959 3.18981 6.60683 0.022962 -0.023420 -0.005561 6.20380 4.67271 6.60392 0.022962 0.023420 -0.005561 12.47026 4.67271 2.64084 -0.022962 0.023420 0.005561 12.98436 0.00000 7.70288 -0.050442 -0.000000 0.021148 5.68969 0.00000 1.54189 0.050442 -0.000000 -0.021148 12.00825 0.00000 8.97357 0.029557 -0.000000 -0.035560 6.66581 0.00000 0.27119 -0.029557 -0.000000 0.035560 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6764884135 eV energy without entropy= -690.6764884135 energy(sigma->0) = -690.67648841 d Force = 0.2520265E-02[ 0.432E-03, 0.461E-02] d Energy = 0.2240446E-02 0.280E-03 d Force = 0.2153786E+01[ 0.215E+01, 0.216E+01] d Ewald = 0.4204109E+00 0.173E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.8299049E-03 (-0.3960921E-01) number of electron 559.9999975 magnetization augmentation part 35.0491109 magnetization free energy = -0.677187416867E+03 energy without entropy= -0.677187416867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) :-0.7929158E-03 (-0.9358294E-03) number of electron 559.9999975 magnetization augmentation part 35.0512551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9599 0.9599 free energy = -0.677188209783E+03 energy without entropy= -0.677188209783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.4833830E-04 (-0.1919162E-04) number of electron 559.9999975 magnetization augmentation part 35.0517987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 1.0509 1.7349 free energy = -0.677188161444E+03 energy without entropy= -0.677188161444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.2245593E-05 (-0.1373997E-04) number of electron 559.9999975 magnetization augmentation part 35.0517996 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3703 2.1501 0.9804 0.9804 free energy = -0.677188159199E+03 energy without entropy= -0.677188159199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6976 total energy-change (2. order) :-0.1352062E-05 (-0.1762267E-05) number of electron 559.9999975 magnetization augmentation part 35.0517996 magnetization free energy = -0.677188160551E+03 energy without entropy= -0.677188160551E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7050 2 -34.7050 3 -34.5995 4 -34.5995 5 -34.3713 6 -34.3713 7 -34.3713 8 -34.3713 9 -38.2411 10 -38.6192 11 -38.3297 12 -38.3297 13 -38.4622 14 -38.4622 15 -38.4622 16 -38.4622 17 -94.6523 18 -94.6523 19 -94.6523 20 -94.6523 21 -94.4843 22 -94.4843 23 -94.4843 24 -94.4843 25 -93.4963 26 -93.4963 27 -92.9546 28 -92.9546 29 -92.6736 30 -92.6736 31 -92.6736 32 -92.6736 33 -74.1642 34 -74.1642 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117 -38.3432 118 -38.3432 119 -38.1211 120 -38.1211 121 -38.1211 122 -38.1211 123 -37.9019 124 -37.9019 125 -37.9019 126 -37.9019 127 -38.0694 128 -38.0694 129 -38.1532 130 -38.1532 E-fermi : 0.3222 XC(G=0): -8.9366 alpha+bet : -8.3297 Fermi energy: 0.3222015750 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4478 2.00000 2 -27.4478 2.00000 3 -27.3501 2.00000 4 -27.3500 2.00000 5 -27.1217 2.00000 6 -27.1215 2.00000 7 -27.1149 2.00000 8 -27.1146 2.00000 9 -23.1770 2.00000 10 -23.1656 2.00000 11 -23.1085 2.00000 12 -23.1048 2.00000 13 -22.9956 2.00000 14 -22.9894 2.00000 15 -22.9284 2.00000 16 -22.9231 2.00000 17 -19.6348 2.00000 18 -19.5981 2.00000 19 -19.5568 2.00000 20 -19.5265 2.00000 21 -19.5138 2.00000 22 -19.4783 2.00000 23 -19.4356 2.00000 24 -19.4162 2.00000 25 -19.4104 2.00000 26 -19.3769 2.00000 27 -19.3337 2.00000 28 -19.3332 2.00000 29 -19.3208 2.00000 30 -19.3039 2.00000 31 -19.2958 2.00000 32 -19.2633 2.00000 33 -19.1479 2.00000 34 -19.1465 2.00000 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-0.000058 -0.002236 22.20488 3.18830 2.64343 -0.033005 -0.017568 0.000508 15.93891 3.18830 6.60483 0.033005 -0.017568 -0.000508 6.20347 4.67420 6.60241 0.033005 0.017568 -0.000508 12.46944 4.67420 2.64101 -0.033005 0.017568 0.000508 12.98423 0.00000 7.70252 -0.039886 0.000000 0.015455 5.68868 0.00000 1.54091 0.039886 0.000000 -0.015455 12.00861 0.00000 8.97300 0.026411 0.000000 -0.033244 6.66430 0.00000 0.27043 -0.026411 0.000000 0.033244 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6798682672 eV energy without entropy= -690.6798682672 energy(sigma->0) = -690.67986827 d Force = 0.3367524E-02[ 0.294E-02, 0.379E-02] d Energy = 0.3379854E-02-0.123E-04 d Force =-0.1230472E+01[-0.123E+01,-0.123E+01] d Ewald =-0.7227475E+00-0.508E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003380 1 .order -0.003387 -0.003819 -0.002955 (g-gl).g = 0.213E-01 g.g = 0.213E-01 gl.gl = 0.165E-01 g(Force) = 0.200E-01 g(Stress)= 0.136E-02 ortho = 0.669E-04 gamma = 1.29099 trial = 0.17823 opt step = 0.71291 (harmonic = 0.78728) maximal distance =0.01062635 next E = -690.684924 (d E = -0.00844) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.6814903E-02 (-0.3564365E+00) number of electron 559.9999995 magnetization augmentation part 35.0529781 magnetization free energy = -0.677181344295E+03 energy without entropy= -0.677181344295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) :-0.7026515E-02 (-0.8349724E-02) number of electron 559.9999995 magnetization augmentation part 35.0590991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9570 0.9570 free energy = -0.677188370810E+03 energy without entropy= -0.677188370810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.4582746E-03 (-0.1732014E-03) number of electron 559.9999995 magnetization augmentation part 35.0602953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 1.0514 1.7341 free energy = -0.677187912536E+03 energy without entropy= -0.677187912536E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.3251109E-04 (-0.1262770E-03) number of electron 559.9999995 magnetization augmentation part 35.0602193 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3689 2.1560 0.9753 0.9753 free energy = -0.677187880025E+03 energy without entropy= -0.677187880025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9312 total energy-change (2. order) :-0.1098014E-04 (-0.1799534E-04) number of electron 559.9999995 magnetization augmentation part 35.0596327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3610 2.4288 1.1076 1.1076 0.8002 free energy = -0.677187891005E+03 energy without entropy= -0.677187891005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) :-0.5668990E-05 (-0.4574629E-05) number of electron 559.9999995 magnetization augmentation part 35.0596327 magnetization free energy = -0.677187896674E+03 energy without entropy= -0.677187896674E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7035 2 -34.7035 3 -34.5964 4 -34.5964 5 -34.3670 6 -34.3670 7 -34.3670 8 -34.3670 9 -38.2390 10 -38.6218 11 -38.3168 12 -38.3168 13 -38.4621 14 -38.4621 15 -38.4621 16 -38.4621 17 -94.6551 18 -94.6551 19 -94.6551 20 -94.6551 21 -94.4801 22 -94.4801 23 -94.4801 24 -94.4801 25 -93.4953 26 -93.4953 27 -92.9548 28 -92.9548 29 -92.6700 30 -92.6700 31 -92.6700 32 -92.6700 33 -74.1619 34 -74.1619 35 -74.1619 36 -74.1619 37 -74.2553 38 -74.2553 39 -74.2553 40 -74.2553 41 -74.1858 42 -74.1858 43 -74.1858 44 -74.1858 45 -74.2904 46 -74.2904 47 -74.2904 48 -74.2904 49 -74.2674 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0.106E-06 0.176E-03 ----------------------------------------------------------------------------------------------- -.170E-09 -.579E-10 0.831E-10 -.769E-12 -.214E-12 -.185E-12 -.276E-13 -.533E-14 0.178E-13 0.309E-11 -.161E-10 0.999E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28563 0.00000 3.96896 0.004875 0.000000 -0.001421 5.38385 0.00000 5.27046 -0.004875 0.000000 0.001421 2.97620 0.00000 8.41570 -0.003173 0.000000 0.012367 15.69328 0.00000 0.82372 0.003173 0.000000 -0.012367 22.59087 4.94745 7.80152 0.009978 0.003426 0.009503 15.54737 4.94745 1.43979 -0.009978 0.003426 -0.009503 5.81300 2.91500 1.43885 -0.009978 -0.003426 -0.009503 12.85649 2.91500 7.80058 0.009978 -0.003426 0.009503 9.33474 0.00000 4.61971 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.46755 3.93123 4.61924 -0.000000 0.000000 0.000000 14.20193 3.93123 4.62018 -0.000000 0.000000 0.000000 19.28094 3.96311 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12.46700 4.67867 2.64153 -0.062395 0.000085 -0.013904 12.98383 0.00000 7.70146 -0.007427 0.000000 -0.001818 5.68566 0.00000 1.53797 0.007427 0.000000 0.001818 12.00970 0.00000 8.97127 0.017337 0.000000 -0.025865 6.65979 0.00000 0.26816 -0.017337 0.000000 0.025865 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6849646836 eV energy without entropy= -690.6849646836 energy(sigma->0) = -690.68496468 d Force = 0.5061962E-02[ 0.130E-02, 0.882E-02] d Energy = 0.5096416E-02-0.345E-04 d Force =-0.3677854E+01[-0.367E+01,-0.369E+01] d Ewald =-0.2154051E+01-0.152E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1043501E-02 (-0.9716112E-01) number of electron 560.0000001 magnetization augmentation part 35.0596157 magnetization free energy = -0.677188934506E+03 energy without entropy= -0.677188934506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.1886248E-02 (-0.2372955E-02) number of electron 560.0000001 magnetization augmentation part 35.0626303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0258 1.0258 free energy = -0.677190820754E+03 energy without entropy= -0.677190820754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1850733E-03 (-0.7012796E-04) number of electron 560.0000001 magnetization augmentation part 35.0641550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4980 1.0563 1.9398 free energy = -0.677190635681E+03 energy without entropy= -0.677190635681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) : 0.1645829E-04 (-0.3859784E-04) number of electron 560.0000001 magnetization augmentation part 35.0641717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4283 2.3188 0.9830 0.9830 free energy = -0.677190619222E+03 energy without entropy= -0.677190619222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.2399829E-06 (-0.5794720E-05) number of electron 560.0000001 magnetization augmentation part 35.0641717 magnetization free energy = -0.677190618982E+03 energy without entropy= -0.677190618982E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7056 2 -34.7056 3 -34.5993 4 -34.5993 5 -34.3694 6 -34.3694 7 -34.3694 8 -34.3694 9 -38.2398 10 -38.6176 11 -38.3156 12 -38.3156 13 -38.4543 14 -38.4543 15 -38.4543 16 -38.4543 17 -94.6469 18 -94.6469 19 -94.6469 20 -94.6469 21 -94.4833 22 -94.4833 23 -94.4833 24 -94.4833 25 -93.4929 26 -93.4929 27 -92.9545 28 -92.9545 29 -92.6730 30 -92.6730 31 -92.6730 32 -92.6730 33 -74.1597 34 -74.1597 35 -74.1597 36 -74.1597 37 -74.2444 38 -74.2444 39 -74.2444 40 -74.2444 41 -74.1774 42 -74.1774 43 -74.1774 44 -74.1774 45 -74.2846 46 -74.2846 47 -74.2846 48 -74.2846 49 -74.2649 50 -74.2649 51 -74.2649 52 -74.2649 53 -74.1590 54 -74.1590 55 -74.1590 56 -74.1590 57 -74.2906 58 -74.2906 59 -74.2906 60 -74.2906 61 -73.8420 62 -73.8420 63 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1.73901 7.15340 -0.022033 -0.005836 0.028660 10.80906 1.73901 2.08494 0.022033 -0.005836 -0.028660 20.11720 2.24355 5.31168 -0.003016 0.004905 -0.035156 18.01695 2.24355 3.92725 0.003016 0.004905 0.035156 8.28346 5.61848 3.92696 0.003016 -0.004905 0.035156 10.38371 5.61848 5.31138 -0.003016 -0.004905 -0.035156 19.93367 1.64915 6.76506 -0.003614 0.001903 0.002183 18.20047 1.64915 2.47387 0.003614 0.001903 -0.002183 8.46698 6.21288 2.47358 0.003614 -0.001903 -0.002183 10.20018 6.21288 6.76476 -0.003614 -0.001903 0.002183 3.63756 1.96484 2.99448 0.007894 -0.010890 0.000106 15.02961 1.96484 6.24386 -0.007894 -0.010890 -0.000106 24.76310 5.89718 6.24415 -0.007894 0.010890 -0.000106 13.37105 5.89718 2.99477 0.007894 0.010890 0.000106 22.19808 3.18149 2.64216 -0.037453 -0.006609 -0.000125 15.93607 3.18149 6.59677 0.037453 -0.006609 0.000125 6.20258 4.68054 6.59647 0.037453 0.006609 0.000125 12.46459 4.68054 2.64187 -0.037453 0.006609 -0.000125 12.98306 0.00000 7.70158 0.017338 -0.000000 -0.011118 5.68411 0.00000 1.53675 -0.017338 -0.000000 0.011118 12.00998 0.00000 8.97087 0.013642 -0.000000 -0.001274 6.65719 0.00000 0.26746 -0.013642 -0.000000 0.001274 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6898351529 eV energy without entropy= -690.6898351529 energy(sigma->0) = -690.68983515 d Force = 0.4850135E-02[ 0.323E-02, 0.647E-02] d Energy = 0.4870469E-02-0.203E-04 d Force =-0.2641832E+01[-0.265E+01,-0.264E+01] d Ewald =-0.1808323E+01-0.834E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004870 1 .order -0.004868 -0.006542 -0.003195 (g-gl).g = 0.209E-01 g.g = 0.232E-01 gl.gl = 0.213E-01 g(Force) = 0.228E-01 g(Stress)= 0.411E-03 ortho = 0.231E-02 gamma = 0.97700 trial = 0.25675 opt step = 0.50183 (harmonic = 0.50183) maximal distance =0.00760653 next E = -690.691358 (d E = -0.00639) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.2112692E-02 (-0.8846501E-01) number of electron 560.0000006 magnetization augmentation part 35.0636750 magnetization free energy = -0.677188506530E+03 energy without entropy= -0.677188506530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.1736373E-02 (-0.2173653E-02) number of electron 560.0000006 magnetization augmentation part 35.0664931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0287 1.0287 free energy = -0.677190242903E+03 energy without entropy= -0.677190242903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1723593E-03 (-0.6221986E-04) number of electron 560.0000006 magnetization augmentation part 35.0679130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5027 1.0488 1.9566 free energy = -0.677190070544E+03 energy without entropy= -0.677190070544E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) : 0.1711119E-04 (-0.3572150E-04) number of electron 560.0000006 magnetization augmentation part 35.0679454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 2.3339 0.9856 0.9856 free energy = -0.677190053433E+03 energy without entropy= -0.677190053433E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.7291164E-06 (-0.5623404E-05) number of electron 560.0000006 magnetization augmentation part 35.0679454 magnetization free energy = -0.677190052704E+03 energy without entropy= -0.677190052704E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7080 2 -34.7080 3 -34.6032 4 -34.6032 5 -34.3729 6 -34.3729 7 -34.3729 8 -34.3729 9 -38.2394 10 -38.6134 11 -38.3145 12 -38.3145 13 -38.4458 14 -38.4458 15 -38.4458 16 -38.4458 17 -94.6394 18 -94.6394 19 -94.6394 20 -94.6394 21 -94.4855 22 -94.4855 23 -94.4855 24 -94.4855 25 -93.4912 26 -93.4912 27 -92.9540 28 -92.9540 29 -92.6765 30 -92.6765 31 -92.6765 32 -92.6765 33 -74.1565 34 -74.1565 35 -74.1565 36 -74.1565 37 -74.2328 38 -74.2328 39 -74.2328 40 -74.2328 41 -74.1700 42 -74.1700 43 -74.1700 44 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0.00000 291 7.4613 0.00000 292 7.5025 0.00000 293 7.5438 0.00000 294 7.6676 0.00000 295 7.6855 0.00000 296 7.7122 0.00000 297 7.7269 0.00000 298 7.8600 0.00000 299 7.9710 0.00000 300 8.0064 0.00000 301 8.0336 0.00000 302 8.0645 0.00000 303 8.0914 0.00000 304 8.1509 0.00000 305 8.2143 0.00000 306 8.2610 0.00000 307 8.3006 0.00000 308 8.3061 0.00000 309 8.3641 0.00000 310 8.4012 0.00000 311 8.4884 0.00000 312 8.5001 0.00000 313 8.5125 0.00000 314 8.5151 0.00000 315 8.5348 0.00000 316 8.5689 0.00000 317 8.5882 0.00000 318 8.5897 0.00000 319 8.6063 0.00000 320 8.6497 0.00000 321 8.6779 0.00000 322 8.7410 0.00000 323 8.7575 0.00000 324 8.8385 0.00000 325 8.8658 0.00000 326 8.9048 0.00000 327 8.9651 0.00000 328 8.9920 0.00000 329 8.9967 0.00000 330 9.0008 0.00000 331 9.0178 0.00000 332 9.0696 0.00000 333 9.1324 0.00000 334 9.1639 0.00000 335 9.1915 0.00000 336 9.2211 0.00000 337 9.2219 0.00000 338 9.2799 0.00000 339 9.2824 0.00000 340 9.3634 0.00000 341 9.3961 0.00000 342 9.4123 0.00000 343 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-0.012710 -0.013005 6.20267 4.68231 6.59512 0.014252 0.012710 -0.013005 12.46229 4.68231 2.64218 -0.014252 0.012710 0.013005 12.98233 0.00000 7.70170 0.041293 -0.000000 -0.020130 5.68263 0.00000 1.53560 -0.041293 0.000000 0.020130 12.01025 0.00000 8.97050 0.010095 0.000000 0.022304 6.65471 0.00000 0.26680 -0.010095 -0.000000 -0.022304 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6913023748 eV energy without entropy= -690.6913023748 energy(sigma->0) = -690.69130237 d Force = 0.1584524E-02[ 0.834E-04, 0.309E-02] d Energy = 0.1467222E-02 0.117E-03 d Force =-0.2528449E+01[-0.253E+01,-0.253E+01] d Ewald =-0.1733516E+01-0.795E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.2684629E-02 (-0.6544417E-01) number of electron 560.0000009 magnetization augmentation part 35.0674371 magnetization free energy = -0.677192738062E+03 energy without entropy= -0.677192738062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.1343750E-02 (-0.1549163E-02) number of electron 560.0000009 magnetization augmentation part 35.0641052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9322 0.9322 free energy = -0.677194081812E+03 energy without entropy= -0.677194081812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.9204657E-04 (-0.3404163E-04) number of electron 560.0000009 magnetization augmentation part 35.0634909 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5505 1.0339 2.0670 free energy = -0.677193989765E+03 energy without entropy= -0.677193989765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) : 0.3024070E-05 (-0.2643371E-04) number of electron 560.0000009 magnetization augmentation part 35.0639302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4131 2.2891 0.9752 0.9752 free energy = -0.677193986741E+03 energy without entropy= -0.677193986741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) : 0.7945637E-06 (-0.5087465E-05) number of electron 560.0000009 magnetization augmentation part 35.0639302 magnetization free energy = -0.677193985947E+03 energy without entropy= -0.677193985947E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7084 2 -34.7084 3 -34.6044 4 -34.6044 5 -34.3729 6 -34.3729 7 -34.3729 8 -34.3729 9 -38.2365 10 -38.6121 11 -38.3128 12 -38.3128 13 -38.4470 14 -38.4470 15 -38.4470 16 -38.4470 17 -94.6352 18 -94.6352 19 -94.6352 20 -94.6352 21 -94.4906 22 -94.4906 23 -94.4906 24 -94.4906 25 -93.4951 26 -93.4951 27 -92.9551 28 -92.9551 29 -92.6771 30 -92.6771 31 -92.6771 32 -92.6771 33 -74.1627 34 -74.1626 35 -74.1627 36 -74.1626 37 -74.2358 38 -74.2358 39 -74.2358 40 -74.2358 41 -74.1661 42 -74.1661 43 -74.1661 44 -74.1661 45 -74.2732 46 -74.2732 47 -74.2732 48 -74.2732 49 -74.2663 50 -74.2663 51 -74.2663 52 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----------------------------------------------------------------------------------------------- -.161E-09 -.934E-10 0.467E-10 -.799E-13 0.273E-12 -.284E-13 0.231E-13 0.355E-14 -.160E-13 -.149E-11 -.160E-10 -.235E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28358 0.00000 3.96850 -0.000309 0.000000 -0.002824 5.38154 0.00000 5.26919 0.000309 0.000000 0.002824 2.97587 0.00000 8.41907 0.003873 0.000000 0.009423 15.68925 0.00000 0.81862 -0.003873 0.000000 -0.009423 22.58801 4.94599 7.79837 -0.000806 0.008296 0.009837 15.54260 4.94599 1.43859 0.000806 0.008296 -0.009837 5.80985 2.91585 1.43895 0.000806 -0.008296 -0.009837 12.85526 2.91585 7.79874 -0.000806 -0.008296 0.009837 9.33256 0.00000 4.61885 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.46619 3.93092 4.61903 0.000000 0.000000 0.000000 14.19893 3.93092 4.61866 0.000000 0.000000 0.000000 19.27569 3.96163 2.31084 0.012371 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-0.000321 -0.012176 0.006787 20.09991 3.84975 8.52266 0.007075 0.010385 0.020462 18.03070 3.84975 0.71430 -0.007075 0.010385 -0.020462 8.29796 4.01209 0.71466 -0.007075 -0.010385 -0.020462 10.36716 4.01209 8.52303 0.007075 -0.010385 0.020462 20.56299 4.07392 3.89998 0.001331 -0.069824 -0.044559 17.56763 4.07392 5.33698 -0.001331 -0.069824 0.044559 7.83488 3.78792 5.33734 -0.001331 0.069824 0.044559 10.83024 3.78792 3.90035 0.001331 0.069824 -0.044559 20.37176 5.08104 6.08221 0.015364 0.026056 0.030219 17.75885 5.08104 3.15475 -0.015364 0.026056 -0.030219 8.02610 2.78080 3.15512 -0.015364 -0.026056 -0.030219 10.63901 2.78080 6.08258 0.015364 -0.026056 0.030219 20.50822 6.48721 4.08693 -0.003473 0.056903 0.024571 17.62239 6.48721 5.15003 0.003473 0.056903 -0.024571 7.88965 1.37463 5.15040 0.003473 -0.056903 -0.024571 10.77547 1.37463 4.08729 -0.003473 -0.056903 0.024571 20.05475 1.42703 8.70615 0.014480 -0.007077 0.007896 18.07586 1.42703 0.53081 -0.014480 -0.007077 -0.007896 8.34312 6.43481 0.53118 -0.014480 0.007077 -0.007896 10.32200 6.43481 8.70652 0.014480 0.007077 0.007896 20.83484 2.84178 1.47204 0.055162 -0.011532 -0.038371 17.29578 2.84178 7.76492 -0.055162 -0.011532 0.038371 7.56303 5.02007 7.76529 -0.055162 0.011532 0.038371 11.10209 5.02007 1.47241 0.055162 0.011532 -0.038371 22.43922 5.31257 4.85654 0.019966 0.011968 0.028410 15.69139 5.31257 4.38042 -0.019966 0.011968 -0.028410 5.95864 2.54928 4.38079 -0.019966 -0.011968 -0.028410 12.70648 2.54928 4.85691 0.019966 -0.011968 0.028410 3.37641 2.64533 0.09586 -0.010427 -0.018067 0.020058 15.28871 2.64533 9.14183 0.010427 -0.018067 -0.020058 25.02145 5.21651 9.14147 0.010427 0.018067 -0.020058 13.10916 5.21651 0.09549 -0.010427 0.018067 0.020058 0.75462 0.00000 1.93227 -0.026332 -0.000000 -0.021304 17.91050 0.00000 7.30542 0.026332 0.000000 0.021304 9.88396 0.00000 6.55604 -0.043987 0.000000 -0.021889 8.78116 0.00000 2.68165 0.043987 0.000000 0.021889 3.42619 2.73249 5.96078 0.019510 -0.013311 0.033768 15.23893 2.73249 3.27691 -0.019510 -0.013311 -0.033768 24.97168 5.12935 3.27655 -0.019510 0.013311 -0.033768 13.15893 5.12935 5.96041 0.019510 0.013311 0.033768 19.95379 5.70699 1.40992 0.021508 -0.012638 -0.006485 18.17683 5.70699 7.82704 -0.021508 -0.012638 0.006485 8.44408 2.15486 7.82740 -0.021508 0.012638 0.006485 10.22104 2.15486 1.41029 0.021508 0.012638 -0.006485 19.50891 2.20848 6.07345 0.023192 0.002524 -0.017530 18.62170 2.20848 3.16351 -0.023192 0.002524 0.017530 8.88896 5.65336 3.16388 -0.023192 -0.002524 0.017530 9.77616 5.65336 6.07381 0.023192 -0.002524 -0.017530 3.57914 2.94503 3.08848 -0.043716 0.007029 -0.008412 15.08598 2.94503 6.14921 0.043716 0.007029 0.008412 24.81872 4.91682 6.14885 0.043716 -0.007029 0.008412 13.31189 4.91682 3.08811 -0.043716 -0.007029 -0.008412 12.03347 0.00000 7.98937 -0.000576 -0.000000 -0.015393 6.63165 0.00000 1.24832 0.000576 0.000000 0.015393 1.72957 0.00000 2.06382 0.029864 0.000000 0.040001 16.93555 0.00000 7.17388 -0.029864 -0.000000 -0.040001 0.36984 0.00000 2.82543 -0.029195 0.000000 -0.007171 18.29528 0.00000 6.41227 0.029195 -0.000000 0.007171 10.75977 0.00000 7.03363 -0.020366 -0.000000 0.000339 7.90534 0.00000 2.20407 0.020366 0.000000 -0.000339 9.22264 0.00000 7.26606 0.026451 0.000000 0.001237 9.44248 0.00000 1.97163 -0.026451 0.000000 -0.001237 4.05564 2.40744 6.67925 0.023584 -0.004716 -0.021409 14.60948 2.40744 2.55844 -0.023584 -0.004716 0.021409 24.34223 5.45440 2.55808 -0.023584 0.004716 0.021409 13.78839 5.45440 6.67888 0.023584 0.004716 -0.021409 2.95560 1.91852 5.64310 -0.000435 0.003813 0.010138 15.70952 1.91852 3.59459 0.000435 0.003813 -0.010138 25.44226 5.94333 3.59423 0.000435 -0.003813 -0.010138 12.68835 5.94333 5.64274 -0.000435 -0.003813 0.010138 20.54754 5.46539 0.66684 -0.022103 -0.004457 -0.031001 17.58307 5.46539 8.57012 0.022103 -0.004457 0.031001 7.85033 2.39645 8.57049 0.022103 0.004457 0.031001 10.81479 2.39645 0.66720 -0.022103 0.004457 -0.031001 20.54486 6.12048 2.07860 0.014684 0.002583 -0.029333 17.58576 6.12048 7.15836 -0.014684 0.002583 0.029333 7.85301 1.74136 7.15873 -0.014684 -0.002583 0.029333 10.81211 1.74136 2.07897 0.014684 -0.002583 -0.029333 20.11515 2.24949 5.30904 -0.022943 0.001293 -0.010815 18.01546 2.24949 3.92792 0.022943 0.001293 0.010815 8.28271 5.61236 3.92829 0.022943 -0.001293 0.010815 10.38241 5.61236 5.30941 -0.022943 -0.001293 -0.010815 19.93400 1.64841 6.76087 -0.018081 0.019865 -0.018491 18.19661 1.64841 2.47609 0.018081 0.019865 0.018491 8.46386 6.21343 2.47646 0.018081 -0.019865 0.018491 10.20125 6.21343 6.76124 -0.018081 -0.019865 -0.018491 3.63793 1.96228 2.99572 0.007798 -0.017323 0.001266 15.02719 1.96228 6.24198 -0.007798 -0.017323 -0.001266 24.75993 5.89956 6.24161 -0.007798 0.017323 -0.001266 13.37068 5.89956 2.99535 0.007798 0.017323 0.001266 22.19408 3.17754 2.64297 -0.004583 -0.014579 0.016648 15.93653 3.17754 6.59399 0.004583 -0.014579 -0.016648 6.20378 4.68430 6.59436 0.004583 0.014579 -0.016648 12.46134 4.68430 2.64334 -0.004583 0.014579 0.016648 12.98378 0.00000 7.70243 0.025588 0.000000 -0.018294 5.68134 0.00000 1.53527 -0.025588 -0.000000 0.018294 12.01205 0.00000 8.97144 0.006870 -0.000000 0.018984 6.65307 0.00000 0.26625 -0.006870 0.000000 -0.018984 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6939399234 eV energy without entropy= -690.6939399234 energy(sigma->0) = -690.69393992 d Force = 0.2603565E-02[ 0.192E-02, 0.329E-02] d Energy = 0.2637549E-02-0.340E-04 d Force = 0.2746193E+00[ 0.273E+00, 0.276E+00] d Ewald =-0.4218904E+00 0.697E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002638 1 .order -0.002635 -0.003326 -0.001945 (g-gl).g = 0.154E-01 g.g = 0.110E-01 gl.gl = 0.232E-01 g(Force) = 0.105E-01 g(Stress)= 0.517E-03 ortho =-0.246E-03 gamma = 0.66226 trial = 0.30577 opt step = 0.73634 (harmonic = 0.73634) maximal distance =0.00762215 next E = -690.695307 (d E = -0.00400) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.7416363E-03 (-0.1297195E+00) number of electron 560.0000011 magnetization augmentation part 35.0641446 magnetization free energy = -0.677194728378E+03 energy without entropy= -0.677194728378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.2652744E-02 (-0.3062855E-02) number of electron 560.0000011 magnetization augmentation part 35.0596454 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9292 0.9292 free energy = -0.677197381122E+03 energy without entropy= -0.677197381122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1860956E-03 (-0.6670558E-04) number of electron 560.0000011 magnetization augmentation part 35.0588762 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5459 1.0381 2.0536 free energy = -0.677197195026E+03 energy without entropy= -0.677197195026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) : 0.9525509E-05 (-0.5180075E-04) number of electron 560.0000011 magnetization augmentation part 35.0594993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4161 2.2969 0.9757 0.9757 free energy = -0.677197185501E+03 energy without entropy= -0.677197185501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.9047071E-06 (-0.1000371E-04) number of electron 560.0000011 magnetization augmentation part 35.0596154 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3675 2.5199 1.0993 1.0993 0.7515 free energy = -0.677197184596E+03 energy without entropy= -0.677197184596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) : 0.9438299E-06 (-0.1803065E-05) number of electron 560.0000011 magnetization augmentation part 35.0596154 magnetization free energy = -0.677197183652E+03 energy without entropy= -0.677197183652E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7084 2 -34.7084 3 -34.6056 4 -34.6056 5 -34.3722 6 -34.3721 7 -34.3722 8 -34.3721 9 -38.2324 10 -38.6112 11 -38.3096 12 -38.3096 13 -38.4498 14 -38.4498 15 -38.4498 16 -38.4498 17 -94.6297 18 -94.6296 19 -94.6297 20 -94.6296 21 -94.4982 22 -94.4982 23 -94.4982 24 -94.4982 25 -93.5002 26 -93.5002 27 -92.9571 28 -92.9571 29 -92.6779 30 -92.6779 31 -92.6779 32 -92.6779 33 -74.1708 34 -74.1708 35 -74.1708 36 -74.1708 37 -74.2399 38 -74.2399 39 -74.2399 40 -74.2399 41 -74.1613 42 -74.1613 43 -74.1613 44 -74.1613 45 -74.2656 46 -74.2656 47 -74.2656 48 -74.2656 49 -74.2735 50 -74.2735 51 -74.2735 52 -74.2735 53 -74.1713 54 -74.1713 55 -74.1713 56 -74.1713 57 -74.2811 58 -74.2811 59 -74.2811 60 -74.2811 61 -73.8518 62 -73.8519 63 -73.8518 64 -73.8519 65 -74.6525 66 -74.6525 67 -74.1067 68 -74.1067 69 -74.5314 70 -74.5314 71 -74.5314 72 -74.5314 73 -74.7029 74 -74.7029 75 -74.7029 76 -74.7029 77 -74.8757 78 -74.8757 79 -74.8757 80 -74.8757 81 -74.5971 82 -74.5971 83 -74.5971 84 -74.5971 85 -74.5829 86 -74.5829 87 -38.1148 88 -38.1148 89 -38.4933 90 -38.4933 91 -37.3176 92 -37.3176 93 -38.2186 94 -38.2186 95 -37.6247 96 -37.6246 97 -37.6247 98 -37.6246 99 -38.0195 100 -38.0194 101 -38.0195 102 -38.0194 103 -38.1981 104 -38.1981 105 -38.1981 106 -38.1981 107 -38.2189 108 -38.2189 109 -38.2189 110 -38.2189 111 -38.5074 112 -38.5074 113 -38.5074 114 -38.5074 115 -38.3481 116 -38.3481 117 -38.3481 118 -38.3481 119 -38.1046 120 -38.1046 121 -38.1046 122 -38.1046 123 -37.8787 124 -37.8787 125 -37.8787 126 -37.8787 127 -38.0972 128 -38.0972 129 -38.1557 130 -38.1557 E-fermi : 0.3417 XC(G=0): -8.9371 alpha+bet : -8.3320 Fermi energy: 0.3416871619 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 102 -8.4034 2.00000 103 -7.7869 2.00000 104 -7.6587 2.00000 105 -7.4917 2.00000 106 -7.4770 2.00000 107 -7.3560 2.00000 108 -7.3174 2.00000 109 -7.2912 2.00000 110 -7.2781 2.00000 111 -7.2778 2.00000 112 -7.2331 2.00000 113 -7.1680 2.00000 114 -7.1511 2.00000 115 -7.0840 2.00000 116 -7.0694 2.00000 117 -7.0617 2.00000 118 -7.0524 2.00000 119 -7.0247 2.00000 120 -7.0087 2.00000 121 -6.9924 2.00000 122 -6.9154 2.00000 123 -6.9143 2.00000 124 -6.8110 2.00000 125 -6.7847 2.00000 126 -6.7662 2.00000 127 -6.6972 2.00000 128 -6.5420 2.00000 129 -6.5224 2.00000 130 -6.4896 2.00000 131 -6.4486 2.00000 132 -6.4393 2.00000 133 -6.3844 2.00000 134 -6.2873 2.00000 135 -6.2826 2.00000 136 -6.1452 2.00000 137 -6.1198 2.00000 138 -6.0671 2.00000 139 -6.0187 2.00000 140 -5.9834 2.00000 141 -5.9631 2.00000 142 -5.9315 2.00000 143 -5.8064 2.00000 144 -5.7957 2.00000 145 -5.7558 2.00000 146 -5.7466 2.00000 147 -5.5415 2.00000 148 -5.4984 2.00000 149 -4.9558 2.00000 150 -4.9325 2.00000 151 -4.7233 2.00000 152 -4.6728 2.00000 153 -4.6153 2.00000 154 -4.5629 2.00000 155 -4.5309 2.00000 156 -4.4676 2.00000 157 -4.4283 2.00000 158 -4.2988 2.00000 159 -4.2885 2.00000 160 -4.2574 2.00000 161 -4.2015 2.00000 162 -4.1560 2.00000 163 -4.0941 2.00000 164 -4.0620 2.00000 165 -4.0212 2.00000 166 -3.9895 2.00000 167 -3.9838 2.00000 168 -3.9628 2.00000 169 -3.5715 2.00000 170 -3.5656 2.00000 171 -3.5223 2.00000 172 -3.4544 2.00000 173 -3.3880 2.00000 174 -3.3566 2.00000 175 -3.3329 2.00000 176 -3.2228 2.00000 177 -3.2063 2.00000 178 -3.2058 2.00000 179 -3.1390 2.00000 180 -3.0399 2.00000 181 -3.0199 2.00000 182 -3.0196 2.00000 183 -3.0065 2.00000 184 -2.9725 2.00000 185 -2.9127 2.00000 186 -2.9103 2.00000 187 -2.9006 2.00000 188 -2.8831 2.00000 189 -2.8747 2.00000 190 -2.8419 2.00000 191 -2.7453 2.00000 192 -2.7420 2.00000 193 -2.7064 2.00000 194 -2.6615 2.00000 195 -2.6519 2.00000 196 -2.6310 2.00000 197 -2.6170 2.00000 198 -2.5950 2.00000 199 -2.5914 2.00000 200 -2.5501 2.00000 201 -2.4892 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1.53481 -0.003675 0.000000 0.015747 12.01458 0.00000 8.97276 0.002402 0.000000 0.014651 6.65077 0.00000 0.26548 -0.002402 0.000000 -0.014651 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6952968834 eV energy without entropy= -690.6952968834 energy(sigma->0) = -690.69529688 d Force = 0.1319126E-02[-0.663E-04, 0.270E-02] d Energy = 0.1356960E-02-0.378E-04 d Force = 0.3805616E+00[ 0.377E+00, 0.384E+00] d Ewald =-0.6001997E+00 0.981E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.3063282E-02 (-0.3915556E-01) number of electron 560.0000011 magnetization augmentation part 35.0619205 magnetization free energy = -0.677200247878E+03 energy without entropy= -0.677200247878E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.8031016E-03 (-0.8862929E-03) number of electron 560.0000011 magnetization augmentation part 35.0595822 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8936 0.8936 free energy = -0.677201050980E+03 energy without entropy= -0.677201050980E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.3843489E-04 (-0.1450591E-04) number of electron 560.0000011 magnetization augmentation part 35.0589845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 1.0552 1.8818 free energy = -0.677201012545E+03 energy without entropy= -0.677201012545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.2979832E-05 (-0.1280473E-04) number of electron 560.0000011 magnetization augmentation part 35.0593142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3769 2.1864 1.0517 0.8927 free energy = -0.677201009565E+03 energy without entropy= -0.677201009565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6848 total energy-change (2. order) :-0.9731375E-06 (-0.1856067E-05) number of electron 560.0000011 magnetization augmentation part 35.0593142 magnetization free energy = -0.677201010538E+03 energy without entropy= -0.677201010538E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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----------------------------------------------------------------------------------- 13.28400 0.00000 3.96974 -0.003999 -0.000000 -0.002770 5.38113 0.00000 5.26935 0.003999 -0.000000 0.002770 2.97691 0.00000 8.42226 0.009378 -0.000000 0.007709 15.68821 0.00000 0.81684 -0.009378 -0.000000 -0.007709 22.58919 4.94604 7.79951 -0.004727 0.008422 0.011412 15.54124 4.94604 1.43926 0.004727 0.008422 -0.011412 5.80859 2.91656 1.43942 0.004727 -0.008422 -0.011412 12.85654 2.91656 7.79967 -0.004727 -0.008422 0.011412 9.33256 0.00000 4.61955 -0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.000000 4.46624 3.93130 4.61963 -0.000000 -0.000000 0.000000 14.19889 3.93130 4.61947 -0.000000 -0.000000 0.000000 19.27487 3.96156 2.31154 0.009543 0.016871 0.012645 18.85556 3.96156 6.92723 -0.009543 0.016871 -0.012645 9.12291 3.90104 6.92739 -0.009543 -0.016871 -0.012645 9.54222 3.90104 2.31170 0.009543 -0.016871 0.012645 20.95696 5.22758 4.74112 -0.002171 0.023325 0.006259 17.17346 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0.034098 20.56247 4.07554 3.90112 -0.021192 -0.099991 -0.062398 17.56796 4.07554 5.33766 0.021192 -0.099991 0.062398 7.83531 3.78707 5.33782 0.021192 0.099991 0.062398 10.82982 3.78707 3.90128 -0.021192 0.099991 -0.062398 20.37312 5.08195 6.08403 -0.007688 0.004649 0.052355 17.75731 5.08195 3.15474 0.007688 0.004649 -0.052355 8.02466 2.78065 3.15490 0.007688 -0.004649 -0.052355 10.64047 2.78065 6.08419 -0.007688 -0.004649 0.052355 20.50848 6.48831 4.09075 -0.014445 0.071192 0.001482 17.62195 6.48831 5.14803 0.014445 0.071192 -0.001482 7.88930 1.37429 5.14818 0.014445 -0.071192 -0.001482 10.77583 1.37429 4.09091 -0.014445 -0.071192 0.001482 20.05452 1.42555 8.70787 0.032525 0.035938 0.033675 18.07590 1.42555 0.53090 -0.032525 0.035938 -0.033675 8.34325 6.43705 0.53106 -0.032525 -0.035938 -0.033675 10.32187 6.43705 8.70803 0.032525 -0.035938 0.033675 20.83494 2.84213 1.47439 0.050488 -0.024559 -0.060938 17.29549 2.84213 7.76438 -0.050488 -0.024559 0.060938 7.56284 5.02047 7.76454 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5.70578 7.82848 -0.040940 -0.019187 0.035452 8.44639 2.15682 7.82864 -0.040940 0.019187 0.035452 10.21874 2.15682 1.41045 0.040940 0.019187 -0.035452 19.50890 2.20969 6.07281 0.026491 -0.002912 -0.000541 18.62152 2.20969 3.16597 -0.026491 -0.002912 0.000541 8.88887 5.65291 3.16612 -0.026491 0.002912 0.000541 9.77625 5.65291 6.07297 0.026491 0.002912 -0.000541 3.57774 2.94289 3.09064 -0.035475 -0.023400 -0.002921 15.08738 2.94289 6.14846 0.035475 -0.023400 0.002921 24.82003 4.91971 6.14830 0.035475 0.023400 0.002921 13.31039 4.91971 3.09048 -0.035475 0.023400 -0.002921 12.03592 0.00000 7.99135 0.027003 -0.000000 -0.008453 6.62920 0.00000 1.24775 -0.027003 -0.000000 0.008453 1.72610 0.00000 2.06784 -0.056618 -0.000000 0.025169 16.93902 0.00000 7.17125 0.056618 -0.000000 -0.025169 0.36420 0.00000 2.82848 -0.017667 -0.000000 -0.044554 18.30092 0.00000 6.41061 0.017667 -0.000000 0.044554 10.75889 0.00000 7.03628 -0.025404 -0.000000 -0.005597 7.90624 0.00000 2.20281 0.025404 -0.000000 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-0.015583 -0.003750 -0.014323 18.01608 2.25564 3.93061 0.015583 -0.003750 0.014323 8.28343 5.60696 3.93077 0.015583 0.003750 0.014323 10.38170 5.60696 5.30832 -0.015583 0.003750 -0.014323 19.93582 1.64830 6.75844 -0.022771 0.028879 -0.033232 18.19461 1.64830 2.48034 0.022771 0.028879 0.033232 8.46196 6.21430 2.48050 0.022771 -0.028879 0.033232 10.20317 6.21430 6.75860 -0.022771 -0.028879 -0.033232 3.63901 1.95943 2.99740 0.002121 0.019287 0.003512 15.02612 1.95943 6.24170 -0.002121 0.019287 -0.003512 24.75877 5.90317 6.24154 -0.002121 -0.019287 -0.003512 13.37166 5.90317 2.99724 0.002121 -0.019287 0.003512 22.19165 3.17369 2.64622 -0.001429 -0.014578 0.015275 15.93878 3.17369 6.59256 0.001429 -0.014578 -0.015275 6.20613 4.68891 6.59272 0.001429 0.014578 -0.015275 12.45900 4.68891 2.64638 -0.001429 0.014578 0.015275 12.98675 0.00000 7.70425 -0.000503 -0.000000 -0.016517 5.67838 0.00000 1.53484 0.000503 -0.000000 0.016517 12.01584 0.00000 8.97393 0.000580 -0.000000 0.001399 6.64928 0.00000 0.26516 -0.000580 -0.000000 -0.001399 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.6979524909 eV energy without entropy= -690.6979524909 energy(sigma->0) = -690.69795249 d Force = 0.2563651E-02[ 0.237E-02, 0.275E-02] d Energy = 0.2655607E-02-0.920E-04 d Force = 0.3357321E+00[ 0.336E+00, 0.335E+00] d Ewald =-0.2428901E+00 0.579E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002656 1 .order -0.002631 -0.002832 -0.002430 (g-gl).g = 0.171E-01 g.g = 0.190E-01 gl.gl = 0.110E-01 g(Force) = 0.185E-01 g(Stress)= 0.513E-03 ortho =-0.146E-03 gamma = 1.55285 trial = 0.15058 opt step = 0.60233 (harmonic = 1.05913) maximal distance =0.01096104 next E = -690.705258 (d E = -0.00996) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.2378191E-02 (-0.3518374E+00) number of electron 560.0000010 magnetization augmentation part 35.0664254 magnetization free energy = -0.677203387756E+03 energy without entropy= -0.677203387756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.7178797E-02 (-0.7926328E-02) number of electron 560.0000010 magnetization augmentation part 35.0593187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8944 0.8944 free energy = -0.677210566553E+03 energy without entropy= -0.677210566553E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.3523658E-03 (-0.1297189E-03) number of electron 560.0000010 magnetization augmentation part 35.0572109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 1.0551 1.8838 free energy = -0.677210214187E+03 energy without entropy= -0.677210214187E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.2825527E-04 (-0.1157128E-03) number of electron 560.0000010 magnetization augmentation part 35.0580931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3781 2.1829 1.0535 0.8979 free energy = -0.677210185932E+03 energy without entropy= -0.677210185932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.1367150E-04 (-0.1795182E-04) number of electron 560.0000010 magnetization augmentation part 35.0583494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 2.4663 1.1226 1.1226 0.8135 free energy = -0.677210199604E+03 energy without entropy= -0.677210199604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7680 total energy-change (2. order) :-0.9024734E-06 (-0.3626354E-05) number of electron 560.0000010 magnetization augmentation part 35.0583494 magnetization free energy = -0.677210200506E+03 energy without entropy= -0.677210200506E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7115 2 -34.7115 3 -34.6079 4 -34.6079 5 -34.3760 6 -34.3760 7 -34.3760 8 -34.3760 9 -38.2265 10 -38.6063 11 -38.3107 12 -38.3107 13 -38.4511 14 -38.4511 15 -38.4511 16 -38.4511 17 -94.6353 18 -94.6353 19 -94.6353 20 -94.6353 21 -94.4969 22 -94.4969 23 -94.4969 24 -94.4969 25 -93.5076 26 -93.5076 27 -92.9563 28 -92.9563 29 -92.6800 30 -92.6800 31 -92.6800 32 -92.6800 33 -74.1652 34 -74.1652 35 -74.1652 36 -74.1652 37 -74.2436 38 -74.2436 39 -74.2436 40 -74.2436 41 -74.1700 42 -74.1700 43 -74.1700 44 -74.1700 45 -74.2706 46 -74.2706 47 -74.2706 48 -74.2706 49 -74.2715 50 -74.2715 51 -74.2715 52 -74.2715 53 -74.1719 54 -74.1719 55 -74.1719 56 -74.1719 57 -74.2784 58 -74.2784 59 -74.2784 60 -74.2784 61 -73.8552 62 -73.8552 63 -73.8552 64 -73.8552 65 -74.6507 66 -74.6507 67 -74.1090 68 -74.1090 69 -74.5345 70 -74.5345 71 -74.5345 72 -74.5345 73 -74.7087 74 -74.7087 75 -74.7087 76 -74.7087 77 -74.8848 78 -74.8848 79 -74.8848 80 -74.8848 81 -74.5906 82 -74.5906 83 -74.5906 84 -74.5906 85 -74.5801 86 -74.5801 87 -38.0985 88 -38.0985 89 -38.4888 90 -38.4888 91 -37.3117 92 -37.3117 93 -38.2347 94 -38.2347 95 -37.6346 96 -37.6346 97 -37.6346 98 -37.6346 99 -38.0219 100 -38.0219 101 -38.0219 102 -38.0219 103 -38.2125 104 -38.2126 105 -38.2125 106 -38.2126 107 -38.2240 108 -38.2239 109 -38.2240 110 -38.2239 111 -38.5258 112 -38.5258 113 -38.5258 114 -38.5258 115 -38.3681 116 -38.3680 117 -38.3681 118 -38.3680 119 -38.0885 120 -38.0885 121 -38.0885 122 -38.0885 123 -37.8868 124 -37.8868 125 -37.8868 126 -37.8868 127 -38.0965 128 -38.0965 129 -38.1359 130 -38.1359 E-fermi : 0.3312 XC(G=0): -8.9357 alpha+bet : -8.3298 Fermi energy: 0.3311629910 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4537 2.00000 2 -27.4537 2.00000 3 -27.3584 2.00000 4 -27.3583 2.00000 5 -27.1264 2.00000 6 -27.1262 2.00000 7 -27.1195 2.00000 8 -27.1192 2.00000 9 -23.1985 2.00000 10 -23.1871 2.00000 11 -23.1302 2.00000 12 -23.1266 2.00000 13 -22.9808 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7035914743 eV energy without entropy= -690.7035914743 energy(sigma->0) = -690.70359147 d Force = 0.5492041E-02[ 0.386E-02, 0.712E-02] d Energy = 0.5638983E-02-0.147E-03 d Force = 0.1015009E+01[ 0.102E+01, 0.101E+01] d Ewald =-0.7205603E+00 0.174E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1914934E-01 (-0.1407932E+01) number of electron 560.0000001 magnetization augmentation part 35.0727620 magnetization free energy = -0.677191050266E+03 energy without entropy= -0.677191050266E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.2877054E-01 (-0.3168083E-01) number of electron 560.0000001 magnetization augmentation part 35.0587422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8929 0.8929 free energy = -0.677219820803E+03 energy without entropy= -0.677219820803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1401749E-02 (-0.5213158E-03) number of electron 560.0000000 magnetization augmentation part 35.0537325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 1.0572 1.8781 free energy = -0.677218419053E+03 energy without entropy= -0.677218419053E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1168792E-03 (-0.4565434E-03) number of electron 560.0000000 magnetization augmentation part 35.0552269 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3806 2.1890 1.0547 0.8980 free energy = -0.677218302174E+03 energy without entropy= -0.677218302174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.6349211E-04 (-0.7157037E-04) number of electron 560.0000000 magnetization augmentation part 35.0557703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3839 2.4731 1.1254 1.1254 0.8114 free energy = -0.677218365666E+03 energy without entropy= -0.677218365666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.6458315E-05 (-0.1452034E-04) number of electron 560.0000000 magnetization augmentation part 35.0554023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2932 2.4748 1.1767 1.1767 0.8189 0.8189 free energy = -0.677218372124E+03 energy without entropy= -0.677218372124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5856 total energy-change (2. order) : 0.6606075E-05 (-0.1224767E-05) number of electron 560.0000000 magnetization augmentation part 35.0554023 magnetization free energy = -0.677218365518E+03 energy without entropy= -0.677218365518E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7173 2 -34.7173 3 -34.6109 4 -34.6109 5 -34.3821 6 -34.3820 7 -34.3821 8 -34.3820 9 -38.2193 10 -38.5972 11 -38.3134 12 -38.3134 13 -38.4524 14 -38.4524 15 -38.4524 16 -38.4524 17 -94.6436 18 -94.6436 19 -94.6436 20 -94.6436 21 -94.4950 22 -94.4950 23 -94.4950 24 -94.4950 25 -93.5188 26 -93.5188 27 -92.9550 28 -92.9550 29 -92.6839 30 -92.6839 31 -92.6839 32 -92.6839 33 -74.1567 34 -74.1567 35 -74.1567 36 -74.1567 37 -74.2478 38 -74.2478 39 -74.2478 40 -74.2478 41 -74.1829 42 -74.1829 43 -74.1829 44 -74.1829 45 -74.2789 46 -74.2789 47 -74.2789 48 -74.2789 49 -74.2674 50 -74.2674 51 -74.2674 52 -74.2674 53 -74.1724 54 -74.1724 55 -74.1724 56 -74.1724 57 -74.2758 58 -74.2758 59 -74.2758 60 -74.2758 61 -73.8608 62 -73.8608 63 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-0.102601 -0.007145 -0.045338 12.99519 0.00000 7.71156 -0.034250 0.000000 -0.024066 5.66800 0.00000 1.53515 0.034250 0.000000 0.024066 12.02725 0.00000 8.98442 -0.016161 0.000000 -0.113764 6.63594 0.00000 0.26229 0.016161 0.000000 0.113764 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7045011026 eV energy without entropy= -690.7045011026 energy(sigma->0) = -690.70450110 d Force = 0.1242515E-02[-0.524E-02, 0.773E-02] d Energy = 0.9096283E-03 0.333E-03 d Force = 0.2065416E+01[ 0.209E+01, 0.204E+01] d Ewald =-0.1404076E+01 0.347E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.7419175E-02 (-0.2835707E+00) number of electron 560.0000005 magnetization augmentation part 35.0503742 magnetization free energy = -0.677210952949E+03 energy without entropy= -0.677210952949E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.5722231E-02 (-0.6372678E-02) number of electron 560.0000005 magnetization augmentation part 35.0569829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8920 0.8920 free energy = -0.677216675180E+03 energy without entropy= -0.677216675180E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.2941706E-03 (-0.1039501E-03) number of electron 560.0000005 magnetization augmentation part 35.0582824 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4730 1.0520 1.8941 free energy = -0.677216381009E+03 energy without entropy= -0.677216381009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.2899231E-04 (-0.9666754E-04) number of electron 560.0000005 magnetization augmentation part 35.0572774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3676 2.1706 1.0530 0.8791 free energy = -0.677216352017E+03 energy without entropy= -0.677216352017E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.1354742E-04 (-0.1489625E-04) number of electron 560.0000005 magnetization augmentation part 35.0570927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3721 2.4437 1.1138 1.1138 0.8170 free energy = -0.677216365565E+03 energy without entropy= -0.677216365565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) :-0.3141758E-05 (-0.3007871E-05) number of electron 560.0000005 magnetization augmentation part 35.0570927 magnetization free energy = -0.677216368706E+03 energy without entropy= -0.677216368706E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7152 2 -34.7152 3 -34.6094 4 -34.6094 5 -34.3797 6 -34.3797 7 -34.3797 8 -34.3797 9 -38.2226 10 -38.6000 11 -38.3121 12 -38.3120 13 -38.4519 14 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6.21610 6.75280 0.014328 0.006984 -0.004275 3.64143 1.95364 3.00164 -0.017364 0.084823 0.004120 15.02234 1.95364 6.24278 0.017364 0.084823 -0.004120 24.75345 5.91177 6.24432 0.017364 -0.084823 -0.004120 13.37253 5.91177 3.00319 -0.017364 -0.084823 0.004120 22.18383 3.16510 2.65686 -0.071978 0.000526 -0.027143 15.94214 3.16510 6.59065 0.071978 0.000526 0.027143 6.21104 4.70031 6.58911 0.071978 -0.000526 0.027143 12.45273 4.70031 2.65532 -0.071978 -0.000526 -0.027143 12.99266 0.00000 7.70937 -0.024351 0.000000 -0.021673 5.67111 0.00000 1.53505 0.024351 0.000000 0.021673 12.02384 0.00000 8.98128 -0.010865 0.000000 -0.079586 6.63994 0.00000 0.26315 0.010865 0.000000 0.079586 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7057873322 eV energy without entropy= -690.7057873322 energy(sigma->0) = -690.70578733 d Force = 0.9820605E-03[-0.390E-03, 0.235E-02] d Energy = 0.1286230E-02-0.304E-03 d Force =-0.9320751E+00[-0.927E+00,-0.937E+00] d Ewald = 0.6254567E+00-0.156E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.3170431E-02 (-0.7611683E-01) number of electron 560.0000003 magnetization augmentation part 35.0603716 magnetization free energy = -0.677219535995E+03 energy without entropy= -0.677219535995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) :-0.1515919E-02 (-0.1680868E-02) number of electron 560.0000003 magnetization augmentation part 35.0584771 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8582 0.8582 free energy = -0.677221051914E+03 energy without entropy= -0.677221051914E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.8380959E-04 (-0.2739313E-04) number of electron 560.0000003 magnetization augmentation part 35.0584285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5834 1.0230 2.1437 free energy = -0.677220968104E+03 energy without entropy= -0.677220968104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.1228156E-04 (-0.2939416E-04) number of electron 560.0000003 magnetization augmentation part 35.0591970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 2.2807 0.9952 0.8418 free energy = -0.677220955823E+03 energy without entropy= -0.677220955823E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.8851785E-06 (-0.5037374E-05) number of electron 560.0000003 magnetization augmentation part 35.0591970 magnetization free energy = -0.677220956708E+03 energy without entropy= -0.677220956708E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7152 2 -34.7152 3 -34.6095 4 -34.6095 5 -34.3800 6 -34.3800 7 -34.3800 8 -34.3800 9 -38.2188 10 -38.6049 11 -38.3124 12 -38.3124 13 -38.4521 14 -38.4521 15 -38.4521 16 -38.4521 17 -94.6412 18 -94.6411 19 -94.6412 20 -94.6411 21 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3.64181 1.95281 3.00250 -0.016525 0.051676 0.001218 15.02157 1.95281 6.24264 0.016525 0.051676 -0.001218 24.75236 5.91280 6.24438 0.016525 -0.051676 -0.001218 13.37261 5.91280 3.00424 -0.016525 -0.051676 0.001218 22.18167 3.16304 2.65859 -0.045849 -0.007937 -0.016829 15.94329 3.16304 6.59003 0.045849 -0.007937 0.016829 6.21250 4.70257 6.58829 0.045849 0.007937 0.016829 12.45088 4.70257 2.65685 -0.045849 0.007937 -0.016829 12.99372 0.00000 7.71002 -0.019227 -0.000000 -0.022666 5.66966 0.00000 1.53512 0.019227 -0.000000 0.022666 12.02541 0.00000 8.98204 -0.011062 -0.000000 -0.061755 6.63797 0.00000 0.26310 0.011062 -0.000000 0.061755 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7092367741 eV energy without entropy= -690.7092367741 energy(sigma->0) = -690.70923677 d Force = 0.3498018E-02[ 0.287E-02, 0.412E-02] d Energy = 0.3449442E-02 0.486E-04 d Force =-0.8807568E+00[-0.880E+00,-0.881E+00] d Ewald =-0.1154275E+01 0.274E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003449 1 .order -0.003444 -0.004070 -0.002818 (g-gl).g = 0.295E-01 g.g = 0.296E-01 gl.gl = 0.190E-01 g(Force) = 0.290E-01 g(Stress)= 0.552E-03 ortho = 0.348E-03 gamma = 1.54905 trial = 0.13506 opt step = 0.43914 (harmonic = 0.43914) maximal distance =0.01222494 next E = -690.712404 (d E = -0.00662) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1508204E-02 (-0.3865602E+00) number of electron 559.9999998 magnetization augmentation part 35.0660817 magnetization free energy = -0.677219447619E+03 energy without entropy= -0.677219447619E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) :-0.7844713E-02 (-0.8637404E-02) number of electron 559.9999998 magnetization augmentation part 35.0620143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8692 0.8692 free energy = -0.677227292332E+03 energy without entropy= -0.677227292332E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.3840857E-03 (-0.1389520E-03) number of electron 559.9999998 magnetization augmentation part 35.0618253 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5899 1.0224 2.1573 free energy = -0.677226908246E+03 energy without entropy= -0.677226908246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.3525635E-04 (-0.1420470E-03) number of electron 559.9999998 magnetization augmentation part 35.0634868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3802 2.2897 0.9923 0.8587 free energy = -0.677226872990E+03 energy without entropy= -0.677226872990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.6714712E-05 (-0.2442271E-04) number of electron 559.9999998 magnetization augmentation part 35.0631910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3330 2.5158 1.0236 1.0236 0.7690 free energy = -0.677226879705E+03 energy without entropy= -0.677226879705E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8064 total energy-change (2. order) : 0.2424385E-05 (-0.4470807E-05) number of electron 559.9999998 magnetization augmentation part 35.0631910 magnetization free energy = -0.677226877280E+03 energy without entropy= -0.677226877280E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7156 2 -34.7156 3 -34.6094 4 -34.6094 5 -34.3811 6 -34.3811 7 -34.3811 8 -34.3811 9 -38.2099 10 -38.6150 11 -38.3129 12 -38.3129 13 -38.4526 14 -38.4526 15 -38.4526 16 -38.4526 17 -94.6436 18 -94.6436 19 -94.6436 20 -94.6436 21 -94.4913 22 -94.4913 23 -94.4913 24 -94.4913 25 -93.5005 26 -93.5005 27 -92.9535 28 -92.9535 29 -92.6876 30 -92.6876 31 -92.6876 32 -92.6876 33 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0.00000 284 6.7861 0.00000 285 6.8794 0.00000 286 7.0906 0.00000 287 7.1216 0.00000 288 7.1442 0.00000 289 7.3193 0.00000 290 7.3637 0.00000 291 7.4689 0.00000 292 7.4989 0.00000 293 7.5410 0.00000 294 7.6543 0.00000 295 7.6762 0.00000 296 7.7006 0.00000 297 7.7246 0.00000 298 7.8433 0.00000 299 7.9688 0.00000 300 7.9987 0.00000 301 8.0153 0.00000 302 8.0476 0.00000 303 8.0831 0.00000 304 8.1751 0.00000 305 8.2090 0.00000 306 8.2597 0.00000 307 8.2822 0.00000 308 8.2942 0.00000 309 8.3662 0.00000 310 8.4094 0.00000 311 8.4810 0.00000 312 8.4974 0.00000 313 8.4975 0.00000 314 8.5014 0.00000 315 8.5030 0.00000 316 8.5608 0.00000 317 8.5722 0.00000 318 8.5830 0.00000 319 8.5953 0.00000 320 8.6518 0.00000 321 8.6518 0.00000 322 8.7313 0.00000 323 8.7737 0.00000 324 8.8426 0.00000 325 8.8480 0.00000 326 8.9051 0.00000 327 8.9497 0.00000 328 8.9682 0.00000 329 8.9733 0.00000 330 8.9942 0.00000 331 9.0024 0.00000 332 9.0752 0.00000 333 9.1155 0.00000 334 9.1458 0.00000 335 9.1723 0.00000 336 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5.91511 6.24450 0.014509 0.023492 0.005520 13.37277 5.91511 3.00662 -0.014509 0.023492 -0.005520 22.17681 3.15840 2.66249 0.011922 -0.027046 0.005769 15.94588 3.15840 6.58863 -0.011922 -0.027046 -0.005769 6.21578 4.70765 6.58643 -0.011922 0.027046 -0.005769 12.44671 4.70765 2.66030 0.011922 0.027046 0.005769 12.99609 0.00000 7.71147 -0.006679 0.000000 -0.024853 5.66639 0.00000 1.53527 0.006679 0.000000 0.024853 12.02895 0.00000 8.98374 -0.011048 0.000000 -0.020147 6.63353 0.00000 0.26299 0.011048 0.000000 0.020147 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7125775218 eV energy without entropy= -690.7125775218 energy(sigma->0) = -690.71257752 d Force = 0.3424895E-02[ 0.383E-03, 0.647E-02] d Energy = 0.3340748E-02 0.841E-04 d Force =-0.1979923E+01[-0.198E+01,-0.198E+01] d Ewald =-0.2595605E+01 0.616E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) :-0.2314491E-02 (-0.3730150E-01) number of electron 559.9999997 magnetization augmentation part 35.0638595 magnetization free energy = -0.677229194196E+03 energy without entropy= -0.677229194196E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) :-0.7486457E-03 (-0.8284940E-03) number of electron 559.9999997 magnetization augmentation part 35.0632294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9145 0.9145 free energy = -0.677229942842E+03 energy without entropy= -0.677229942842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.3537462E-04 (-0.1470159E-04) number of electron 559.9999997 magnetization augmentation part 35.0638991 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5002 1.0426 1.9578 free energy = -0.677229907467E+03 energy without entropy= -0.677229907467E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.2684756E-06 (-0.1221768E-04) number of electron 559.9999997 magnetization augmentation part 35.0644178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3982 2.2808 0.9570 0.9570 free energy = -0.677229907198E+03 energy without entropy= -0.677229907198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7072 total energy-change (2. order) :-0.7350027E-06 (-0.1948308E-05) number of electron 559.9999997 magnetization augmentation part 35.0644178 magnetization free energy = -0.677229907933E+03 energy without entropy= -0.677229907933E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7150 2 -34.7150 3 -34.6082 4 -34.6082 5 -34.3814 6 -34.3814 7 -34.3814 8 -34.3814 9 -38.2094 10 -38.6160 11 -38.3097 12 -38.3097 13 -38.4538 14 -38.4538 15 -38.4538 16 -38.4538 17 -94.6404 18 -94.6404 19 -94.6404 20 -94.6404 21 -94.4921 22 -94.4921 23 -94.4921 24 -94.4921 25 -93.5010 26 -93.5010 27 -92.9544 28 -92.9544 29 -92.6892 30 -92.6892 31 -92.6892 32 -92.6892 33 -74.1749 34 -74.1749 35 -74.1749 36 -74.1749 37 -74.2621 38 -74.2621 39 -74.2621 40 -74.2621 41 -74.1625 42 -74.1625 43 -74.1625 44 -74.1625 45 -74.2679 46 -74.2679 47 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-0.025223 0.010836 15.94730 3.15672 6.58777 -0.021078 -0.025223 -0.010836 6.21694 4.70935 6.58542 -0.021078 0.025223 -0.010836 12.44617 4.70935 2.66124 0.021078 0.025223 0.010836 12.99736 0.00000 7.71120 -0.000222 -0.000000 -0.024904 5.66576 0.00000 1.53546 0.000222 -0.000000 0.024904 12.03048 0.00000 8.98351 -0.010039 -0.000000 -0.003339 6.63264 0.00000 0.26315 0.010039 -0.000000 0.003339 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7150783139 eV energy without entropy= -690.7150783139 energy(sigma->0) = -690.71507831 d Force = 0.2448193E-02[ 0.219E-02, 0.271E-02] d Energy = 0.2500792E-02-0.526E-04 d Force =-0.1320271E+01[-0.132E+01,-0.132E+01] d Ewald =-0.1183239E+01-0.137E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002501 1 .order -0.002492 -0.002759 -0.002224 (g-gl).g = 0.136E-01 g.g = 0.137E-01 gl.gl = 0.296E-01 g(Force) = 0.132E-01 g(Stress)= 0.457E-03 ortho = 0.849E-03 gamma = 0.45997 trial = 0.19587 opt step = 0.78350 (harmonic = 1.01054) maximal distance =0.01033226 next E = -690.719695 (d E = -0.00712) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.2305970E-03 (-0.3348485E+00) number of electron 559.9999993 magnetization augmentation part 35.0673396 magnetization free energy = -0.677229676601E+03 energy without entropy= -0.677229676601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.6603372E-02 (-0.7340869E-02) number of electron 559.9999992 magnetization augmentation part 35.0654406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9182 0.9182 free energy = -0.677236279974E+03 energy without entropy= -0.677236279974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.3484230E-03 (-0.1292545E-03) number of electron 559.9999992 magnetization augmentation part 35.0671959 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5030 1.0457 1.9602 free energy = -0.677235931551E+03 energy without entropy= -0.677235931551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1313537E-04 (-0.1105273E-03) number of electron 559.9999992 magnetization augmentation part 35.0686641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 2.2817 0.9632 0.9632 free energy = -0.677235918415E+03 energy without entropy= -0.677235918415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.9229436E-05 (-0.1862162E-04) number of electron 559.9999992 magnetization augmentation part 35.0680263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3583 2.4451 1.0855 1.0855 0.8170 free energy = -0.677235927645E+03 energy without entropy= -0.677235927645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.5467955E-06 (-0.4025079E-05) number of electron 559.9999992 magnetization augmentation part 35.0680263 magnetization free energy = -0.677235928192E+03 energy without entropy= -0.677235928192E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7133 2 -34.7133 3 -34.6048 4 -34.6048 5 -34.3826 6 -34.3826 7 -34.3826 8 -34.3826 9 -38.2082 10 -38.6195 11 -38.3003 12 -38.3003 13 -38.4563 14 -38.4563 15 -38.4563 16 -38.4563 17 -94.6320 18 -94.6320 19 -94.6320 20 -94.6320 21 -94.4931 22 -94.4931 23 -94.4931 24 -94.4931 25 -93.5028 26 -93.5028 27 -92.9563 28 -92.9563 29 -92.6945 30 -92.6945 31 -92.6945 32 -92.6945 33 -74.1861 34 -74.1861 35 -74.1861 36 -74.1861 37 -74.2521 38 -74.2521 39 -74.2521 40 -74.2521 41 -74.1646 42 -74.1646 43 -74.1646 44 -74.1646 45 -74.2569 46 -74.2569 47 -74.2569 48 -74.2569 49 -74.2694 50 -74.2694 51 -74.2694 52 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XC(G=0): -8.9333 alpha+bet : -8.3276 Fermi energy: 0.3426448682 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4552 2.00000 2 -27.4552 2.00000 3 -27.3556 2.00000 4 -27.3555 2.00000 5 -27.1325 2.00000 6 -27.1323 2.00000 7 -27.1255 2.00000 8 -27.1252 2.00000 9 -23.1912 2.00000 10 -23.1796 2.00000 11 -23.1229 2.00000 12 -23.1192 2.00000 13 -23.0096 2.00000 14 -23.0032 2.00000 15 -22.9416 2.00000 16 -22.9362 2.00000 17 -19.6734 2.00000 18 -19.6373 2.00000 19 -19.5853 2.00000 20 -19.5602 2.00000 21 -19.5409 2.00000 22 -19.5233 2.00000 23 -19.4472 2.00000 24 -19.4023 2.00000 25 -19.3813 2.00000 26 -19.3714 2.00000 27 -19.3311 2.00000 28 -19.3065 2.00000 29 -19.3047 2.00000 30 -19.2978 2.00000 31 -19.2900 2.00000 32 -19.2799 2.00000 33 -19.1351 2.00000 34 -19.1335 2.00000 35 -19.1135 2.00000 36 -19.1021 2.00000 37 -19.0133 2.00000 38 -18.9614 2.00000 39 -18.9549 2.00000 40 -18.9259 2.00000 41 -18.9249 2.00000 42 -18.9115 2.00000 43 -18.9094 2.00000 44 -18.8812 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0.128E-03 -.145E-06 0.365E-03 ----------------------------------------------------------------------------------------------- -.771E-10 -.949E-11 0.303E-09 -.261E-12 0.798E-12 0.128E-12 0.160E-13 0.666E-15 -.213E-13 0.448E-11 -.563E-11 -.104E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28475 0.00000 3.97691 -0.010092 0.000000 0.002754 5.38027 0.00000 5.26952 0.010092 0.000000 -0.002754 2.98565 0.00000 8.43672 0.020089 0.000000 0.002286 15.67937 0.00000 0.80972 -0.020089 0.000000 -0.002286 22.59312 4.94730 7.80898 -0.011726 0.007172 0.016376 15.53416 4.94730 1.44307 0.011726 0.007172 -0.016376 5.80303 2.91882 1.44027 0.011726 -0.007172 -0.016376 12.86199 2.91882 7.80617 -0.011726 -0.007172 0.016376 9.33251 0.00000 4.62322 -0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.46695 3.93306 4.62181 -0.000000 0.000000 -0.000000 14.19807 3.93306 4.62462 -0.000000 0.000000 -0.000000 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0.019799 -0.026350 12.44458 4.71443 2.66404 0.048001 0.019799 0.026350 13.00116 0.00000 7.71040 0.021178 0.000000 -0.025361 5.66386 0.00000 1.53603 -0.021178 0.000000 0.025361 12.03507 0.00000 8.98282 -0.006884 0.000000 0.049975 6.62995 0.00000 0.26362 0.006884 0.000000 -0.049975 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7194864099 eV energy without entropy= -690.7194864099 energy(sigma->0) = -690.71948641 d Force = 0.4335238E-02[ 0.210E-02, 0.657E-02] d Energy = 0.4408096E-02-0.729E-04 d Force =-0.3963494E+01[-0.397E+01,-0.396E+01] d Ewald =-0.3552155E+01-0.411E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.7861303E-04 (-0.6632351E-01) number of electron 559.9999990 magnetization augmentation part 35.0690083 magnetization free energy = -0.677235849032E+03 energy without entropy= -0.677235849032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) :-0.1325821E-02 (-0.1464796E-02) number of electron 559.9999990 magnetization augmentation part 35.0681190 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9231 0.9231 free energy = -0.677237174853E+03 energy without entropy= -0.677237174853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.6339164E-04 (-0.2605965E-04) number of electron 559.9999990 magnetization augmentation part 35.0689943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5078 1.0423 1.9733 free energy = -0.677237111461E+03 energy without entropy= -0.677237111461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1023589E-05 (-0.2129745E-04) number of electron 559.9999990 magnetization augmentation part 35.0696799 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4016 2.2906 0.9571 0.9571 free energy = -0.677237110437E+03 energy without entropy= -0.677237110437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8032 total energy-change (2. order) :-0.1625202E-05 (-0.3595749E-05) number of electron 559.9999990 magnetization augmentation part 35.0696799 magnetization free energy = -0.677237112063E+03 energy without entropy= -0.677237112063E+03 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-0.000000 -0.025554 5.66301 0.00000 1.53629 -0.030124 -0.000000 0.025554 12.03712 0.00000 8.98251 -0.005566 -0.000000 0.073031 6.62875 0.00000 0.26382 0.005566 -0.000000 -0.073031 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7199421694 eV energy without entropy= -690.7199421694 energy(sigma->0) = -690.71994217 d Force = 0.4818346E-03[ 0.289E-04, 0.935E-03] d Energy = 0.4557595E-03 0.261E-04 d Force =-0.1764335E+01[-0.176E+01,-0.176E+01] d Ewald =-0.1581231E+01-0.183E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) :-0.2507135E-02 (-0.2404960E-01) number of electron 559.9999989 magnetization augmentation part 35.0702741 magnetization free energy = -0.677239617572E+03 energy without entropy= -0.677239617572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.4737145E-03 (-0.5217412E-03) number of electron 559.9999989 magnetization augmentation part 35.0692583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8945 0.8945 free energy = -0.677240091287E+03 energy without entropy= -0.677240091287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1681620E-04 (-0.9340230E-05) number of electron 559.9999989 magnetization augmentation part 35.0691057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4554 1.0196 1.8912 free energy = -0.677240074470E+03 energy without entropy= -0.677240074470E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1106178E-05 (-0.8182001E-05) number of electron 559.9999989 magnetization augmentation part 35.0691057 magnetization free energy = -0.677240075577E+03 energy without entropy= -0.677240075577E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7125 2 -34.7125 3 -34.6034 4 -34.6034 5 -34.3841 6 -34.3841 7 -34.3841 8 -34.3841 9 -38.2077 10 -38.6197 11 -38.2959 12 -38.2959 13 -38.4564 14 -38.4564 15 -38.4564 16 -38.4564 17 -94.6272 18 -94.6272 19 -94.6272 20 -94.6272 21 -94.4941 22 -94.4941 23 -94.4941 24 -94.4941 25 -93.5048 26 -93.5048 27 -92.9574 28 -92.9574 29 -92.6983 30 -92.6983 31 -92.6983 32 -92.6983 33 -74.1903 34 -74.1903 35 -74.1903 36 -74.1903 37 -74.2468 38 -74.2468 39 -74.2468 40 -74.2468 41 -74.1624 42 -74.1624 43 -74.1624 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6.56546 -0.009226 -0.000000 -0.053540 8.78674 0.00000 2.68066 0.009226 -0.000000 0.053540 3.45124 2.74109 5.98805 0.031161 -0.041338 0.049642 15.21504 2.74109 3.25807 -0.031161 -0.041338 -0.049642 24.94673 5.12519 3.26105 -0.031161 0.041338 -0.049642 13.18293 5.12519 5.99104 0.031161 0.041338 0.049642 19.94192 5.69651 1.41080 0.045051 0.004751 -0.052531 18.18774 5.69651 7.84130 -0.045051 0.004751 0.052531 8.45605 2.16977 7.83831 -0.045051 -0.004751 0.052531 10.21023 2.16977 1.40781 0.045051 -0.004751 -0.052531 19.50965 2.22077 6.06847 0.081035 -0.055565 0.045139 18.62001 2.22077 3.18363 -0.081035 -0.055565 -0.045139 8.88832 5.64551 3.18064 -0.081035 0.055565 -0.045139 9.77796 5.64551 6.06548 0.081035 0.055565 0.045139 3.56840 2.92859 3.10647 -0.061746 -0.011964 -0.017364 15.09788 2.92859 6.13965 0.061746 -0.011964 0.017364 24.82957 4.93769 6.14263 0.061746 0.011964 0.017364 13.30009 4.93769 3.10946 -0.061746 0.011964 -0.017364 12.05576 0.00000 8.00109 -0.052567 -0.000000 -0.110277 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0.002650 0.016680 7.90454 2.42892 8.60901 0.010127 -0.002650 0.016680 10.76173 2.42892 0.63711 -0.010127 -0.002650 -0.016680 20.57677 6.10854 2.03883 0.026252 -0.013953 -0.050728 17.55290 6.10854 7.21326 -0.026252 -0.013953 0.050728 7.82120 1.75774 7.21028 -0.026252 0.013953 0.050728 10.84508 1.75774 2.03584 0.026252 0.013953 -0.050728 20.10980 2.28873 5.30043 -0.013443 -0.017145 -0.001877 18.01986 2.28873 3.95166 0.013443 -0.017145 0.001877 8.28817 5.57755 3.94867 0.013443 0.017145 0.001877 10.37811 5.57755 5.29745 -0.013443 0.017145 -0.001877 19.94652 1.64945 6.74086 -0.041153 0.066601 -0.087519 18.18315 1.64945 2.51123 0.041153 0.066601 0.087519 8.45145 6.21683 2.50824 0.041153 -0.066601 0.087519 10.21482 6.21683 6.73788 -0.041153 -0.066601 -0.087519 3.64442 1.94616 3.00651 -0.005344 0.038120 0.012211 15.02186 1.94616 6.23961 0.005344 0.038120 -0.012211 24.75355 5.92012 6.24260 0.005344 -0.038120 -0.012211 13.37611 5.92012 3.00950 -0.005344 -0.038120 0.012211 22.17533 3.14808 2.66899 0.048915 -0.011336 0.028167 15.95434 3.14808 6.58310 -0.048915 -0.011336 -0.028167 6.22264 4.71820 6.58011 -0.048915 0.011336 -0.028167 12.44364 4.71820 2.66600 0.048915 0.011336 0.028167 13.00390 0.00000 7.70965 0.029728 -0.000000 -0.025545 5.66238 0.00000 1.53647 -0.029728 -0.000000 0.025545 12.03823 0.00000 8.98252 -0.005597 -0.000000 0.057560 6.62805 0.00000 0.26360 0.005597 -0.000000 -0.057560 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7219483849 eV energy without entropy= -690.7219483849 energy(sigma->0) = -690.72194838 d Force = 0.1956495E-02[ 0.179E-02, 0.212E-02] d Energy = 0.2006215E-02-0.497E-04 d Force = 0.1650969E+00[ 0.166E+00, 0.165E+00] d Ewald = 0.1137265E-01 0.154E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002006 1 .order -0.001962 -0.002127 -0.001797 (g-gl).g = 0.302E-01 g.g = 0.297E-01 gl.gl = 0.137E-01 g(Force) = 0.292E-01 g(Stress)= 0.491E-03 ortho =-0.839E-04 gamma = 2.20737 trial = 0.07215 opt step = 0.28859 (harmonic = 0.46528) maximal distance =0.00906694 next E = -690.726800 (d E = -0.00686) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.3372931E-02 (-0.2164780E+00) number of electron 559.9999984 magnetization augmentation part 35.0722116 magnetization free energy = -0.677243447401E+03 energy without entropy= -0.677243447401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.4169179E-02 (-0.4638553E-02) number of electron 559.9999984 magnetization augmentation part 35.0693808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8872 0.8872 free energy = -0.677247616580E+03 energy without entropy= -0.677247616580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1634492E-03 (-0.8718129E-04) number of electron 559.9999984 magnetization augmentation part 35.0687805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 1.0265 1.8465 free energy = -0.677247453131E+03 energy without entropy= -0.677247453131E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.2501860E-05 (-0.7461164E-04) number of electron 559.9999984 magnetization augmentation part 35.0694031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3645 2.2478 0.9228 0.9228 free energy = -0.677247450629E+03 energy without entropy= -0.677247450629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.5379334E-05 (-0.1199779E-04) number of electron 559.9999984 magnetization augmentation part 35.0692594 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3400 2.4538 1.0480 1.0480 0.8100 free energy = -0.677247456008E+03 energy without entropy= -0.677247456008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7680 total energy-change (2. order) : 0.2511661E-07 (-0.3320122E-05) number of electron 559.9999984 magnetization augmentation part 35.0692594 magnetization free energy = -0.677247455983E+03 energy without entropy= -0.677247455983E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7150 2 -34.7150 3 -34.6038 4 -34.6038 5 -34.3881 6 -34.3881 7 -34.3881 8 -34.3881 9 -38.2090 10 -38.6125 11 -38.2982 12 -38.2982 13 -38.4515 14 -38.4515 15 -38.4515 16 -38.4515 17 -94.6233 18 -94.6232 19 -94.6233 20 -94.6232 21 -94.4940 22 -94.4940 23 -94.4940 24 -94.4940 25 -93.5103 26 -93.5103 27 -92.9593 28 -92.9593 29 -92.7040 30 -92.7040 31 -92.7040 32 -92.7040 33 -74.1842 34 -74.1842 35 -74.1842 36 -74.1842 37 -74.2359 38 -74.2359 39 -74.2359 40 -74.2359 41 -74.1556 42 -74.1556 43 -74.1556 44 -74.1556 45 -74.2493 46 -74.2493 47 -74.2493 48 -74.2493 49 -74.2563 50 -74.2562 51 -74.2563 52 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XC(G=0): -8.9326 alpha+bet : -8.3269 Fermi energy: 0.3232809998 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4570 2.00000 2 -27.4570 2.00000 3 -27.3548 2.00000 4 -27.3547 2.00000 5 -27.1380 2.00000 6 -27.1378 2.00000 7 -27.1309 2.00000 8 -27.1306 2.00000 9 -23.1948 2.00000 10 -23.1832 2.00000 11 -23.1269 2.00000 12 -23.1232 2.00000 13 -23.0058 2.00000 14 -22.9994 2.00000 15 -22.9382 2.00000 16 -22.9328 2.00000 17 -19.6784 2.00000 18 -19.6437 2.00000 19 -19.5873 2.00000 20 -19.5631 2.00000 21 -19.5442 2.00000 22 -19.5271 2.00000 23 -19.4446 2.00000 24 -19.4004 2.00000 25 -19.3790 2.00000 26 -19.3689 2.00000 27 -19.3246 2.00000 28 -19.3025 2.00000 29 -19.3011 2.00000 30 -19.2945 2.00000 31 -19.2881 2.00000 32 -19.2744 2.00000 33 -19.1285 2.00000 34 -19.1267 2.00000 35 -19.1085 2.00000 36 -19.0973 2.00000 37 -19.0139 2.00000 38 -18.9643 2.00000 39 -18.9559 2.00000 40 -18.9280 2.00000 41 -18.9172 2.00000 42 -18.9126 2.00000 43 -18.9027 2.00000 44 -18.8764 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-0.013327 12.44292 4.72272 2.66816 0.013916 -0.006100 0.013327 13.00703 0.00000 7.70846 0.028014 0.000000 -0.025257 5.66048 0.00000 1.53701 -0.028014 0.000000 0.025257 12.04155 0.00000 8.98256 -0.005291 0.000000 0.011540 6.62595 0.00000 0.26291 0.005291 0.000000 -0.011540 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7264461471 eV energy without entropy= -690.7264461471 energy(sigma->0) = -690.72644615 d Force = 0.4335762E-02[ 0.330E-02, 0.537E-02] d Energy = 0.4497762E-02-0.162E-03 d Force = 0.5014425E+00[ 0.506E+00, 0.497E+00] d Ewald = 0.4091236E-01 0.461E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.8132589E-02 (-0.8657080E+00) number of electron 559.9999978 magnetization augmentation part 35.0750049 magnetization free energy = -0.677239323420E+03 energy without entropy= -0.677239323420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.1672188E-01 (-0.1852332E-01) number of electron 559.9999978 magnetization augmentation part 35.0696245 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8830 0.8830 free energy = -0.677256045298E+03 energy without entropy= -0.677256045298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.6709814E-03 (-0.3445919E-03) number of electron 559.9999978 magnetization augmentation part 35.0679660 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4375 1.0296 1.8454 free energy = -0.677255374317E+03 energy without entropy= -0.677255374317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.3274892E-04 (-0.2924342E-03) number of electron 559.9999978 magnetization augmentation part 35.0690617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3647 2.2475 0.9233 0.9233 free energy = -0.677255341568E+03 energy without entropy= -0.677255341568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) :-0.2614160E-04 (-0.4769670E-04) number of electron 559.9999978 magnetization augmentation part 35.0687706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3397 2.4490 1.0505 1.0505 0.8089 free energy = -0.677255367709E+03 energy without entropy= -0.677255367709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) :-0.4233516E-06 (-0.1278069E-04) number of electron 559.9999978 magnetization augmentation part 35.0684977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3097 2.5172 1.1264 1.1264 0.8892 0.8892 free energy = -0.677255368133E+03 energy without entropy= -0.677255368133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6016 total 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0.040674 -0.016937 15.96220 3.13569 6.57444 0.055812 0.040674 0.016937 6.22847 4.73177 6.57171 0.055812 -0.040674 0.016937 12.44149 4.73177 2.67248 -0.055812 -0.040674 -0.016937 13.01328 0.00000 7.70610 0.024331 -0.000000 -0.024733 5.65668 0.00000 1.53809 -0.024331 -0.000000 0.024733 12.04821 0.00000 8.98264 -0.005315 -0.000000 -0.079962 6.62175 0.00000 0.26154 0.005315 -0.000000 0.079962 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7285350366 eV energy without entropy= -690.7285350366 energy(sigma->0) = -690.72853504 d Force = 0.1919527E-02[-0.276E-02, 0.660E-02] d Energy = 0.2088889E-02-0.169E-03 d Force = 0.1030619E+01[ 0.105E+01, 0.101E+01] d Ewald = 0.1124150E+00 0.918E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.2613342E-02 (-0.7043470E-01) number of electron 559.9999979 magnetization augmentation part 35.0671906 magnetization free energy = -0.677252754791E+03 energy without entropy= -0.677252754791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.1342493E-02 (-0.1500285E-02) number of electron 559.9999979 magnetization augmentation part 35.0688865 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8843 0.8843 free energy = -0.677254097284E+03 energy without entropy= -0.677254097284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.5716232E-04 (-0.2789371E-04) number of electron 559.9999979 magnetization augmentation part 35.0690222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4338 1.0304 1.8373 free energy = -0.677254040121E+03 energy without entropy= -0.677254040121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.2703491E-05 (-0.2410573E-04) number of electron 559.9999979 magnetization augmentation part 35.0685849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3612 2.2350 0.9243 0.9243 free energy = -0.677254037418E+03 energy without entropy= -0.677254037418E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8000 total energy-change (2. order) :-0.2467161E-05 (-0.3750913E-05) number of electron 559.9999979 magnetization augmentation part 35.0685849 magnetization free energy = -0.677254039885E+03 energy without entropy= -0.677254039885E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7197 2 -34.7197 3 -34.6053 4 -34.6053 5 -34.3950 6 -34.3950 7 -34.3950 8 -34.3950 9 -38.2096 10 -38.6011 11 -38.3023 12 -38.3023 13 -38.4433 14 -38.4433 15 -38.4433 16 -38.4433 17 -94.6177 18 -94.6177 19 -94.6177 20 -94.6177 21 -94.4933 22 -94.4933 23 -94.4933 24 -94.4933 25 -93.5186 26 -93.5186 27 -92.9619 28 -92.9619 29 -92.7131 30 -92.7131 31 -92.7131 32 -92.7131 33 -74.1757 34 -74.1757 35 -74.1757 36 -74.1757 37 -74.2226 38 -74.2226 39 -74.2226 40 -74.2226 41 -74.1447 42 -74.1447 43 -74.1447 44 -74.1447 45 -74.2460 46 -74.2460 47 -74.2460 48 -74.2460 49 -74.2429 50 -74.2429 51 -74.2429 52 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XC(G=0): -8.9320 alpha+bet : -8.3261 Fermi energy: 0.3171120496 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4617 2.00000 2 -27.4617 2.00000 3 -27.3564 2.00000 4 -27.3563 2.00000 5 -27.1447 2.00000 6 -27.1445 2.00000 7 -27.1376 2.00000 8 -27.1373 2.00000 9 -23.1950 2.00000 10 -23.1834 2.00000 11 -23.1275 2.00000 12 -23.1238 2.00000 13 -22.9970 2.00000 14 -22.9907 2.00000 15 -22.9301 2.00000 16 -22.9247 2.00000 17 -19.6842 2.00000 18 -19.6514 2.00000 19 -19.5902 2.00000 20 -19.5622 2.00000 21 -19.5493 2.00000 22 -19.5271 2.00000 23 -19.4392 2.00000 24 -19.3965 2.00000 25 -19.3826 2.00000 26 -19.3719 2.00000 27 -19.3135 2.00000 28 -19.3005 2.00000 29 -19.2945 2.00000 30 -19.2918 2.00000 31 -19.2888 2.00000 32 -19.2657 2.00000 33 -19.1294 2.00000 34 -19.1275 2.00000 35 -19.1094 2.00000 36 -19.0986 2.00000 37 -19.0133 2.00000 38 -18.9662 2.00000 39 -18.9531 2.00000 40 -18.9287 2.00000 41 -18.9171 2.00000 42 -18.9075 2.00000 43 -18.8971 2.00000 44 -18.8725 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.4905272E-02 (-0.1077464E+00) number of electron 559.9999978 magnetization augmentation part 35.0708493 magnetization free energy = -0.677258942690E+03 energy without entropy= -0.677258942690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) :-0.2059898E-02 (-0.2285266E-02) number of electron 559.9999978 magnetization augmentation part 35.0682365 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9238 0.9238 free energy = -0.677261002588E+03 energy without entropy= -0.677261002588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1148989E-03 (-0.3906122E-04) number of electron 559.9999978 magnetization augmentation part 35.0666504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5774 1.0337 2.1210 free energy = -0.677260887689E+03 energy without entropy= -0.677260887689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.9167772E-05 (-0.3667282E-04) number of electron 559.9999978 magnetization augmentation part 35.0666341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4303 2.3367 0.9771 0.9771 free energy = -0.677260878521E+03 energy without entropy= -0.677260878521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.2796893E-05 (-0.6414978E-05) number of electron 559.9999978 magnetization augmentation part 35.0666341 magnetization free energy = -0.677260881318E+03 energy without entropy= -0.677260881318E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7173 2 -34.7173 3 -34.6031 4 -34.6031 5 -34.3939 6 -34.3939 7 -34.3939 8 -34.3939 9 -38.2064 10 -38.6039 11 -38.3035 12 -38.3035 13 -38.4475 14 -38.4475 15 -38.4475 16 -38.4475 17 -94.6205 18 -94.6205 19 -94.6205 20 -94.6205 21 -94.4963 22 -94.4963 23 -94.4963 24 -94.4963 25 -93.5163 26 -93.5163 27 -92.9612 28 -92.9612 29 -92.7123 30 -92.7123 31 -92.7123 32 -92.7123 33 -74.1810 34 -74.1810 35 -74.1810 36 -74.1810 37 -74.2280 38 -74.2280 39 -74.2280 40 -74.2280 41 -74.1478 42 -74.1478 43 -74.1478 44 -74.1478 45 -74.2444 46 -74.2444 47 -74.2444 48 -74.2444 49 -74.2472 50 -74.2472 51 -74.2472 52 -74.2472 53 -74.1655 54 -74.1655 55 -74.1655 56 -74.1655 57 -74.2809 58 -74.2809 59 -74.2809 60 -74.2809 61 -73.8735 62 -73.8735 63 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----------------------------------------------------------------------------------------------- -.756E-10 -.132E-09 -.383E-10 0.183E-12 0.735E-12 -.185E-12 0.231E-13 -.711E-14 0.107E-13 0.382E-12 -.463E-11 0.275E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28849 0.00000 3.97770 -0.012532 -0.000000 0.005997 5.38196 0.00000 5.26671 0.012532 0.000000 -0.005997 2.99332 0.00000 8.44248 0.007568 -0.000000 -0.002064 15.67713 0.00000 0.80194 -0.007568 0.000000 0.002064 22.60108 4.94884 7.81033 -0.013899 0.006141 0.005071 15.53720 4.94884 1.43988 0.013899 0.006141 -0.005071 5.80328 2.91901 1.43699 0.013899 -0.006141 -0.005071 12.86717 2.91901 7.80743 -0.013899 -0.006141 0.005071 9.33523 0.00000 4.62221 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.46827 3.93393 4.62076 -0.000000 0.000000 0.000000 14.20218 3.93393 4.62366 -0.000000 0.000000 0.000000 19.27517 3.96358 2.31770 0.028852 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-0.031344 -0.031924 -0.007037 13.01410 0.00000 7.70597 -0.001676 -0.000000 -0.019599 5.65635 0.00000 1.53845 0.001676 0.000000 0.019599 12.04880 0.00000 8.98237 -0.008340 0.000000 -0.068295 6.62165 0.00000 0.26204 0.008340 -0.000000 0.068295 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7328801458 eV energy without entropy= -690.7328801458 energy(sigma->0) = -690.73288015 d Force = 0.3935107E-02[ 0.317E-02, 0.470E-02] d Energy = 0.3998489E-02-0.634E-04 d Force = 0.3569643E+01[ 0.357E+01, 0.357E+01] d Ewald = 0.2845747E+01 0.724E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003998 1 .order -0.003993 -0.004767 -0.003218 (g-gl).g = 0.245E-01 g.g = 0.266E-01 gl.gl = 0.297E-01 g(Force) = 0.264E-01 g(Stress)= 0.232E-03 ortho = 0.330E-03 gamma = 0.82731 trial = 0.17728 opt step = 0.54558 (harmonic = 0.54558) maximal distance =0.01618396 next E = -690.736217 (d E = -0.00734) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.8083290E-03 (-0.4654393E+00) number of electron 559.9999977 magnetization augmentation part 35.0714730 magnetization free energy = -0.677261686850E+03 energy without entropy= -0.677261686850E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) :-0.9054505E-02 (-0.9959756E-02) number of electron 559.9999977 magnetization augmentation part 35.0662008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9294 0.9294 free energy = -0.677270741356E+03 energy without entropy= -0.677270741356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.4484189E-03 (-0.1663634E-03) number of electron 559.9999977 magnetization augmentation part 35.0627724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5850 1.0297 2.1403 free energy = -0.677270292937E+03 energy without entropy= -0.677270292937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1072370E-04 (-0.1534636E-03) number of electron 559.9999977 magnetization augmentation part 35.0626529 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4402 2.3482 0.9862 0.9862 free energy = -0.677270282213E+03 energy without entropy= -0.677270282213E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.1235597E-04 (-0.2684412E-04) number of electron 559.9999977 magnetization augmentation part 35.0636410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3763 2.4906 1.1031 1.1031 0.8083 free energy = -0.677270294569E+03 energy without entropy= -0.677270294569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7840 total energy-change (2. order) : 0.3501780E-05 (-0.3835232E-05) number of electron 559.9999977 magnetization augmentation part 35.0636410 magnetization free energy = -0.677270291067E+03 energy without entropy= -0.677270291067E+03 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1.78241 1.39489 0.008226 -0.022250 -0.002312 20.10573 3.84551 8.54113 0.033276 -0.021508 0.047446 18.03739 3.84551 0.70926 -0.033276 -0.021508 -0.047446 8.30230 4.02363 0.70613 -0.033276 0.021508 -0.047446 10.37064 4.02363 8.53800 0.033276 0.021508 0.047446 20.56009 4.08623 3.91365 0.013454 -0.056254 -0.047694 17.58303 4.08623 5.33673 -0.013454 -0.056254 0.047694 7.84794 3.78290 5.33361 -0.013454 0.056254 0.047694 10.82500 3.78290 3.91052 0.013454 0.056254 -0.047694 20.38666 5.07941 6.10210 0.051984 0.042683 0.004959 17.75646 5.07941 3.14829 -0.051984 0.042683 -0.004959 8.02137 2.78973 3.14516 -0.051984 -0.042683 -0.004959 10.65157 2.78973 6.09897 0.051984 -0.042683 0.004959 20.51896 6.50074 4.11618 0.008918 -0.003608 0.018059 17.62416 6.50074 5.13420 -0.008918 -0.003608 -0.018059 7.88907 1.36840 5.13107 -0.008918 0.003608 -0.018059 10.78387 1.36840 4.11305 0.008918 0.003608 0.018059 20.06933 1.42195 8.72678 -0.022988 -0.016303 -0.036181 18.07378 1.42195 0.52360 0.022988 -0.016303 0.036181 8.33869 6.44719 0.52047 0.022988 0.016303 0.036181 10.33424 6.44719 8.72365 -0.022988 0.016303 -0.036181 20.84243 2.83402 1.49111 0.032524 0.024610 -0.022153 17.30069 2.83402 7.75928 -0.032524 0.024610 0.022153 7.56560 5.03511 7.75615 -0.032524 -0.024610 0.022153 11.10734 5.03511 1.48798 0.032524 -0.024610 -0.022153 22.44966 5.31251 4.86518 -0.066378 0.007756 0.032070 15.69345 5.31251 4.38520 0.066378 0.007756 -0.032070 5.95836 2.55663 4.38207 0.066378 -0.007756 -0.032070 12.71457 2.55663 4.86205 -0.066378 -0.007756 0.032070 3.38163 2.63745 0.10652 -0.111234 0.065901 0.009661 15.29131 2.63745 9.13761 0.111234 0.065901 -0.009661 25.02640 5.23169 9.14074 0.111234 -0.065901 -0.009661 13.11672 5.23169 0.10965 -0.111234 -0.065901 0.009661 0.71318 0.00000 1.95472 0.022842 -0.000000 0.027638 17.95975 0.00000 7.28941 -0.022842 -0.000000 -0.027638 9.87797 0.00000 6.56524 -0.005141 -0.000000 0.079878 8.79496 0.00000 2.67889 0.005141 -0.000000 -0.079878 3.46590 2.74453 6.00233 -0.023302 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20.60627 6.10140 2.00594 0.062242 -0.011268 -0.048210 17.53685 6.10140 7.24445 -0.062242 -0.011268 0.048210 7.80175 1.76773 7.24132 -0.062242 0.011268 0.048210 10.87118 1.76773 2.00281 0.062242 0.011268 -0.048210 20.11373 2.30616 5.28881 0.035012 -0.005933 -0.062149 18.02938 2.30616 3.96158 -0.035012 -0.005933 0.062149 8.29429 5.56298 3.95845 -0.035012 0.005933 0.062149 10.37864 5.56298 5.28568 0.035012 0.005933 -0.062149 19.95976 1.65298 6.71890 0.056962 -0.055501 0.049001 18.18336 1.65298 2.53149 -0.056962 -0.055501 -0.049001 8.44827 6.21616 2.52836 -0.056962 0.055501 -0.049001 10.22467 6.21616 6.71577 0.056962 0.055501 0.049001 3.64710 1.94151 3.01139 0.013774 -0.056107 0.016386 15.02583 1.94151 6.23274 -0.013774 -0.056107 -0.016386 24.76092 5.92763 6.23587 -0.013774 0.056107 -0.016386 13.38219 5.92763 3.01452 0.013774 0.056107 0.016386 22.17510 3.13068 2.67930 -0.021799 0.034176 -0.004292 15.96802 3.13068 6.57109 0.021799 0.034176 0.004292 6.23292 4.73846 6.56796 0.021799 -0.034176 0.004292 12.44001 4.73846 2.67617 -0.021799 -0.034176 -0.004292 13.01952 0.00000 7.70429 -0.056830 -0.000000 -0.008974 5.65341 0.00000 1.53984 0.056830 -0.000000 0.008974 12.05399 0.00000 8.98186 -0.014679 -0.000000 -0.097384 6.61894 0.00000 0.26227 0.014679 -0.000000 0.097384 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7363682296 eV energy without entropy= -690.7363682296 energy(sigma->0) = -690.73636823 d Force = 0.3425149E-02[ 0.257E-03, 0.659E-02] d Energy = 0.3488084E-02-0.629E-04 d Force = 0.7406410E+01[ 0.740E+01, 0.741E+01] d Ewald = 0.5903133E+01 0.150E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.5303331E-02 (-0.1425020E+00) number of electron 559.9999978 magnetization augmentation part 35.0641196 magnetization free energy = -0.677275597900E+03 energy without entropy= -0.677275597900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) :-0.2736130E-02 (-0.2982721E-02) number of electron 559.9999978 magnetization augmentation part 35.0627826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9409 0.9409 free energy = -0.677278334030E+03 energy without entropy= -0.677278334030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1358350E-03 (-0.5144322E-04) number of electron 559.9999978 magnetization augmentation part 35.0622884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5252 1.0527 1.9978 free energy = -0.677278198195E+03 energy without entropy= -0.677278198195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1448076E-05 (-0.4104784E-04) number of electron 559.9999978 magnetization augmentation part 35.0626694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4317 2.3234 0.9859 0.9859 free energy = -0.677278199643E+03 energy without entropy= -0.677278199643E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.6926784E-05 (-0.6390454E-05) number of electron 559.9999978 magnetization augmentation part 35.0626694 magnetization free energy = -0.677278206570E+03 energy without entropy= -0.677278206570E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7113 2 -34.7113 3 -34.5990 4 -34.5990 5 -34.3927 6 -34.3928 7 -34.3927 8 -34.3928 9 -38.1989 10 -38.6086 11 -38.3060 12 -38.3060 13 -38.4572 14 -38.4572 15 -38.4572 16 -38.4572 17 -94.6280 18 -94.6280 19 -94.6280 20 -94.6280 21 -94.5013 22 -94.5013 23 -94.5013 24 -94.5013 25 -93.5130 26 -93.5130 27 -92.9589 28 -92.9589 29 -92.7156 30 -92.7156 31 -92.7156 32 -92.7156 33 -74.1901 34 -74.1901 35 -74.1901 36 -74.1901 37 -74.2391 38 -74.2391 39 -74.2391 40 -74.2391 41 -74.1575 42 -74.1575 43 -74.1575 44 -74.1575 45 -74.2410 46 -74.2410 47 -74.2410 48 -74.2410 49 -74.2542 50 -74.2542 51 -74.2542 52 -74.2542 53 -74.1717 54 -74.1716 55 -74.1717 56 -74.1716 57 -74.2781 58 -74.2781 59 -74.2781 60 -74.2781 61 -73.8671 62 -73.8671 63 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-0.014048 -0.032654 -0.001326 13.02041 0.00000 7.70408 -0.051959 0.000000 -0.012266 5.65174 0.00000 1.54110 0.051959 0.000000 0.012266 12.05549 0.00000 8.98115 -0.018700 0.000000 -0.064191 6.61666 0.00000 0.26403 0.018700 0.000000 0.064191 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7412031720 eV energy without entropy= -690.7412031720 energy(sigma->0) = -690.74120317 d Force = 0.4479655E-02[ 0.374E-02, 0.522E-02] d Energy = 0.4834942E-02-0.355E-03 d Force = 0.3118991E+01[ 0.312E+01, 0.312E+01] d Ewald = 0.2628801E+01 0.490E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004835 1 .order -0.004813 -0.005614 -0.004012 (g-gl).g = 0.216E-01 g.g = 0.218E-01 gl.gl = 0.266E-01 g(Force) = 0.202E-01 g(Stress)= 0.162E-02 ortho = 0.657E-03 gamma = 0.81056 trial = 0.25094 opt step = 0.87932 (harmonic = 0.87932) maximal distance =0.02318749 next E = -690.746204 (d E = -0.00984) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.3260919E-02 (-0.8926146E+00) number of electron 559.9999986 magnetization augmentation part 35.0636552 magnetization free energy = -0.677274938724E+03 energy without entropy= -0.677274938724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8448 total energy-change (2. order) :-0.1704657E-01 (-0.1858643E-01) number of electron 559.9999986 magnetization augmentation part 35.0603091 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9440 0.9440 free energy = -0.677291985296E+03 energy without entropy= -0.677291985296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.8808523E-03 (-0.3196842E-03) number of electron 559.9999986 magnetization augmentation part 35.0584584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5249 1.0534 1.9964 free energy = -0.677291104444E+03 energy without entropy= -0.677291104444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.2689339E-06 (-0.2532253E-03) number of electron 559.9999986 magnetization augmentation part 35.0591854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4403 2.3304 0.9953 0.9953 free energy = -0.677291104175E+03 energy without entropy= -0.677291104175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.4600672E-04 (-0.3965291E-04) number of electron 559.9999986 magnetization augmentation part 35.0590423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3922 2.4927 0.8326 1.1217 1.1217 free energy = -0.677291150182E+03 energy without entropy= -0.677291150182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.9820360E-07 (-0.5318663E-05) number of electron 559.9999986 magnetization augmentation part 35.0590423 magnetization free energy = -0.677291150280E+03 energy without entropy= -0.677291150280E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7093 2 -34.7093 3 -34.6018 4 -34.6018 5 -34.3957 6 -34.3957 7 -34.3957 8 -34.3957 9 -38.1989 10 -38.6035 11 -38.3061 12 -38.3061 13 -38.4576 14 -38.4576 15 -38.4576 16 -38.4576 17 -94.6325 18 -94.6325 19 -94.6325 20 -94.6325 21 -94.4997 22 -94.4996 23 -94.4997 24 -94.4996 25 -93.5154 26 -93.5154 27 -92.9568 28 -92.9568 29 -92.7255 30 -92.7255 31 -92.7255 32 -92.7255 33 -74.1857 34 -74.1857 35 -74.1857 36 -74.1857 37 -74.2432 38 -74.2432 39 -74.2432 40 -74.2432 41 -74.1636 42 -74.1636 43 -74.1636 44 -74.1636 45 -74.2418 46 -74.2418 47 -74.2418 48 -74.2418 49 -74.2531 50 -74.2531 51 -74.2531 52 -74.2531 53 -74.1633 54 -74.1633 55 -74.1633 56 -74.1633 57 -74.2755 58 -74.2755 59 -74.2755 60 -74.2755 61 -73.8783 62 -73.8783 63 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----------------------------------------------------------------------------------------------- -.757E-10 -.363E-10 0.429E-09 0.277E-12 0.153E-12 0.327E-12 0.266E-13 0.711E-14 -.178E-14 -.103E-11 -.119E-10 -.140E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28623 0.00000 3.98303 -0.011282 -0.000000 0.010877 5.38395 0.00000 5.26478 0.011282 -0.000000 -0.010877 3.00317 0.00000 8.44908 -0.003744 -0.000000 -0.000066 15.66701 0.00000 0.79873 0.003744 -0.000000 0.000066 22.60000 4.95359 7.81892 -0.003680 0.005799 -0.004418 15.53473 4.95359 1.44074 0.003680 0.005799 0.004418 5.80245 2.92017 1.43481 0.003680 -0.005799 0.004418 12.86773 2.92017 7.81300 -0.003680 -0.005799 -0.004418 9.33509 0.00000 4.62391 -0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.46895 3.93688 4.62094 -0.000000 -0.000000 -0.000000 14.20123 3.93688 4.62687 -0.000000 -0.000000 -0.000000 19.27474 3.96767 2.32469 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-0.028857 -0.005943 12.43075 4.75042 2.68534 0.004018 -0.028857 0.005943 13.02264 0.00000 7.70358 -0.038863 -0.000000 -0.020813 5.64754 0.00000 1.54423 0.038863 -0.000000 0.020813 12.05925 0.00000 8.97938 -0.028646 -0.000000 0.020523 6.61093 0.00000 0.26843 0.028646 -0.000000 -0.020523 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7463643224 eV energy without entropy= -690.7463643224 energy(sigma->0) = -690.74636432 d Force = 0.4806386E-02[ 0.238E-03, 0.937E-02] d Energy = 0.5161150E-02-0.355E-03 d Force = 0.7791904E+01[ 0.778E+01, 0.780E+01] d Ewald = 0.6567096E+01 0.122E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.4112775E-02 (-0.1292784E+00) number of electron 559.9999989 magnetization augmentation part 35.0567377 magnetization free energy = -0.677295262957E+03 energy without entropy= -0.677295262957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.2425805E-02 (-0.2633583E-02) number of electron 559.9999989 magnetization augmentation part 35.0573751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9236 0.9236 free energy = -0.677297688762E+03 energy without entropy= -0.677297688762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.8673842E-04 (-0.4879510E-04) number of electron 559.9999989 magnetization augmentation part 35.0588178 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5361 1.0295 2.0427 free energy = -0.677297602024E+03 energy without entropy= -0.677297602024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1268391E-04 (-0.3551687E-04) number of electron 559.9999989 magnetization augmentation part 35.0594874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4137 2.3245 0.9584 0.9584 free energy = -0.677297614708E+03 energy without entropy= -0.677297614708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) :-0.5381582E-05 (-0.5712723E-05) number of electron 559.9999989 magnetization augmentation part 35.0594874 magnetization free energy = -0.677297620089E+03 energy without entropy= -0.677297620089E+03 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----------------------------------------------------------------------------------------------- -.278E-09 -.118E-09 0.183E-09 -.504E-12 0.446E-12 0.227E-12 -.115E-13 -.355E-13 0.195E-13 0.198E-10 0.911E-11 0.167E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28480 0.00000 3.98449 -0.011932 -0.000000 0.012458 5.38424 0.00000 5.26433 0.011932 -0.000000 -0.012458 3.00506 0.00000 8.45016 -0.006872 -0.000000 0.001175 15.66398 0.00000 0.79865 0.006872 -0.000000 -0.001175 22.59829 4.95441 7.82105 -0.002418 0.004735 -0.006942 15.53321 4.95441 1.44141 0.002418 0.004735 0.006942 5.80198 2.92023 1.43459 0.002418 -0.004735 0.006942 12.86706 2.92023 7.81423 -0.002418 -0.004735 -0.006942 9.33452 0.00000 4.62441 0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.46890 3.93732 4.62100 0.000000 -0.000000 -0.000000 14.20013 3.93732 4.62782 0.000000 -0.000000 -0.000000 19.27336 3.96841 2.32644 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1.77653 1.39964 0.001808 -0.020450 -0.004639 20.10438 3.84663 8.55235 -0.057125 0.002436 -0.046034 18.02712 3.84663 0.71012 0.057125 0.002436 0.046034 8.29589 4.02801 0.70329 0.057125 -0.002436 0.046034 10.37315 4.02801 8.54552 -0.057125 -0.002436 -0.046034 20.55118 4.08805 3.92014 0.053010 0.078980 0.052101 17.58033 4.08805 5.34232 -0.053010 0.078980 -0.052101 7.84909 3.78659 5.33550 -0.053010 -0.078980 -0.052101 10.81994 3.78659 3.91332 0.053010 -0.078980 0.052101 20.38509 5.08178 6.11379 0.004362 0.036400 -0.048301 17.74642 5.08178 3.14867 -0.004362 0.036400 0.048301 8.01518 2.79286 3.14185 -0.004362 -0.036400 0.048301 10.65385 2.79286 6.10697 0.004362 -0.036400 -0.048301 20.51420 6.50745 4.12679 -0.012621 -0.073546 0.033139 17.61730 6.50745 5.13567 0.012621 -0.073546 -0.033139 7.88606 1.36719 5.12885 0.012621 0.073546 -0.033139 10.78297 1.36719 4.11997 -0.012621 0.073546 0.033139 20.06528 1.42004 8.73322 0.012738 0.047386 -0.014119 18.06622 1.42004 0.52924 -0.012738 0.047386 0.014119 8.33499 6.45460 0.52242 -0.012738 -0.047386 0.014119 10.33405 6.45460 8.72640 0.012738 -0.047386 -0.014119 20.83580 2.83376 1.50156 0.015526 -0.005961 -0.017232 17.29570 2.83376 7.76091 -0.015526 -0.005961 0.017232 7.56446 5.04088 7.75408 -0.015526 0.005961 0.017232 11.10457 5.04088 1.49473 0.015526 0.005961 -0.017232 22.44210 5.31742 4.87609 -0.051472 -0.028175 -0.009082 15.68940 5.31742 4.38637 0.051472 -0.028175 0.009082 5.95817 2.55722 4.37955 0.051472 0.028175 0.009082 12.71087 2.55722 4.86927 -0.051472 0.028175 -0.009082 3.37912 2.64212 0.10818 0.045713 0.002557 0.017945 15.28991 2.64212 9.14063 -0.045713 0.002557 -0.017945 25.02115 5.23252 9.14746 -0.045713 -0.002557 -0.017945 13.11035 5.23252 0.11500 0.045713 -0.002557 0.017945 0.70501 0.00000 1.96003 -0.034809 -0.000000 -0.100286 17.96402 0.00000 7.28878 0.034809 -0.000000 0.100286 9.87282 0.00000 6.57155 0.035472 -0.000000 -0.047361 8.79621 0.00000 2.67727 -0.035472 -0.000000 0.047361 3.47628 2.74849 6.01236 0.006396 0.036084 -0.023842 15.19276 2.74849 3.23646 -0.006396 0.036084 0.023842 24.92399 5.12616 3.24328 -0.006396 -0.036084 0.023842 13.20751 5.12616 6.01918 0.006396 -0.036084 -0.023842 19.94110 5.69130 1.39867 0.012010 -0.001060 -0.030470 18.19040 5.69130 7.86380 -0.012010 -0.001060 0.030470 8.45917 2.18334 7.85697 -0.012010 0.001060 0.030470 10.20987 2.18334 1.39184 0.012010 0.001060 -0.030470 19.51741 2.23793 6.05795 0.052623 -0.052534 0.034090 18.61409 2.23793 3.20451 -0.052623 -0.052534 -0.034090 8.88286 5.63671 3.19769 -0.052623 0.052534 -0.034090 9.78618 5.63671 6.05113 0.052623 0.052534 0.034090 3.55386 2.91602 3.12801 -0.011427 0.009564 -0.018853 15.11518 2.91602 6.12081 0.011427 0.009564 0.018853 24.84641 4.95862 6.12763 0.011427 -0.009564 0.018853 13.28509 4.95862 3.13483 -0.011427 -0.009564 -0.018853 12.07414 0.00000 7.99588 -0.025123 -0.000000 -0.087683 6.59489 0.00000 1.25294 0.025123 -0.000000 0.087683 1.67244 0.00000 2.13190 0.075152 -0.000000 0.012040 16.99660 0.00000 7.11692 -0.075152 -0.000000 -0.012040 0.28127 0.00000 2.83340 -0.046577 -0.000000 0.055002 18.38777 0.00000 6.41542 0.046577 -0.000000 -0.055002 10.74721 0.00000 7.04587 0.006321 -0.000000 0.002772 7.92183 0.00000 2.20294 -0.006321 -0.000000 -0.002772 9.20774 0.00000 7.27581 -0.019132 -0.000000 0.046650 9.46129 0.00000 1.97300 0.019132 -0.000000 -0.046650 4.13847 2.42475 6.70201 -0.003190 -0.011092 0.009486 14.53057 2.42475 2.54681 0.003190 -0.011092 -0.009486 24.26180 5.44989 2.55363 0.003190 0.011092 -0.009486 13.86970 5.44989 6.70883 -0.003190 0.011092 0.009486 2.99534 1.93323 5.72049 -0.039723 -0.020944 -0.029913 15.67370 1.93323 3.52833 0.039723 -0.020944 0.029913 25.40493 5.94141 3.53515 0.039723 0.020944 0.029913 12.72657 5.94141 5.72731 -0.039723 0.020944 -0.029913 20.44522 5.41217 0.60237 0.030575 -0.009658 -0.019845 17.68628 5.41217 8.66009 -0.030575 -0.009658 0.019845 7.95505 2.46247 8.65327 -0.030575 0.009658 0.019845 10.71399 2.46247 0.59555 0.030575 0.009658 -0.019845 20.62033 6.09688 1.98298 0.054651 -0.021742 -0.070729 17.51117 6.09688 7.27948 -0.054651 -0.021742 0.070729 7.77994 1.77776 7.27266 -0.054651 0.021742 0.070729 10.88910 1.77776 1.97616 0.054651 0.021742 -0.070729 20.10683 2.32005 5.28322 0.001461 -0.003397 -0.020174 18.02467 2.32005 3.97924 -0.001461 -0.003397 0.020174 8.29344 5.55459 3.97242 -0.001461 0.003397 0.020174 10.37560 5.55459 5.27640 0.001461 0.003397 -0.020174 19.96221 1.65396 6.71062 -0.004002 0.031356 -0.040015 18.16930 1.65396 2.55184 0.004002 0.031356 0.040015 8.43806 6.22068 2.54502 0.004002 -0.031356 0.040015 10.23097 6.22068 6.70380 -0.004002 -0.031356 -0.040015 3.64867 1.93720 3.01799 0.002776 -0.001048 0.023563 15.02037 1.93720 6.23083 -0.002776 -0.001048 -0.023563 24.75160 5.93744 6.23765 -0.002776 0.001048 -0.023563 13.37990 5.93744 3.02481 0.002776 0.001048 0.023563 22.15911 3.12134 2.69487 0.005915 0.028102 0.004682 15.97239 3.12134 6.56759 -0.005915 0.028102 -0.004682 6.24116 4.75330 6.56077 -0.005915 -0.028102 -0.004682 12.42788 4.75330 2.68805 0.005915 -0.028102 0.004682 13.02296 0.00000 7.70315 -0.014673 -0.000000 -0.031052 5.64608 0.00000 1.54567 0.014673 -0.000000 0.031052 12.06030 0.00000 8.97875 -0.031720 -0.000000 0.006781 6.60874 0.00000 0.27007 0.031720 -0.000000 -0.006781 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7508796603 eV energy without entropy= -690.7508796603 energy(sigma->0) = -690.75087966 d Force = 0.4487809E-02[ 0.371E-02, 0.527E-02] d Energy = 0.4515338E-02-0.275E-04 d Force = 0.2793617E+00[ 0.280E+00, 0.278E+00] d Ewald = 0.6186301E+00-0.339E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004515 1 .order -0.004495 -0.005279 -0.003710 (g-gl).g = 0.318E-01 g.g = 0.307E-01 gl.gl = 0.218E-01 g(Force) = 0.303E-01 g(Stress)= 0.423E-03 ortho = 0.139E-03 gamma = 1.45728 trial = 0.17078 opt step = 0.57470 (harmonic = 0.57470) maximal distance =0.02382387 next E = -690.755247 (d E = -0.00888) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.3849470E-02 (-0.7224868E+00) number of electron 559.9999996 magnetization augmentation part 35.0537949 magnetization free energy = -0.677293765238E+03 energy without entropy= -0.677293765238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.1338014E-01 (-0.1461550E-01) number of electron 559.9999996 magnetization augmentation part 35.0552612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9157 0.9157 free energy = -0.677307145374E+03 energy without entropy= -0.677307145374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.5316890E-03 (-0.2717832E-03) number of electron 559.9999996 magnetization augmentation part 35.0581755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5317 1.0297 2.0338 free energy = -0.677306613685E+03 energy without entropy= -0.677306613685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.3634484E-04 (-0.2048269E-03) number of electron 559.9999996 magnetization augmentation part 35.0597025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4079 2.3155 0.9541 0.9541 free energy = -0.677306650029E+03 energy without entropy= -0.677306650029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.2875890E-04 (-0.3366645E-04) number of electron 559.9999996 magnetization augmentation part 35.0586034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3642 2.4595 1.1049 1.1049 0.7875 free energy = -0.677306678788E+03 energy without entropy= -0.677306678788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.1383421E-05 (-0.6433690E-05) number of electron 559.9999996 magnetization augmentation part 35.0586034 magnetization free energy = -0.677306680172E+03 energy without entropy= -0.677306680172E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7066 2 -34.7066 3 -34.6019 4 -34.6019 5 -34.3860 6 -34.3860 7 -34.3860 8 -34.3860 9 -38.1940 10 -38.6001 11 -38.2970 12 -38.2970 13 -38.4643 14 -38.4643 15 -38.4643 16 -38.4643 17 -94.6202 18 -94.6202 19 -94.6202 20 -94.6202 21 -94.4948 22 -94.4948 23 -94.4948 24 -94.4948 25 -93.5211 26 -93.5211 27 -92.9647 28 -92.9647 29 -92.7417 30 -92.7417 31 -92.7417 32 -92.7417 33 -74.1773 34 -74.1773 35 -74.1773 36 -74.1773 37 -74.2610 38 -74.2610 39 -74.2610 40 -74.2610 41 -74.1365 42 -74.1364 43 -74.1365 44 -74.1364 45 -74.2320 46 -74.2320 47 -74.2320 48 -74.2320 49 -74.2607 50 -74.2607 51 -74.2607 52 -74.2607 53 -74.1743 54 -74.1743 55 -74.1743 56 -74.1743 57 -74.2600 58 -74.2600 59 -74.2600 60 -74.2600 61 -73.8565 62 -73.8565 63 -73.8565 64 -73.8565 65 -74.6806 66 -74.6806 67 -74.1298 68 -74.1298 69 -74.5105 70 -74.5105 71 -74.5105 72 -74.5105 73 -74.7223 74 -74.7223 75 -74.7223 76 -74.7223 77 -74.9374 78 -74.9374 79 -74.9374 80 -74.9374 81 -74.5470 82 -74.5470 83 -74.5470 84 -74.5470 85 -74.5560 86 -74.5560 87 -38.1511 88 -38.1511 89 -38.5491 90 -38.5491 91 -37.3966 92 -37.3966 93 -38.2152 94 -38.2152 95 -37.5780 96 -37.5781 97 -37.5780 98 -37.5781 99 -38.0290 100 -38.0291 101 -38.0290 102 -38.0291 103 -38.2206 104 -38.2206 105 -38.2206 106 -38.2206 107 -38.2053 108 -38.2054 109 -38.2053 110 -38.2054 111 -38.5151 112 -38.5151 113 -38.5151 114 -38.5151 115 -38.4479 116 -38.4479 117 -38.4479 118 -38.4479 119 -38.0444 120 -38.0444 121 -38.0444 122 -38.0444 123 -37.8312 124 -37.8312 125 -37.8312 126 -37.8312 127 -38.1221 128 -38.1221 129 -38.1241 130 -38.1241 E-fermi : 0.3118 XC(G=0): -8.9310 alpha+bet : -8.3247 Fermi energy: 0.3117776323 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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4.76014 2.69446 0.010238 -0.026347 0.001802 13.02371 0.00000 7.70213 0.042814 0.000000 -0.055298 5.64262 0.00000 1.54907 -0.042814 0.000000 0.055298 12.06279 0.00000 8.97725 -0.038912 0.000000 -0.025168 6.60355 0.00000 0.27395 0.038912 0.000000 0.025168 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7552389291 eV energy without entropy= -690.7552389291 energy(sigma->0) = -690.75523893 d Force = 0.4330571E-02[-0.106E-03, 0.877E-02] d Energy = 0.4359269E-02-0.287E-04 d Force = 0.6674400E+00[ 0.673E+00, 0.662E+00] d Ewald = 0.1475342E+01-0.808E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.2066642E-02 (-0.2059924E+00) number of electron 559.9999996 magnetization augmentation part 35.0572466 magnetization free energy = -0.677308745431E+03 energy without entropy= -0.677308745431E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.3951081E-02 (-0.4306109E-02) number of electron 559.9999996 magnetization augmentation part 35.0609872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9413 0.9413 free energy = -0.677312696511E+03 energy without entropy= -0.677312696511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.1788899E-03 (-0.7658586E-04) number of electron 559.9999996 magnetization augmentation part 35.0629689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5613 1.0218 2.1008 free energy = -0.677312517622E+03 energy without entropy= -0.677312517622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.1380593E-04 (-0.6261007E-04) number of electron 559.9999996 magnetization augmentation part 35.0633616 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4221 2.2914 0.9874 0.9874 free energy = -0.677312531427E+03 energy without entropy= -0.677312531427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.8986601E-05 (-0.1161420E-04) number of electron 559.9999996 magnetization augmentation part 35.0625806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3516 2.4097 1.1187 1.1187 0.7594 free energy = -0.677312540414E+03 energy without entropy= -0.677312540414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) :-0.4540780E-06 (-0.1150781E-05) number of electron 559.9999996 magnetization augmentation part 35.0625806 magnetization free energy = -0.677312540868E+03 energy without entropy= -0.677312540868E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7044 2 -34.7044 3 -34.6026 4 -34.6026 5 -34.3856 6 -34.3856 7 -34.3856 8 -34.3856 9 -38.1835 10 -38.6021 11 -38.2933 12 -38.2933 13 -38.4654 14 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3.78583 3.91774 0.016100 -0.020346 0.002854 20.38356 5.08362 6.12222 -0.067173 0.005136 -0.002264 17.73801 5.08362 3.15178 0.067173 0.005136 0.002264 8.01020 2.79341 3.14129 0.067173 -0.005136 0.002264 10.65575 2.79341 6.11174 -0.067173 -0.005136 -0.002264 20.50944 6.50865 4.13739 -0.052115 -0.012088 -0.011090 17.61214 6.50865 5.13661 0.052115 -0.012088 0.011090 7.88432 1.36837 5.12612 0.052115 0.012088 0.011090 10.78163 1.36837 4.12690 -0.052115 0.012088 -0.011090 20.06241 1.41985 8.73851 0.007943 0.034950 -0.010744 18.05916 1.41985 0.53549 -0.007943 0.034950 0.010744 8.33135 6.45717 0.52500 -0.007943 -0.034950 0.010744 10.33460 6.45717 8.72802 0.007943 -0.034950 -0.010744 20.83032 2.83263 1.51076 -0.033571 -0.013173 0.030456 17.29126 2.83263 7.76323 0.033571 -0.013173 -0.030456 7.56345 5.04440 7.75275 0.033571 0.013173 -0.030456 11.10250 5.04440 1.50028 -0.033571 0.013173 0.030456 22.43406 5.31895 4.88554 0.068453 -0.042635 -0.033031 15.68752 5.31895 4.38846 -0.068453 -0.042635 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19.96378 1.65536 6.70364 0.035543 -0.007431 -0.000172 18.15780 1.65536 2.57035 -0.035543 -0.007431 0.000172 8.42998 6.22167 2.55987 -0.035543 0.007431 0.000172 10.23597 6.22167 6.69316 0.035543 0.007431 -0.000172 3.65005 1.93344 3.02400 -0.011724 0.036069 0.022416 15.01590 1.93344 6.22903 0.011724 0.036069 -0.022416 24.74371 5.94358 6.23951 0.011724 -0.036069 -0.022416 13.37787 5.94358 3.03448 -0.011724 -0.036069 0.022416 22.14609 3.11419 2.70873 0.012674 0.021994 0.001310 15.97549 3.11419 6.56527 -0.012674 0.021994 -0.001310 6.24768 4.76284 6.55479 -0.012674 -0.021994 -0.001310 12.41827 4.76284 2.69824 0.012674 -0.021994 0.001310 13.02537 0.00000 7.70134 0.016747 -0.000000 -0.053340 5.64058 0.00000 1.55169 -0.016747 -0.000000 0.053340 12.06436 0.00000 8.97650 -0.045148 -0.000000 -0.037863 6.60159 0.00000 0.27652 0.045148 -0.000000 0.037863 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7606868240 eV energy without entropy= -690.7606868240 energy(sigma->0) = -690.76068682 d Force = 0.5380223E-02[ 0.445E-02, 0.631E-02] d Energy = 0.5447895E-02-0.677E-04 d Force =-0.3812400E-01[-0.406E-01,-0.357E-01] d Ewald = 0.1253117E+01-0.129E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005448 1 .order -0.005436 -0.006436 -0.004436 (g-gl).g = 0.251E-01 g.g = 0.259E-01 gl.gl = 0.307E-01 g(Force) = 0.253E-01 g(Stress)= 0.641E-03 ortho =-0.447E-03 gamma = 0.81597 trial = 0.25156 opt step = 0.80964 (harmonic = 0.80964) maximal distance =0.03101982 next E = -690.765595 (d E = -0.01036) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1214222E-01 (-0.1013799E+01) number of electron 559.9999993 magnetization augmentation part 35.0604363 magnetization free energy = -0.677300398194E+03 energy without entropy= -0.677300398194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.1917059E-01 (-0.2101844E-01) number of electron 559.9999993 magnetization augmentation part 35.0690192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9390 0.9390 free energy = -0.677319568781E+03 energy without entropy= -0.677319568781E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.9352600E-03 (-0.3736234E-03) number of electron 559.9999993 magnetization augmentation part 35.0728221 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5659 1.0217 2.1100 free energy = -0.677318633521E+03 energy without entropy= -0.677318633521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.3094505E-04 (-0.3130352E-03) number of electron 559.9999993 magnetization augmentation part 35.0735222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4208 2.2911 0.9857 0.9857 free energy = -0.677318664466E+03 energy without entropy= -0.677318664466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.4080602E-04 (-0.5760066E-04) number of electron 559.9999993 magnetization augmentation part 35.0717891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 2.4033 1.1208 1.1208 0.7577 free energy = -0.677318705272E+03 energy without entropy= -0.677318705272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.1423177E-06 (-0.6326780E-05) number of electron 559.9999993 magnetization augmentation part 35.0717891 magnetization free energy = -0.677318705414E+03 energy without entropy= -0.677318705414E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7002 2 -34.7002 3 -34.6046 4 -34.6046 5 -34.3863 6 -34.3863 7 -34.3863 8 -34.3863 9 -38.1614 10 -38.6054 11 -38.2861 12 -38.2861 13 -38.4673 14 -38.4673 15 -38.4673 16 -38.4673 17 -94.5934 18 -94.5934 19 -94.5934 20 -94.5934 21 -94.5019 22 -94.5019 23 -94.5019 24 -94.5019 25 -93.5264 26 -93.5264 27 -92.9661 28 -92.9661 29 -92.7580 30 -92.7580 31 -92.7580 32 -92.7580 33 -74.1884 34 -74.1884 35 -74.1884 36 -74.1884 37 -74.2363 38 -74.2363 39 -74.2363 40 -74.2363 41 -74.1296 42 -74.1296 43 -74.1296 44 -74.1296 45 -74.1969 46 -74.1969 47 -74.1969 48 -74.1969 49 -74.2686 50 -74.2686 51 -74.2686 52 -74.2686 53 -74.1713 54 -74.1713 55 -74.1713 56 -74.1713 57 -74.2430 58 -74.2430 59 -74.2430 60 -74.2430 61 -73.8624 62 -73.8624 63 -73.8624 64 -73.8624 65 -74.6834 66 -74.6834 67 -74.1016 68 -74.1016 69 -74.5041 70 -74.5041 71 -74.5041 72 -74.5041 73 -74.7063 74 -74.7063 75 -74.7063 76 -74.7063 77 -74.9415 78 -74.9415 79 -74.9415 80 -74.9415 81 -74.5352 82 -74.5351 83 -74.5352 84 -74.5351 85 -74.5572 86 -74.5572 87 -38.1033 88 -38.1033 89 -38.5573 90 -38.5573 91 -37.3471 92 -37.3471 93 -38.1856 94 -38.1856 95 -37.5679 96 -37.5680 97 -37.5679 98 -37.5680 99 -38.0162 100 -38.0162 101 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-0.028918 0.061489 3.54422 2.90805 3.14048 0.022434 0.060727 -0.003282 15.12089 2.90805 6.11661 -0.022434 0.060727 0.003282 24.84658 4.96966 6.13050 -0.022434 -0.060727 0.003282 13.26991 4.96966 3.15437 0.022434 -0.060727 -0.003282 12.07894 0.00000 7.99009 0.010983 -0.000000 0.008283 6.58617 0.00000 1.26700 -0.010983 -0.000000 -0.008283 1.66060 0.00000 2.15459 -0.155028 -0.000000 -0.051593 17.00451 0.00000 7.10250 0.155028 -0.000000 0.051593 0.25060 0.00000 2.82994 0.013364 -0.000000 -0.057130 18.41451 0.00000 6.42715 -0.013364 -0.000000 0.057130 10.74485 0.00000 7.04826 -0.057687 -0.000000 -0.022041 7.92026 0.00000 2.20882 0.057687 -0.000000 0.022041 9.20238 0.00000 7.28397 0.033060 -0.000000 -0.014271 9.46274 0.00000 1.97312 -0.033060 -0.000000 0.014271 4.16430 2.42514 6.70501 -0.056547 0.022476 -0.025573 14.50081 2.42514 2.55208 0.056547 0.022476 0.025573 24.22649 5.45257 2.56597 0.056547 -0.022476 0.025573 13.88999 5.45257 6.71890 -0.056547 -0.022476 -0.025573 3.00431 1.93771 5.73993 -0.000181 0.054979 -0.017031 15.66080 1.93771 3.51716 0.000181 0.054979 0.017031 25.38648 5.94000 3.53105 0.000181 -0.054979 0.017031 12.73000 5.94000 5.75382 -0.000181 -0.054979 -0.017031 20.40931 5.39458 0.58628 0.022059 -0.016929 -0.004737 17.70718 5.39458 8.69858 -0.022059 -0.016929 0.004737 7.98149 2.48313 8.68469 -0.022059 0.016929 0.004737 10.68362 2.48313 0.57239 0.022059 0.016929 -0.004737 20.64323 6.08509 1.94910 0.058411 -0.015052 -0.057948 17.47326 6.08509 7.33576 -0.058411 -0.015052 0.057948 7.74757 1.79263 7.32187 -0.058411 0.015052 0.057948 10.91754 1.79263 1.93521 0.058411 0.015052 -0.057948 20.09668 2.33740 5.27886 0.074114 0.003226 -0.091076 18.01981 2.33740 4.00601 -0.074114 0.003226 0.091076 8.29412 5.54031 3.99212 -0.074114 -0.003226 0.091076 10.37099 5.54031 5.26497 0.074114 -0.003226 -0.091076 19.96670 1.65624 6.69938 0.064166 -0.032887 0.018027 18.14979 1.65624 2.58548 -0.064166 -0.032887 -0.018027 8.42410 6.22147 2.57159 -0.064166 0.032887 -0.018027 10.24101 6.22147 6.68549 0.064166 0.032887 0.018027 3.65130 1.93147 3.02912 -0.017222 -0.020865 0.010392 15.01381 1.93147 6.22797 0.017222 -0.020865 -0.010392 24.73950 5.94625 6.24186 0.017222 0.020865 -0.010392 13.37699 5.94625 3.04301 -0.017222 0.020865 0.010392 22.13770 3.10889 2.72053 0.017753 0.012227 0.000270 15.97878 3.10889 6.56434 -0.017753 0.012227 -0.000270 6.25309 4.76883 6.55045 -0.017753 -0.012227 -0.000270 12.41202 4.76883 2.70664 0.017753 -0.012227 0.000270 13.02904 0.00000 7.69959 -0.039651 -0.000000 -0.049577 5.63607 0.00000 1.55749 0.039651 -0.000000 0.049577 12.06785 0.00000 8.97485 -0.059113 -0.000000 -0.066530 6.59726 0.00000 0.28224 0.059113 -0.000000 0.066530 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7657793424 eV energy without entropy= -690.7657793424 energy(sigma->0) = -690.76577934 d Force = 0.5403705E-02[ 0.942E-03, 0.987E-02] d Energy = 0.5092518E-02 0.311E-03 d Force =-0.1032148E+00[-0.115E+00,-0.916E-01] d Ewald = 0.2766739E+01-0.287E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.4835336E-02 (-0.1877792E+00) number of electron 559.9999997 magnetization augmentation part 35.0698562 magnetization free energy = -0.677323540608E+03 energy without entropy= -0.677323540608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.3603227E-02 (-0.3865370E-02) number of electron 559.9999997 magnetization augmentation part 35.0704062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8809 0.8809 free energy = -0.677327143835E+03 energy without entropy= -0.677327143835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1167664E-03 (-0.6282296E-04) number of electron 559.9999997 magnetization augmentation part 35.0699544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5641 0.9958 2.1324 free energy = -0.677327027069E+03 energy without entropy= -0.677327027069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.2619422E-04 (-0.6821122E-04) number of electron 559.9999997 magnetization augmentation part 35.0700994 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3818 2.3378 0.9401 0.8674 free energy = -0.677327053263E+03 energy without entropy= -0.677327053263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.2396140E-05 (-0.1127070E-04) number of electron 559.9999997 magnetization augmentation part 35.0699672 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3384 2.4939 1.0285 1.0285 0.8026 free energy = -0.677327055659E+03 energy without entropy= -0.677327055659E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.1203778E-05 (-0.2435431E-05) number of electron 559.9999997 magnetization augmentation part 35.0699672 magnetization free energy = -0.677327054455E+03 energy without entropy= -0.677327054455E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7002 2 -34.7002 3 -34.6057 4 -34.6057 5 -34.3898 6 -34.3899 7 -34.3898 8 -34.3899 9 -38.1549 10 -38.6058 11 -38.2844 12 -38.2844 13 -38.4646 14 -38.4646 15 -38.4646 16 -38.4646 17 -94.5924 18 -94.5924 19 -94.5924 20 -94.5924 21 -94.5040 22 -94.5040 23 -94.5040 24 -94.5040 25 -93.5274 26 -93.5274 27 -92.9653 28 -92.9653 29 -92.7636 30 -92.7636 31 -92.7636 32 -92.7636 33 -74.1922 34 -74.1922 35 -74.1922 36 -74.1922 37 -74.2313 38 -74.2313 39 -74.2313 40 -74.2313 41 -74.1250 42 -74.1250 43 -74.1250 44 -74.1250 45 -74.1958 46 -74.1958 47 -74.1958 48 -74.1958 49 -74.2617 50 -74.2617 51 -74.2617 52 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XC(G=0): -8.9328 alpha+bet : -8.3297 Fermi energy: 0.2187933353 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4431 2.00000 2 -27.4431 2.00000 3 -27.3577 2.00000 4 -27.3576 2.00000 5 -27.1395 2.00000 6 -27.1393 2.00000 7 -27.1322 2.00000 8 -27.1319 2.00000 9 -23.1749 2.00000 10 -23.1635 2.00000 11 -23.1077 2.00000 12 -23.1041 2.00000 13 -22.9952 2.00000 14 -22.9887 2.00000 15 -22.9280 2.00000 16 -22.9224 2.00000 17 -19.7258 2.00000 18 -19.6952 2.00000 19 -19.6142 2.00000 20 -19.5744 2.00000 21 -19.5612 2.00000 22 -19.5353 2.00000 23 -19.3943 2.00000 24 -19.3643 2.00000 25 -19.3595 2.00000 26 -19.3428 2.00000 27 -19.3319 2.00000 28 -19.3027 2.00000 29 -19.2775 2.00000 30 -19.2685 2.00000 31 -19.2666 2.00000 32 -19.2636 2.00000 33 -19.1214 2.00000 34 -19.1198 2.00000 35 -19.0998 2.00000 36 -19.0901 2.00000 37 -18.9945 2.00000 38 -18.9388 2.00000 39 -18.9387 2.00000 40 -18.9059 2.00000 41 -18.9024 2.00000 42 -18.8979 2.00000 43 -18.8848 2.00000 44 -18.8647 2.00000 45 -18.8363 2.00000 46 -18.8146 2.00000 47 -18.7933 2.00000 48 -18.7917 2.00000 49 -18.7775 2.00000 50 -18.7767 2.00000 51 -18.7478 2.00000 52 -18.7182 2.00000 53 -18.7057 2.00000 54 -18.7008 2.00000 55 -18.6933 2.00000 56 -18.6854 2.00000 57 -18.6732 2.00000 58 -18.6631 2.00000 59 -18.6550 2.00000 60 -18.6355 2.00000 61 -18.6332 2.00000 62 -18.6112 2.00000 63 -13.2547 2.00000 64 -13.2529 2.00000 65 -12.6176 2.00000 66 -12.6127 2.00000 67 -12.5713 2.00000 68 -12.5664 2.00000 69 -12.4414 2.00000 70 -12.4392 2.00000 71 -10.9849 2.00000 72 -10.9845 2.00000 73 -10.9722 2.00000 74 -10.9676 2.00000 75 -10.9338 2.00000 76 -10.9335 2.00000 77 -10.8928 2.00000 78 -10.8913 2.00000 79 -10.8626 2.00000 80 -10.8619 2.00000 81 -10.8618 2.00000 82 -10.8575 2.00000 83 -10.7473 2.00000 84 -10.7343 2.00000 85 -10.7115 2.00000 86 -10.7035 2.00000 87 -10.6768 2.00000 88 -10.6744 2.00000 89 -10.6549 2.00000 90 -10.6503 2.00000 91 -10.6446 2.00000 92 -10.6420 2.00000 93 -10.6326 2.00000 94 -10.6321 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2.00000 145 -5.7598 2.00000 146 -5.7534 2.00000 147 -5.5526 2.00000 148 -5.5118 2.00000 149 -4.9289 2.00000 150 -4.9230 2.00000 151 -4.6387 2.00000 152 -4.6016 2.00000 153 -4.6016 2.00000 154 -4.5623 2.00000 155 -4.4977 2.00000 156 -4.4678 2.00000 157 -4.4277 2.00000 158 -4.3399 2.00000 159 -4.3264 2.00000 160 -4.2731 2.00000 161 -4.2148 2.00000 162 -4.2080 2.00000 163 -4.1916 2.00000 164 -4.1150 2.00000 165 -4.0967 2.00000 166 -4.0437 2.00000 167 -4.0369 2.00000 168 -3.9503 2.00000 169 -3.5628 2.00000 170 -3.5521 2.00000 171 -3.5282 2.00000 172 -3.4667 2.00000 173 -3.3591 2.00000 174 -3.3362 2.00000 175 -3.3190 2.00000 176 -3.2080 2.00000 177 -3.1804 2.00000 178 -3.1698 2.00000 179 -3.1422 2.00000 180 -3.0237 2.00000 181 -3.0203 2.00000 182 -3.0021 2.00000 183 -2.9893 2.00000 184 -2.9576 2.00000 185 -2.9214 2.00000 186 -2.9019 2.00000 187 -2.8865 2.00000 188 -2.8727 2.00000 189 -2.8567 2.00000 190 -2.8405 2.00000 191 -2.7347 2.00000 192 -2.7267 2.00000 193 -2.7093 2.00000 194 -2.6726 2.00000 195 -2.6645 2.00000 196 -2.6359 2.00000 197 -2.6118 2.00000 198 -2.5993 2.00000 199 -2.5961 2.00000 200 -2.5415 2.00000 201 -2.4721 2.00000 202 -2.4099 2.00000 203 -2.3991 2.00000 204 -2.3323 2.00000 205 -2.3081 2.00000 206 -2.2873 2.00000 207 -2.2724 2.00000 208 -2.2342 2.00000 209 -2.1690 2.00000 210 -2.1616 2.00000 211 -2.0672 2.00000 212 -2.0396 2.00000 213 -1.9694 2.00000 214 -1.9685 2.00000 215 -1.9256 2.00000 216 -1.8994 2.00000 217 -1.8900 2.00000 218 -1.8571 2.00000 219 -1.7831 2.00000 220 -1.7575 2.00000 221 -1.6763 2.00000 222 -1.6643 2.00000 223 -1.6197 2.00000 224 -1.5422 2.00000 225 -1.4445 2.00000 226 -1.4279 2.00000 227 -1.4128 2.00000 228 -1.3128 2.00000 229 -1.3098 2.00000 230 -1.2847 2.00000 231 -1.2755 2.00000 232 -1.2412 2.00000 233 -1.2062 2.00000 234 -1.1791 2.00000 235 -1.0814 2.00000 236 -1.0732 2.00000 237 -0.9973 2.00000 238 -0.9503 2.00000 239 -0.9386 2.00000 240 -0.8947 2.00000 241 -0.8749 2.00000 242 -0.8707 2.00000 243 -0.8351 2.00000 244 -0.8286 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-.639E-03 0.581E-07 -.510E-03 ----------------------------------------------------------------------------------------------- -.119E-09 -.112E-09 0.320E-09 -.266E-12 0.177E-12 -.171E-12 -.284E-13 0.178E-14 -.160E-13 0.890E-11 -.215E-11 -.308E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27636 0.00000 3.99855 -0.018598 0.000000 0.018662 5.38913 0.00000 5.26086 0.018598 0.000000 -0.018662 3.02027 0.00000 8.45885 -0.026917 0.000000 0.007189 15.64522 0.00000 0.80057 0.026917 0.000000 -0.007189 22.59101 4.95872 7.83991 0.004339 0.003553 -0.025222 15.52492 4.95872 1.44996 -0.004339 0.003553 0.025222 5.79970 2.91942 1.43474 -0.004339 -0.003553 0.025222 12.86579 2.91942 7.82468 0.004339 -0.003553 -0.025222 9.33274 0.00000 4.62971 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.47013 3.93907 4.62209 0.000000 0.000000 0.000000 14.19535 3.93907 4.63732 0.000000 0.000000 0.000000 19.26479 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-0.010310 0.000135 12.40996 4.77145 2.71038 0.017984 -0.010310 -0.000135 13.03083 0.00000 7.69889 -0.056042 0.000000 -0.045409 5.63465 0.00000 1.56052 0.056042 0.000000 0.045409 12.06932 0.00000 8.97419 -0.060874 0.000000 -0.057752 6.59616 0.00000 0.28523 0.060874 0.000000 0.057752 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7720479066 eV energy without entropy= -690.7720479066 energy(sigma->0) = -690.77204791 d Force = 0.6373935E-02[ 0.564E-02, 0.710E-02] d Energy = 0.6268564E-02 0.105E-03 d Force = 0.3632087E+01[ 0.363E+01, 0.363E+01] d Ewald = 0.3769757E+01-0.138E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006269 1 .order -0.006263 -0.006969 -0.005557 (g-gl).g = 0.369E-01 g.g = 0.396E-01 gl.gl = 0.259E-01 g(Force) = 0.386E-01 g(Stress)= 0.106E-02 ortho = 0.408E-03 gamma = 1.42333 trial = 0.17331 opt step = 0.69323 (harmonic = 0.85489) maximal distance =0.03974101 next E = -690.782969 (d E = -0.01719) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1430488E-01 (-0.1688255E+01) number of electron 560.0000016 magnetization augmentation part 35.0658162 magnetization free energy = -0.677312750784E+03 energy without entropy= -0.677312750784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.3202927E-01 (-0.3444355E-01) number of electron 560.0000016 magnetization augmentation part 35.0682322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8732 0.8732 free energy = -0.677344780050E+03 energy without entropy= -0.677344780050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1122352E-02 (-0.5528690E-03) number of electron 560.0000016 magnetization augmentation part 35.0658548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5681 0.9940 2.1422 free energy = -0.677343657697E+03 energy without entropy= -0.677343657697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1800212E-03 (-0.6233469E-03) number of electron 560.0000016 magnetization augmentation part 35.0658134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 2.3369 0.9468 0.8598 free energy = -0.677343837718E+03 energy without entropy= -0.677343837718E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.1603641E-04 (-0.1023419E-03) number of electron 560.0000016 magnetization augmentation part 35.0655378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3372 2.4908 1.0276 1.0276 0.8029 free energy = -0.677343853755E+03 energy without entropy= -0.677343853755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) : 0.1038952E-04 (-0.2169105E-04) number of electron 560.0000016 magnetization augmentation part 35.0653670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3188 2.5197 0.9552 0.9552 1.0820 1.0820 free energy = -0.677343843365E+03 energy without entropy= -0.677343843365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7776 total energy-change (2. order) : 0.9656287E-05 (-0.3079914E-05) number of electron 560.0000016 magnetization augmentation part 35.0653670 magnetization free energy = -0.677343833709E+03 energy without entropy= -0.677343833709E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7037 2 -34.7037 3 -34.6076 4 -34.6076 5 -34.4008 6 -34.4008 7 -34.4008 8 -34.4008 9 -38.1431 10 -38.6020 11 -38.2812 12 -38.2812 13 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7821440646 eV energy without entropy= -690.7821440646 energy(sigma->0) = -690.78214406 d Force = 0.1013903E-01[ 0.335E-02, 0.169E-01] d Energy = 0.1009616E-01 0.429E-04 d Force = 0.1088583E+02[ 0.109E+02, 0.109E+02] d Ewald = 0.1130530E+02-0.419E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.8719967E-04 (-0.1191387E+00) number of electron 560.0000019 magnetization augmentation part 35.0637729 magnetization free energy = -0.677343930565E+03 energy without entropy= -0.677343930565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.2290046E-02 (-0.2459739E-02) number of electron 560.0000019 magnetization augmentation part 35.0641784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8751 0.8751 free energy = -0.677346220611E+03 energy without entropy= -0.677346220611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.8333867E-04 (-0.3957803E-04) number of electron 560.0000019 magnetization augmentation part 35.0638739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5601 0.9938 2.1265 free energy = -0.677346137272E+03 energy without entropy= -0.677346137272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1169896E-04 (-0.4487504E-04) number of electron 560.0000019 magnetization augmentation part 35.0640344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3767 2.3262 0.9439 0.8601 free energy = -0.677346148971E+03 energy without entropy= -0.677346148971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.1246292E-05 (-0.7393527E-05) number of electron 560.0000019 magnetization augmentation part 35.0640344 magnetization free energy = -0.677346150218E+03 energy without entropy= -0.677346150218E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7048 2 -34.7048 3 -34.6085 4 -34.6085 5 -34.4043 6 -34.4043 7 -34.4043 8 -34.4043 9 -38.1391 10 -38.6007 11 -38.2807 12 -38.2807 13 -38.4537 14 -38.4537 15 -38.4537 16 -38.4537 17 -94.5901 18 -94.5901 19 -94.5901 20 -94.5901 21 -94.5106 22 -94.5106 23 -94.5106 24 -94.5106 25 -93.5308 26 -93.5308 27 -92.9627 28 -92.9627 29 -92.7867 30 -92.7867 31 -92.7867 32 -92.7867 33 -74.2059 34 -74.2059 35 -74.2059 36 -74.2059 37 -74.2149 38 -74.2149 39 -74.2149 40 -74.2149 41 -74.1097 42 -74.1097 43 -74.1097 44 -74.1097 45 -74.1941 46 -74.1941 47 -74.1941 48 -74.1941 49 -74.2348 50 -74.2348 51 -74.2348 52 -74.2348 53 -74.1610 54 -74.1610 55 -74.1610 56 -74.1610 57 -74.2542 58 -74.2542 59 -74.2542 60 -74.2542 61 -73.9050 62 -73.9050 63 -73.9050 64 -73.9050 65 -74.6857 66 -74.6857 67 -74.0768 68 -74.0768 69 -74.5178 70 -74.5178 71 -74.5178 72 -74.5178 73 -74.6727 74 -74.6727 75 -74.6727 76 -74.6727 77 -74.9230 78 -74.9230 79 -74.9230 80 -74.9230 81 -74.5259 82 -74.5259 83 -74.5259 84 -74.5259 85 -74.5587 86 -74.5587 87 -38.1762 88 -38.1762 89 -38.5825 90 -38.5825 91 -37.3292 92 -37.3292 93 -38.1630 94 -38.1630 95 -37.6022 96 -37.6022 97 -37.6022 98 -37.6022 99 -38.0557 100 -38.0556 101 -38.0557 102 -38.0556 103 -38.1928 104 -38.1927 105 -38.1928 106 -38.1927 107 -38.1360 108 -38.1359 109 -38.1360 110 -38.1359 111 -38.5135 112 -38.5134 113 -38.5135 114 -38.5134 115 -38.4503 116 -38.4503 117 -38.4503 118 -38.4503 119 -38.0592 120 -38.0592 121 -38.0592 122 -38.0592 123 -37.8045 124 -37.8044 125 -37.8045 126 -37.8044 127 -38.0766 128 -38.0766 129 -38.1325 130 -38.1325 E-fermi : 0.2176 XC(G=0): -8.9331 alpha+bet : -8.3303 Fermi energy: 0.2175756741 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4479 2.00000 2 -27.4479 2.00000 3 -27.3608 2.00000 4 -27.3607 2.00000 5 -27.1538 2.00000 6 -27.1536 2.00000 7 -27.1464 2.00000 8 -27.1462 2.00000 9 -23.1539 2.00000 10 -23.1423 2.00000 11 -23.0865 2.00000 12 -23.0830 2.00000 13 -22.9808 2.00000 14 -22.9745 2.00000 15 -22.9140 2.00000 16 -22.9086 2.00000 17 -19.7022 2.00000 18 -19.6687 2.00000 19 -19.5886 2.00000 20 -19.5482 2.00000 21 -19.5424 2.00000 22 -19.5236 2.00000 23 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5.75863 -0.036042 -0.023954 -0.038777 15.65405 1.94423 3.50961 0.036042 -0.023954 0.038777 25.37750 5.93552 3.52992 0.036042 0.023954 0.038777 12.73631 5.93552 5.77894 -0.036042 0.023954 -0.038777 20.38391 5.37725 0.57174 0.023307 -0.026854 -0.005503 17.72990 5.37725 8.73711 -0.023307 -0.026854 0.005503 8.00645 2.50249 8.71681 -0.023307 0.026854 0.005503 10.66045 2.50249 0.55144 0.023307 0.026854 -0.005503 20.67287 6.07242 1.91484 0.053353 -0.011768 -0.042571 17.44094 6.07242 7.39401 -0.053353 -0.011768 0.042571 7.71749 1.80733 7.37371 -0.053353 0.011768 0.042571 10.94942 1.80733 1.89454 0.053353 0.011768 -0.042571 20.09489 2.35282 5.27480 0.000421 -0.000308 0.010303 18.01892 2.35282 4.03405 -0.000421 -0.000308 -0.010303 8.29547 5.52693 4.01375 -0.000421 0.000308 -0.010303 10.37144 5.52693 5.25450 0.000421 0.000308 0.010303 19.97955 1.65693 6.69239 0.042242 0.007896 -0.018276 18.13426 1.65693 2.61647 -0.042242 0.007896 0.018276 8.41081 6.22282 2.59616 -0.042242 -0.007896 0.018276 10.25610 6.22282 6.67209 0.042242 -0.007896 -0.018276 3.65385 1.92658 3.04143 -0.033481 -0.026526 -0.000072 15.01306 1.92658 6.22682 0.033481 -0.026526 0.000072 24.73651 5.95317 6.24712 0.033481 0.026526 0.000072 13.37730 5.95317 3.06173 -0.033481 0.026526 -0.000072 22.12559 3.09835 2.74491 0.019084 0.002842 -0.002584 15.98822 3.09835 6.56395 -0.019084 0.002842 0.002584 6.26477 4.78139 6.54364 -0.019084 -0.002842 0.002584 12.40214 4.78139 2.72460 0.019084 -0.002842 -0.002584 13.03763 0.00000 7.69624 -0.117419 0.000000 -0.029980 5.62928 0.00000 1.57201 0.117419 0.000000 0.029980 12.07493 0.00000 8.97166 -0.067663 0.000000 -0.026258 6.59198 0.00000 0.29659 0.067663 0.000000 0.026258 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7825496179 eV energy without entropy= -690.7825496179 energy(sigma->0) = -690.78254962 d Force = 0.3626162E-03[-0.165E-03, 0.891E-03] d Energy = 0.4055533E-03-0.429E-04 d Force = 0.2889065E+01[ 0.289E+01, 0.289E+01] d Ewald = 0.3000926E+01-0.112E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.2780291E-02 (-0.3720840E+00) number of electron 560.0000021 magnetization augmentation part 35.0629585 magnetization free energy = -0.677348929263E+03 energy without entropy= -0.677348929263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.7530430E-02 (-0.8224211E-02) number of electron 560.0000021 magnetization augmentation part 35.0604833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0382 1.0382 free energy = -0.677356459693E+03 energy without entropy= -0.677356459693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.4007822E-03 (-0.1509002E-03) number of electron 560.0000021 magnetization augmentation part 35.0603387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5521 1.0396 2.0647 free energy = -0.677356058910E+03 energy without entropy= -0.677356058910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1360485E-04 (-0.1140628E-03) number of electron 560.0000021 magnetization augmentation part 35.0608810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 2.3539 1.0295 1.0295 free energy = -0.677356072515E+03 energy without entropy= -0.677356072515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.8835596E-05 (-0.1894411E-04) number of electron 560.0000021 magnetization augmentation part 35.0607967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3828 2.4888 1.1288 1.1288 0.7848 free energy = -0.677356081351E+03 energy without entropy= -0.677356081351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7680 total energy-change (2. order) : 0.4452741E-06 (-0.2493844E-05) number of electron 560.0000021 magnetization augmentation part 35.0607967 magnetization free energy = -0.677356080906E+03 energy without entropy= -0.677356080906E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7002 2 -34.7002 3 -34.6053 4 -34.6053 5 -34.4017 6 -34.4017 7 -34.4017 8 -34.4017 9 -38.1231 10 -38.6168 11 -38.2721 12 -38.2721 13 -38.4614 14 -38.4614 15 -38.4614 16 -38.4614 17 -94.5933 18 -94.5933 19 -94.5933 20 -94.5933 21 -94.5095 22 -94.5095 23 -94.5095 24 -94.5095 25 -93.5320 26 -93.5320 27 -92.9685 28 -92.9685 29 -92.7901 30 -92.7901 31 -92.7901 32 -92.7901 33 -74.2116 34 -74.2116 35 -74.2116 36 -74.2116 37 -74.2244 38 -74.2244 39 -74.2244 40 -74.2244 41 -74.1230 42 -74.1230 43 -74.1230 44 -74.1230 45 -74.1784 46 -74.1783 47 -74.1784 48 -74.1783 49 -74.2414 50 -74.2414 51 -74.2414 52 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7.6969 0.00000 296 7.7004 0.00000 297 7.8163 0.00000 298 7.8197 0.00000 299 7.9980 0.00000 300 8.0131 0.00000 301 8.0214 0.00000 302 8.0293 0.00000 303 8.0840 0.00000 304 8.1797 0.00000 305 8.2462 0.00000 306 8.2783 0.00000 307 8.2890 0.00000 308 8.3211 0.00000 309 8.3436 0.00000 310 8.4169 0.00000 311 8.4613 0.00000 312 8.4808 0.00000 313 8.4857 0.00000 314 8.5140 0.00000 315 8.5162 0.00000 316 8.5256 0.00000 317 8.5676 0.00000 318 8.5818 0.00000 319 8.6220 0.00000 320 8.6464 0.00000 321 8.6681 0.00000 322 8.7445 0.00000 323 8.8070 0.00000 324 8.8478 0.00000 325 8.8743 0.00000 326 8.8859 0.00000 327 8.9235 0.00000 328 8.9807 0.00000 329 9.0112 0.00000 330 9.0183 0.00000 331 9.0392 0.00000 332 9.0702 0.00000 333 9.0882 0.00000 334 9.1145 0.00000 335 9.1782 0.00000 336 9.2219 0.00000 337 9.2265 0.00000 338 9.2588 0.00000 339 9.3350 0.00000 340 9.3742 0.00000 341 9.4003 0.00000 342 9.4214 0.00000 343 9.4478 0.00000 344 9.4511 0.00000 345 9.4683 0.00000 346 9.5126 0.00000 347 9.5266 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0.800E+01 -.521E-03 0.109E-06 -.362E-04 ----------------------------------------------------------------------------------------------- 0.651E-10 -.850E-10 -.156E-09 -.568E-13 -.404E-12 0.568E-13 -.151E-13 -.888E-14 0.178E-14 -.250E-11 0.851E-12 0.237E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27224 0.00000 4.01320 -0.017728 -0.000000 0.014536 5.39609 0.00000 5.25878 0.017728 -0.000000 -0.014536 3.03220 0.00000 8.46955 -0.042798 -0.000000 0.013469 15.63613 0.00000 0.80243 0.042798 -0.000000 -0.013469 22.59214 4.96224 7.85731 0.008197 0.003037 -0.032580 15.52246 4.96224 1.45957 -0.008197 0.003037 0.032580 5.79933 2.91834 1.43712 -0.008197 -0.003037 0.032580 12.86900 2.91834 7.83486 0.008197 -0.003037 -0.032580 9.33417 0.00000 4.63599 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.47260 3.94029 4.62477 0.000000 -0.000000 0.000000 14.19573 3.94029 4.64721 0.000000 -0.000000 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4.78511 6.54189 -0.037483 -0.007110 -0.004692 12.40008 4.78511 2.73009 0.037483 -0.007110 0.004692 13.03904 0.00000 7.69521 -0.033474 -0.000000 -0.044042 5.62929 0.00000 1.57678 0.033474 -0.000000 0.044042 12.07665 0.00000 8.97069 -0.056393 -0.000000 -0.034384 6.59169 0.00000 0.30129 0.056393 -0.000000 0.034384 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7880585280 eV energy without entropy= -690.7880585280 energy(sigma->0) = -690.78805853 d Force = 0.5358105E-02[ 0.178E-02, 0.894E-02] d Energy = 0.5508910E-02-0.151E-03 d Force = 0.1808763E+01[ 0.179E+01, 0.183E+01] d Ewald = 0.1610389E+01 0.198E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005509 1 .order -0.005466 -0.009083 -0.001849 (g-gl).g = 0.310E-01 g.g = 0.304E-01 gl.gl = 0.396E-01 g(Force) = 0.303E-01 g(Stress)= 0.118E-03 ortho =-0.741E-03 gamma = 0.78203 trial = 0.30489 opt step = 0.37954 (harmonic = 0.38283) maximal distance =0.01779495 next E = -690.788286 (d E = -0.00574) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) :-0.9193653E-03 (-0.2237592E-01) number of electron 560.0000020 magnetization augmentation part 35.0604823 magnetization free energy = -0.677357000716E+03 energy without entropy= -0.677357000716E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.4603058E-03 (-0.5013296E-03) number of electron 560.0000020 magnetization augmentation part 35.0598872 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0413 1.0413 free energy = -0.677357461022E+03 energy without entropy= -0.677357461022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.2401986E-04 (-0.9168873E-05) number of electron 560.0000020 magnetization augmentation part 35.0599620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5562 1.0404 2.0721 free energy = -0.677357437002E+03 energy without entropy= -0.677357437002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.2910601E-06 (-0.6846740E-05) number of electron 560.0000020 magnetization augmentation part 35.0599620 magnetization free energy = -0.677357437293E+03 energy without entropy= -0.677357437293E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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4.51419 -0.002386 0.039872 0.031984 7.44340 2.63330 4.49122 -0.002386 -0.039872 0.031984 11.22528 2.63330 4.78168 0.002386 -0.039872 -0.031984 16.75572 2.68488 9.15539 -0.087039 -0.022023 0.032481 21.35907 2.68488 0.16345 0.087039 -0.022023 -0.032481 11.63601 5.19591 0.14048 0.087039 0.022023 -0.032481 7.03267 5.19591 9.13242 -0.087039 0.022023 0.032481 3.83093 0.00000 2.39421 -0.004077 0.000000 0.018409 14.83775 0.00000 6.87869 0.004077 0.000000 -0.018409 2.19732 0.00000 5.49697 -0.003062 0.000000 -0.020915 16.47136 0.00000 3.77593 0.003062 0.000000 0.020915 22.84979 6.12999 1.44210 0.006763 0.000228 -0.015552 15.26501 6.12999 7.87674 -0.006763 0.000228 0.015552 5.54195 1.75079 7.85377 -0.006763 -0.000228 0.015552 13.12673 1.75079 1.41913 0.006763 -0.000228 -0.015552 20.09276 3.84509 8.58249 0.025103 -0.007963 0.039077 18.02203 3.84509 0.73635 -0.025103 -0.007963 -0.039077 8.29897 4.03569 0.71338 -0.025103 0.007963 -0.039077 10.36971 4.03569 8.55952 0.025103 0.007963 0.039077 20.54166 4.09958 3.95663 -0.017204 -0.033605 -0.005071 17.57313 4.09958 5.36221 0.017204 -0.033605 0.005071 7.85007 3.78121 5.33924 0.017204 0.033605 0.005071 10.81861 3.78121 3.93366 -0.017204 0.033605 -0.005071 20.38100 5.08713 6.15555 -0.001837 0.003694 -0.025233 17.73379 5.08713 3.16329 0.001837 0.003694 0.025233 8.01073 2.79365 3.14032 0.001837 -0.003694 0.025233 10.65795 2.79365 6.13258 -0.001837 -0.003694 -0.025233 20.50069 6.51101 4.17155 0.055527 -0.023650 0.026098 17.61410 6.51101 5.14729 -0.055527 -0.023650 -0.026098 7.89104 1.36978 5.12432 -0.055527 0.023650 -0.026098 10.77764 1.36978 4.14858 0.055527 0.023650 0.026098 20.06865 1.42395 8.76063 0.004939 -0.024584 0.004335 18.04614 1.42395 0.55821 -0.004939 -0.024584 -0.004335 8.32308 6.45683 0.53524 -0.004939 0.024584 -0.004335 10.34560 6.45683 8.73766 0.004939 0.024584 0.004335 20.82198 2.82703 1.54298 -0.036870 0.037668 -0.009531 17.29281 2.82703 7.77585 0.036870 0.037668 0.009531 7.56975 5.05375 7.75288 0.036870 -0.037668 0.009531 11.09893 5.05375 1.52001 -0.036870 -0.037668 -0.009531 22.43447 5.31659 4.91501 -0.084637 0.029022 -0.010621 15.68032 5.31659 4.40382 0.084637 0.029022 0.010621 5.95727 2.56420 4.38085 0.084637 -0.029022 0.010621 12.71141 2.56420 4.89204 -0.084637 -0.029022 -0.010621 3.38181 2.64966 0.11836 -0.119783 0.035818 -0.023074 15.28687 2.64966 9.15454 0.119783 0.035818 0.023074 25.00992 5.23112 9.17751 0.119783 -0.035818 0.023074 13.10487 5.23112 0.14133 -0.119783 -0.035818 -0.023074 0.68039 0.00000 1.96999 -0.044565 0.000000 -0.059957 17.98829 0.00000 7.30291 0.044565 0.000000 0.059957 9.86606 0.00000 6.58935 -0.040987 0.000000 -0.007119 8.80262 0.00000 2.68355 0.040987 0.000000 0.007119 3.51405 2.75630 6.04087 -0.029338 0.023958 -0.039923 15.15463 2.75630 3.23203 0.029338 0.023958 0.039923 24.87769 5.12449 3.25500 0.029338 -0.023958 0.039923 13.23710 5.12449 6.06384 -0.029338 -0.023958 -0.039923 19.93669 5.68121 1.39187 0.054916 -0.018324 0.004846 18.17810 5.68121 7.92697 -0.054916 -0.018324 -0.004846 8.45505 2.19958 7.90400 -0.054916 0.018324 -0.004846 10.21363 2.19958 1.36890 0.054916 0.018324 0.004846 19.52615 2.25577 6.06394 0.035580 -0.007641 -0.005492 18.58864 2.25577 3.25490 -0.035580 -0.007641 0.005492 8.86558 5.62501 3.23193 -0.035580 0.007641 0.005492 9.80310 5.62501 6.04097 0.035580 0.007641 -0.005492 3.53637 2.90136 3.15679 0.033418 0.007350 -0.021876 15.13231 2.90136 6.11611 -0.033418 0.007350 0.021876 24.85536 4.97942 6.13908 -0.033418 -0.007350 0.021876 13.25943 4.97942 3.17976 0.033418 -0.007350 -0.021876 12.09025 0.00000 7.98645 -0.026516 0.000000 -0.009991 6.57843 0.00000 1.28645 0.026516 0.000000 0.009991 1.64055 0.00000 2.18088 0.029384 0.000000 -0.003994 17.02813 0.00000 7.09202 -0.029384 0.000000 0.003994 0.21430 0.00000 2.82268 0.016862 0.000000 0.015711 18.45438 0.00000 6.45022 -0.016862 0.000000 -0.015711 10.74371 0.00000 7.05456 0.007100 0.000000 0.009963 7.92497 0.00000 2.21833 -0.007100 0.000000 -0.009963 9.20285 0.00000 7.29741 0.018263 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4.04455 0.025791 -0.000999 -0.043975 8.29644 5.52238 4.02158 0.025791 0.000999 -0.043975 10.37224 5.52238 5.25132 -0.025791 0.000999 0.043975 19.98600 1.65738 6.69029 0.030033 0.026295 -0.034128 18.12880 1.65738 2.62855 -0.030033 0.026295 0.034128 8.40574 6.22340 2.60558 -0.030033 -0.026295 0.034128 10.26294 6.22340 6.66732 0.030033 -0.026295 -0.034128 3.65442 1.92442 3.04594 -0.037855 0.043116 0.006726 15.01426 1.92442 6.22695 0.037855 0.043116 -0.006726 24.73732 5.95636 6.24992 0.037855 -0.043116 -0.006726 13.37748 5.95636 3.06891 -0.037855 -0.043116 0.006726 22.12264 3.09477 2.75441 0.042220 0.008216 0.006378 15.99216 3.09477 6.56443 -0.042220 0.008216 -0.006378 6.26910 4.78602 6.54146 -0.042220 -0.008216 -0.006378 12.39958 4.78602 2.73144 0.042220 -0.008216 0.006378 13.03938 0.00000 7.69495 -0.012925 0.000000 -0.047297 5.62930 0.00000 1.57795 0.012925 0.000000 0.047297 12.07707 0.00000 8.97045 -0.053713 0.000000 -0.036228 6.59161 0.00000 0.30245 0.053713 0.000000 0.036228 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7882997623 eV energy without entropy= -690.7882997623 energy(sigma->0) = -690.78829976 d Force = 0.1950241E-03[-0.459E-04, 0.436E-03] d Energy = 0.2412343E-03-0.462E-04 d Force = 0.4365517E+00[ 0.435E+00, 0.438E+00] d Ewald = 0.3878620E+00 0.487E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.4900747E-02 (-0.1210893E+00) number of electron 560.0000019 magnetization augmentation part 35.0652144 magnetization free energy = -0.677362337749E+03 energy without entropy= -0.677362337749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.2349039E-02 (-0.2655383E-02) number of electron 560.0000019 magnetization augmentation part 35.0636498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0029 1.0029 free energy = -0.677364686788E+03 energy without entropy= -0.677364686788E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.1482423E-03 (-0.5609402E-04) number of electron 560.0000019 magnetization augmentation part 35.0648550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5489 1.0582 2.0395 free energy = -0.677364538546E+03 energy without entropy= -0.677364538546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.1001223E-05 (-0.3675180E-04) number of electron 560.0000019 magnetization augmentation part 35.0658459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 2.3407 1.0110 1.0110 free energy = -0.677364539547E+03 energy without entropy= -0.677364539547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.3456073E-05 (-0.6446407E-05) number of electron 560.0000019 magnetization augmentation part 35.0658459 magnetization free energy = -0.677364543003E+03 energy without entropy= -0.677364543003E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6989 2 -34.6989 3 -34.6065 4 -34.6065 5 -34.4033 6 -34.4033 7 -34.4033 8 -34.4033 9 -38.1180 10 -38.6211 11 -38.2701 12 -38.2701 13 -38.4605 14 -38.4605 15 -38.4605 16 -38.4605 17 -94.5932 18 -94.5932 19 -94.5932 20 -94.5932 21 -94.5031 22 -94.5031 23 -94.5031 24 -94.5031 25 -93.5357 26 -93.5357 27 -92.9743 28 -92.9743 29 -92.7954 30 -92.7954 31 -92.7954 32 -92.7954 33 -74.2036 34 -74.2036 35 -74.2036 36 -74.2036 37 -74.2236 38 -74.2236 39 -74.2236 40 -74.2236 41 -74.1243 42 -74.1243 43 -74.1243 44 -74.1243 45 -74.1747 46 -74.1747 47 -74.1747 48 -74.1747 49 -74.2401 50 -74.2401 51 -74.2401 52 -74.2401 53 -74.1725 54 -74.1725 55 -74.1725 56 -74.1725 57 -74.2523 58 -74.2523 59 -74.2523 60 -74.2523 61 -73.8771 62 -73.8771 63 -73.8771 64 -73.8771 65 -74.6987 66 -74.6987 67 -74.0704 68 -74.0704 69 -74.5197 70 -74.5197 71 -74.5197 72 -74.5197 73 -74.6487 74 -74.6487 75 -74.6487 76 -74.6487 77 -74.9314 78 -74.9314 79 -74.9314 80 -74.9314 81 -74.5250 82 -74.5250 83 -74.5250 84 -74.5250 85 -74.5616 86 -74.5616 87 -38.1584 88 -38.1584 89 -38.5898 90 -38.5898 91 -37.3600 92 -37.3600 93 -38.1440 94 -38.1440 95 -37.6011 96 -37.6011 97 -37.6011 98 -37.6011 99 -38.0497 100 -38.0496 101 -38.0497 102 -38.0496 103 -38.1774 104 -38.1773 105 -38.1774 106 -38.1773 107 -38.1009 108 -38.1008 109 -38.1009 110 -38.1008 111 -38.5165 112 -38.5164 113 -38.5165 114 -38.5164 115 -38.4590 116 -38.4590 117 -38.4590 118 -38.4590 119 -38.0373 120 -38.0373 121 -38.0373 122 -38.0373 123 -37.8066 124 -37.8065 125 -37.8066 126 -37.8065 127 -38.1261 128 -38.1261 129 -38.1380 130 -38.1380 E-fermi : 0.2130 XC(G=0): -8.9325 alpha+bet : -8.3302 Fermi energy: 0.2130363678 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4421 2.00000 2 -27.4421 2.00000 3 -27.3588 2.00000 4 -27.3587 2.00000 5 -27.1526 2.00000 6 -27.1524 2.00000 7 -27.1453 2.00000 8 -27.1450 2.00000 9 -23.1404 2.00000 10 -23.1288 2.00000 11 -23.0724 2.00000 12 -23.0690 2.00000 13 -22.9985 2.00000 14 -22.9922 2.00000 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.754 0.278 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.278 -2.244 0.000 -0.002 -0.003 0.000 -0.002 -0.002 0.000 0.000 -16.579 -0.000 -0.000 -16.339 -0.000 -0.000 -0.001 -0.002 -0.000 -16.585 0.003 -0.000 -16.344 0.003 -0.002 -0.003 -0.000 0.003 -16.583 -0.000 0.003 -16.342 0.000 0.000 -16.339 -0.000 -0.000 -16.094 -0.000 -0.000 -0.001 -0.002 -0.000 -16.344 0.003 -0.000 -16.100 0.003 -0.002 -0.002 -0.000 0.003 -16.342 -0.000 0.003 -16.098 -0.000 -0.000 -0.003 0.000 0.000 -0.002 0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.002 -0.000 -0.000 -0.002 0.001 -0.000 -0.002 0.001 0.002 0.001 0.000 -0.002 -0.001 0.000 -0.002 -0.001 -0.001 -0.000 0.000 0.000 -0.002 0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.004 0.000 -0.024 -0.041 0.000 0.024 0.042 0.000 0.000 0.001 -0.001 0.001 -0.004 0.262 0.000 0.107 0.042 0.000 -0.092 -0.019 0.000 0.000 -0.001 0.001 -0.004 0.000 0.000 3.840 0.000 0.000 -1.795 0.000 0.000 0.053 0.006 0.000 0.000 0.000 -0.024 0.107 0.000 3.439 0.078 0.000 -1.466 -0.052 0.000 0.000 0.042 -0.008 -0.000 -0.041 0.042 0.000 0.078 3.486 0.000 -0.052 -1.488 0.000 0.000 -0.022 -0.003 -0.014 0.000 0.000 -1.795 0.000 0.000 1.763 0.000 0.000 -0.042 -0.004 0.000 0.000 0.000 0.024 -0.092 0.000 -1.466 -0.052 0.000 1.502 0.027 0.000 0.000 -0.035 0.011 0.000 0.042 -0.019 0.000 -0.052 -1.488 0.000 0.027 1.501 0.000 0.000 0.016 0.004 0.017 0.000 0.000 0.053 0.000 0.000 -0.042 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.006 0.000 0.000 -0.004 0.000 0.000 -0.001 0.009 0.000 0.000 0.000 0.001 -0.001 0.000 0.042 -0.022 0.000 -0.035 0.016 0.000 0.000 0.008 0.002 -0.001 -0.001 0.001 0.000 -0.008 -0.003 0.000 0.011 0.004 0.000 0.000 0.002 0.003 0.000 0.001 -0.004 0.000 -0.000 -0.014 0.000 0.000 0.017 0.000 0.000 -0.001 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3151844 Edisp (eV): -13.42831 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1220.92454 1220.92454 1220.92454 Ewald -5900.50708 -8567.51427 -7532.10996 0.00000 0.00000 442.21680 Hartree 5422.82943 3663.41010 4227.44743 0.00003 -0.00004 245.99581 E(xc) -2512.65974 -2516.81286 -2514.46985 0.00024 0.00002 1.57627 Local -7878.32948 -3658.87010 -5076.00913 0.00185 0.00007 -639.99793 n-local -694.15244 -701.67396 -695.12512 0.01374 -0.00662 -1.19831 augment 156.31720 169.18415 156.42684 -0.00099 0.00034 -2.58933 Kinetic 10199.06469 10406.18902 10227.17568 0.04871 -0.00331 -46.24874 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.45224 -14.71588 -13.68524 -0.00000 0.00000 0.27354 ------------------------------------------------------------------------------------- Total 0.03489 0.12073 0.57520 0.00000 0.00000 0.02812 in kB 0.03953 0.13677 0.65162 0.00000 0.00000 0.03186 external pressure = 0.28 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1414.28 direct lattice vectors reciprocal lattice vectors 19.444020705 0.000000000 0.048507550 0.051418902 -0.063441913 0.004325054 9.722010352 7.881225107 0.024253775 0.000000000 0.126883827 0.000000000 -0.776129330 0.000000000 9.227103548 -0.000270313 0.000000000 0.108353634 length of vectors 19.444081211 12.515261992 9.259687717 0.081777050 0.126883827 0.108353971 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.005040 0.015372 18.01858 2.36083 4.04887 0.006772 0.005040 -0.015372 8.29657 5.52039 4.02462 0.006772 -0.005040 -0.015372 10.37132 5.52039 5.25099 -0.006772 -0.005040 0.015372 19.98756 1.65799 6.68941 0.035113 0.017540 -0.023160 18.12435 1.65799 2.63470 -0.035113 0.017540 0.023160 8.40234 6.22324 2.61045 -0.035113 -0.017540 0.023160 10.26555 6.22324 6.66516 0.035113 -0.017540 -0.023160 3.65379 1.92414 3.04822 -0.033185 0.044520 0.009027 15.01410 1.92414 6.22739 0.033185 0.044520 -0.009027 24.73611 5.95708 6.25165 0.033185 -0.044520 -0.009027 13.37580 5.95708 3.07247 -0.033185 -0.044520 0.009027 22.12005 3.09332 2.75906 0.032290 0.017516 0.001157 15.99187 3.09332 6.56506 -0.032290 0.017516 -0.001157 6.26986 4.78790 6.54081 -0.032290 -0.017516 -0.001157 12.39803 4.78790 2.73480 0.032290 -0.017516 0.001157 13.03887 0.00000 7.69419 0.024157 -0.000000 -0.048831 5.62902 0.00000 1.58142 -0.024157 -0.000000 0.048831 12.07619 0.00000 8.96995 -0.044313 -0.000000 -0.026674 6.59170 0.00000 0.30566 0.044313 -0.000000 0.026674 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7928576845 eV energy without entropy= -690.7928576845 energy(sigma->0) = -690.79285768 d Force = 0.4425980E-02[ 0.338E-02, 0.548E-02] d Energy = 0.4557922E-02-0.132E-03 d Force =-0.4331460E+01[-0.434E+01,-0.432E+01] d Ewald =-0.4262047E+01-0.694E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004558 1 .order -0.004499 -0.005596 -0.003402 (g-gl).g = 0.158E-01 g.g = 0.177E-01 gl.gl = 0.304E-01 g(Force) = 0.174E-01 g(Stress)= 0.285E-03 ortho =-0.446E-03 gamma = 0.51877 trial = 0.31982 opt step = 0.68805 (harmonic = 0.81576) maximal distance =0.01787933 next E = -690.794906 (d E = -0.00661) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.2448464E-02 (-0.1603869E+00) number of electron 560.0000018 magnetization augmentation part 35.0708426 magnetization free energy = -0.677366988011E+03 energy without entropy= -0.677366988011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.3132678E-02 (-0.3532058E-02) number of electron 560.0000018 magnetization augmentation part 35.0689883 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0059 1.0059 free energy = -0.677370120689E+03 energy without entropy= -0.677370120689E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.1961541E-03 (-0.7395180E-04) number of electron 560.0000018 magnetization augmentation part 35.0703355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5538 1.0558 2.0517 free energy = -0.677369924535E+03 energy without entropy= -0.677369924535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.8961651E-06 (-0.4843420E-04) number of electron 560.0000018 magnetization augmentation part 35.0714574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4560 2.3453 1.0114 1.0114 free energy = -0.677369923639E+03 energy without entropy= -0.677369923639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.4203539E-05 (-0.8855792E-05) number of electron 560.0000018 magnetization augmentation part 35.0714574 magnetization free energy = -0.677369927842E+03 energy without entropy= -0.677369927842E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6999 2 -34.6999 3 -34.6093 4 -34.6093 5 -34.4069 6 -34.4069 7 -34.4069 8 -34.4069 9 -38.1174 10 -38.6193 11 -38.2712 12 -38.2712 13 -38.4559 14 -38.4559 15 -38.4559 16 -38.4559 17 -94.5926 18 -94.5926 19 -94.5926 20 -94.5926 21 -94.4956 22 -94.4956 23 -94.4956 24 -94.4956 25 -93.5399 26 -93.5399 27 -92.9788 28 -92.9788 29 -92.8015 30 -92.8015 31 -92.8015 32 -92.8015 33 -74.1929 34 -74.1929 35 -74.1929 36 -74.1929 37 -74.2198 38 -74.2198 39 -74.2198 40 -74.2198 41 -74.1230 42 -74.1230 43 -74.1230 44 -74.1230 45 -74.1746 46 -74.1746 47 -74.1746 48 -74.1746 49 -74.2352 50 -74.2352 51 -74.2352 52 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XC(G=0): -8.9321 alpha+bet : -8.3305 Fermi energy: 0.2122625585 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4432 2.00000 2 -27.4432 2.00000 3 -27.3616 2.00000 4 -27.3615 2.00000 5 -27.1561 2.00000 6 -27.1559 2.00000 7 -27.1488 2.00000 8 -27.1486 2.00000 9 -23.1409 2.00000 10 -23.1293 2.00000 11 -23.0730 2.00000 12 -23.0695 2.00000 13 -23.0068 2.00000 14 -23.0005 2.00000 15 -22.9397 2.00000 16 -22.9344 2.00000 17 -19.7137 2.00000 18 -19.6823 2.00000 19 -19.5952 2.00000 20 -19.5520 2.00000 21 -19.5279 2.00000 22 -19.5032 2.00000 23 -19.3577 2.00000 24 -19.3522 2.00000 25 -19.3445 2.00000 26 -19.3394 2.00000 27 -19.3067 2.00000 28 -19.2962 2.00000 29 -19.2874 2.00000 30 -19.2743 2.00000 31 -19.2581 2.00000 32 -19.2516 2.00000 33 -19.1383 2.00000 34 -19.1374 2.00000 35 -19.1063 2.00000 36 -19.0973 2.00000 37 -18.9721 2.00000 38 -18.9179 2.00000 39 -18.9120 2.00000 40 -18.8854 2.00000 41 -18.8839 2.00000 42 -18.8766 2.00000 43 -18.8548 2.00000 44 -18.8454 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-.104E-02 0.121E-06 -.270E-03 ----------------------------------------------------------------------------------------------- -.812E-10 0.424E-10 0.406E-09 -.178E-12 0.255E-12 0.398E-12 0.711E-14 -.910E-14 -.355E-14 0.163E-10 -.445E-11 -.107E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26798 0.00000 4.02061 -0.014340 -0.000000 0.008115 5.39901 0.00000 5.25813 0.014340 -0.000000 -0.008115 3.03463 0.00000 8.47524 -0.039593 -0.000000 0.014717 15.63235 0.00000 0.80350 0.039593 -0.000000 -0.014717 22.58981 4.96387 7.86436 0.005806 0.002009 -0.027647 15.51879 4.96387 1.46584 -0.005806 0.002009 0.027647 5.79798 2.91786 1.44011 -0.005806 -0.002009 0.027647 12.86900 2.91786 7.83863 0.005806 -0.002009 -0.027647 9.33349 0.00000 4.63937 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.47309 3.94087 4.62650 0.000000 -0.000000 0.000000 14.19389 3.94087 4.65223 0.000000 -0.000000 0.000000 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6.54005 -0.020691 -0.028166 0.005067 12.39625 4.79008 2.73868 0.020691 -0.028166 -0.005067 13.03828 0.00000 7.69332 0.067247 -0.000000 -0.050648 5.62870 0.00000 1.58541 -0.067247 -0.000000 0.050648 12.07519 0.00000 8.96937 -0.033631 -0.000000 -0.015715 6.59179 0.00000 0.30936 0.033631 -0.000000 0.015715 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.7952235326 eV energy without entropy= -690.7952235326 energy(sigma->0) = -690.79522353 d Force = 0.2399189E-02[ 0.912E-03, 0.389E-02] d Energy = 0.2365848E-02 0.333E-04 d Force =-0.5006368E+01[-0.502E+01,-0.500E+01] d Ewald =-0.4927452E+01-0.789E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1008565E-01 (-0.1527002E+00) number of electron 560.0000015 magnetization augmentation part 35.0786086 magnetization free energy = -0.677380009286E+03 energy without entropy= -0.677380009286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.2749103E-02 (-0.3364505E-02) number of electron 560.0000015 magnetization augmentation part 35.0698455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9689 0.9689 free energy = -0.677382758389E+03 energy without entropy= -0.677382758389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.1349810E-03 (-0.7245783E-04) number of electron 560.0000015 magnetization augmentation part 35.0684134 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4750 1.0647 1.8854 free energy = -0.677382623408E+03 energy without entropy= -0.677382623408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.8855910E-05 (-0.4598159E-04) number of electron 560.0000015 magnetization augmentation part 35.0698406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 2.2560 0.9861 0.9861 free energy = -0.677382632264E+03 energy without entropy= -0.677382632264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8896 total energy-change (2. order) :-0.6338669E-06 (-0.7220144E-05) number of electron 560.0000015 magnetization augmentation part 35.0698406 magnetization free energy = -0.677382632898E+03 energy without entropy= -0.677382632898E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6994 2 -34.6994 3 -34.6086 4 -34.6086 5 -34.4086 6 -34.4086 7 -34.4086 8 -34.4086 9 -38.1160 10 -38.6181 11 -38.2774 12 -38.2774 13 -38.4587 14 -38.4587 15 -38.4587 16 -38.4587 17 -94.5912 18 -94.5912 19 -94.5912 20 -94.5912 21 -94.4985 22 -94.4984 23 -94.4985 24 -94.4984 25 -93.5407 26 -93.5407 27 -92.9819 28 -92.9819 29 -92.8060 30 -92.8060 31 -92.8060 32 -92.8060 33 -74.2004 34 -74.2004 35 -74.2004 36 -74.2004 37 -74.2294 38 -74.2294 39 -74.2294 40 -74.2294 41 -74.1196 42 -74.1196 43 -74.1196 44 -74.1196 45 -74.1743 46 -74.1743 47 -74.1743 48 -74.1743 49 -74.2351 50 -74.2351 51 -74.2351 52 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0.015547 -0.054642 -0.003001 8.31876 6.45858 0.53834 0.015547 0.054642 -0.003001 10.34966 6.45858 8.74421 -0.015547 0.054642 0.003001 20.81588 2.82839 1.55135 -0.024133 0.008095 0.021983 17.29431 2.82839 7.78539 0.024133 0.008095 -0.021983 7.57343 5.05413 7.75830 0.024133 -0.008095 -0.021983 11.09499 5.05413 1.52426 -0.024133 -0.008095 0.021983 22.42950 5.31850 4.92511 -0.008879 -0.000220 -0.004960 15.68069 5.31850 4.41163 0.008879 -0.000220 0.004960 5.95981 2.56401 4.38454 0.008879 0.000220 0.004960 12.70861 2.56401 4.89801 -0.008879 0.000220 -0.004960 3.37830 2.65369 0.11893 0.043898 0.015205 -0.009664 15.29012 2.65369 9.16362 -0.043898 0.015205 0.009664 25.01101 5.22882 9.19071 -0.043898 -0.015205 0.009664 13.09918 5.22882 0.14602 0.043898 -0.015205 -0.009664 0.67402 0.00000 1.97010 0.021025 -0.000000 0.033064 17.99440 0.00000 7.31246 -0.021025 0.000000 -0.033064 9.86369 0.00000 6.59506 0.000591 -0.000000 -0.011184 8.80473 0.00000 2.68750 -0.000591 0.000000 0.011184 3.52024 2.75894 6.04617 -0.010249 -0.020554 -0.002972 15.14818 2.75894 3.23638 0.010249 -0.020554 0.002972 24.86907 5.12358 3.26347 0.010249 0.020554 0.002972 13.24113 5.12358 6.07326 -0.010249 0.020554 -0.002972 19.94011 5.67768 1.39221 0.040191 -0.023138 0.004820 18.17008 5.67768 7.94452 -0.040191 -0.023138 -0.004820 8.44920 2.20483 7.91743 -0.040191 0.023138 -0.004820 10.21922 2.20483 1.36512 0.040191 0.023138 0.004820 19.52854 2.25962 6.06949 -0.010721 0.013047 0.008613 18.58165 2.25962 3.26724 0.010721 0.013047 -0.008613 8.86077 5.62290 3.24015 0.010721 -0.013047 -0.008613 9.80766 5.62290 6.04240 -0.010721 -0.013047 0.008613 3.53650 2.90079 3.16253 0.014026 0.025479 -0.027526 15.13193 2.90079 6.12002 -0.014026 0.025479 0.027526 24.85281 4.98173 6.14712 -0.014026 -0.025479 0.027526 13.25738 4.98173 3.18962 0.014026 -0.025479 -0.027526 12.09192 0.00000 7.98619 -0.042351 -0.000000 -0.057565 6.57650 0.00000 1.29636 0.042351 0.000000 0.057565 1.63383 0.00000 2.19044 -0.040544 0.000000 -0.040590 17.03460 0.00000 7.09211 0.040544 0.000000 0.040590 0.20254 0.00000 2.82107 0.028607 -0.000000 -0.034544 18.46588 0.00000 6.46149 -0.028607 0.000000 0.034544 10.74204 0.00000 7.05976 0.000272 -0.000000 -0.009376 7.92638 0.00000 2.22280 -0.000272 0.000000 0.009376 9.20281 0.00000 7.30427 -0.026307 0.000000 -0.002226 9.46561 0.00000 1.97829 0.026307 -0.000000 0.002226 4.20060 2.42726 6.71583 -0.063788 0.008705 -0.014501 14.46782 2.42726 2.56672 0.063788 0.008705 0.014501 24.18871 5.45525 2.59381 0.063788 -0.008705 0.014501 13.92148 5.45525 6.74292 -0.063788 -0.008705 -0.014501 3.01831 1.94941 5.77300 -0.005798 0.013771 -0.026790 15.65011 1.94941 3.50955 0.005798 0.013771 0.026790 25.37100 5.93310 3.53664 0.005798 -0.013771 0.026790 12.73919 5.93310 5.80009 -0.005798 -0.013771 -0.026790 20.36345 5.35964 0.56142 0.023725 -0.034656 0.011636 17.74674 5.35964 8.77532 -0.023725 -0.034656 -0.011636 8.02586 2.52288 8.74823 -0.023725 0.034656 -0.011636 10.64256 2.52288 0.53433 0.023725 0.034656 0.011636 20.70348 6.06110 1.88429 0.052891 -0.008991 -0.022166 17.40671 6.06110 7.45244 -0.052891 -0.008991 0.022166 7.68583 1.82141 7.42535 -0.052891 0.008991 0.022166 10.98260 1.82141 1.85720 0.052891 0.008991 -0.022166 20.09168 2.36662 5.27749 0.002346 0.014244 -0.006005 18.01852 2.36662 4.05924 -0.002346 0.014244 0.006005 8.29763 5.51590 4.03215 -0.002346 -0.014244 0.006005 10.37079 5.51590 5.25040 0.002346 -0.014244 -0.006005 19.99431 1.65954 6.68779 0.044669 -0.003209 0.004051 18.11588 1.65954 2.64895 -0.044669 -0.003209 -0.004051 8.39500 6.22298 2.62186 -0.044669 0.003209 -0.004051 10.27342 6.22298 6.66070 0.044669 0.003209 0.004051 3.65234 1.92438 3.05384 -0.015141 -0.002492 0.008044 15.01608 1.92438 6.22871 0.015141 -0.002492 -0.008044 24.73696 5.95814 6.25580 0.015141 0.002492 -0.008044 13.37323 5.95814 3.08093 -0.015141 0.002492 0.008044 22.11734 3.09064 2.76962 0.026080 0.034633 -0.004450 15.99285 3.09064 6.56712 -0.026080 0.034633 0.004450 6.27197 4.79187 6.54003 -0.026080 -0.034633 0.004450 12.39645 4.79187 2.74253 0.026080 -0.034633 -0.004450 13.04047 0.00000 7.69229 -0.015135 0.000000 -0.021134 5.62795 0.00000 1.59026 0.015135 0.000000 0.021134 12.07512 0.00000 8.96936 -0.028888 0.000000 -0.008352 6.59330 0.00000 0.31319 0.028888 0.000000 0.008352 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8015827906 eV energy without entropy= -690.8015827906 energy(sigma->0) = -690.80158279 d Force = 0.6197140E-02[ 0.470E-02, 0.770E-02] d Energy = 0.6359258E-02-0.162E-03 d Force =-0.3057881E+01[-0.307E+01,-0.305E+01] d Ewald =-0.4813541E+01 0.176E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006359 1 .order -0.006340 -0.007818 -0.004862 (g-gl).g = 0.177E-01 g.g = 0.198E-01 gl.gl = 0.177E-01 g(Force) = 0.192E-01 g(Stress)= 0.594E-03 ortho = 0.222E-02 gamma = 0.99992 trial = 0.35560 opt step = 0.94050 (harmonic = 0.94050) maximal distance =0.02532115 next E = -690.805563 (d E = -0.01034) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.7565123E-02 (-0.4128004E+00) number of electron 560.0000009 magnetization augmentation part 35.0831099 magnetization free energy = -0.677390197387E+03 energy without entropy= -0.677390197387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.7415389E-02 (-0.9054662E-02) number of electron 560.0000009 magnetization augmentation part 35.0689425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9681 0.9681 free energy = -0.677397612776E+03 energy without entropy= -0.677397612776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9024 total energy-change (2. order) : 0.3776374E-03 (-0.1936695E-03) number of electron 560.0000009 magnetization augmentation part 35.0665569 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 1.0649 1.8852 free energy = -0.677397235139E+03 energy without entropy= -0.677397235139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.2145612E-04 (-0.1251804E-03) number of electron 560.0000009 magnetization augmentation part 35.0688712 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4104 2.2601 0.9855 0.9855 free energy = -0.677397256595E+03 energy without entropy= -0.677397256595E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8896 total energy-change (2. order) :-0.4340502E-05 (-0.1953985E-04) number of electron 560.0000009 magnetization augmentation part 35.0689068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3808 2.4968 0.8265 1.1000 1.1000 free energy = -0.677397260936E+03 energy without entropy= -0.677397260936E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) : 0.8389179E-08 (-0.5204631E-05) number of electron 560.0000009 magnetization augmentation part 35.0689068 magnetization free energy = -0.677397260927E+03 energy without entropy= -0.677397260927E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6978 2 -34.6978 3 -34.6073 4 -34.6073 5 -34.4111 6 -34.4111 7 -34.4111 8 -34.4111 9 -38.1126 10 -38.6169 11 -38.2873 12 -38.2873 13 -38.4643 14 -38.4643 15 -38.4643 16 -38.4643 17 -94.5906 18 -94.5906 19 -94.5906 20 -94.5906 21 -94.5021 22 -94.5021 23 -94.5021 24 -94.5021 25 -93.5426 26 -93.5426 27 -92.9882 28 -92.9882 29 -92.8137 30 -92.8137 31 -92.8137 32 -92.8137 33 -74.2129 34 -74.2129 35 -74.2129 36 -74.2129 37 -74.2462 38 -74.2462 39 -74.2462 40 -74.2462 41 -74.1145 42 -74.1145 43 -74.1145 44 -74.1145 45 -74.1743 46 -74.1743 47 -74.1743 48 -74.1743 49 -74.2360 50 -74.2360 51 -74.2360 52 -74.2360 53 -74.1720 54 -74.1720 55 -74.1720 56 -74.1720 57 -74.2427 58 -74.2427 59 -74.2427 60 -74.2427 61 -73.8668 62 -73.8668 63 -73.8668 64 -73.8668 65 -74.7138 66 -74.7138 67 -74.0478 68 -74.0478 69 -74.5425 70 -74.5425 71 -74.5425 72 -74.5425 73 -74.6077 74 -74.6077 75 -74.6077 76 -74.6077 77 -74.9431 78 -74.9430 79 -74.9431 80 -74.9430 81 -74.5563 82 -74.5562 83 -74.5563 84 -74.5562 85 -74.5668 86 -74.5668 87 -38.2068 88 -38.2068 89 -38.6023 90 -38.6023 91 -37.3073 92 -37.3073 93 -38.1161 94 -38.1161 95 -37.6130 96 -37.6129 97 -37.6130 98 -37.6129 99 -38.0810 100 -38.0810 101 -38.0810 102 -38.0810 103 -38.1408 104 -38.1408 105 -38.1408 106 -38.1408 107 -38.0382 108 -38.0383 109 -38.0382 110 -38.0383 111 -38.5230 112 -38.5230 113 -38.5230 114 -38.5230 115 -38.4876 116 -38.4876 117 -38.4876 118 -38.4876 119 -38.0947 120 -38.0947 121 -38.0947 122 -38.0947 123 -37.8331 124 -37.8329 125 -37.8331 126 -37.8329 127 -38.0759 128 -38.0759 129 -38.1551 130 -38.1551 E-fermi : 0.2077 XC(G=0): -8.9285 alpha+bet : -8.3252 Fermi energy: 0.2076899424 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -18.7192 2.00000 53 -18.7160 2.00000 54 -18.7134 2.00000 55 -18.6845 2.00000 56 -18.6810 2.00000 57 -18.6750 2.00000 58 -18.6516 2.00000 59 -18.6358 2.00000 60 -18.6193 2.00000 61 -18.6059 2.00000 62 -18.5941 2.00000 63 -13.2723 2.00000 64 -13.2705 2.00000 65 -12.6652 2.00000 66 -12.6623 2.00000 67 -12.6039 2.00000 68 -12.5996 2.00000 69 -12.4909 2.00000 70 -12.4882 2.00000 71 -10.9844 2.00000 72 -10.9840 2.00000 73 -10.9730 2.00000 74 -10.9683 2.00000 75 -10.9340 2.00000 76 -10.9336 2.00000 77 -10.8946 2.00000 78 -10.8928 2.00000 79 -10.8679 2.00000 80 -10.8673 2.00000 81 -10.8643 2.00000 82 -10.8601 2.00000 83 -10.7655 2.00000 84 -10.7525 2.00000 85 -10.7300 2.00000 86 -10.7223 2.00000 87 -10.6963 2.00000 88 -10.6941 2.00000 89 -10.6766 2.00000 90 -10.6729 2.00000 91 -10.6659 2.00000 92 -10.6645 2.00000 93 -10.6529 2.00000 94 -10.6520 2.00000 95 -9.1148 2.00000 96 -8.9484 2.00000 97 -8.9261 2.00000 98 -8.8368 2.00000 99 -8.7502 2.00000 100 -8.5821 2.00000 101 -8.5463 2.00000 102 -8.3839 2.00000 103 -7.8757 2.00000 104 -7.7502 2.00000 105 -7.5500 2.00000 106 -7.4713 2.00000 107 -7.3434 2.00000 108 -7.3379 2.00000 109 -7.3173 2.00000 110 -7.2804 2.00000 111 -7.2567 2.00000 112 -7.2090 2.00000 113 -7.1315 2.00000 114 -7.1157 2.00000 115 -7.0785 2.00000 116 -7.0749 2.00000 117 -7.0611 2.00000 118 -7.0527 2.00000 119 -6.9761 2.00000 120 -6.9523 2.00000 121 -6.9385 2.00000 122 -6.9189 2.00000 123 -6.8263 2.00000 124 -6.7810 2.00000 125 -6.7512 2.00000 126 -6.5752 2.00000 127 -6.5458 2.00000 128 -6.5090 2.00000 129 -6.4940 2.00000 130 -6.4215 2.00000 131 -6.3978 2.00000 132 -6.3946 2.00000 133 -6.3661 2.00000 134 -6.2708 2.00000 135 -6.2427 2.00000 136 -6.1055 2.00000 137 -6.1026 2.00000 138 -5.9969 2.00000 139 -5.9912 2.00000 140 -5.9841 2.00000 141 -5.9601 2.00000 142 -5.8774 2.00000 143 -5.7996 2.00000 144 -5.7921 2.00000 145 -5.7657 2.00000 146 -5.7597 2.00000 147 -5.5568 2.00000 148 -5.5168 2.00000 149 -4.9532 2.00000 150 -4.9515 2.00000 151 -4.6271 2.00000 152 -4.6133 2.00000 153 -4.5864 2.00000 154 -4.5602 2.00000 155 -4.4982 2.00000 156 -4.4932 2.00000 157 -4.4471 2.00000 158 -4.3750 2.00000 159 -4.3513 2.00000 160 -4.2816 2.00000 161 -4.2407 2.00000 162 -4.2345 2.00000 163 -4.2276 2.00000 164 -4.1469 2.00000 165 -4.0928 2.00000 166 -4.0588 2.00000 167 -4.0338 2.00000 168 -3.9549 2.00000 169 -3.5537 2.00000 170 -3.5442 2.00000 171 -3.5267 2.00000 172 -3.4740 2.00000 173 -3.3498 2.00000 174 -3.3349 2.00000 175 -3.3100 2.00000 176 -3.1939 2.00000 177 -3.1678 2.00000 178 -3.1639 2.00000 179 -3.1416 2.00000 180 -3.0210 2.00000 181 -3.0076 2.00000 182 -2.9945 2.00000 183 -2.9749 2.00000 184 -2.9527 2.00000 185 -2.9135 2.00000 186 -2.9041 2.00000 187 -2.8831 2.00000 188 -2.8673 2.00000 189 -2.8512 2.00000 190 -2.8366 2.00000 191 -2.7325 2.00000 192 -2.7135 2.00000 193 -2.7123 2.00000 194 -2.6729 2.00000 195 -2.6603 2.00000 196 -2.6262 2.00000 197 -2.6157 2.00000 198 -2.6000 2.00000 199 -2.5804 2.00000 200 -2.5478 2.00000 201 -2.4749 2.00000 202 -2.4061 2.00000 203 -2.3922 2.00000 204 -2.3238 2.00000 205 -2.3144 2.00000 206 -2.2952 2.00000 207 -2.2790 2.00000 208 -2.2320 2.00000 209 -2.1728 2.00000 210 -2.1611 2.00000 211 -2.0692 2.00000 212 -2.0297 2.00000 213 -1.9785 2.00000 214 -1.9475 2.00000 215 -1.9041 2.00000 216 -1.8902 2.00000 217 -1.8736 2.00000 218 -1.8276 2.00000 219 -1.7857 2.00000 220 -1.7202 2.00000 221 -1.6819 2.00000 222 -1.6768 2.00000 223 -1.5578 2.00000 224 -1.4929 2.00000 225 -1.4651 2.00000 226 -1.4424 2.00000 227 -1.4252 2.00000 228 -1.3274 2.00000 229 -1.3268 2.00000 230 -1.3039 2.00000 231 -1.2878 2.00000 232 -1.2510 2.00000 233 -1.2226 2.00000 234 -1.1877 2.00000 235 -1.0954 2.00000 236 -1.0876 2.00000 237 -0.9963 2.00000 238 -0.9886 2.00000 239 -0.9777 2.00000 240 -0.9216 2.00000 241 -0.8742 2.00000 242 -0.8640 2.00000 243 -0.8513 2.00000 244 -0.8361 2.00000 245 -0.8314 2.00000 246 -0.7998 2.00000 247 -0.7561 2.00000 248 -0.7273 2.00000 249 -0.7196 2.00000 250 -0.7175 2.00000 251 -0.7093 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-0.000000 0.026319 5.62671 0.00000 1.59824 0.147538 -0.000000 -0.026319 12.07500 0.00000 8.96935 -0.021265 -0.000000 0.002749 6.59578 0.00000 0.31949 0.021265 -0.000000 -0.002749 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8055619981 eV energy without entropy= -690.8055619981 energy(sigma->0) = -690.80556200 d Force = 0.3588714E-02[-0.546E-03, 0.772E-02] d Energy = 0.3979208E-02-0.390E-03 d Force =-0.5066781E+01[-0.509E+01,-0.504E+01] d Ewald =-0.7953763E+01 0.289E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.8406421E-02 (-0.1182402E+00) number of electron 560.0000004 magnetization augmentation part 35.0761945 magnetization free energy = -0.677405667356E+03 energy without entropy= -0.677405667356E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.2036711E-02 (-0.2590167E-02) number of electron 560.0000004 magnetization augmentation part 35.0670530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0370 1.0370 free energy = -0.677407704067E+03 energy without entropy= -0.677407704067E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9120 total energy-change (2. order) : 0.1382264E-03 (-0.5702549E-04) number of electron 560.0000004 magnetization augmentation part 35.0644420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5612 1.0490 2.0733 free energy = -0.677407565841E+03 energy without entropy= -0.677407565841E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.3323374E-05 (-0.3642032E-04) number of electron 560.0000004 magnetization augmentation part 35.0655851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4465 2.3415 0.9989 0.9989 free energy = -0.677407562517E+03 energy without entropy= -0.677407562517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) : 0.4106041E-06 (-0.6531515E-05) number of electron 560.0000004 magnetization augmentation part 35.0655851 magnetization free energy = -0.677407562107E+03 energy without entropy= -0.677407562107E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core 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----------------------------------------------------------------------------------- 13.26576 0.00000 4.03395 -0.007952 -0.000000 -0.003790 5.40659 0.00000 5.25872 0.007952 0.000000 0.003790 3.03642 0.00000 8.48832 -0.024855 0.000000 0.016416 15.63592 0.00000 0.80435 0.024855 0.000000 -0.016416 22.59569 4.96736 7.87604 -0.001937 0.003589 -0.016939 15.51897 4.96736 1.47801 0.001937 0.003589 0.016939 5.79782 2.91749 1.44732 0.001937 -0.003589 0.016939 12.87453 2.91749 7.84535 -0.001937 -0.003589 -0.016939 9.33617 0.00000 4.64634 0.000000 0.000000 -0.000000 0.00000 0.00000 -0.00000 0.000000 0.000000 -0.000000 4.47560 3.94242 4.63099 0.000000 0.000000 -0.000000 14.19675 3.94242 4.66168 0.000000 0.000000 -0.000000 19.26422 3.98320 2.37434 -0.000077 0.016543 -0.023628 18.85044 3.98320 6.97971 0.000077 0.016543 0.023628 9.12928 3.90165 6.94902 0.000077 -0.016543 0.023628 9.54307 3.90165 2.34365 -0.000077 -0.016543 -0.023628 20.94510 5.25142 4.82410 0.026143 0.024968 0.035820 17.16956 5.25142 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20.53889 4.10134 3.97748 -0.021708 -0.011120 -0.005146 17.57578 4.10134 5.37656 0.021708 -0.011120 0.005146 7.85462 3.78350 5.34588 0.021708 0.011120 0.005146 10.81773 3.78350 3.94680 -0.021708 0.011120 -0.005146 20.37967 5.09094 6.17582 -0.029409 -0.019195 -0.006556 17.73500 5.09094 3.17823 0.029409 -0.019195 0.006556 8.01384 2.79391 3.14754 0.029409 0.019195 0.006556 10.65851 2.79391 6.14513 -0.029409 0.019195 -0.006556 20.50423 6.51594 4.19629 -0.040695 0.030215 -0.045081 17.61044 6.51594 5.15776 0.040695 0.030215 0.045081 7.88928 1.36890 5.12707 0.040695 -0.030215 0.045081 10.78307 1.36890 4.16560 -0.040695 -0.030215 -0.045081 20.07593 1.42157 8.78208 0.001566 0.031217 0.040525 18.03874 1.42157 0.57196 -0.001566 0.031217 -0.040525 8.31758 6.46328 0.54128 -0.001566 -0.031217 -0.040525 10.35477 6.46328 8.75140 0.001566 -0.031217 0.040525 20.81429 2.83029 1.55981 0.003644 -0.023305 -0.008478 17.30038 2.83029 7.79424 -0.003644 -0.023305 0.008478 7.57922 5.05455 7.76355 -0.003644 0.023305 0.008478 11.09313 5.05455 1.52912 0.003644 0.023305 -0.008478 22.42961 5.32093 4.93466 0.047070 -0.038855 -0.005320 15.68506 5.32093 4.41938 -0.047070 -0.038855 0.005320 5.96390 2.56392 4.38870 -0.047070 0.038855 0.005320 12.70845 2.56392 4.90398 0.047070 0.038855 -0.005320 3.37831 2.65800 0.11907 -0.026025 -0.002239 0.001107 15.29404 2.65800 9.17361 0.026025 -0.002239 -0.001107 25.01520 5.22685 9.20429 0.026025 0.002239 -0.001107 13.09947 5.22685 0.14975 -0.026025 0.002239 0.001107 0.67049 0.00000 1.97208 -0.067464 0.000000 -0.036408 18.00186 0.00000 7.32060 0.067464 0.000000 0.036408 9.86337 0.00000 6.60026 0.043997 0.000000 0.059082 8.80898 0.00000 2.69242 -0.043997 0.000000 -0.059082 3.52573 2.76054 6.05158 -0.002254 0.005559 0.000967 15.14662 2.76054 3.24109 0.002254 0.005559 -0.000967 24.86778 5.12431 3.27178 0.002254 -0.005559 -0.000967 13.24688 5.12431 6.08227 -0.002254 -0.005559 0.000967 19.94870 5.67448 1.39316 0.054570 -0.016134 0.014821 18.16596 5.67448 7.96089 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18.02139 2.37428 4.07296 0.016358 0.022852 -0.005034 8.30023 5.51057 4.04228 0.016358 -0.022852 -0.005034 10.37212 5.51057 5.25040 -0.016358 -0.022852 0.005034 20.00728 1.66156 6.68717 0.033443 -0.002737 0.012306 18.10739 1.66156 2.66688 -0.033443 -0.002737 -0.012306 8.38623 6.22329 2.63619 -0.033443 0.002737 -0.012306 10.28612 6.22329 6.65648 0.033443 0.002737 0.012306 3.65070 1.92509 3.06145 0.006722 -0.057744 0.005536 15.02165 1.92509 6.23123 -0.006722 -0.057744 -0.005536 24.74280 5.95975 6.26191 -0.006722 0.057744 -0.005536 13.37186 5.95975 3.09213 0.006722 0.057744 0.005536 22.11859 3.08872 2.78304 0.016029 0.055947 -0.013083 15.99607 3.08872 6.57100 -0.016029 0.055947 0.013083 6.27491 4.79613 6.54032 -0.016029 -0.055947 0.013083 12.39744 4.79613 2.75236 0.016029 -0.055947 -0.013083 13.04484 0.00000 7.69052 -0.128045 0.000000 0.025799 5.62751 0.00000 1.60216 0.128045 -0.000000 -0.025799 12.07507 0.00000 8.96990 -0.013922 0.000000 -0.040066 6.59728 0.00000 0.32278 0.013922 -0.000000 0.040066 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8095869980 eV energy without entropy= -690.8095869980 energy(sigma->0) = -690.80958700 d Force = 0.3823309E-02[ 0.313E-02, 0.451E-02] d Energy = 0.4025000E-02-0.202E-03 d Force =-0.1293877E+01[-0.130E+01,-0.129E+01] d Ewald =-0.3403434E+01 0.211E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004025 1 .order -0.004001 -0.004765 -0.003238 (g-gl).g = 0.308E-01 g.g = 0.259E-01 gl.gl = 0.198E-01 g(Force) = 0.255E-01 g(Stress)= 0.362E-03 ortho =-0.300E-03 gamma = 1.55594 trial = 0.18751 opt step = 0.58502 (harmonic = 0.58502) maximal distance =0.02529102 next E = -690.812995 (d E = -0.00743) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.8421733E-02 (-0.5304427E+00) number of electron 559.9999988 magnetization augmentation part 35.0812155 magnetization free energy = -0.677415984251E+03 energy without entropy= -0.677415984251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.9080923E-02 (-0.1153356E-01) number of electron 559.9999988 magnetization augmentation part 35.0618427 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0375 1.0375 free energy = -0.677425065174E+03 energy without entropy= -0.677425065174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9120 total energy-change (2. order) : 0.6413881E-03 (-0.2523322E-03) number of electron 559.9999988 magnetization augmentation part 35.0560265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5636 1.0464 2.0808 free energy = -0.677424423786E+03 energy without entropy= -0.677424423786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.1287597E-04 (-0.1645236E-03) number of electron 559.9999988 magnetization augmentation part 35.0583229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4507 2.3381 1.0070 1.0070 free energy = -0.677424410910E+03 energy without entropy= -0.677424410910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.2638146E-05 (-0.2927962E-04) number of electron 559.9999988 magnetization augmentation part 35.0588278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3637 2.4220 1.1132 1.1132 0.8063 free energy = -0.677424413548E+03 energy without entropy= -0.677424413548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8224 total energy-change (2. order) : 0.5260095E-05 (-0.5769264E-05) number of electron 559.9999988 magnetization augmentation part 35.0588278 magnetization free energy = -0.677424408288E+03 energy without entropy= -0.677424408288E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.6997 2 -34.6997 3 -34.6172 4 -34.6172 5 -34.4245 6 -34.4245 7 -34.4245 8 -34.4245 9 -38.0984 10 -38.6220 11 -38.3075 12 -38.3075 13 -38.4594 14 -38.4594 15 -38.4594 16 -38.4594 17 -94.5921 18 -94.5921 19 -94.5921 20 -94.5921 21 -94.5118 22 -94.5118 23 -94.5118 24 -94.5118 25 -93.5586 26 -93.5586 27 -93.0042 28 -93.0042 29 -92.8256 30 -92.8256 31 -92.8256 32 -92.8256 33 -74.2003 34 -74.2003 35 -74.2003 36 -74.2003 37 -74.2444 38 -74.2444 39 -74.2444 40 -74.2444 41 -74.1294 42 -74.1294 43 -74.1294 44 -74.1294 45 -74.1596 46 -74.1596 47 -74.1596 48 -74.1596 49 -74.2483 50 -74.2483 51 -74.2483 52 -74.2483 53 -74.1752 54 -74.1752 55 -74.1752 56 -74.1752 57 -74.2501 58 -74.2501 59 -74.2501 60 -74.2501 61 -73.8864 62 -73.8864 63 -73.8864 64 -73.8864 65 -74.7270 66 -74.7270 67 -74.0356 68 -74.0356 69 -74.5703 70 -74.5703 71 -74.5703 72 -74.5703 73 -74.5708 74 -74.5708 75 -74.5708 76 -74.5708 77 -74.9442 78 -74.9441 79 -74.9442 80 -74.9441 81 -74.5800 82 -74.5800 83 -74.5800 84 -74.5800 85 -74.5780 86 -74.5780 87 -38.2197 88 -38.2197 89 -38.6433 90 -38.6433 91 -37.3092 92 -37.3092 93 -38.0894 94 -38.0894 95 -37.6550 96 -37.6549 97 -37.6550 98 -37.6549 99 -38.1055 100 -38.1054 101 -38.1055 102 -38.1054 103 -38.1102 104 -38.1102 105 -38.1102 106 -38.1102 107 -37.9858 108 -37.9858 109 -37.9858 110 -37.9858 111 -38.5273 112 -38.5273 113 -38.5273 114 -38.5273 115 -38.4708 116 -38.4707 117 -38.4708 118 -38.4707 119 -38.0898 120 -38.0898 121 -38.0898 122 -38.0898 123 -37.8725 124 -37.8724 125 -37.8725 126 -37.8724 127 -38.1079 128 -38.1079 129 -38.1305 130 -38.1305 E-fermi : 0.1981 XC(G=0): -8.9241 alpha+bet : -8.3179 Fermi energy: 0.1980923352 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4434 2.00000 2 -27.4434 2.00000 3 -27.3698 2.00000 4 -27.3697 2.00000 5 -27.1731 2.00000 6 -27.1729 2.00000 7 -27.1661 2.00000 8 -27.1659 2.00000 9 -23.1561 2.00000 10 -23.1447 2.00000 11 -23.0883 2.00000 12 -23.0849 2.00000 13 -22.9789 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0.00000 0.32975 -0.001768 -0.000000 0.130922 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8129040611 eV energy without entropy= -690.8129040611 energy(sigma->0) = -690.81290406 d Force = 0.3448112E-02[ 0.254E-03, 0.664E-02] d Energy = 0.3317063E-02 0.131E-03 d Force =-0.2773328E+01[-0.279E+01,-0.275E+01] d Ewald =-0.7246485E+01 0.447E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.6895839E-02 (-0.1548064E+00) number of electron 559.9999980 magnetization augmentation part 35.0671454 magnetization free energy = -0.677431309388E+03 energy without entropy= -0.677431309388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.2731333E-02 (-0.3321286E-02) number of electron 559.9999980 magnetization augmentation part 35.0608390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9792 0.9792 free energy = -0.677434040720E+03 energy without entropy= -0.677434040720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.1158303E-03 (-0.7145060E-04) number of electron 559.9999980 magnetization augmentation part 35.0597524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4929 1.0486 1.9371 free energy = -0.677433924890E+03 energy without entropy= -0.677433924890E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.2028345E-04 (-0.4633963E-04) number of electron 559.9999980 magnetization augmentation part 35.0608355 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4135 2.3064 0.9671 0.9671 free energy = -0.677433945173E+03 energy without entropy= -0.677433945173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) :-0.2174369E-05 (-0.7258052E-05) number of electron 559.9999980 magnetization augmentation part 35.0608355 magnetization free energy = -0.677433947348E+03 energy without entropy= -0.677433947348E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7025 2 -34.7025 3 -34.6168 4 -34.6168 5 -34.4271 6 -34.4271 7 -34.4271 8 -34.4271 9 -38.1041 10 -38.6186 11 -38.3080 12 -38.3080 13 -38.4577 14 -38.4577 15 -38.4577 16 -38.4577 17 -94.5969 18 -94.5969 19 -94.5969 20 -94.5969 21 -94.5089 22 -94.5089 23 -94.5089 24 -94.5089 25 -93.5596 26 -93.5596 27 -93.0067 28 -93.0067 29 -92.8296 30 -92.8296 31 -92.8296 32 -92.8296 33 -74.2015 34 -74.2015 35 -74.2015 36 -74.2015 37 -74.2464 38 -74.2464 39 -74.2464 40 -74.2464 41 -74.1275 42 -74.1275 43 -74.1275 44 -74.1275 45 -74.1697 46 -74.1696 47 -74.1697 48 -74.1696 49 -74.2443 50 -74.2443 51 -74.2443 52 -74.2443 53 -74.1734 54 -74.1734 55 -74.1734 56 -74.1734 57 -74.2539 58 -74.2539 59 -74.2539 60 -74.2539 61 -73.8827 62 -73.8827 63 -73.8827 64 -73.8827 65 -74.7238 66 -74.7238 67 -74.0397 68 -74.0397 69 -74.5749 70 -74.5749 71 -74.5749 72 -74.5749 73 -74.5657 74 -74.5657 75 -74.5657 76 -74.5657 77 -74.9440 78 -74.9440 79 -74.9440 80 -74.9440 81 -74.5831 82 -74.5831 83 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0.005 0.000 0.000 0.002 0.003 0.000 0.001 -0.004 0.000 0.001 -0.012 0.000 -0.000 0.014 0.000 0.000 -0.001 0.000 0.010 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3147001 Edisp (eV): -13.38427 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1218.92897 1218.92897 1218.92897 Ewald -5862.53412 -8524.75564 -7579.32601 0.00000 -0.00000 425.06433 Hartree 5440.64392 3688.72303 4210.73045 -0.00000 0.00007 237.04897 E(xc) -2512.45793 -2516.63859 -2514.60760 0.00023 0.00002 1.55093 Local -7928.30235 -3723.07031 -5016.44363 0.00194 -0.00002 -613.13470 n-local -694.23577 -701.47772 -695.61325 0.01358 -0.00690 -1.37964 augment 156.18896 168.91467 156.72516 -0.00086 0.00004 -2.72160 Kinetic 10195.59627 10402.68463 10232.99409 0.04875 -0.00326 -46.60542 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.43596 -14.65273 -13.78278 -0.00000 0.00000 0.30378 ------------------------------------------------------------------------------------- Total 0.39199 -1.34371 -0.39459 0.00000 0.00000 0.12665 in kB 0.44335 -1.51974 -0.44629 0.00000 0.00000 0.14324 external pressure = -0.51 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1416.60 direct lattice vectors reciprocal lattice vectors 19.444118773 0.000000000 0.070256593 0.051414026 -0.063395077 0.004263830 9.722059387 7.887047727 0.035128296 0.000000000 0.126790155 0.000000000 -0.765829684 0.000000000 9.234510856 -0.000391160 0.000000000 0.108257000 length of vectors 19.444245700 12.518993352 9.266212056 0.081734437 0.126790155 0.108257706 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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2.38322 4.08876 0.014357 0.034992 0.010066 8.30430 5.50382 4.05363 0.014357 -0.034992 0.010066 10.37399 5.50382 5.25114 -0.014357 -0.034992 -0.010066 20.02385 1.66372 6.68801 0.008546 0.015672 -0.000712 18.09856 1.66372 2.68701 -0.008546 0.015672 0.000712 8.37650 6.22333 2.65189 -0.008546 -0.015672 0.000712 10.30179 6.22333 6.65288 0.008546 -0.015672 -0.000712 3.64957 1.92412 3.07010 0.007721 0.008960 0.010749 15.02872 1.92412 6.23467 -0.007721 0.008960 -0.010749 24.75078 5.96293 6.26980 -0.007721 -0.008960 -0.010749 13.37163 5.96293 3.10523 0.007721 -0.008960 0.010749 22.12186 3.08841 2.79834 -0.010207 0.074954 -0.028023 16.00055 3.08841 6.57668 0.010207 0.074954 0.028023 6.27849 4.79863 6.54156 0.010207 -0.074954 0.028023 12.39980 4.79863 2.76321 -0.010207 -0.074954 -0.028023 13.04678 0.00000 7.69026 -0.017705 0.000000 0.011414 5.63151 0.00000 1.61451 0.017705 0.000000 -0.011414 12.07590 0.00000 8.96962 0.009089 0.000000 -0.084865 6.60239 0.00000 0.33514 -0.009089 0.000000 0.084865 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8182207487 eV energy without entropy= -690.8182207487 energy(sigma->0) = -690.81822075 d Force = 0.5294266E-02[ 0.412E-02, 0.647E-02] d Energy = 0.5316688E-02-0.224E-04 d Force =-0.4205023E+01[-0.420E+01,-0.421E+01] d Ewald =-0.5170753E+01 0.966E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005317 1 .order -0.005307 -0.006469 -0.004145 (g-gl).g = 0.204E-01 g.g = 0.248E-01 gl.gl = 0.259E-01 g(Force) = 0.237E-01 g(Stress)= 0.105E-02 ortho =-0.708E-03 gamma = 0.78819 trial = 0.26701 opt step = 0.74327 (harmonic = 0.74327) maximal distance =0.02607454 next E = -690.821908 (d E = -0.00900) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.3103020E-02 (-0.4917812E+00) number of electron 559.9999978 magnetization augmentation part 35.0749251 magnetization free energy = -0.677437048193E+03 energy without entropy= -0.677437048193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.8660468E-02 (-0.1050760E-01) number of electron 559.9999978 magnetization augmentation part 35.0635626 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9812 0.9812 free energy = -0.677445708662E+03 energy without entropy= -0.677445708662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.3884570E-03 (-0.2244355E-03) number of electron 559.9999978 magnetization augmentation part 35.0614124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4901 1.0458 1.9344 free energy = -0.677445320205E+03 energy without entropy= -0.677445320205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.6167115E-04 (-0.1476914E-03) number of electron 559.9999978 magnetization augmentation part 35.0632690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4158 2.3066 0.9705 0.9705 free energy = -0.677445381876E+03 energy without entropy= -0.677445381876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) :-0.9470845E-05 (-0.2358209E-04) number of electron 559.9999978 magnetization augmentation part 35.0630708 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3611 2.4566 1.0838 1.0838 0.8200 free energy = -0.677445391347E+03 energy without entropy= -0.677445391347E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.3073364E-07 (-0.6078911E-05) number of electron 559.9999978 magnetization augmentation part 35.0630708 magnetization free energy = -0.677445391377E+03 energy without entropy= -0.677445391377E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test 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----------------------------------------------------------------------------------- 13.26500 0.00000 4.05145 0.008545 0.000000 -0.023048 5.41799 0.00000 5.26036 -0.008545 0.000000 0.023048 3.03846 0.00000 8.50584 -0.010020 0.000000 0.014266 15.64452 0.00000 0.80597 0.010020 0.000000 -0.014266 22.60716 4.97086 7.89175 -0.009479 0.000389 -0.000323 15.52207 4.97086 1.49589 0.009479 0.000389 0.000323 5.79894 2.91613 1.45797 0.009479 -0.000389 0.000323 12.88404 2.91613 7.85383 -0.009479 -0.000389 -0.000323 9.34149 0.00000 4.65590 0.000000 0.000000 0.000000 0.00000 0.00000 -0.00000 0.000000 0.000000 0.000000 4.47993 3.94350 4.63695 0.000000 0.000000 0.000000 14.20305 3.94350 4.67486 0.000000 0.000000 0.000000 19.27370 3.98846 2.39129 -0.002554 -0.001926 -0.032761 18.85553 3.98846 6.99635 0.002554 -0.001926 0.032761 9.13240 3.89853 6.95843 0.002554 0.001926 0.032761 9.55058 3.89853 2.35338 -0.002554 0.001926 -0.032761 20.95122 5.25548 4.84265 0.033046 -0.066649 0.059295 17.17801 5.25548 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20.54300 4.10237 3.99781 0.008142 0.048678 0.002545 17.58623 4.10237 5.38983 -0.008142 0.048678 -0.002545 7.86311 3.78463 5.35191 -0.008142 -0.048678 -0.002545 10.81988 3.78463 3.95989 0.008142 -0.048678 0.002545 20.38420 5.09182 6.19450 0.020390 0.028647 -0.045454 17.74503 5.09182 3.19313 -0.020390 0.028647 0.045454 8.02191 2.79518 3.15522 -0.020390 -0.028647 0.045454 10.66107 2.79518 6.15659 0.020390 -0.028647 -0.045454 20.51254 6.52056 4.21581 -0.031079 -0.006200 -0.036360 17.61669 6.52056 5.17183 0.031079 -0.006200 0.036360 7.89357 1.36644 5.13392 0.031079 0.006200 0.036360 10.78942 1.36644 4.17789 -0.031079 0.006200 -0.036360 20.08975 1.42027 8.80572 -0.007323 0.041629 0.023386 18.03948 1.42027 0.58192 0.007323 0.041629 -0.023386 8.31635 6.46672 0.54401 0.007323 -0.041629 -0.023386 10.36663 6.46672 8.76780 -0.007323 -0.041629 0.023386 20.81585 2.83081 1.57502 0.030186 -0.018892 -0.009674 17.31338 2.83081 7.81262 -0.030186 -0.018892 0.009674 7.59026 5.05618 7.77470 -0.030186 0.018892 0.009674 11.09272 5.05618 1.53711 0.030186 0.018892 -0.009674 22.43761 5.32089 4.95315 -0.032516 -0.024336 -0.003941 15.69162 5.32089 4.43449 0.032516 -0.024336 0.003941 5.96849 2.56610 4.39658 0.032516 0.024336 0.003941 12.71449 2.56610 4.91523 -0.032516 0.024336 -0.003941 3.37714 2.66441 0.11983 -0.016606 -0.001226 0.003931 15.30584 2.66441 9.19198 0.016606 -0.001226 -0.003931 25.02896 5.22259 9.22989 0.016606 0.001226 -0.003931 13.10027 5.22259 0.15774 -0.016606 0.001226 0.003931 0.66122 0.00000 1.97171 0.071235 0.000000 0.123301 18.02176 0.00000 7.34010 -0.071235 0.000000 -0.123301 9.86697 0.00000 6.61416 -0.073168 0.000000 -0.115765 8.81601 0.00000 2.69765 0.073168 0.000000 0.115765 3.53570 2.76322 6.06068 -0.053793 -0.001439 -0.035566 15.14728 2.76322 3.25113 0.053793 -0.001439 0.035566 24.87041 5.12377 3.28905 0.053793 0.001439 0.035566 13.25883 5.12377 6.09859 -0.053793 0.001439 -0.035566 19.97057 5.66665 1.39796 -0.008294 -0.018365 0.003976 18.15866 5.66665 7.98968 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18.03060 2.38882 4.09855 0.016846 0.037452 0.005388 8.30747 5.49817 4.06064 0.016846 -0.037452 0.005388 10.37551 5.49817 5.25117 -0.016846 -0.037452 -0.005388 20.03510 1.66527 6.68797 0.031740 -0.018009 0.031579 18.09413 1.66527 2.69967 -0.031740 -0.018009 -0.031579 8.37101 6.22172 2.66176 -0.031740 0.018009 -0.031579 10.31198 6.22172 6.65005 0.031740 0.018009 0.031579 3.64921 1.92312 3.07547 0.005493 0.030478 0.008247 15.03377 1.92312 6.23634 -0.005493 0.030478 -0.008247 24.75690 5.96387 6.27425 -0.005493 -0.030478 -0.008247 13.37234 5.96387 3.11339 0.005493 -0.030478 0.008247 22.12467 3.08885 2.80723 0.017342 0.068485 -0.017936 16.00457 3.08885 6.58041 -0.017342 0.068485 0.017936 6.28144 4.79814 6.54250 -0.017342 -0.068485 0.017936 12.40154 4.79814 2.76931 0.017342 -0.068485 -0.017936 13.04739 0.00000 7.69010 0.109705 -0.000000 -0.013629 5.63560 0.00000 1.62170 -0.109705 0.000000 0.013629 12.07711 0.00000 8.96705 0.021922 0.000000 -0.003145 6.60587 0.00000 0.34476 -0.021922 0.000000 0.003145 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8219398567 eV energy without entropy= -690.8219398567 energy(sigma->0) = -690.82193986 d Force = 0.3616979E-02[-0.108E-03, 0.734E-02] d Energy = 0.3719108E-02-0.102E-03 d Force =-0.7494111E+01[-0.749E+01,-0.750E+01] d Ewald =-0.9216558E+01 0.172E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.4236555E-02 (-0.2837904E+00) number of electron 559.9999984 magnetization augmentation part 35.0709984 magnetization free energy = -0.677449627902E+03 energy without entropy= -0.677449627902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.5158817E-02 (-0.6165350E-02) number of electron 559.9999984 magnetization augmentation part 35.0670011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9870 0.9870 free energy = -0.677454786719E+03 energy without entropy= -0.677454786719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.2725949E-03 (-0.1305059E-03) number of electron 559.9999984 magnetization augmentation part 35.0681307 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4922 1.0398 1.9447 free energy = -0.677454514124E+03 energy without entropy= -0.677454514124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.1097893E-04 (-0.9658698E-04) number of electron 559.9999984 magnetization augmentation part 35.0697983 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 2.3176 0.9406 0.9406 free energy = -0.677454525103E+03 energy without entropy= -0.677454525103E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.3732173E-05 (-0.1391768E-04) number of electron 559.9999984 magnetization augmentation part 35.0689634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3622 2.4841 1.0812 1.0812 0.8023 free energy = -0.677454521370E+03 energy without entropy= -0.677454521370E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) :-0.4091271E-06 (-0.5484657E-05) number of electron 559.9999984 magnetization augmentation part 35.0689634 magnetization free energy = -0.677454521780E+03 energy without entropy= -0.677454521780E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7091 2 -34.7091 3 -34.6123 4 -34.6123 5 -34.4355 6 -34.4355 7 -34.4355 8 -34.4355 9 -38.0985 10 -38.6095 11 -38.3115 12 -38.3115 13 -38.4554 14 -38.4554 15 -38.4554 16 -38.4554 17 -94.6044 18 -94.6044 19 -94.6044 20 -94.6044 21 -94.5009 22 -94.5009 23 -94.5009 24 -94.5009 25 -93.5613 26 -93.5613 27 -93.0111 28 -93.0111 29 -92.8476 30 -92.8476 31 -92.8476 32 -92.8476 33 -74.2162 34 -74.2162 35 -74.2162 36 -74.2162 37 -74.2518 38 -74.2518 39 -74.2518 40 -74.2518 41 -74.1296 42 -74.1296 43 -74.1296 44 -74.1296 45 -74.1720 46 -74.1719 47 -74.1720 48 -74.1719 49 -74.2284 50 -74.2284 51 -74.2284 52 -74.2284 53 -74.1644 54 -74.1644 55 -74.1644 56 -74.1644 57 -74.2676 58 -74.2676 59 -74.2676 60 -74.2676 61 -73.8720 62 -73.8720 63 -73.8720 64 -73.8720 65 -74.7175 66 -74.7175 67 -74.0350 68 -74.0350 69 -74.5872 70 -74.5872 71 -74.5872 72 -74.5872 73 -74.5421 74 -74.5421 75 -74.5421 76 -74.5421 77 -74.9382 78 -74.9381 79 -74.9382 80 -74.9381 81 -74.5929 82 -74.5929 83 -74.5929 84 -74.5929 85 -74.6163 86 -74.6163 87 -38.1907 88 -38.1907 89 -38.6037 90 -38.6037 91 -37.3357 92 -37.3357 93 -38.0958 94 -38.0958 95 -37.6710 96 -37.6710 97 -37.6710 98 -37.6710 99 -38.1207 100 -38.1207 101 -38.1207 102 -38.1207 103 -38.0966 104 -38.0966 105 -38.0966 106 -38.0966 107 -37.9451 108 -37.9450 109 -37.9451 110 -37.9450 111 -38.5205 112 -38.5205 113 -38.5205 114 -38.5205 115 -38.4879 116 -38.4879 117 -38.4879 118 -38.4879 119 -38.1004 120 -38.1003 121 -38.1004 122 -38.1003 123 -37.8749 124 -37.8748 125 -37.8749 126 -37.8748 127 -38.1770 128 -38.1770 129 -38.2124 130 -38.2124 E-fermi : 0.2096 XC(G=0): -8.9202 alpha+bet : -8.3140 Fermi energy: 0.2095690105 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4528 2.00000 2 -27.4527 2.00000 3 -27.3651 2.00000 4 -27.3650 2.00000 5 -27.1837 2.00000 6 -27.1835 2.00000 7 -27.1769 2.00000 8 -27.1767 2.00000 9 -23.1532 2.00000 10 -23.1417 2.00000 11 -23.0848 2.00000 12 -23.0813 2.00000 13 -22.9931 2.00000 14 -22.9867 2.00000 15 -22.9245 2.00000 16 -22.9192 2.00000 17 -19.7252 2.00000 18 -19.6946 2.00000 19 -19.6015 2.00000 20 -19.5571 2.00000 21 -19.4661 2.00000 22 -19.4371 2.00000 23 -19.4150 2.00000 24 -19.4112 2.00000 25 -19.3679 2.00000 26 -19.3503 2.00000 27 -19.3360 2.00000 28 -19.3279 2.00000 29 -19.3126 2.00000 30 -19.3101 2.00000 31 -19.2163 2.00000 32 -19.2067 2.00000 33 -19.1999 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24.76207 5.96310 6.27775 -0.000827 0.011284 0.003986 13.37340 5.96310 3.11966 0.000827 0.011284 -0.003986 22.12767 3.08989 2.81386 0.024398 0.054501 -0.018333 16.00779 3.08989 6.58355 -0.024398 0.054501 0.018333 6.28364 4.79586 6.54333 -0.024398 -0.054501 0.018333 12.40352 4.79586 2.77363 0.024398 -0.054501 -0.018333 13.05033 0.00000 7.68974 0.035199 0.000000 -0.000368 5.63683 0.00000 1.62721 -0.035199 0.000000 0.000368 12.07896 0.00000 8.96503 0.012821 0.000000 0.045218 6.60819 0.00000 0.35193 -0.012821 0.000000 -0.045218 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8284610487 eV energy without entropy= -690.8284610487 energy(sigma->0) = -690.82846105 d Force = 0.6338924E-02[ 0.400E-02, 0.868E-02] d Energy = 0.6521192E-02-0.182E-03 d Force =-0.8948549E+01[-0.895E+01,-0.895E+01] d Ewald =-0.8605491E+01-0.343E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006521 1 .order -0.006522 -0.008957 -0.004088 (g-gl).g = 0.235E-01 g.g = 0.248E-01 gl.gl = 0.248E-01 g(Force) = 0.242E-01 g(Stress)= 0.596E-03 ortho =-0.393E-04 gamma = 0.94721 trial = 0.36226 opt step = 0.66640 (harmonic = 0.66640) maximal distance =0.02147771 next E = -690.830178 (d E = -0.00824) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.5098932E-03 (-0.1996972E+00) number of electron 559.9999989 magnetization augmentation part 35.0750698 magnetization free energy = -0.677455031264E+03 energy without entropy= -0.677455031264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.3633133E-02 (-0.4339938E-02) number of electron 559.9999989 magnetization augmentation part 35.0715926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9857 0.9857 free energy = -0.677458664397E+03 energy without entropy= -0.677458664397E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.1960556E-03 (-0.9115115E-04) number of electron 559.9999989 magnetization augmentation part 35.0725888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 1.0381 1.9499 free energy = -0.677458468341E+03 energy without entropy= -0.677458468341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.5903734E-05 (-0.6873912E-04) number of electron 559.9999989 magnetization augmentation part 35.0740102 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 2.3186 0.9401 0.9401 free energy = -0.677458474245E+03 energy without entropy= -0.677458474245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) : 0.3639187E-05 (-0.1006877E-04) number of electron 559.9999989 magnetization augmentation part 35.0732773 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3621 2.4894 1.0786 1.0786 0.8019 free energy = -0.677458470606E+03 energy without entropy= -0.677458470606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8160 total energy-change (2. order) :-0.1337467E-06 (-0.3910271E-05) number of electron 559.9999989 magnetization augmentation part 35.0732773 magnetization free energy = -0.677458470740E+03 energy without entropy= -0.677458470740E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7096 2 -34.7096 3 -34.6114 4 -34.6114 5 -34.4403 6 -34.4403 7 -34.4403 8 -34.4403 9 -38.0789 10 -38.6093 11 -38.3144 12 -38.3144 13 -38.4549 14 -38.4549 15 -38.4549 16 -38.4549 17 -94.6028 18 -94.6028 19 -94.6028 20 -94.6028 21 -94.4985 22 -94.4985 23 -94.4985 24 -94.4985 25 -93.5622 26 -93.5622 27 -93.0121 28 -93.0121 29 -92.8563 30 -92.8563 31 -92.8563 32 -92.8563 33 -74.2242 34 -74.2242 35 -74.2242 36 -74.2242 37 -74.2518 38 -74.2518 39 -74.2518 40 -74.2518 41 -74.1325 42 -74.1325 43 -74.1325 44 -74.1325 45 -74.1568 46 -74.1568 47 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3.09076 6.58618 -0.030406 0.042774 0.018371 6.28548 4.79394 6.54402 -0.030406 -0.042774 0.018371 12.40518 4.79394 2.77726 0.030406 -0.042774 -0.018371 13.05279 0.00000 7.68944 -0.026018 0.000000 0.010261 5.63786 0.00000 1.63184 0.026018 0.000000 -0.010261 12.08052 0.00000 8.96333 0.005251 0.000000 0.086346 6.61013 0.00000 0.35796 -0.005251 0.000000 -0.086346 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8301273273 eV energy without entropy= -690.8301273273 energy(sigma->0) = -690.83012733 d Force = 0.1675316E-02[-0.769E-05, 0.336E-02] d Energy = 0.1666279E-02 0.904E-05 d Force =-0.7508995E+01[-0.751E+01,-0.751E+01] d Ewald =-0.7220364E+01-0.289E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.3966972E-02 (-0.2983578E+00) number of electron 559.9999994 magnetization augmentation part 35.0762864 magnetization free energy = -0.677462437578E+03 energy without entropy= -0.677462437578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.5858468E-02 (-0.6812839E-02) number of electron 559.9999994 magnetization augmentation part 35.0707844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0141 1.0141 free energy = -0.677468296046E+03 energy without entropy= -0.677468296046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.3166239E-03 (-0.1305099E-03) number of electron 559.9999994 magnetization augmentation part 35.0703438 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5346 1.0564 2.0128 free energy = -0.677467979422E+03 energy without entropy= -0.677467979422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1047826E-04 (-0.9795397E-04) number of electron 559.9999994 magnetization augmentation part 35.0713609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3994 2.2742 0.9620 0.9620 free energy = -0.677467989901E+03 energy without entropy= -0.677467989901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.1161359E-05 (-0.1409935E-04) number of electron 559.9999994 magnetization augmentation part 35.0709912 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3619 2.4551 1.0922 1.0922 0.8082 free energy = -0.677467991062E+03 energy without entropy= -0.677467991062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8192 total energy-change (2. order) : 0.9503128E-07 (-0.4558543E-05) number of electron 559.9999994 magnetization augmentation part 35.0709912 magnetization free energy = -0.677467990967E+03 energy without entropy= -0.677467990967E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test 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5.25452 4.55601 0.016940 -0.073647 -0.002373 7.46005 2.62926 4.51196 0.016940 0.073647 -0.002373 11.23403 2.62926 4.81443 -0.016940 0.073647 0.002373 16.78451 2.68761 9.20594 0.020299 -0.013794 -0.003330 21.36133 2.68761 0.20854 -0.020299 -0.013794 0.003330 11.63545 5.19618 0.16449 -0.020299 0.013794 0.003330 7.05863 5.19618 9.16189 0.020299 0.013794 -0.003330 3.82013 0.00000 2.43208 0.021270 0.000000 -0.012319 14.87395 0.00000 6.89431 -0.021270 0.000000 0.012319 2.21680 0.00000 5.54042 0.005881 0.000000 0.000335 16.47729 0.00000 3.78597 -0.005881 0.000000 -0.000335 22.86062 6.15528 1.48340 0.094374 -0.017047 -0.013908 15.28522 6.15528 7.93107 -0.094374 -0.017047 0.013908 5.55934 1.72850 7.88703 -0.094374 0.017047 0.013908 13.13474 1.72850 1.43936 0.094374 0.017047 -0.013908 20.10734 3.84283 8.63381 0.015038 0.002197 0.010377 18.03850 3.84283 0.78066 -0.015038 0.002197 -0.010377 8.31262 4.04095 0.73662 -0.015038 -0.002197 -0.010377 10.38146 4.04095 8.58977 0.015038 -0.002197 0.010377 20.54943 4.10292 4.01367 0.008565 -0.017309 -0.030715 17.59641 4.10292 5.40081 -0.008565 -0.017309 0.030715 7.87053 3.78086 5.35676 -0.008565 0.017309 0.030715 10.82355 3.78086 3.96963 0.008565 0.017309 -0.030715 20.39136 5.09092 6.20842 0.028015 0.037894 0.015632 17.75448 5.09092 3.20606 -0.028015 0.037894 -0.015632 8.02860 2.79286 3.16202 -0.028015 -0.037894 -0.015632 10.66548 2.79286 6.16437 0.028015 -0.037894 0.015632 20.52036 6.51737 4.22950 0.005509 0.017177 -0.020000 17.62548 6.51737 5.18497 -0.005509 0.017177 0.020000 7.89960 1.36641 5.14093 -0.005509 -0.017177 0.020000 10.79448 1.36641 4.18546 0.005509 -0.017177 -0.020000 20.10266 1.42114 8.82547 -0.026564 -0.042428 -0.031778 18.04318 1.42114 0.58900 0.026564 -0.042428 0.031778 8.31730 6.46264 0.54496 0.026564 0.042428 0.031778 10.37678 6.46264 8.78143 -0.026564 0.042428 -0.031778 20.82220 2.82826 1.58714 0.017594 0.035412 0.027406 17.32364 2.82826 7.82734 -0.017594 0.035412 -0.027406 7.59776 5.05552 7.78330 -0.017594 -0.035412 -0.027406 11.09632 5.05552 1.54309 0.017594 -0.035412 0.027406 22.44619 5.31528 4.96803 -0.021909 0.012997 0.005774 15.69965 5.31528 4.44645 0.021909 0.012997 -0.005774 5.97377 2.56851 4.40240 0.021909 -0.012997 -0.005774 12.72031 2.56851 4.92399 -0.021909 -0.012997 0.005774 3.37627 2.66779 0.12078 0.045609 0.023131 -0.009252 15.31781 2.66779 9.20561 -0.045609 0.023131 0.009252 25.04369 5.21599 9.24965 -0.045609 -0.023131 0.009252 13.10215 5.21599 0.16482 0.045609 -0.023131 -0.009252 0.65720 0.00000 1.97501 -0.033095 0.000000 -0.067119 18.03688 0.00000 7.35138 0.033095 0.000000 0.067119 9.86757 0.00000 6.62031 -0.009616 0.000000 0.026895 8.82651 0.00000 2.70607 0.009616 0.000000 -0.026895 3.54093 2.76374 6.06514 -0.021173 -0.018837 -0.002273 15.15315 2.76374 3.26125 0.021173 -0.018837 0.002273 24.87903 5.12004 3.30529 0.021173 0.018837 0.002273 13.26681 5.12004 6.10918 -0.021173 0.018837 -0.002273 19.99113 5.65640 1.40379 0.040472 0.012752 0.007163 18.15471 5.65640 8.01069 -0.040472 0.012752 -0.007163 8.42883 2.22738 7.96664 -0.040472 -0.012752 -0.007163 10.26525 2.22738 1.35975 0.040472 -0.012752 0.007163 19.56522 2.27253 6.10127 0.018292 -0.000633 0.008685 18.58062 2.27253 3.31320 -0.018292 -0.000633 -0.008685 8.85474 5.61125 3.26916 -0.018292 0.000633 -0.008685 9.83934 5.61125 6.05723 0.018292 0.000633 0.008685 3.54483 2.90108 3.17575 0.023016 0.012100 0.013499 15.14925 2.90108 6.15064 -0.023016 0.012100 -0.013499 24.87513 4.98270 6.19468 -0.023016 -0.012100 -0.013499 13.27071 4.98270 3.21979 0.023016 -0.012100 0.013499 12.10377 0.00000 7.97915 0.040614 0.000000 0.042105 6.59031 0.00000 1.34724 -0.040614 0.000000 -0.042105 1.61024 0.00000 2.21090 0.048789 0.000000 -0.013199 17.08385 0.00000 7.11549 -0.048789 0.000000 0.013199 0.16722 0.00000 2.81331 -0.005237 0.000000 0.040969 18.52686 0.00000 6.51308 0.005237 0.000000 -0.040969 10.75053 0.00000 7.07911 -0.070857 0.000000 -0.031733 7.94355 0.00000 2.24728 0.070857 0.000000 0.031733 9.20612 0.00000 7.33037 -0.005168 0.000000 -0.042866 9.48796 0.00000 1.99602 0.005168 0.000000 0.042866 4.21538 2.42770 6.73674 -0.045158 0.004072 -0.014778 14.47870 2.42770 2.58965 0.045158 0.004072 0.014778 24.20458 5.45609 2.63369 0.045158 -0.004072 0.014778 13.94126 5.45609 6.78079 -0.045158 -0.004072 -0.014778 3.02991 1.95959 5.79565 -0.009194 -0.011928 -0.024745 15.66417 1.95959 3.53074 0.009194 -0.011928 0.024745 25.39005 5.92419 3.57478 0.009194 0.011928 0.024745 12.75579 5.92419 5.83969 -0.009194 0.011928 -0.024745 20.35402 5.30579 0.55569 0.020194 -0.029610 0.027192 17.79182 5.30579 8.85879 -0.020194 -0.029610 -0.027192 8.06594 2.57799 8.81474 -0.020194 0.029610 -0.027192 10.62814 2.57799 0.51164 0.020194 0.029610 0.027192 20.80618 6.02893 1.82373 -0.002727 -0.027415 0.028448 17.33966 6.02893 7.59074 0.002727 -0.027415 -0.028448 7.61378 1.85485 7.54670 0.002727 0.027415 -0.028448 11.08030 1.85485 1.77969 -0.002727 0.027415 0.028448 20.10461 2.40166 5.29482 -0.016733 0.036250 0.007894 18.04123 2.40166 4.11966 0.016733 0.036250 -0.007894 8.31535 5.48212 4.07561 0.016733 -0.036250 -0.007894 10.37873 5.48212 5.25078 -0.016733 -0.036250 0.007894 20.06107 1.66685 6.69038 0.003610 0.017636 -0.011024 18.08477 1.66685 2.72409 -0.003610 0.017636 0.011024 8.35889 6.21693 2.68005 -0.003610 -0.017636 0.011024 10.33519 6.21693 6.64634 0.003610 -0.017636 -0.011024 3.64912 1.92092 3.08632 -0.019364 0.007123 -0.018197 15.04496 1.92092 6.24007 0.019364 0.007123 0.018197 24.77084 5.96287 6.28411 0.019364 -0.007123 0.018197 13.37500 5.96287 3.13037 -0.019364 -0.007123 -0.018197 22.13331 3.09269 2.82485 -0.004734 0.038889 -0.034994 16.01253 3.09269 6.58963 0.004734 0.038889 0.034994 6.28665 4.79110 6.54559 0.004734 -0.038889 0.034994 12.40743 4.79110 2.78080 -0.004734 -0.038889 -0.034994 13.05465 0.00000 7.68966 -0.039205 0.000000 -0.003195 5.63943 0.00000 1.63673 0.039205 0.000000 0.003195 12.08198 0.00000 8.96370 -0.002732 0.000000 -0.072965 6.61210 0.00000 0.36269 0.002732 0.000000 0.072965 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8352294551 eV energy without entropy= -690.8352294551 energy(sigma->0) = -690.83522946 d Force = 0.5124544E-02[ 0.221E-02, 0.803E-02] d Energy = 0.5102128E-02 0.224E-04 d Force =-0.5670401E+01[-0.567E+01,-0.567E+01] d Ewald =-0.6242877E+01 0.572E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005102 1 .order -0.005091 -0.008034 -0.002149 (g-gl).g = 0.196E-01 g.g = 0.192E-01 gl.gl = 0.248E-01 g(Force) = 0.190E-01 g(Stress)= 0.155E-03 ortho =-0.223E-03 gamma = 0.79199 trial = 0.42309 opt step = 0.57759 (harmonic = 0.57759) maximal distance =0.01431566 next E = -690.835611 (d E = -0.00548) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) :-0.1277861E-02 (-0.3979698E-01) number of electron 559.9999995 magnetization augmentation part 35.0720576 magnetization free energy = -0.677469268923E+03 energy without entropy= -0.677469268923E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.7943030E-03 (-0.9166243E-03) number of electron 559.9999995 magnetization augmentation part 35.0700535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0187 1.0187 free energy = -0.677470063226E+03 energy without entropy= -0.677470063226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.4026804E-04 (-0.1752665E-04) number of electron 559.9999995 magnetization augmentation part 35.0699921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5346 1.0554 2.0138 free energy = -0.677470022958E+03 energy without entropy= -0.677470022958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1911903E-05 (-0.1280890E-04) number of electron 559.9999995 magnetization augmentation part 35.0703826 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4055 2.2851 0.9657 0.9657 free energy = -0.677470024870E+03 energy without entropy= -0.677470024870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8000 total energy-change (2. order) : 0.1690714E-06 (-0.1865123E-05) number of electron 559.9999995 magnetization augmentation part 35.0703826 magnetization free energy = -0.677470024701E+03 energy without entropy= -0.677470024701E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7197 2 -34.7197 3 -34.6133 4 -34.6133 5 -34.4429 6 -34.4429 7 -34.4429 8 -34.4429 9 -38.0983 10 -38.6067 11 -38.3140 12 -38.3140 13 -38.4435 14 -38.4435 15 -38.4435 16 -38.4435 17 -94.5994 18 -94.5994 19 -94.5994 20 -94.5994 21 -94.5015 22 -94.5015 23 -94.5015 24 -94.5015 25 -93.5707 26 -93.5707 27 -93.0159 28 -93.0159 29 -92.8704 30 -92.8704 31 -92.8704 32 -92.8704 33 -74.2166 34 -74.2166 35 -74.2166 36 -74.2166 37 -74.2359 38 -74.2359 39 -74.2359 40 -74.2359 41 -74.1213 42 -74.1213 43 -74.1213 44 -74.1213 45 -74.1822 46 -74.1822 47 -74.1822 48 -74.1822 49 -74.2232 50 -74.2232 51 -74.2232 52 -74.2232 53 -74.1621 54 -74.1621 55 -74.1621 56 -74.1621 57 -74.2690 58 -74.2690 59 -74.2690 60 -74.2690 61 -73.8815 62 -73.8815 63 -73.8815 64 -73.8815 65 -74.7176 66 -74.7176 67 -74.0197 68 -74.0197 69 -74.5923 70 -74.5923 71 -74.5923 72 -74.5923 73 -74.5206 74 -74.5206 75 -74.5206 76 -74.5206 77 -74.9225 78 -74.9225 79 -74.9225 80 -74.9225 81 -74.5982 82 -74.5982 83 -74.5982 84 -74.5982 85 -74.6354 86 -74.6354 87 -38.2228 88 -38.2228 89 -38.6246 90 -38.6246 91 -37.2995 92 -37.2995 93 -38.0642 94 -38.0642 95 -37.6775 96 -37.6775 97 -37.6775 98 -37.6775 99 -38.1210 100 -38.1210 101 -38.1210 102 -38.1210 103 -38.0776 104 -38.0776 105 -38.0776 106 -38.0776 107 -37.9046 108 -37.9046 109 -37.9046 110 -37.9046 111 -38.4929 112 -38.4930 113 -38.4929 114 -38.4930 115 -38.4670 116 -38.4670 117 -38.4670 118 -38.4670 119 -38.0964 120 -38.0963 121 -38.0964 122 -38.0963 123 -37.8966 124 -37.8965 125 -37.8966 126 -37.8965 127 -38.1677 128 -38.1677 129 -38.1836 130 -38.1836 E-fermi : 0.1911 XC(G=0): -8.9183 alpha+bet : -8.3124 Fermi energy: 0.1911168737 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4633 2.00000 2 -27.4633 2.00000 3 -27.3666 2.00000 4 -27.3665 2.00000 5 -27.1910 2.00000 6 -27.1908 2.00000 7 -27.1844 2.00000 8 -27.1842 2.00000 9 -23.1616 2.00000 10 -23.1500 2.00000 11 -23.0931 2.00000 12 -23.0896 2.00000 13 -22.9973 2.00000 14 -22.9910 2.00000 15 -22.9287 2.00000 16 -22.9235 2.00000 17 -19.7047 2.00000 18 -19.6717 2.00000 19 -19.5828 2.00000 20 -19.5326 2.00000 21 -19.4508 2.00000 22 -19.4190 2.00000 23 -19.4172 2.00000 24 -19.4145 2.00000 25 -19.3776 2.00000 26 -19.3488 2.00000 27 -19.3382 2.00000 28 -19.3220 2.00000 29 -19.3146 2.00000 30 -19.3131 2.00000 31 -19.2136 2.00000 32 -19.2099 2.00000 33 -19.1819 2.00000 34 -19.1816 2.00000 35 -19.1681 2.00000 36 -19.1516 2.00000 37 -18.9995 2.00000 38 -18.9370 2.00000 39 -18.9316 2.00000 40 -18.9023 2.00000 41 -18.8936 2.00000 42 -18.8838 2.00000 43 -18.8642 2.00000 44 -18.8568 2.00000 45 -18.8139 2.00000 46 -18.8049 2.00000 47 -18.7981 2.00000 48 -18.7898 2.00000 49 -18.7664 2.00000 50 -18.7657 2.00000 51 -18.7449 2.00000 52 -18.7375 2.00000 53 -18.7067 2.00000 54 -18.7000 2.00000 55 -18.6971 2.00000 56 -18.6846 2.00000 57 -18.6667 2.00000 58 -18.6581 2.00000 59 -18.6367 2.00000 60 -18.6126 2.00000 61 -18.6109 2.00000 62 -18.5855 2.00000 63 -13.2967 2.00000 64 -13.2949 2.00000 65 -12.7237 2.00000 66 -12.7228 2.00000 67 -12.6321 2.00000 68 -12.6288 2.00000 69 -12.5475 2.00000 70 -12.5440 2.00000 71 -11.0062 2.00000 72 -11.0056 2.00000 73 -10.9958 2.00000 74 -10.9913 2.00000 75 -10.9554 2.00000 76 -10.9549 2.00000 77 -10.9038 2.00000 78 -10.9016 2.00000 79 -10.8786 2.00000 80 -10.8781 2.00000 81 -10.8747 2.00000 82 -10.8701 2.00000 83 -10.7933 2.00000 84 -10.7793 2.00000 85 -10.7593 2.00000 86 -10.7508 2.00000 87 -10.7243 2.00000 88 -10.7220 2.00000 89 -10.7096 2.00000 90 -10.7059 2.00000 91 -10.6990 2.00000 92 -10.6979 2.00000 93 -10.6830 2.00000 94 -10.6820 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.4638855E-02 (-0.3155878E+00) number of electron 559.9999994 magnetization augmentation part 35.0736071 magnetization free energy = -0.677474663726E+03 energy without entropy= -0.677474663726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) :-0.6165293E-02 (-0.7251155E-02) number of electron 559.9999994 magnetization augmentation part 35.0683040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9033 0.9033 free energy = -0.677480829018E+03 energy without entropy= -0.677480829018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.2578931E-03 (-0.1469290E-03) number of electron 559.9999994 magnetization augmentation part 35.0667650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 1.0320 1.9047 free energy = -0.677480571125E+03 energy without entropy= -0.677480571125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.1465651E-04 (-0.1239349E-03) number of electron 559.9999994 magnetization augmentation part 35.0671595 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 2.2356 0.9037 0.9037 free energy = -0.677480585782E+03 energy without entropy= -0.677480585782E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.7794006E-07 (-0.1694103E-04) number of electron 559.9999994 magnetization augmentation part 35.0673411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3688 2.5260 1.0825 1.0825 0.7844 free energy = -0.677480585860E+03 energy without entropy= -0.677480585860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1232518E-05 (-0.8452800E-05) number of electron 559.9999994 magnetization augmentation part 35.0673411 magnetization free energy = -0.677480584627E+03 energy without entropy= -0.677480584627E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7177 2 -34.7177 3 -34.6085 4 -34.6085 5 -34.4418 6 -34.4418 7 -34.4418 8 -34.4418 9 -38.0880 10 -38.5998 11 -38.3139 12 -38.3139 13 -38.4490 14 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---------------------------------------- Number of pair interactions contributing to vdW energy: 3145216 Edisp (eV): -13.36126 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1218.13235 1218.13235 1218.13235 Ewald -5821.47583 -8503.56393 -7603.92565 -0.00000 0.00000 429.91302 Hartree 5466.87926 3703.16501 4204.14764 -0.00004 0.00000 238.54067 E(xc) -2512.52953 -2516.69691 -2514.92261 0.00023 0.00002 1.56326 Local -7991.73724 -3757.25289 -4989.22611 0.00198 0.00004 -617.28976 n-local -694.16629 -701.68461 -695.49122 0.01337 -0.00716 -1.25453 augment 156.05332 168.94450 157.03682 -0.00034 0.00015 -2.91483 Kinetic 10191.94265 10403.58833 10237.82025 0.04854 -0.00330 -48.89453 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.45088 -14.54955 -13.83930 -0.00000 0.00000 0.29710 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0.009171 0.014317 -0.015401 18.07994 1.66823 2.73528 -0.009171 0.014317 0.015401 8.35290 6.21476 2.68862 -0.009171 -0.014317 0.015401 10.34592 6.21476 6.64443 0.009171 -0.014317 -0.015401 3.64839 1.91976 3.09068 -0.033703 0.051686 -0.024058 15.05042 1.91976 6.24237 0.033703 0.051686 0.024058 24.77747 5.96323 6.28904 0.033703 -0.051686 0.024058 13.37544 5.96323 3.13735 -0.033703 -0.051686 -0.024058 22.13721 3.09631 2.83140 0.017132 0.018701 -0.025736 16.01570 3.09631 6.59498 -0.017132 0.018701 0.025736 6.28866 4.78668 6.54831 -0.017132 -0.018701 0.025736 12.41016 4.78668 2.78473 0.017132 -0.018701 -0.025736 13.05631 0.00000 7.68948 -0.015993 0.000000 -0.019481 5.64251 0.00000 1.64357 0.015993 0.000000 0.019481 12.08390 0.00000 8.96114 -0.007895 0.000000 -0.081136 6.61492 0.00000 0.37191 0.007895 0.000000 0.081136 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8418477272 eV energy without entropy= -690.8418477272 energy(sigma->0) = -690.84184773 d Force = 0.6278802E-02[ 0.405E-02, 0.851E-02] d Energy = 0.6221790E-02 0.570E-04 d Force =-0.3361438E+01[-0.335E+01,-0.337E+01] d Ewald =-0.4086581E+01 0.725E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006222 1 .order -0.006214 -0.008459 -0.003969 (g-gl).g = 0.189E-01 g.g = 0.195E-01 gl.gl = 0.192E-01 g(Force) = 0.194E-01 g(Stress)= 0.853E-04 ortho =-0.136E-04 gamma = 0.98686 trial = 0.43388 opt step = 0.81738 (harmonic = 0.81738) maximal distance =0.01972559 next E = -690.843594 (d E = -0.00797) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1002517E-02 (-0.2464217E+00) number of electron 559.9999993 magnetization augmentation part 35.0702624 magnetization free energy = -0.677481588376E+03 energy without entropy= -0.677481588376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.4830174E-02 (-0.5664819E-02) number of electron 559.9999993 magnetization augmentation part 35.0656024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9044 0.9044 free energy = -0.677486418550E+03 energy without entropy= -0.677486418550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1938936E-03 (-0.1150121E-03) number of electron 559.9999993 magnetization augmentation part 35.0642894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 1.0295 1.9105 free energy = -0.677486224657E+03 energy without entropy= -0.677486224657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.1254205E-04 (-0.9616322E-04) number of electron 559.9999993 magnetization augmentation part 35.0646652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3463 2.2402 0.8993 0.8993 free energy = -0.677486237199E+03 energy without entropy= -0.677486237199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) : 0.8731149E-10 (-0.1325074E-04) number of electron 559.9999993 magnetization augmentation part 35.0648300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 2.5246 1.0828 1.0828 0.7830 free energy = -0.677486237199E+03 energy without entropy= -0.677486237199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1463675E-05 (-0.6795054E-05) number of electron 559.9999993 magnetization augmentation part 35.0648300 magnetization free energy = -0.677486235735E+03 energy without entropy= -0.677486235735E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7153 2 -34.7153 3 -34.6041 4 -34.6041 5 -34.4407 6 -34.4407 7 -34.4407 8 -34.4407 9 -38.0779 10 -38.5945 11 -38.3137 12 -38.3137 13 -38.4545 14 -38.4545 15 -38.4545 16 -38.4545 17 -94.5991 18 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0.000492 -0.013146 15.32318 2.67244 9.21652 0.110341 0.000492 0.013146 25.05098 5.21015 9.26490 0.110341 -0.000492 0.013146 13.10652 5.21015 0.16915 -0.110341 -0.000492 -0.013146 0.65197 0.00000 1.97374 0.033645 -0.000000 0.065280 18.04992 0.00000 7.36354 -0.033645 -0.000000 -0.065280 9.86691 0.00000 6.62653 -0.022505 -0.000000 -0.078113 8.83499 0.00000 2.71075 0.022505 -0.000000 0.078113 3.54348 2.76354 6.06879 -0.073878 -0.007452 -0.061197 15.15841 2.76354 3.26849 0.073878 -0.007452 0.061197 24.88622 5.11905 3.31687 0.073878 0.007452 0.061197 13.27128 5.11905 6.11717 -0.073878 0.007452 -0.061197 20.00918 5.65034 1.40827 -0.013724 -0.017939 -0.020637 18.14831 5.65034 8.02577 0.013724 -0.017939 0.020637 8.42051 2.23225 7.97739 0.013724 0.017939 0.020637 10.28138 2.23225 1.35989 -0.013724 0.017939 -0.020637 19.57728 2.27562 6.11033 -0.003290 0.030654 -0.022596 18.58022 2.27562 3.32371 0.003290 0.030654 0.022596 8.85242 5.60697 3.27533 0.003290 -0.030654 0.022596 9.84947 5.60697 6.06195 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1.95995 5.79774 0.001817 -0.000609 -0.014810 15.67024 1.95995 3.53954 -0.001817 -0.000609 0.014810 25.39805 5.92264 3.58792 -0.001817 0.000609 0.014810 12.75945 5.92264 5.84612 0.001817 0.000609 -0.014810 20.35573 5.28728 0.55809 0.028491 -0.011846 0.024059 17.80176 5.28728 8.87596 -0.028491 -0.011846 -0.024059 8.07396 2.59531 8.82758 -0.028491 0.011846 -0.024059 10.62793 2.59531 0.50970 0.028491 0.011846 0.024059 20.83462 6.01697 1.81119 0.034465 -0.006424 0.064482 17.32288 6.01697 7.62285 -0.034465 -0.006424 -0.064482 7.59508 1.86562 7.57447 -0.034465 0.006424 -0.064482 11.10681 1.86562 1.76281 0.034465 0.006424 0.064482 20.10772 2.41439 5.29880 -0.015274 0.022242 0.032356 18.04977 2.41439 4.13525 0.015274 0.022242 -0.032356 8.32197 5.46820 4.08687 0.015274 -0.022242 -0.032356 10.37992 5.46820 5.25041 -0.015274 -0.022242 0.032356 20.08069 1.66927 6.69141 0.018100 0.006149 -0.013389 18.07681 1.66927 2.74263 -0.018100 0.006149 0.013389 8.34901 6.21332 2.69425 -0.018100 -0.006149 0.013389 10.35288 6.21332 6.64303 0.018100 -0.006149 -0.013389 3.64779 1.91917 3.09338 -0.041018 0.073963 -0.027906 15.05410 1.91917 6.24390 0.041018 0.073963 0.027906 24.78190 5.96342 6.29229 0.041018 -0.073963 0.027906 13.37560 5.96342 3.14176 -0.041018 -0.073963 -0.027906 22.13965 3.09889 2.83545 0.047902 0.002071 -0.012135 16.01785 3.09889 6.59860 -0.047902 0.002071 0.012135 6.29005 4.78370 6.55022 -0.047902 -0.002071 0.012135 12.41184 4.78370 2.78707 0.047902 -0.002071 -0.012135 13.05717 0.00000 7.68924 0.008361 -0.000000 -0.029466 5.64472 0.00000 1.64804 -0.008361 -0.000000 0.029466 12.08512 0.00000 8.95875 -0.009877 -0.000000 -0.038226 6.61677 0.00000 0.37853 0.009877 -0.000000 0.038226 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8435983529 eV energy without entropy= -690.8435983529 energy(sigma->0) = -690.84359835 d Force = 0.1844082E-02[ 0.108E-03, 0.358E-02] d Energy = 0.1750626E-02 0.935E-04 d Force =-0.2957296E+01[-0.295E+01,-0.296E+01] d Ewald =-0.3596539E+01 0.639E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.9068944E-03 (-0.3490806E+00) number of electron 559.9999994 magnetization augmentation part 35.0708394 magnetization free energy = -0.677487144093E+03 energy without entropy= -0.677487144093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.7564312E-02 (-0.8469938E-02) number of electron 559.9999994 magnetization augmentation part 35.0694301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9443 0.9443 free energy = -0.677494708405E+03 energy without entropy= -0.677494708405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.3237787E-03 (-0.1546791E-03) number of electron 559.9999994 magnetization augmentation part 35.0690117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5096 1.0302 1.9889 free energy = -0.677494384626E+03 energy without entropy= -0.677494384626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.2261913E-04 (-0.1410785E-03) number of electron 559.9999994 magnetization augmentation part 35.0699398 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3329 2.2156 0.9879 0.7952 free energy = -0.677494407245E+03 energy without entropy= -0.677494407245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) : 0.3828609E-06 (-0.1971614E-04) number of electron 559.9999994 magnetization augmentation part 35.0693760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3581 2.4504 1.1006 1.1006 0.7810 free energy = -0.677494406862E+03 energy without entropy= -0.677494406862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) : 0.2067747E-05 (-0.9393130E-05) number of electron 559.9999994 magnetization augmentation part 35.0693760 magnetization free energy = -0.677494404795E+03 energy without entropy= -0.677494404795E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7199 2 -34.7199 3 -34.6010 4 -34.6010 5 -34.4431 6 -34.4431 7 -34.4431 8 -34.4431 9 -38.0812 10 -38.5915 11 -38.3165 12 -38.3165 13 -38.4480 14 -38.4480 15 -38.4480 16 -38.4480 17 -94.6029 18 -94.6029 19 -94.6029 20 -94.6029 21 -94.5145 22 -94.5145 23 -94.5145 24 -94.5145 25 -93.5723 26 -93.5723 27 -93.0183 28 -93.0183 29 -92.8817 30 -92.8817 31 -92.8817 32 -92.8817 33 -74.2350 34 -74.2350 35 -74.2350 36 -74.2350 37 -74.2626 38 -74.2626 39 -74.2626 40 -74.2626 41 -74.1295 42 -74.1295 43 -74.1295 44 -74.1295 45 -74.1604 46 -74.1604 47 -74.1604 48 -74.1604 49 -74.2339 50 -74.2339 51 -74.2339 52 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XC(G=0): -8.9158 alpha+bet : -8.3102 Fermi energy: 0.1885821045 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4631 2.00000 2 -27.4631 2.00000 3 -27.3555 2.00000 4 -27.3554 2.00000 5 -27.1914 2.00000 6 -27.1912 2.00000 7 -27.1850 2.00000 8 -27.1847 2.00000 9 -23.1611 2.00000 10 -23.1497 2.00000 11 -23.0926 2.00000 12 -23.0893 2.00000 13 -22.9936 2.00000 14 -22.9872 2.00000 15 -22.9247 2.00000 16 -22.9195 2.00000 17 -19.7070 2.00000 18 -19.6767 2.00000 19 -19.5813 2.00000 20 -19.5353 2.00000 21 -19.4415 2.00000 22 -19.4151 2.00000 23 -19.4138 2.00000 24 -19.4014 2.00000 25 -19.3823 2.00000 26 -19.3780 2.00000 27 -19.3470 2.00000 28 -19.3370 2.00000 29 -19.3111 2.00000 30 -19.3107 2.00000 31 -19.2186 2.00000 32 -19.2163 2.00000 33 -19.1745 2.00000 34 -19.1716 2.00000 35 -19.1646 2.00000 36 -19.1420 2.00000 37 -18.9859 2.00000 38 -18.9283 2.00000 39 -18.9271 2.00000 40 -18.9021 2.00000 41 -18.9018 2.00000 42 -18.8941 2.00000 43 -18.8813 2.00000 44 -18.8573 2.00000 45 -18.8229 2.00000 46 -18.8009 2.00000 47 -18.8003 2.00000 48 -18.7947 2.00000 49 -18.7617 2.00000 50 -18.7584 2.00000 51 -18.7399 2.00000 52 -18.7299 2.00000 53 -18.7135 2.00000 54 -18.7046 2.00000 55 -18.6988 2.00000 56 -18.6891 2.00000 57 -18.6718 2.00000 58 -18.6654 2.00000 59 -18.6421 2.00000 60 -18.6279 2.00000 61 -18.6199 2.00000 62 -18.5989 2.00000 63 -13.2975 2.00000 64 -13.2957 2.00000 65 -12.7398 2.00000 66 -12.7393 2.00000 67 -12.6360 2.00000 68 -12.6328 2.00000 69 -12.5636 2.00000 70 -12.5598 2.00000 71 -11.0048 2.00000 72 -11.0041 2.00000 73 -10.9960 2.00000 74 -10.9916 2.00000 75 -10.9554 2.00000 76 -10.9548 2.00000 77 -10.8943 2.00000 78 -10.8917 2.00000 79 -10.8692 2.00000 80 -10.8689 2.00000 81 -10.8663 2.00000 82 -10.8612 2.00000 83 -10.7927 2.00000 84 -10.7782 2.00000 85 -10.7600 2.00000 86 -10.7516 2.00000 87 -10.7246 2.00000 88 -10.7225 2.00000 89 -10.7111 2.00000 90 -10.7071 2.00000 91 -10.7001 2.00000 92 -10.6987 2.00000 93 -10.6835 2.00000 94 -10.6826 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2.00000 195 -2.6625 2.00000 196 -2.6324 2.00000 197 -2.6180 2.00000 198 -2.6127 2.00000 199 -2.5622 2.00000 200 -2.5600 2.00000 201 -2.4870 2.00000 202 -2.4093 2.00000 203 -2.3943 2.00000 204 -2.3322 2.00000 205 -2.3277 2.00000 206 -2.3110 2.00000 207 -2.2918 2.00000 208 -2.2372 2.00000 209 -2.1894 2.00000 210 -2.1711 2.00000 211 -2.0844 2.00000 212 -2.0105 2.00000 213 -2.0030 2.00000 214 -1.9471 2.00000 215 -1.9202 2.00000 216 -1.8837 2.00000 217 -1.8543 2.00000 218 -1.7643 2.00000 219 -1.7610 2.00000 220 -1.7303 2.00000 221 -1.7071 2.00000 222 -1.6826 2.00000 223 -1.5040 2.00000 224 -1.4909 2.00000 225 -1.4873 2.00000 226 -1.4459 2.00000 227 -1.4182 2.00000 228 -1.3643 2.00000 229 -1.3548 2.00000 230 -1.3529 2.00000 231 -1.3300 2.00000 232 -1.2608 2.00000 233 -1.2555 2.00000 234 -1.2104 2.00000 235 -1.1080 2.00000 236 -1.0862 2.00000 237 -1.0519 2.00000 238 -1.0455 2.00000 239 -0.9867 2.00000 240 -0.9457 2.00000 241 -0.8863 2.00000 242 -0.8806 2.00000 243 -0.8731 2.00000 244 -0.8630 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0.810E+01 -.216E-03 0.105E-06 0.433E-03 ----------------------------------------------------------------------------------------------- -.267E-10 -.809E-10 0.306E-09 0.195E-13 0.357E-13 -.128E-12 -.361E-14 -.340E-13 0.178E-14 0.127E-10 0.192E-10 -.179E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26864 0.00000 4.07155 0.015213 -0.000000 -0.033970 5.43486 0.00000 5.27003 -0.015213 0.000000 0.033970 3.03915 0.00000 8.53550 -0.012022 0.000000 -0.000117 15.66436 0.00000 0.80608 0.012022 -0.000000 0.000117 22.62662 4.97095 7.91732 -0.006346 -0.004635 0.004296 15.53236 4.97095 1.52471 0.006346 -0.004635 -0.004296 5.80462 2.91099 1.47448 0.006346 0.004635 -0.004296 12.89889 2.91099 7.86710 -0.006346 0.004635 0.004296 9.35175 0.00000 4.67079 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.48789 3.94097 4.64568 0.000000 0.000000 0.000000 14.21562 3.94097 4.69590 -0.000000 0.000000 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0.006289 20.84602 6.01129 1.80660 0.002140 -0.021264 0.051206 17.31296 6.01129 7.63543 -0.002140 -0.021264 -0.051206 7.58522 1.87065 7.58521 -0.002140 0.021264 -0.051206 11.11829 1.87065 1.75637 0.002140 0.021264 0.051206 20.10677 2.42063 5.30083 0.013315 0.025576 -0.002228 18.05221 2.42063 4.14120 -0.013315 0.025576 0.002228 8.32448 5.46131 4.09098 -0.013315 -0.025576 0.002228 10.37903 5.46131 5.25061 0.013315 -0.025576 -0.002228 20.08785 1.67054 6.69106 0.012423 0.013242 -0.026622 18.07113 1.67054 2.75097 -0.012423 0.013242 0.026622 8.34339 6.21140 2.70075 -0.012423 -0.013242 0.026622 10.36012 6.21140 6.64084 0.012423 -0.013242 -0.026622 3.64594 1.91987 3.09578 -0.038225 0.026113 -0.034613 15.05757 1.91987 6.24581 0.038225 0.026113 0.034613 24.78530 5.96207 6.29603 0.038225 -0.026113 0.034613 13.37367 5.96207 3.14600 -0.038225 -0.026113 -0.034613 22.14121 3.10180 2.83948 0.047463 -0.007258 -0.012648 16.01777 3.10180 6.60255 -0.047463 -0.007258 0.012648 6.29004 4.78014 6.55233 -0.047463 0.007258 0.012648 12.41347 4.78014 2.78926 0.047463 0.007258 -0.012648 13.05699 0.00000 7.68799 0.032689 0.000000 -0.032890 5.64652 0.00000 1.65359 -0.032689 0.000000 0.032890 12.08505 0.00000 8.95484 -0.008091 0.000000 0.087010 6.61845 0.00000 0.38674 0.008091 0.000000 -0.087010 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8491829361 eV energy without entropy= -690.8491829361 energy(sigma->0) = -690.84918294 d Force = 0.5660013E-02[ 0.276E-02, 0.856E-02] d Energy = 0.5584583E-02 0.754E-04 d Force =-0.6745543E+01[-0.676E+01,-0.673E+01] d Ewald =-0.6459084E+01-0.286E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005585 1 .order -0.005602 -0.008535 -0.002669 (g-gl).g = 0.214E-01 g.g = 0.213E-01 gl.gl = 0.195E-01 g(Force) = 0.211E-01 g(Stress)= 0.190E-03 ortho = 0.409E-04 gamma = 1.09664 trial = 0.39929 opt step = 0.58098 (harmonic = 0.58098) maximal distance =0.01634164 next E = -690.849807 (d E = -0.00621) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.2544378E-03 (-0.7222411E-01) number of electron 559.9999995 magnetization augmentation part 35.0717244 magnetization free energy = -0.677494661300E+03 energy without entropy= -0.677494661300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.1586085E-02 (-0.1764432E-02) number of electron 559.9999995 magnetization augmentation part 35.0710550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9514 0.9514 free energy = -0.677496247385E+03 energy without entropy= -0.677496247385E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.6483850E-04 (-0.3190772E-04) number of electron 559.9999995 magnetization augmentation part 35.0709484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5122 1.0284 1.9960 free energy = -0.677496182546E+03 energy without entropy= -0.677496182546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.6190159E-05 (-0.2877972E-04) number of electron 559.9999995 magnetization augmentation part 35.0713997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3376 2.2220 0.9805 0.8103 free energy = -0.677496188736E+03 energy without entropy= -0.677496188736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.3245004E-06 (-0.4127758E-05) number of electron 559.9999995 magnetization augmentation part 35.0713997 magnetization free energy = -0.677496188412E+03 energy without entropy= -0.677496188412E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7224 2 -34.7224 3 -34.5995 4 -34.5995 5 -34.4444 6 -34.4444 7 -34.4444 8 -34.4444 9 -38.0833 10 -38.5895 11 -38.3180 12 -38.3180 13 -38.4446 14 -38.4446 15 -38.4446 16 -38.4446 17 -94.6047 18 -94.6047 19 -94.6047 20 -94.6047 21 -94.5131 22 -94.5131 23 -94.5131 24 -94.5131 25 -93.5709 26 -93.5709 27 -93.0171 28 -93.0171 29 -92.8859 30 -92.8859 31 -92.8859 32 -92.8859 33 -74.2341 34 -74.2341 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5.96145 6.29774 0.037143 -0.004193 0.037661 13.37280 5.96145 3.14793 -0.037143 -0.004193 -0.037661 22.14192 3.10312 2.84131 0.047088 -0.011564 -0.012870 16.01774 3.10312 6.60435 -0.047088 -0.011564 0.012870 6.29003 4.77852 6.55329 -0.047088 0.011564 0.012870 12.41421 4.77852 2.79025 0.047088 0.011564 -0.012870 13.05690 0.00000 7.68742 0.043838 0.000000 -0.034439 5.64734 0.00000 1.65612 -0.043838 0.000000 0.034439 12.08503 0.00000 8.95306 -0.007399 0.000000 0.144880 6.61922 0.00000 0.39048 0.007399 0.000000 -0.144880 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8497659233 eV energy without entropy= -690.8497659233 energy(sigma->0) = -690.84976592 d Force = 0.6335970E-03[ 0.131E-04, 0.125E-02] d Energy = 0.5829872E-03 0.506E-04 d Force =-0.3078501E+01[-0.308E+01,-0.308E+01] d Ewald =-0.2948000E+01-0.131E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1627727E-02 (-0.3832895E+00) number of electron 559.9999996 magnetization augmentation part 35.0748408 magnetization free energy = -0.677497816464E+03 energy without entropy= -0.677497816464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.8265336E-02 (-0.9406982E-02) number of electron 559.9999996 magnetization augmentation part 35.0697262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8740 0.8740 free energy = -0.677506081800E+03 energy without entropy= -0.677506081800E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.3992605E-03 (-0.1673701E-03) number of electron 559.9999996 magnetization augmentation part 35.0696505 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5145 1.0294 1.9997 free energy = -0.677505682540E+03 energy without entropy= -0.677505682540E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) : 0.6017777E-05 (-0.1909469E-03) number of electron 559.9999996 magnetization augmentation part 35.0708494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 2.2166 0.9962 0.7543 free energy = -0.677505676522E+03 energy without entropy= -0.677505676522E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) : 0.2454275E-05 (-0.2772894E-04) number of electron 559.9999996 magnetization augmentation part 35.0705597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 2.5511 1.0842 1.0842 0.7654 free energy = -0.677505674068E+03 energy without entropy= -0.677505674068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.6243907E-05 (-0.1347963E-04) number of electron 559.9999996 magnetization augmentation part 35.0704068 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2821 2.5233 1.0663 1.0663 0.8773 0.8773 free energy = -0.677505667824E+03 energy without entropy= -0.677505667824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7008 total energy-change (2. order) : 0.2631634E-05 (-0.1232797E-05) number of electron 559.9999996 magnetization augmentation part 35.0704068 magnetization free energy = -0.677505665192E+03 energy without entropy= -0.677505665192E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7228 2 -34.7228 3 -34.5904 4 -34.5904 5 -34.4404 6 -34.4404 7 -34.4404 8 -34.4404 9 -38.0771 10 -38.5971 11 -38.3119 12 -38.3119 13 -38.4520 14 -38.4520 15 -38.4520 16 -38.4520 17 -94.6088 18 -94.6087 19 -94.6088 20 -94.6087 21 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25.05870 5.20441 9.28021 -0.017584 0.036552 0.015631 13.10507 5.20441 0.17225 0.017584 0.036552 -0.015631 0.64772 0.00000 1.97417 -0.023936 0.000000 -0.065328 18.05936 0.00000 7.37278 0.023936 0.000000 0.065328 9.86166 0.00000 6.62778 -0.014446 0.000000 0.025343 8.84542 0.00000 2.71917 0.014446 0.000000 -0.025343 3.54165 2.76361 6.06839 -0.008747 -0.009446 -0.007831 15.16543 2.76361 3.27856 0.008747 -0.009446 0.007831 24.89377 5.11814 3.33131 0.008747 0.009446 0.007831 13.26999 5.11814 6.12114 -0.008747 0.009446 -0.007831 20.02570 5.64359 1.41182 0.025060 0.002829 0.019613 18.13807 5.64359 8.04064 -0.025060 0.002829 -0.019613 8.40973 2.23815 7.98788 -0.025060 -0.002829 -0.019613 10.29735 2.23815 1.35907 0.025060 -0.002829 0.019613 19.58644 2.28074 6.11834 -0.016055 0.016081 -0.001613 18.57733 2.28074 3.33412 0.016055 0.016081 0.001613 8.84898 5.60100 3.28137 0.016055 -0.016081 0.001613 9.85810 5.60100 6.06559 -0.016055 -0.016081 -0.001613 3.54930 2.90293 3.18032 0.015903 0.041195 0.012765 15.15778 2.90293 6.16663 -0.015903 0.041195 -0.012765 24.88612 4.97882 6.21938 -0.015903 -0.041195 -0.012765 13.27764 4.97882 3.23307 0.015903 -0.041195 0.012765 12.10831 0.00000 7.96973 -0.024294 0.000000 0.003466 6.59877 0.00000 1.37722 0.024294 0.000000 -0.003466 1.60017 0.00000 2.21123 0.042270 0.000000 0.011245 17.10691 0.00000 7.13573 -0.042270 0.000000 -0.011245 0.15247 0.00000 2.80954 0.010213 0.000000 0.035135 18.55460 0.00000 6.53741 -0.010213 0.000000 -0.035135 10.74486 0.00000 7.08297 -0.042678 0.000000 -0.009565 7.96221 0.00000 2.26399 0.042678 0.000000 0.009565 9.19858 0.00000 7.33582 -0.018412 0.000000 -0.027675 9.50850 0.00000 2.01114 0.018412 0.000000 0.027675 4.21088 2.42638 6.74520 -0.057374 0.014069 -0.026005 14.49620 2.42638 2.60175 0.057374 0.014069 0.026005 24.22454 5.45537 2.65450 0.057374 -0.014069 0.026005 13.93923 5.45537 6.79795 -0.057374 -0.014069 -0.026005 3.03220 1.95934 5.79740 -0.016835 -0.019702 -0.025645 15.67488 1.95934 3.54956 0.016835 -0.019702 0.025645 25.40322 5.92240 3.60231 0.016835 0.019702 0.025645 12.76054 5.92240 5.85015 -0.016835 0.019702 -0.025645 20.35672 5.26641 0.56126 0.041016 0.003120 0.013528 17.80705 5.26641 8.89119 -0.041016 0.003120 -0.013528 8.07870 2.61534 8.83844 -0.041016 -0.003120 -0.013528 10.62837 2.61534 0.50851 0.041016 -0.003120 0.013528 20.86345 6.00314 1.80067 -0.025810 -0.031470 0.041661 17.30031 6.00314 7.65178 0.025810 -0.031470 -0.041661 7.57197 1.87860 7.59903 0.025810 0.031470 -0.041661 11.13511 1.87860 1.74792 -0.025810 0.031470 0.041661 20.10735 2.43030 5.30284 0.006239 0.023316 0.012738 18.05641 2.43030 4.14961 -0.006239 0.023316 -0.012738 8.32807 5.45144 4.09686 -0.006239 -0.023316 -0.012738 10.37901 5.45144 5.25009 0.006239 -0.023316 0.012738 20.09965 1.67285 6.68925 0.012394 0.010200 -0.026700 18.06412 1.67285 2.76320 -0.012394 0.010200 0.026700 8.33577 6.20889 2.71045 -0.012394 -0.010200 0.026700 10.37130 6.20889 6.63650 0.012394 -0.010200 -0.026700 3.64275 1.92113 3.09817 -0.029274 0.007274 -0.035900 15.06433 1.92113 6.24878 0.029274 0.007274 0.035900 24.79267 5.96061 6.30153 0.029274 -0.007274 0.035900 13.37109 5.96061 3.15092 -0.029274 -0.007274 -0.035900 22.14600 3.10599 2.84457 0.019132 -0.000209 -0.024946 16.01777 3.10599 6.60789 -0.019132 -0.000209 0.024946 6.28943 4.77576 6.55514 -0.019132 0.000209 0.024946 12.41765 4.77576 2.79182 0.019132 0.000209 -0.024946 13.05851 0.00000 7.68488 0.036078 0.000000 -0.034086 5.64856 0.00000 1.66207 -0.036078 0.000000 0.034086 12.08560 0.00000 8.95164 -0.001794 0.000000 0.030122 6.62147 0.00000 0.39531 0.001794 0.000000 -0.030122 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8550851206 eV energy without entropy= -690.8550851206 energy(sigma->0) = -690.85508512 d Force = 0.5298028E-02[ 0.250E-02, 0.809E-02] d Energy = 0.5319197E-02-0.212E-04 d Force =-0.8842710E+01[-0.886E+01,-0.882E+01] d Ewald =-0.9309739E+01 0.467E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005319 1 .order -0.005277 -0.008104 -0.002451 (g-gl).g = 0.189E-01 g.g = 0.188E-01 gl.gl = 0.213E-01 g(Force) = 0.185E-01 g(Stress)= 0.256E-03 ortho =-0.191E-03 gamma = 0.88840 trial = 0.43563 opt step = 0.61345 (harmonic = 0.62455) maximal distance =0.01489322 next E = -690.855588 (d E = -0.00582) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.9450331E-03 (-0.6393272E-01) number of electron 559.9999997 magnetization augmentation part 35.0718917 magnetization free energy = -0.677506612857E+03 energy without entropy= -0.677506612857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.1379391E-02 (-0.1570033E-02) number of electron 559.9999997 magnetization augmentation part 35.0698475 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8728 0.8728 free energy = -0.677507992248E+03 energy without entropy= -0.677507992248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.6698154E-04 (-0.2827462E-04) number of electron 559.9999997 magnetization augmentation part 35.0699349 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5122 1.0314 1.9929 free energy = -0.677507925267E+03 energy without entropy= -0.677507925267E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) : 0.2310022E-05 (-0.3183939E-04) number of electron 559.9999997 magnetization augmentation part 35.0704612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3268 2.2253 0.9950 0.7603 free energy = -0.677507922957E+03 energy without entropy= -0.677507922957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.5087859E-06 (-0.4689438E-05) number of electron 559.9999997 magnetization augmentation part 35.0704612 magnetization free energy = -0.677507922448E+03 energy without entropy= -0.677507922448E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7227 2 -34.7227 3 -34.5866 4 -34.5866 5 -34.4385 6 -34.4385 7 -34.4385 8 -34.4385 9 -38.0745 10 -38.6008 11 -38.3093 12 -38.3093 13 -38.4553 14 -38.4553 15 -38.4553 16 -38.4553 17 -94.6107 18 -94.6107 19 -94.6107 20 -94.6107 21 -94.5091 22 -94.5091 23 -94.5091 24 -94.5091 25 -93.5697 26 -93.5697 27 -93.0262 28 -93.0262 29 -92.8927 30 -92.8927 31 -92.8927 32 -92.8927 33 -74.2363 34 -74.2363 35 -74.2363 36 -74.2363 37 -74.2747 38 -74.2747 39 -74.2747 40 -74.2747 41 -74.1391 42 -74.1391 43 -74.1391 44 -74.1391 45 -74.1682 46 -74.1682 47 -74.1682 48 -74.1682 49 -74.2413 50 -74.2413 51 -74.2413 52 -74.2413 53 -74.1771 54 -74.1771 55 -74.1771 56 -74.1771 57 -74.2642 58 -74.2642 59 -74.2642 60 -74.2642 61 -73.8696 62 -73.8696 63 -73.8696 64 -73.8696 65 -74.7365 66 -74.7365 67 -74.0204 68 -74.0204 69 -74.5808 70 -74.5808 71 -74.5808 72 -74.5808 73 -74.4776 74 -74.4776 75 -74.4776 76 -74.4776 77 -74.9268 78 -74.9268 79 -74.9268 80 -74.9268 81 -74.6097 82 -74.6097 83 -74.6097 84 -74.6097 85 -74.6595 86 -74.6595 87 -38.2516 88 -38.2516 89 -38.6373 90 -38.6373 91 -37.3140 92 -37.3140 93 -38.0581 94 -38.0581 95 -37.6628 96 -37.6628 97 -37.6628 98 -37.6628 99 -38.1166 100 -38.1165 101 -38.1166 102 -38.1165 103 -38.0418 104 -38.0418 105 -38.0418 106 -38.0418 107 -37.8417 108 -37.8418 109 -37.8417 110 -37.8418 111 -38.4897 112 -38.4897 113 -38.4897 114 -38.4897 115 -38.4848 116 -38.4848 117 -38.4848 118 -38.4848 119 -38.1104 120 -38.1103 121 -38.1104 122 -38.1103 123 -37.9098 124 -37.9097 125 -37.9098 126 -37.9097 127 -38.2043 128 -38.2043 129 -38.2479 130 -38.2479 E-fermi : 0.1915 XC(G=0): -8.9142 alpha+bet : -8.3091 Fermi energy: 0.1914665965 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4658 2.00000 2 -27.4657 2.00000 3 -27.3422 2.00000 4 -27.3421 2.00000 5 -27.1869 2.00000 6 -27.1867 2.00000 7 -27.1805 2.00000 8 -27.1803 2.00000 9 -23.1557 2.00000 10 -23.1443 2.00000 11 -23.0866 2.00000 12 -23.0832 2.00000 13 -23.0178 2.00000 14 -23.0114 2.00000 15 -22.9488 2.00000 16 -22.9437 2.00000 17 -19.7111 2.00000 18 -19.6790 2.00000 19 -19.5875 2.00000 20 -19.5369 2.00000 21 -19.4355 2.00000 22 -19.4193 2.00000 23 -19.4182 2.00000 24 -19.3937 2.00000 25 -19.3831 2.00000 26 -19.3755 2.00000 27 -19.3607 2.00000 28 -19.3450 2.00000 29 -19.3287 2.00000 30 -19.3256 2.00000 31 -19.2035 2.00000 32 -19.2008 2.00000 33 -19.1667 2.00000 34 -19.1665 2.00000 35 -19.1469 2.00000 36 -19.1264 2.00000 37 -18.9900 2.00000 38 -18.9326 2.00000 39 -18.9247 2.00000 40 -18.9032 2.00000 41 -18.8947 2.00000 42 -18.8940 2.00000 43 -18.8807 2.00000 44 -18.8599 2.00000 45 -18.8307 2.00000 46 -18.8135 2.00000 47 -18.7997 2.00000 48 -18.7978 2.00000 49 -18.7827 2.00000 50 -18.7733 2.00000 51 -18.7633 2.00000 52 -18.7291 2.00000 53 -18.7265 2.00000 54 -18.7126 2.00000 55 -18.7009 2.00000 56 -18.7005 2.00000 57 -18.6807 2.00000 58 -18.6689 2.00000 59 -18.6359 2.00000 60 -18.6200 2.00000 61 -18.6196 2.00000 62 -18.5920 2.00000 63 -13.2944 2.00000 64 -13.2926 2.00000 65 -12.7531 2.00000 66 -12.7527 2.00000 67 -12.6446 2.00000 68 -12.6414 2.00000 69 -12.5772 2.00000 70 -12.5734 2.00000 71 -11.0069 2.00000 72 -11.0062 2.00000 73 -10.9979 2.00000 74 -10.9936 2.00000 75 -10.9577 2.00000 76 -10.9571 2.00000 77 -10.8826 2.00000 78 -10.8797 2.00000 79 -10.8567 2.00000 80 -10.8564 2.00000 81 -10.8562 2.00000 82 -10.8509 2.00000 83 -10.7869 2.00000 84 -10.7722 2.00000 85 -10.7550 2.00000 86 -10.7468 2.00000 87 -10.7197 2.00000 88 -10.7177 2.00000 89 -10.7077 2.00000 90 -10.7034 2.00000 91 -10.6963 2.00000 92 -10.6948 2.00000 93 -10.6787 2.00000 94 -10.6777 2.00000 95 -9.1375 2.00000 96 -8.9732 2.00000 97 -8.9435 2.00000 98 -8.8447 2.00000 99 -8.7676 2.00000 100 -8.5897 2.00000 101 -8.5588 2.00000 102 -8.3973 2.00000 103 -7.8713 2.00000 104 -7.7426 2.00000 105 -7.5522 2.00000 106 -7.4264 2.00000 107 -7.3684 2.00000 108 -7.3382 2.00000 109 -7.3218 2.00000 110 -7.3127 2.00000 111 -7.3041 2.00000 112 -7.2427 2.00000 113 -7.1743 2.00000 114 -7.1726 2.00000 115 -7.1191 2.00000 116 -7.1159 2.00000 117 -7.0704 2.00000 118 -7.0547 2.00000 119 -6.9886 2.00000 120 -6.9677 2.00000 121 -6.9659 2.00000 122 -6.9520 2.00000 123 -6.8466 2.00000 124 -6.8158 2.00000 125 -6.7696 2.00000 126 -6.5302 2.00000 127 -6.5260 2.00000 128 -6.5012 2.00000 129 -6.4379 2.00000 130 -6.4300 2.00000 131 -6.3925 2.00000 132 -6.3705 2.00000 133 -6.3201 2.00000 134 -6.3067 2.00000 135 -6.2370 2.00000 136 -6.1192 2.00000 137 -6.1138 2.00000 138 -6.0085 2.00000 139 -5.9906 2.00000 140 -5.9877 2.00000 141 -5.9760 2.00000 142 -5.8770 2.00000 143 -5.8127 2.00000 144 -5.8086 2.00000 145 -5.7749 2.00000 146 -5.7728 2.00000 147 -5.5631 2.00000 148 -5.5251 2.00000 149 -4.9788 2.00000 150 -4.9775 2.00000 151 -4.6413 2.00000 152 -4.6024 2.00000 153 -4.5886 2.00000 154 -4.5482 2.00000 155 -4.5346 2.00000 156 -4.5078 2.00000 157 -4.4476 2.00000 158 -4.4027 2.00000 159 -4.3656 2.00000 160 -4.2663 2.00000 161 -4.2627 2.00000 162 -4.2590 2.00000 163 -4.2236 2.00000 164 -4.1719 2.00000 165 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-1.9172 2.00000 216 -1.8818 2.00000 217 -1.8462 2.00000 218 -1.7638 2.00000 219 -1.7517 2.00000 220 -1.7292 2.00000 221 -1.7018 2.00000 222 -1.6817 2.00000 223 -1.5034 2.00000 224 -1.4914 2.00000 225 -1.4862 2.00000 226 -1.4389 2.00000 227 -1.4118 2.00000 228 -1.3655 2.00000 229 -1.3549 2.00000 230 -1.3537 2.00000 231 -1.3351 2.00000 232 -1.2620 2.00000 233 -1.2613 2.00000 234 -1.2106 2.00000 235 -1.1143 2.00000 236 -1.0976 2.00000 237 -1.0601 2.00000 238 -1.0542 2.00000 239 -0.9917 2.00000 240 -0.9502 2.00000 241 -0.8927 2.00000 242 -0.8872 2.00000 243 -0.8776 2.00000 244 -0.8707 2.00000 245 -0.8597 2.00000 246 -0.8162 2.00000 247 -0.7935 2.00000 248 -0.7594 2.00000 249 -0.7535 2.00000 250 -0.7431 2.00000 251 -0.7417 2.00000 252 -0.7351 2.00000 253 -0.7129 2.00000 254 -0.7023 2.00000 255 -0.6830 2.00000 256 -0.6597 2.00000 257 -0.6394 2.00000 258 -0.6281 2.00000 259 -0.6218 2.00000 260 -0.6096 2.00000 261 -0.6038 2.00000 262 -0.5909 2.00000 263 -0.5872 2.00000 264 -0.5806 2.00000 265 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.45864 -14.46066 -13.82279 -0.00000 0.00000 0.27904 ------------------------------------------------------------------------------------- Total 0.17806 0.64771 0.19788 0.00000 0.00000 -0.25551 in kB 0.20120 0.73190 0.22360 0.00000 0.00000 -0.28872 external pressure = 0.39 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1417.88 direct lattice vectors reciprocal lattice vectors 19.457210584 0.000000000 0.106881818 0.051371958 -0.063437393 0.004163449 9.728605292 7.881786711 0.053440909 0.000000000 0.126874786 0.000000000 -0.748975944 0.000000000 9.241463237 -0.000594141 0.000000000 0.108159820 length of vectors 19.457504142 12.520829789 9.271764003 0.081735642 0.126874786 0.108161452 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.39728 -0.000553 -0.000000 0.015208 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8556295095 eV energy without entropy= -690.8556295095 energy(sigma->0) = -690.85562951 d Force = 0.5536181E-03[ 0.861E-04, 0.102E-02] d Energy = 0.5443890E-03 0.923E-05 d Force =-0.3619640E+01[-0.362E+01,-0.362E+01] d Ewald =-0.3810446E+01 0.191E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.4838735E-02 (-0.2929861E+00) number of electron 559.9999999 magnetization augmentation part 35.0768022 magnetization free energy = -0.677512761692E+03 energy without entropy= -0.677512761692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.6149091E-02 (-0.7163146E-02) number of electron 559.9999999 magnetization augmentation part 35.0681393 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8815 0.8815 free energy = -0.677518910783E+03 energy without entropy= -0.677518910783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.2530290E-03 (-0.1345691E-03) number of electron 559.9999999 magnetization augmentation part 35.0662613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4648 1.0382 1.8914 free energy = -0.677518657754E+03 energy without entropy= -0.677518657754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) : 0.1955195E-04 (-0.1155847E-03) number of electron 559.9999999 magnetization augmentation part 35.0671794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3064 2.1656 1.0041 0.7495 free energy = -0.677518638202E+03 energy without entropy= -0.677518638202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8896 total energy-change (2. order) :-0.4396868E-05 (-0.1640982E-04) number of electron 559.9999999 magnetization augmentation part 35.0673607 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3218 2.4153 1.0444 1.0444 0.7832 free energy = -0.677518642599E+03 energy without entropy= -0.677518642599E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) : 0.4515459E-05 (-0.7363867E-05) number of electron 559.9999999 magnetization augmentation part 35.0673607 magnetization free energy = -0.677518638083E+03 energy without entropy= -0.677518638083E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7266 2 -34.7266 3 -34.5819 4 -34.5819 5 -34.4421 6 -34.4421 7 -34.4421 8 -34.4421 9 -38.0697 10 -38.5962 11 -38.3143 12 -38.3143 13 -38.4570 14 -38.4570 15 -38.4570 16 -38.4570 17 -94.6085 18 -94.6085 19 -94.6085 20 -94.6085 21 -94.5142 22 -94.5142 23 -94.5142 24 -94.5142 25 -93.5794 26 -93.5794 27 -93.0346 28 -93.0346 29 -92.8934 30 -92.8934 31 -92.8934 32 -92.8934 33 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6.25170 0.014418 0.036014 0.025805 24.80087 5.96007 6.30609 0.014418 -0.036014 0.025805 13.36870 5.96007 3.15329 -0.014418 -0.036014 -0.025805 22.15172 3.10995 2.84697 -0.000713 0.016991 -0.029798 16.01785 3.10995 6.61241 0.000713 0.016991 0.029798 6.28842 4.77282 6.55803 0.000713 -0.016991 0.029798 12.42229 4.77282 2.79258 -0.000713 -0.016991 -0.029798 13.06131 0.00000 7.68069 -0.045510 -0.000000 -0.004493 5.64940 0.00000 1.66992 0.045510 -0.000000 0.004493 12.08630 0.00000 8.94933 0.007171 -0.000000 -0.043651 6.62441 0.00000 0.40128 -0.007171 -0.000000 0.043651 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8607932980 eV energy without entropy= -690.8607932980 energy(sigma->0) = -690.86079330 d Force = 0.5103356E-02[ 0.310E-02, 0.711E-02] d Energy = 0.5163788E-02-0.604E-04 d Force =-0.6357322E+01[-0.637E+01,-0.634E+01] d Ewald =-0.8181987E+01 0.182E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005164 1 .order -0.005140 -0.007161 -0.003119 (g-gl).g = 0.141E-01 g.g = 0.149E-01 gl.gl = 0.188E-01 g(Force) = 0.147E-01 g(Stress)= 0.230E-03 ortho = 0.334E-03 gamma = 0.75280 trial = 0.47119 opt step = 0.83465 (harmonic = 0.83465) maximal distance =0.01393911 next E = -690.861972 (d E = -0.00634) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1975232E-02 (-0.1743737E+00) number of electron 560.0000001 magnetization augmentation part 35.0722527 magnetization free energy = -0.677520617830E+03 energy without entropy= -0.677520617830E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.3674781E-02 (-0.4266905E-02) number of electron 560.0000001 magnetization augmentation part 35.0656516 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8851 0.8851 free energy = -0.677524292612E+03 energy without entropy= -0.677524292612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1473019E-03 (-0.7979061E-04) number of electron 560.0000001 magnetization augmentation part 35.0642422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 1.0366 1.8976 free energy = -0.677524145310E+03 energy without entropy= -0.677524145310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) : 0.1158379E-04 (-0.6728242E-04) number of electron 560.0000001 magnetization augmentation part 35.0649697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3108 2.1771 1.0020 0.7534 free energy = -0.677524133726E+03 energy without entropy= -0.677524133726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.2418696E-05 (-0.9704403E-05) number of electron 560.0000001 magnetization augmentation part 35.0649697 magnetization free energy = -0.677524136145E+03 energy without entropy= -0.677524136145E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7299 2 -34.7299 3 -34.5789 4 -34.5789 5 -34.4456 6 -34.4456 7 -34.4456 8 -34.4456 9 -38.0656 10 -38.5927 11 -38.3187 12 -38.3187 13 -38.4578 14 -38.4578 15 -38.4578 16 -38.4578 17 -94.6068 18 -94.6068 19 -94.6068 20 -94.6068 21 -94.5175 22 -94.5175 23 -94.5175 24 -94.5175 25 -93.5874 26 -93.5874 27 -93.0413 28 -93.0413 29 -92.8941 30 -92.8941 31 -92.8941 32 -92.8941 33 -74.2374 34 -74.2374 35 -74.2374 36 -74.2374 37 -74.2729 38 -74.2729 39 -74.2729 40 -74.2729 41 -74.1337 42 -74.1337 43 -74.1337 44 -74.1337 45 -74.1555 46 -74.1555 47 -74.1555 48 -74.1555 49 -74.2375 50 -74.2375 51 -74.2375 52 -74.2375 53 -74.1792 54 -74.1792 55 -74.1792 56 -74.1792 57 -74.2779 58 -74.2779 59 -74.2779 60 -74.2779 61 -73.8972 62 -73.8972 63 -73.8972 64 -73.8972 65 -74.7415 66 -74.7415 67 -74.0219 68 -74.0219 69 -74.5887 70 -74.5887 71 -74.5887 72 -74.5887 73 -74.4622 74 -74.4622 75 -74.4622 76 -74.4622 77 -74.9284 78 -74.9283 79 -74.9284 80 -74.9283 81 -74.6257 82 -74.6257 83 -74.6257 84 -74.6257 85 -74.6469 86 -74.6469 87 -38.2260 88 -38.2260 89 -38.6088 90 -38.6088 91 -37.3300 92 -37.3300 93 -38.0686 94 -38.0686 95 -37.6868 96 -37.6869 97 -37.6868 98 -37.6869 99 -38.1134 100 -38.1133 101 -38.1134 102 -38.1133 103 -38.0161 104 -38.0161 105 -38.0161 106 -38.0161 107 -37.8437 108 -37.8437 109 -37.8437 110 -37.8437 111 -38.4855 112 -38.4855 113 -38.4855 114 -38.4855 115 -38.4833 116 -38.4833 117 -38.4833 118 -38.4833 119 -38.1104 120 -38.1104 121 -38.1104 122 -38.1104 123 -37.9242 124 -37.9241 125 -37.9242 126 -37.9241 127 -38.1547 128 -38.1547 129 -38.2293 130 -38.2293 E-fermi : 0.1847 XC(G=0): -8.9115 alpha+bet : -8.3053 Fermi energy: 0.1846509535 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4726 2.00000 2 -27.4726 2.00000 3 -27.3356 2.00000 4 -27.3355 2.00000 5 -27.1940 2.00000 6 -27.1939 2.00000 7 -27.1878 2.00000 8 -27.1875 2.00000 9 -23.1616 2.00000 10 -23.1504 2.00000 11 -23.0930 2.00000 12 -23.0898 2.00000 13 -23.0155 2.00000 14 -23.0093 2.00000 15 -22.9475 2.00000 16 -22.9426 2.00000 17 -19.7112 2.00000 18 -19.6815 2.00000 19 -19.5839 2.00000 20 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3142918 Edisp (eV): -13.33786 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1217.27451 1217.27451 1217.27451 Ewald -5777.86027 -8491.05526 -7619.41138 -0.00000 -0.00000 429.41187 Hartree 5503.01049 3706.17215 4201.49565 -0.00007 0.00000 235.20440 E(xc) -2512.61938 -2516.65686 -2515.11129 0.00023 0.00002 1.57568 Local -8070.76414 -3769.51770 -4973.30059 0.00202 0.00004 -610.30557 n-local -693.66397 -701.84629 -695.56341 0.01349 -0.00726 -1.23936 augment 156.09327 168.70972 157.18015 -0.00003 0.00033 -3.14103 Kinetic 10192.45728 10400.95471 10241.35405 0.04869 -0.00331 -51.67142 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.47122 -14.43256 -13.81997 -0.00000 0.00000 0.26662 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8619933715 eV energy without entropy= -690.8619933715 energy(sigma->0) = -690.86199337 d Force = 0.1175425E-02[-0.402E-04, 0.239E-02] d Energy = 0.1200073E-02-0.246E-04 d Force =-0.4925179E+01[-0.493E+01,-0.492E+01] d Ewald =-0.6332254E+01 0.141E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.3684304E-02 (-0.2268722E+00) number of electron 560.0000003 magnetization augmentation part 35.0744993 magnetization free energy = -0.677527818030E+03 energy without entropy= -0.677527818030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.4718046E-02 (-0.5624583E-02) number of electron 560.0000003 magnetization augmentation part 35.0668552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9066 0.9066 free energy = -0.677532536075E+03 energy without entropy= -0.677532536075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.2291993E-03 (-0.1094007E-03) number of electron 560.0000003 magnetization augmentation part 35.0647287 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4863 1.0403 1.9324 free energy = -0.677532306876E+03 energy without entropy= -0.677532306876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) : 0.1079003E-04 (-0.9751770E-04) number of electron 560.0000003 magnetization augmentation part 35.0656675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3294 2.1732 0.9932 0.8219 free energy = -0.677532296086E+03 energy without entropy= -0.677532296086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.9553405E-06 (-0.1458134E-04) number of electron 560.0000003 magnetization augmentation part 35.0660409 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 2.4184 1.0843 1.0843 0.7894 free energy = -0.677532297041E+03 energy without entropy= -0.677532297041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8288 total energy-change (2. order) : 0.2989691E-05 (-0.5673893E-05) number of electron 560.0000003 magnetization augmentation part 35.0660409 magnetization free energy = -0.677532294052E+03 energy without entropy= -0.677532294052E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7341 2 -34.7341 3 -34.5709 4 -34.5709 5 -34.4462 6 -34.4462 7 -34.4462 8 -34.4462 9 -38.0788 10 -38.6009 11 -38.3203 12 -38.3203 13 -38.4618 14 -38.4618 15 -38.4618 16 -38.4618 17 -94.6093 18 -94.6093 19 -94.6093 20 -94.6093 21 -94.5232 22 -94.5232 23 -94.5232 24 -94.5232 25 -93.5809 26 -93.5809 27 -93.0416 28 -93.0416 29 -92.8966 30 -92.8966 31 -92.8966 32 -92.8966 33 -74.2539 34 -74.2539 35 -74.2539 36 -74.2539 37 -74.2706 38 -74.2706 39 -74.2706 40 -74.2706 41 -74.1345 42 -74.1345 43 -74.1345 44 -74.1345 45 -74.1693 46 -74.1693 47 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0.131E+02 0.586E-12 -.847E+02 -.413E+00 -.169E-20 0.804E+01 0.451E-03 -.134E-06 0.582E-03 ----------------------------------------------------------------------------------------------- 0.218E-09 -.179E-10 0.544E-10 -.448E-12 0.992E-13 -.668E-12 0.311E-13 0.711E-14 0.124E-13 -.128E-10 0.727E-11 0.469E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27501 0.00000 4.07151 0.012296 0.000000 -0.031496 5.44084 0.00000 5.28311 -0.012296 0.000000 0.031496 3.03467 0.00000 8.55230 -0.005704 0.000000 -0.006047 15.68117 0.00000 0.80232 0.005704 0.000000 0.006047 22.63716 4.97294 7.92845 0.000526 -0.006712 -0.003792 15.54126 4.97294 1.53824 -0.000526 -0.006712 0.003792 5.80997 2.91104 1.48221 -0.000526 0.006712 0.003792 12.90587 2.91104 7.87241 0.000526 0.006712 -0.003792 9.35792 0.00000 4.67731 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.49228 3.94199 4.64929 -0.000000 0.000000 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0.027122 0.017723 6.28772 4.76924 6.56210 -0.011340 -0.027122 0.017723 12.42813 4.76924 2.79252 0.011340 -0.027122 -0.017723 13.06398 0.00000 7.67608 -0.066457 0.000000 0.018940 5.65187 0.00000 1.67854 0.066457 0.000000 -0.018940 12.08798 0.00000 8.94577 0.022993 0.000000 -0.015146 6.62787 0.00000 0.40885 -0.022993 0.000000 0.015146 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8659982801 eV energy without entropy= -690.8659982801 energy(sigma->0) = -690.86599828 d Force = 0.3935648E-02[ 0.214E-02, 0.573E-02] d Energy = 0.4004909E-02-0.693E-04 d Force =-0.5508582E+01[-0.552E+01,-0.549E+01] d Ewald =-0.7057867E+01 0.155E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004005 1 .order -0.003965 -0.005785 -0.002144 (g-gl).g = 0.190E-01 g.g = 0.184E-01 gl.gl = 0.149E-01 g(Force) = 0.183E-01 g(Stress)= 0.147E-03 ortho =-0.821E-04 gamma = 1.27441 trial = 0.31592 opt step = 0.48479 (harmonic = 0.50202) maximal distance =0.01065970 next E = -690.866578 (d E = -0.00458) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.1585459E-02 (-0.6484876E-01) number of electron 560.0000005 magnetization augmentation part 35.0710543 magnetization free energy = -0.677533882500E+03 energy without entropy= -0.677533882500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.1344402E-02 (-0.1599906E-02) number of electron 560.0000004 magnetization augmentation part 35.0670341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9127 0.9127 free energy = -0.677535226901E+03 energy without entropy= -0.677535226901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.6461720E-04 (-0.3103858E-04) number of electron 560.0000004 magnetization augmentation part 35.0659341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4896 1.0430 1.9362 free energy = -0.677535162284E+03 energy without entropy= -0.677535162284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) : 0.5115253E-05 (-0.2697010E-04) number of electron 560.0000004 magnetization augmentation part 35.0664561 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3367 2.1909 0.9950 0.8241 free energy = -0.677535157169E+03 energy without entropy= -0.677535157169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.1980225E-06 (-0.4211405E-05) number of electron 560.0000004 magnetization augmentation part 35.0664561 magnetization free energy = -0.677535157367E+03 energy without entropy= -0.677535157367E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7362 2 -34.7362 3 -34.5662 4 -34.5662 5 -34.4463 6 -34.4463 7 -34.4463 8 -34.4463 9 -38.0872 10 -38.6053 11 -38.3208 12 -38.3208 13 -38.4644 14 -38.4644 15 -38.4644 16 -38.4644 17 -94.6107 18 -94.6107 19 -94.6107 20 -94.6107 21 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2.45003 -0.009214 -0.000000 0.005298 14.89471 0.00000 6.90580 0.009214 -0.000000 -0.005298 2.23009 0.00000 5.56483 -0.025288 -0.000000 0.000337 16.48748 0.00000 3.79100 0.025288 -0.000000 -0.000337 22.93349 6.15805 1.49560 -0.022628 -0.019364 -0.009436 15.24796 6.15805 7.97329 0.022628 -0.019364 0.009436 5.51602 1.72619 7.91677 0.022628 0.019364 0.009436 13.20155 1.72619 1.43907 -0.022628 0.019364 -0.009436 20.12386 3.84088 8.66151 0.004467 -0.008317 0.012295 18.05759 3.84088 0.80738 -0.004467 -0.008317 -0.012295 8.32565 4.04336 0.75085 -0.004467 0.008317 -0.012295 10.39192 4.04336 8.60499 0.004467 0.008317 0.012295 20.56398 4.09666 4.04822 -0.014021 -0.015244 -0.018695 17.61747 4.09666 5.42067 0.014021 -0.015244 0.018695 7.88553 3.78757 5.36414 0.014021 0.015244 0.018695 10.83204 3.78757 3.99169 -0.014021 0.015244 -0.018695 20.40748 5.09923 6.23852 -0.000917 0.016954 0.027790 17.77397 5.09923 3.23037 0.000917 0.016954 -0.027790 8.04203 2.78500 3.17384 0.000917 -0.016954 -0.027790 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-0.016546 3.63424 1.92634 3.09902 0.016589 -0.011316 -0.016300 15.08333 1.92634 6.25681 -0.016589 -0.011316 0.016300 24.81527 5.95789 6.31334 -0.016589 0.011316 0.016300 13.36618 5.95789 3.15555 0.016589 0.011316 -0.016300 22.16186 3.11616 2.84897 0.021343 0.027294 -0.011355 16.01959 3.11616 6.61992 -0.021343 0.027294 0.011355 6.28765 4.76807 6.56340 -0.021343 -0.027294 0.011355 12.42992 4.76807 2.79244 0.021343 -0.027294 -0.011355 13.06452 0.00000 7.67492 -0.045724 -0.000000 0.019418 5.65305 0.00000 1.68092 0.045724 -0.000000 -0.019418 12.08869 0.00000 8.94458 0.028780 -0.000000 0.011417 6.62888 0.00000 0.41125 -0.028780 -0.000000 -0.011417 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8666354001 eV energy without entropy= -690.8666354001 energy(sigma->0) = -690.86663540 d Force = 0.6266880E-03[ 0.108E-03, 0.115E-02] d Energy = 0.6371200E-03-0.104E-04 d Force =-0.2957546E+01[-0.296E+01,-0.295E+01] d Ewald =-0.3785643E+01 0.828E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.3523404E-02 (-0.7079966E-01) number of electron 560.0000005 magnetization augmentation part 35.0723187 magnetization free energy = -0.677538680573E+03 energy without entropy= -0.677538680573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.1403028E-02 (-0.1767669E-02) number of electron 560.0000005 magnetization augmentation part 35.0669446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9325 0.9325 free energy = -0.677540083601E+03 energy without entropy= -0.677540083601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.9235231E-04 (-0.4072212E-04) number of electron 560.0000005 magnetization augmentation part 35.0657311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4144 1.0784 1.7504 free energy = -0.677539991249E+03 energy without entropy= -0.677539991249E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1329890E-04 (-0.2624614E-04) number of electron 560.0000005 magnetization augmentation part 35.0664282 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3722 2.1730 0.9717 0.9717 free energy = -0.677539977950E+03 energy without entropy= -0.677539977950E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.1906228E-06 (-0.4111862E-05) number of electron 560.0000005 magnetization augmentation part 35.0664282 magnetization free energy = -0.677539978141E+03 energy without entropy= -0.677539978141E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7370 2 -34.7370 3 -34.5640 4 -34.5640 5 -34.4496 6 -34.4496 7 -34.4496 8 -34.4496 9 -38.0818 10 -38.6059 11 -38.3256 12 -38.3256 13 -38.4670 14 -38.4670 15 -38.4670 16 -38.4670 17 -94.6151 18 -94.6151 19 -94.6151 20 -94.6151 21 -94.5245 22 -94.5244 23 -94.5245 24 -94.5244 25 -93.5729 26 -93.5729 27 -93.0430 28 -93.0430 29 -92.9012 30 -92.9012 31 -92.9012 32 -92.9012 33 -74.2590 34 -74.2590 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117 -38.4940 118 -38.4940 119 -38.1338 120 -38.1338 121 -38.1338 122 -38.1338 123 -37.9307 124 -37.9306 125 -37.9307 126 -37.9306 127 -38.1932 128 -38.1932 129 -38.2619 130 -38.2619 E-fermi : 0.1764 XC(G=0): -8.9082 alpha+bet : -8.3009 Fermi energy: 0.1764264506 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4793 2.00000 2 -27.4793 2.00000 3 -27.3216 2.00000 4 -27.3215 2.00000 5 -27.1980 2.00000 6 -27.1978 2.00000 7 -27.1918 2.00000 8 -27.1916 2.00000 9 -23.1704 2.00000 10 -23.1592 2.00000 11 -23.1016 2.00000 12 -23.0983 2.00000 13 -23.0109 2.00000 14 -23.0046 2.00000 15 -22.9425 2.00000 16 -22.9376 2.00000 17 -19.7180 2.00000 18 -19.6874 2.00000 19 -19.5916 2.00000 20 -19.5422 2.00000 21 -19.4538 2.00000 22 -19.4452 2.00000 23 -19.4258 2.00000 24 -19.3935 2.00000 25 -19.3807 2.00000 26 -19.3681 2.00000 27 -19.3680 2.00000 28 -19.3518 2.00000 29 -19.3489 2.00000 30 -19.3372 2.00000 31 -19.2235 2.00000 32 -19.2216 2.00000 33 -19.1877 2.00000 34 -19.1832 2.00000 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1.92716 6.25892 -0.016218 -0.016263 0.017240 24.81639 5.95767 6.31603 -0.016218 0.016263 0.017240 13.36500 5.95767 3.15613 0.016218 0.016263 -0.017240 22.16282 3.11813 2.84962 -0.008989 0.031244 -0.026115 16.01857 3.11813 6.62254 0.008989 0.031244 0.026115 6.28679 4.76670 6.56543 0.008989 -0.031244 0.026115 12.43103 4.76670 2.79251 -0.008989 -0.031244 -0.026115 13.06329 0.00000 7.67485 0.021788 -0.000000 0.001499 5.65453 0.00000 1.68309 -0.021788 -0.000000 -0.001499 12.08898 0.00000 8.94445 0.031514 -0.000000 0.010295 6.62884 0.00000 0.41349 -0.031514 -0.000000 -0.010295 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8692030900 eV energy without entropy= -690.8692030900 energy(sigma->0) = -690.86920309 d Force = 0.2471943E-02[ 0.158E-02, 0.337E-02] d Energy = 0.2567690E-02-0.957E-04 d Force =-0.2928888E+01[-0.293E+01,-0.292E+01] d Ewald =-0.4239720E+01 0.131E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002568 1 .order -0.002554 -0.003478 -0.001630 (g-gl).g = 0.863E-02 g.g = 0.966E-02 gl.gl = 0.184E-01 g(Force) = 0.933E-02 g(Stress)= 0.331E-03 ortho = 0.603E-03 gamma = 0.46842 trial = 0.34970 opt step = 0.65805 (harmonic = 0.65805) maximal distance =0.00677975 next E = -690.869908 (d E = -0.00327) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.1701642E-02 (-0.5502571E-01) number of electron 560.0000005 magnetization augmentation part 35.0715932 magnetization free energy = -0.677541679592E+03 energy without entropy= -0.677541679592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8352 total energy-change (2. order) :-0.1092592E-02 (-0.1374662E-02) number of electron 560.0000005 magnetization augmentation part 35.0668429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9389 0.9389 free energy = -0.677542772184E+03 energy without entropy= -0.677542772184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.7111310E-04 (-0.3141133E-04) number of electron 560.0000005 magnetization augmentation part 35.0657713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 1.0743 1.7667 free energy = -0.677542701071E+03 energy without entropy= -0.677542701071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1068041E-04 (-0.2025588E-04) number of electron 560.0000005 magnetization augmentation part 35.0663820 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 2.1895 0.9687 0.9687 free energy = -0.677542690390E+03 energy without entropy= -0.677542690390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) : 0.2113229E-06 (-0.3188477E-05) number of electron 560.0000005 magnetization augmentation part 35.0663820 magnetization free energy = -0.677542690179E+03 energy without entropy= -0.677542690179E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7379 2 -34.7379 3 -34.5622 4 -34.5622 5 -34.4531 6 -34.4531 7 -34.4531 8 -34.4531 9 -38.0759 10 -38.6053 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20.13246 1.68124 6.67914 0.013584 -0.017627 0.002159 18.04888 1.68124 2.79590 -0.013584 -0.017627 -0.002159 8.31723 6.20412 2.73828 -0.013584 0.017627 -0.002159 10.40081 6.20412 6.62151 0.013584 0.017627 0.002159 3.63231 1.92788 3.09901 0.015841 -0.020753 -0.018123 15.08573 1.92788 6.26078 -0.015841 -0.020753 0.018123 24.81738 5.95748 6.31841 -0.015841 0.020753 0.018123 13.36396 5.95748 3.15663 0.015841 0.020753 -0.018123 22.16367 3.11987 2.85020 -0.036027 0.034791 -0.039348 16.01768 3.11987 6.62484 0.036027 0.034791 0.039348 6.28603 4.76549 6.56722 0.036027 -0.034791 0.039348 12.43202 4.76549 2.79257 -0.036027 -0.034791 -0.039348 13.06221 0.00000 7.67479 0.081938 -0.000000 -0.014541 5.65583 0.00000 1.68500 -0.081938 -0.000000 0.014541 12.08923 0.00000 8.94433 0.033927 -0.000000 0.009193 6.62881 0.00000 0.41546 -0.033927 -0.000000 -0.009193 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8699227296 eV energy without entropy= -690.8699227296 energy(sigma->0) = -690.86992273 d Force = 0.6823604E-03[-0.245E-04, 0.139E-02] d Energy = 0.7196396E-03-0.373E-04 d Force =-0.2592347E+01[-0.260E+01,-0.259E+01] d Ewald =-0.3748575E+01 0.116E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.3109006E-02 (-0.4674169E-01) number of electron 560.0000003 magnetization augmentation part 35.0689651 magnetization free energy = -0.677545799396E+03 energy without entropy= -0.677545799396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.9291631E-03 (-0.1108873E-02) number of electron 560.0000003 magnetization augmentation part 35.0647392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9111 0.9111 free energy = -0.677546728559E+03 energy without entropy= -0.677546728559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.4058580E-04 (-0.2106580E-04) number of electron 560.0000003 magnetization augmentation part 35.0640915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5426 1.0283 2.0569 free energy = -0.677546687974E+03 energy without entropy= -0.677546687974E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.2867549E-05 (-0.1853969E-04) number of electron 560.0000003 magnetization augmentation part 35.0646862 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3393 2.2473 0.9702 0.8005 free energy = -0.677546685106E+03 energy without entropy= -0.677546685106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8160 total energy-change (2. order) : 0.5778056E-06 (-0.3090026E-05) number of electron 560.0000003 magnetization augmentation part 35.0646862 magnetization free energy = -0.677546684528E+03 energy without entropy= -0.677546684528E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7405 2 -34.7405 3 -34.5610 4 -34.5610 5 -34.4538 6 -34.4538 7 -34.4538 8 -34.4538 9 -38.0808 10 -38.6057 11 -38.3331 12 -38.3331 13 -38.4704 14 -38.4704 15 -38.4704 16 -38.4704 17 -94.6216 18 -94.6216 19 -94.6216 20 -94.6216 21 -94.5216 22 -94.5216 23 -94.5216 24 -94.5216 25 -93.5716 26 -93.5716 27 -93.0478 28 -93.0478 29 -92.9053 30 -92.9052 31 -92.9053 32 -92.9052 33 -74.2568 34 -74.2567 35 -74.2568 36 -74.2567 37 -74.2850 38 -74.2851 39 -74.2850 40 -74.2851 41 -74.1507 42 -74.1507 43 -74.1507 44 -74.1507 45 -74.1702 46 -74.1702 47 -74.1702 48 -74.1702 49 -74.2362 50 -74.2362 51 -74.2362 52 -74.2362 53 -74.1816 54 -74.1816 55 -74.1816 56 -74.1816 57 -74.2891 58 -74.2891 59 -74.2891 60 -74.2891 61 -73.8942 62 -73.8942 63 -73.8942 64 -73.8942 65 -74.7518 66 -74.7518 67 -74.0438 68 -74.0438 69 -74.6001 70 -74.6001 71 -74.6001 72 -74.6001 73 -74.4541 74 -74.4541 75 -74.4541 76 -74.4541 77 -74.9228 78 -74.9228 79 -74.9228 80 -74.9228 81 -74.6398 82 -74.6398 83 -74.6398 84 -74.6398 85 -74.6611 86 -74.6611 87 -38.2774 88 -38.2774 89 -38.6448 90 -38.6448 91 -37.3407 92 -37.3407 93 -38.0727 94 -38.0727 95 -37.6930 96 -37.6931 97 -37.6930 98 -37.6931 99 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0.027362 0.013760 -0.000661 15.33914 2.68000 9.24759 -0.027362 0.013760 0.000661 25.07064 5.20563 9.30559 -0.027362 -0.013760 0.000661 13.11045 5.20563 0.17196 0.027362 -0.013760 -0.000661 0.64187 0.00000 1.97176 -0.053567 0.000000 -0.063836 18.07623 0.00000 7.38978 0.053567 -0.000000 0.063836 9.85066 0.00000 6.63259 0.029931 0.000000 0.045449 8.86744 0.00000 2.72896 -0.029931 -0.000000 -0.045449 3.53377 2.76381 6.06384 -0.005914 -0.015789 -0.007739 15.18433 2.76381 3.29770 0.005914 -0.015789 0.007739 24.91583 5.12182 3.35570 0.005914 0.015789 0.007739 13.26526 5.12182 6.12184 -0.005914 0.015789 -0.007739 20.05837 5.63466 1.41798 0.019001 -0.007686 0.015835 18.12272 5.63466 8.05956 -0.019001 -0.007686 -0.015835 8.39123 2.25097 8.00156 -0.019001 0.007686 -0.015835 10.32687 2.25097 1.35998 0.019001 0.007686 0.015835 19.60234 2.29173 6.12846 -0.003091 0.014167 -0.027043 18.57875 2.29173 3.34908 0.003091 0.014167 0.027043 8.84725 5.59390 3.29109 0.003091 -0.014167 0.027043 9.87085 5.59390 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0.005140 10.40276 6.20382 6.62063 0.006394 0.010099 -0.005140 3.63163 1.92828 3.09890 0.013807 -0.011794 -0.018160 15.08647 1.92828 6.26265 -0.013807 -0.011794 0.018160 24.81796 5.95735 6.32065 -0.013807 0.011794 0.018160 13.36313 5.95735 3.15690 0.013807 0.011794 -0.018160 22.16398 3.12164 2.85025 -0.035909 0.030892 -0.038975 16.01712 3.12164 6.62729 0.035909 0.030892 0.038975 6.28562 4.76399 6.56929 0.035909 -0.030892 0.038975 12.43248 4.76399 2.79225 -0.035909 -0.030892 -0.038975 13.06192 0.00000 7.67473 0.061501 0.000000 -0.011283 5.65618 0.00000 1.68681 -0.061501 0.000000 0.011283 12.08965 0.00000 8.94449 0.030323 0.000000 0.013729 6.62845 0.00000 0.41706 -0.030323 -0.000000 -0.013729 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8721810275 eV energy without entropy= -690.8721810275 energy(sigma->0) = -690.87218103 d Force = 0.2229945E-02[ 0.200E-02, 0.246E-02] d Energy = 0.2258298E-02-0.284E-04 d Force =-0.2275386E+01[-0.228E+01,-0.227E+01] d Ewald =-0.3292446E+01 0.102E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002258 1 .order -0.002248 -0.002489 -0.002008 (g-gl).g = 0.136E-01 g.g = 0.131E-01 gl.gl = 0.966E-02 g(Force) = 0.130E-01 g(Stress)= 0.118E-03 ortho =-0.619E-04 gamma = 1.41103 trial = 0.19125 opt step = 0.76498 (harmonic = 0.98928) maximal distance =0.01238210 next E = -690.876360 (d E = -0.00644) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1326283E-02 (-0.4206110E+00) number of electron 560.0000000 magnetization augmentation part 35.0724386 magnetization free energy = -0.677548011389E+03 energy without entropy= -0.677548011389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.8278998E-02 (-0.9908157E-02) number of electron 560.0000000 magnetization augmentation part 35.0597241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9080 0.9080 free energy = -0.677556290387E+03 energy without entropy= -0.677556290387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.3827497E-03 (-0.1919005E-03) number of electron 560.0000000 magnetization augmentation part 35.0573928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5348 1.0314 2.0382 free energy = -0.677555907637E+03 energy without entropy= -0.677555907637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) : 0.3306770E-04 (-0.1646474E-03) number of electron 560.0000000 magnetization augmentation part 35.0589902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3411 2.2468 0.9684 0.8081 free energy = -0.677555874569E+03 energy without entropy= -0.677555874569E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.3373469E-05 (-0.2765668E-04) number of electron 560.0000000 magnetization augmentation part 35.0594351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3039 2.3784 1.0045 1.0045 0.8284 free energy = -0.677555877943E+03 energy without entropy= -0.677555877943E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.7962328E-05 (-0.8878900E-05) number of electron 560.0000000 magnetization augmentation part 35.0594351 magnetization free energy = -0.677555869981E+03 energy without entropy= -0.677555869981E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7481 2 -34.7481 3 -34.5575 4 -34.5575 5 -34.4541 6 -34.4541 7 -34.4541 8 -34.4541 9 -38.0979 10 -38.6086 11 -38.3400 12 -38.3400 13 -38.4751 14 -38.4751 15 -38.4751 16 -38.4751 17 -94.6319 18 -94.6319 19 -94.6319 20 -94.6319 21 -94.5173 22 -94.5173 23 -94.5173 24 -94.5173 25 -93.5763 26 -93.5763 27 -93.0573 28 -93.0573 29 -92.9069 30 -92.9069 31 -92.9069 32 -92.9069 33 -74.2559 34 -74.2559 35 -74.2559 36 -74.2559 37 -74.2947 38 -74.2947 39 -74.2947 40 -74.2947 41 -74.1568 42 -74.1568 43 -74.1568 44 -74.1568 45 -74.1861 46 -74.1861 47 -74.1861 48 -74.1861 49 -74.2319 50 -74.2319 51 -74.2319 52 -74.2319 53 -74.1848 54 -74.1848 55 -74.1848 56 -74.1848 57 -74.2940 58 -74.2940 59 -74.2940 60 -74.2940 61 -73.8868 62 -73.8868 63 -73.8868 64 -73.8868 65 -74.7502 66 -74.7502 67 -74.0501 68 -74.0501 69 -74.6072 70 -74.6072 71 -74.6072 72 -74.6072 73 -74.4526 74 -74.4526 75 -74.4526 76 -74.4526 77 -74.9155 78 -74.9155 79 -74.9155 80 -74.9155 81 -74.6406 82 -74.6406 83 -74.6406 84 -74.6406 85 -74.6623 86 -74.6623 87 -38.2628 88 -38.2628 89 -38.6355 90 -38.6355 91 -37.3464 92 -37.3464 93 -38.0746 94 -38.0746 95 -37.7021 96 -37.7022 97 -37.7021 98 -37.7022 99 -38.1206 100 -38.1206 101 -38.1206 102 -38.1206 103 -37.9925 104 -37.9925 105 -37.9925 106 -37.9925 107 -37.8281 108 -37.8279 109 -37.8281 110 -37.8279 111 -38.4633 112 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0.015027 0.018324 24.81971 5.95697 6.32737 -0.007934 -0.015027 0.018324 13.36062 5.95697 3.15769 0.007934 -0.015027 -0.018324 22.16490 3.12694 2.85041 -0.035019 0.019243 -0.037657 16.01543 3.12694 6.63465 0.035019 0.019243 0.037657 6.28440 4.75950 6.57553 0.035019 -0.019243 0.037657 12.43386 4.75950 2.79129 -0.035019 -0.019243 -0.037657 13.06103 0.00000 7.67456 0.000459 0.000000 -0.001669 5.65723 0.00000 1.69225 -0.000459 0.000000 0.001669 12.09092 0.00000 8.94494 0.019461 0.000000 0.026119 6.62735 0.00000 0.42187 -0.019461 0.000000 -0.026119 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8761293166 eV energy without entropy= -690.8761293166 energy(sigma->0) = -690.87612932 d Force = 0.4006481E-02[ 0.202E-02, 0.600E-02] d Energy = 0.3948289E-02 0.582E-04 d Force =-0.6851761E+01[-0.687E+01,-0.683E+01] d Ewald =-0.9901777E+01 0.305E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.1139231E-02 (-0.8308631E-01) number of electron 559.9999998 magnetization augmentation part 35.0627223 magnetization free energy = -0.677557017173E+03 energy without entropy= -0.677557017173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) :-0.1658669E-02 (-0.1973229E-02) number of electron 559.9999998 magnetization augmentation part 35.0571392 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9148 0.9148 free energy = -0.677558675842E+03 energy without entropy= -0.677558675842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.7109861E-04 (-0.3790345E-04) number of electron 559.9999998 magnetization augmentation part 35.0562440 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5370 1.0328 2.0413 free energy = -0.677558604744E+03 energy without entropy= -0.677558604744E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.5910966E-05 (-0.3160759E-04) number of electron 559.9999998 magnetization augmentation part 35.0570341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 2.2580 0.9709 0.8069 free energy = -0.677558598833E+03 energy without entropy= -0.677558598833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 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0.710E-07 -.482E-03 -.125E+02 0.164E-05 0.770E+02 0.128E+02 0.914E-12 -.852E+02 -.370E+00 0.000E+00 0.808E+01 0.224E-03 -.710E-07 0.482E-03 ----------------------------------------------------------------------------------------------- 0.148E-09 0.118E-10 -.156E-11 0.782E-13 -.402E-12 -.313E-12 0.444E-14 -.666E-15 -.178E-14 -.263E-10 -.259E-10 -.632E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27823 0.00000 4.06688 0.009677 -0.000000 -0.024984 5.44011 0.00000 5.30227 -0.009677 -0.000000 0.024984 3.02929 0.00000 8.56759 -0.003181 -0.000000 -0.006168 15.68905 0.00000 0.80156 0.003181 -0.000000 0.006168 22.63766 4.97352 7.93996 0.005607 -0.007985 -0.004795 15.54232 4.97352 1.54845 -0.005607 -0.007985 0.004795 5.81150 2.91327 1.48882 -0.005607 0.007985 0.004795 12.90684 2.91327 7.88033 0.005607 0.007985 -0.004795 9.35917 0.00000 4.68458 -0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 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8.91804 0.002827 0.041414 -0.049737 8.07134 2.65208 8.85841 0.002827 -0.041414 -0.049737 10.64699 2.65208 0.51074 -0.002827 -0.041414 0.049737 20.91735 5.97099 1.79617 -0.010455 0.005063 0.056221 17.26263 5.97099 7.69224 0.010455 0.005063 -0.056221 7.53181 1.91581 7.63261 0.010455 -0.005063 -0.056221 11.18653 1.91581 1.73654 -0.010455 -0.005063 0.056221 20.11046 2.47726 5.31290 -0.002144 0.030459 0.001533 18.06953 2.47726 4.17550 0.002144 0.030459 -0.001533 8.33871 5.40954 4.11588 0.002144 -0.030459 -0.001533 10.37963 5.40954 5.25328 -0.002144 -0.030459 0.001533 20.14200 1.68427 6.67643 -0.025615 0.023493 -0.037084 18.03798 1.68427 2.81198 0.025615 0.023493 0.037084 8.30716 6.20253 2.75235 0.025615 -0.023493 0.037084 10.41118 6.20253 6.61680 -0.025615 -0.023493 -0.037084 3.62868 1.92999 3.09842 0.005306 0.027096 -0.018416 15.08965 1.92999 6.27073 -0.005306 0.027096 0.018416 24.82048 5.95681 6.33036 -0.005306 -0.027096 0.018416 13.35951 5.95681 3.15805 0.005306 -0.027096 -0.018416 22.16531 3.12930 2.85049 -0.034453 0.013879 -0.037041 16.01468 3.12930 6.63792 0.034453 0.013879 0.037041 6.28385 4.75750 6.57829 0.034453 -0.013879 0.037041 12.43448 4.75750 2.79086 -0.034453 -0.013879 -0.037041 13.06063 0.00000 7.67448 -0.025979 -0.000000 0.002520 5.65770 0.00000 1.69467 0.025979 -0.000000 -0.002520 12.09148 0.00000 8.94515 0.014706 -0.000000 0.031900 6.62686 0.00000 0.42401 -0.014706 -0.000000 -0.031900 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8765169607 eV energy without entropy= -690.8765169607 energy(sigma->0) = -690.87651696 d Force = 0.4722377E-03[ 0.483E-04, 0.896E-03] d Energy = 0.3876441E-03 0.846E-04 d Force =-0.3055078E+01[-0.306E+01,-0.305E+01] d Ewald =-0.4410149E+01 0.136E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.2375653E-03 (-0.1105472E+00) number of electron 559.9999996 magnetization augmentation part 35.0585009 magnetization free energy = -0.677558836398E+03 energy without entropy= -0.677558836398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) :-0.2252161E-02 (-0.2577101E-02) number of electron 559.9999996 magnetization augmentation part 35.0587311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9290 0.9290 free energy = -0.677561088559E+03 energy without entropy= -0.677561088559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.9782959E-04 (-0.4752926E-04) number of electron 559.9999996 magnetization augmentation part 35.0590855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5494 1.0567 2.0421 free energy = -0.677560990729E+03 energy without entropy= -0.677560990729E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.4239875E-05 (-0.3972930E-04) number of electron 559.9999996 magnetization augmentation part 35.0594096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3984 2.2805 0.9574 0.9574 free energy = -0.677560986489E+03 energy without entropy= -0.677560986489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1207613E-05 (-0.6085222E-05) number of electron 559.9999996 magnetization augmentation part 35.0594096 magnetization free energy = -0.677560987697E+03 energy without entropy= -0.677560987697E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7530 2 -34.7530 3 -34.5540 4 -34.5540 5 -34.4547 6 -34.4547 7 -34.4547 8 -34.4547 9 -38.1044 10 -38.6042 11 -38.3472 12 -38.3472 13 -38.4797 14 -38.4797 15 -38.4797 16 -38.4797 17 -94.6359 18 -94.6358 19 -94.6359 20 -94.6358 21 -94.5173 22 -94.5173 23 -94.5173 24 -94.5173 25 -93.5774 26 -93.5774 27 -93.0606 28 -93.0606 29 -92.9075 30 -92.9075 31 -92.9075 32 -92.9075 33 -74.2586 34 -74.2586 35 -74.2586 36 -74.2586 37 -74.3017 38 -74.3018 39 -74.3017 40 -74.3018 41 -74.1651 42 -74.1651 43 -74.1651 44 -74.1651 45 -74.1883 46 -74.1883 47 -74.1883 48 -74.1883 49 -74.2322 50 -74.2322 51 -74.2322 52 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XC(G=0): -8.9038 alpha+bet : -8.2941 Fermi energy: 0.1579323275 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4945 2.00000 2 -27.4945 2.00000 3 -27.3123 2.00000 4 -27.3122 2.00000 5 -27.2033 2.00000 6 -27.2031 2.00000 7 -27.1972 2.00000 8 -27.1970 2.00000 9 -23.1770 2.00000 10 -23.1657 2.00000 11 -23.1076 2.00000 12 -23.1043 2.00000 13 -23.0216 2.00000 14 -23.0156 2.00000 15 -22.9536 2.00000 16 -22.9488 2.00000 17 -19.7005 2.00000 18 -19.6717 2.00000 19 -19.5705 2.00000 20 -19.5225 2.00000 21 -19.4561 2.00000 22 -19.4484 2.00000 23 -19.4161 2.00000 24 -19.3870 2.00000 25 -19.3773 2.00000 26 -19.3655 2.00000 27 -19.3612 2.00000 28 -19.3511 2.00000 29 -19.3422 2.00000 30 -19.3343 2.00000 31 -19.2360 2.00000 32 -19.2349 2.00000 33 -19.1979 2.00000 34 -19.1927 2.00000 35 -19.1406 2.00000 36 -19.1235 2.00000 37 -19.0145 2.00000 38 -18.9594 2.00000 39 -18.9579 2.00000 40 -18.9305 2.00000 41 -18.9133 2.00000 42 -18.9124 2.00000 43 -18.8990 2.00000 44 -18.8693 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4.75481 6.58144 0.000672 0.000905 0.020132 12.43363 4.75481 2.78978 -0.000672 0.000905 -0.020132 13.05868 0.00000 7.67402 -0.037004 0.000000 0.000853 5.65799 0.00000 1.69720 0.037004 0.000000 -0.000853 12.09112 0.00000 8.94528 0.009442 0.000000 0.013665 6.62555 0.00000 0.42594 -0.009442 0.000000 -0.013665 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8796050986 eV energy without entropy= -690.8796050986 energy(sigma->0) = -690.87960510 d Force = 0.3016153E-02[ 0.220E-02, 0.384E-02] d Energy = 0.3088138E-02-0.720E-04 d Force =-0.4057280E+01[-0.406E+01,-0.405E+01] d Ewald =-0.4100790E+01 0.435E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003088 1 .order -0.003077 -0.003904 -0.002250 (g-gl).g = 0.156E-01 g.g = 0.168E-01 gl.gl = 0.131E-01 g(Force) = 0.161E-01 g(Stress)= 0.741E-03 ortho =-0.185E-03 gamma = 1.19406 trial = 0.23482 opt step = 0.55426 (harmonic = 0.55426) maximal distance =0.01152673 next E = -690.881125 (d E = -0.00461) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.3346291E-02 (-0.2045072E+00) number of electron 559.9999992 magnetization augmentation part 35.0610603 magnetization free energy = -0.677557640198E+03 energy without entropy= -0.677557640198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) :-0.4165686E-02 (-0.4754213E-02) number of electron 559.9999992 magnetization augmentation part 35.0613116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9310 0.9310 free energy = -0.677561805883E+03 energy without entropy= -0.677561805883E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.1820161E-03 (-0.8709292E-04) number of electron 559.9999992 magnetization augmentation part 35.0616633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5494 1.0560 2.0428 free energy = -0.677561623867E+03 energy without entropy= -0.677561623867E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.8712610E-05 (-0.7248221E-04) number of electron 559.9999992 magnetization augmentation part 35.0620151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3986 2.2832 0.9564 0.9564 free energy = -0.677561615155E+03 energy without entropy= -0.677561615155E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.2636094E-05 (-0.1110618E-04) number of electron 559.9999992 magnetization augmentation part 35.0618119 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3726 2.5035 1.0906 1.0906 0.8056 free energy = -0.677561617791E+03 energy without entropy= -0.677561617791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7968 total energy-change (2. order) :-0.2045272E-07 (-0.3267457E-05) number of electron 559.9999992 magnetization augmentation part 35.0618119 magnetization free energy = -0.677561617811E+03 energy without entropy= -0.677561617811E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7529 2 -34.7529 3 -34.5518 4 -34.5518 5 -34.4556 6 -34.4556 7 -34.4556 8 -34.4556 9 -38.1002 10 -38.5983 11 -38.3523 12 -38.3523 13 -38.4837 14 -38.4837 15 -38.4837 16 -38.4837 17 -94.6351 18 -94.6351 19 -94.6351 20 -94.6351 21 -94.5192 22 -94.5192 23 -94.5192 24 -94.5192 25 -93.5757 26 -93.5757 27 -93.0603 28 -93.0603 29 -92.9071 30 -92.9071 31 -92.9071 32 -92.9071 33 -74.2647 34 -74.2647 35 -74.2647 36 -74.2647 37 -74.3070 38 -74.3071 39 -74.3070 40 -74.3071 41 -74.1729 42 -74.1729 43 -74.1729 44 -74.1729 45 -74.1789 46 -74.1789 47 -74.1789 48 -74.1789 49 -74.2336 50 -74.2336 51 -74.2336 52 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7.6605 0.00000 296 7.6745 0.00000 297 7.7232 0.00000 298 7.8180 0.00000 299 7.9759 0.00000 300 8.0042 0.00000 301 8.0195 0.00000 302 8.0538 0.00000 303 8.0871 0.00000 304 8.1663 0.00000 305 8.2095 0.00000 306 8.2626 0.00000 307 8.2843 0.00000 308 8.3018 0.00000 309 8.3517 0.00000 310 8.3731 0.00000 311 8.4043 0.00000 312 8.4511 0.00000 313 8.4828 0.00000 314 8.4863 0.00000 315 8.5028 0.00000 316 8.5170 0.00000 317 8.5275 0.00000 318 8.5362 0.00000 319 8.5682 0.00000 320 8.5810 0.00000 321 8.6361 0.00000 322 8.6662 0.00000 323 8.7813 0.00000 324 8.8117 0.00000 325 8.8338 0.00000 326 8.8714 0.00000 327 8.8981 0.00000 328 8.9211 0.00000 329 8.9616 0.00000 330 8.9755 0.00000 331 9.0209 0.00000 332 9.0481 0.00000 333 9.0548 0.00000 334 9.0833 0.00000 335 9.1717 0.00000 336 9.1893 0.00000 337 9.2126 0.00000 338 9.2274 0.00000 339 9.3323 0.00000 340 9.3343 0.00000 341 9.3745 0.00000 342 9.4021 0.00000 343 9.4251 0.00000 344 9.4296 0.00000 345 9.4372 0.00000 346 9.4721 0.00000 347 9.5147 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-.331E+00 0.000E+00 0.805E+01 0.496E-04 0.147E-08 -.473E-03 ----------------------------------------------------------------------------------------------- 0.102E-09 -.146E-09 -.162E-09 -.302E-13 0.919E-13 0.142E-12 -.205E-13 0.107E-13 0.355E-14 0.658E-11 0.137E-10 0.609E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27652 0.00000 4.06349 0.003759 0.000000 -0.019205 5.43789 0.00000 5.31054 -0.003759 0.000000 0.019205 3.02611 0.00000 8.57282 0.002089 0.000000 -0.006934 15.68830 0.00000 0.80122 -0.002089 -0.000000 0.006934 22.63224 4.97247 7.94340 0.007029 -0.004584 -0.004455 15.53861 4.97247 1.55222 -0.007029 -0.004584 0.004455 5.81039 2.91393 1.49142 -0.007029 0.004584 0.004455 12.90402 2.91393 7.88261 0.007029 0.004584 -0.004455 9.35721 0.00000 4.68702 0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 0.000000 4.49310 3.94320 4.65662 0.000000 0.000000 0.000000 14.22132 3.94320 4.71741 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4.75115 6.58572 -0.044857 0.021108 -0.002810 12.43247 4.75115 2.78831 0.044857 0.021108 0.002810 13.05603 0.00000 7.67340 -0.052538 0.000000 -0.001424 5.65838 0.00000 1.70064 0.052538 0.000000 0.001424 12.09063 0.00000 8.94546 0.002134 0.000000 -0.011917 6.62378 0.00000 0.42857 -0.002134 -0.000000 0.011917 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8811620620 eV energy without entropy= -690.8811620620 energy(sigma->0) = -690.88116206 d Force = 0.1490917E-02[-0.689E-05, 0.299E-02] d Energy = 0.1556963E-02-0.660E-04 d Force =-0.5535633E+01[-0.555E+01,-0.553E+01] d Ewald =-0.5595282E+01 0.596E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.1983914E-02 (-0.7351178E-01) number of electron 559.9999990 magnetization augmentation part 35.0581015 magnetization free energy = -0.677559633877E+03 energy without entropy= -0.677559633877E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.1422550E-02 (-0.1726448E-02) number of electron 559.9999990 magnetization augmentation part 35.0628498 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9300 0.9300 free energy = -0.677561056427E+03 energy without entropy= -0.677561056427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.9793513E-04 (-0.3506974E-04) number of electron 559.9999990 magnetization augmentation part 35.0635907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5197 1.0537 1.9857 free energy = -0.677560958492E+03 energy without entropy= -0.677560958492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) : 0.8971147E-05 (-0.2607260E-04) number of electron 559.9999990 magnetization augmentation part 35.0629678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4276 2.2730 1.0049 1.0049 free energy = -0.677560949521E+03 energy without entropy= -0.677560949521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.3699170E-05 (-0.4341039E-05) number of electron 559.9999990 magnetization augmentation part 35.0629678 magnetization free energy = -0.677560953220E+03 energy without entropy= -0.677560953220E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7549 2 -34.7549 3 -34.5511 4 -34.5511 5 -34.4537 6 -34.4537 7 -34.4537 8 -34.4537 9 -38.0998 10 -38.5917 11 -38.3530 12 -38.3530 13 -38.4802 14 -38.4802 15 -38.4802 16 -38.4802 17 -94.6323 18 -94.6323 19 -94.6323 20 -94.6323 21 -94.5220 22 -94.5220 23 -94.5220 24 -94.5220 25 -93.5740 26 -93.5740 27 -93.0622 28 -93.0622 29 -92.9066 30 -92.9066 31 -92.9066 32 -92.9066 33 -74.2617 34 -74.2617 35 -74.2617 36 -74.2617 37 -74.3037 38 -74.3037 39 -74.3037 40 -74.3037 41 -74.1632 42 -74.1632 43 -74.1632 44 -74.1632 45 -74.1833 46 -74.1833 47 -74.1833 48 -74.1833 49 -74.2343 50 -74.2343 51 -74.2343 52 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-.326E+00 0.000E+00 0.806E+01 -.382E-03 0.136E-07 -.417E-04 ----------------------------------------------------------------------------------------------- 0.982E-10 -.903E-10 0.207E-09 -.130E-12 0.427E-12 -.568E-12 -.133E-13 -.666E-15 0.355E-14 -.122E-10 -.104E-10 -.241E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27481 0.00000 4.06163 0.003573 0.000000 -0.016579 5.43652 0.00000 5.31323 -0.003573 0.000000 0.016579 3.02464 0.00000 8.57406 0.004520 0.000000 -0.006906 15.68670 0.00000 0.80080 -0.004520 0.000000 0.006906 22.62848 4.97199 7.94364 0.005258 -0.003828 -0.004597 15.53595 4.97199 1.55310 -0.005258 -0.003828 0.004597 5.80940 2.91417 1.49215 -0.005258 0.003828 0.004597 12.90193 2.91417 7.88270 0.005258 0.003828 -0.004597 9.35567 0.00000 4.68743 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.49239 3.94308 4.65695 -0.000000 0.000000 0.000000 14.21894 3.94308 4.71790 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7.94101 0.010429 0.016780 -0.031403 13.21727 1.73489 1.43384 -0.010429 0.016780 0.031403 20.11389 3.84353 8.68433 0.005164 -0.001740 -0.006528 18.05054 3.84353 0.81241 -0.005164 -0.001740 0.006528 8.32399 4.04264 0.75147 -0.005164 0.001740 0.006528 10.38734 4.04264 8.62339 0.005164 0.001740 -0.006528 20.55106 4.09217 4.07040 0.000594 0.006891 -0.005434 17.61337 4.09217 5.42634 -0.000594 0.006891 0.005434 7.88682 3.79399 5.36539 -0.000594 -0.006891 0.005434 10.82451 3.79399 4.00946 0.000594 -0.006891 -0.005434 20.39750 5.10649 6.25636 0.008251 -0.000224 0.025373 17.76692 5.10649 3.24039 -0.008251 -0.000224 -0.025373 8.04038 2.77967 3.17944 -0.008251 0.000224 -0.025373 10.67096 2.77967 6.19541 0.008251 0.000224 0.025373 20.53035 6.51161 4.26398 -0.033781 0.027283 -0.006907 17.63407 6.51161 5.23277 0.033781 0.027283 0.006907 7.90753 1.37455 5.17182 0.033781 -0.027283 0.006907 10.80381 1.37455 4.20303 -0.033781 -0.027283 -0.006907 20.12090 1.42283 8.88641 -0.019755 -0.007468 -0.007134 18.04353 1.42283 0.61033 0.019755 -0.007468 0.007134 8.31699 6.46333 0.54939 0.019755 0.007468 0.007134 10.39435 6.46333 8.82547 -0.019755 0.007468 -0.007134 20.84115 2.83729 1.63012 0.009828 0.008135 -0.016577 17.32328 2.83729 7.86663 -0.009828 0.008135 0.016577 7.59673 5.04887 7.80568 -0.009828 -0.008135 0.016577 11.11460 5.04887 1.56917 0.009828 -0.008135 -0.016577 22.45139 5.31552 5.00830 0.036972 -0.026004 0.012410 15.71303 5.31552 4.48845 -0.036972 -0.026004 -0.012410 5.98649 2.57064 4.42750 -0.036972 0.026004 -0.012410 12.72485 2.57064 4.94735 0.036972 0.026004 0.012410 3.37929 2.68157 0.10942 -0.004973 0.011938 0.009520 15.33205 2.68157 9.26543 0.004973 0.011938 -0.009520 25.05859 5.20460 9.32638 0.004973 -0.011938 -0.009520 13.10583 5.20460 0.17037 -0.004973 -0.011938 0.009520 0.63942 0.00000 1.97117 0.015725 0.000000 0.015547 18.07191 0.00000 7.40369 -0.015725 0.000000 -0.015547 9.83524 0.00000 6.64239 -0.006847 0.000000 -0.018737 8.87609 0.00000 2.73246 0.006847 0.000000 0.018737 3.52159 2.76123 6.05883 -0.002217 0.023519 -0.012703 15.18975 2.76123 3.31603 0.002217 0.023519 0.012703 24.91629 5.12493 3.37697 0.002217 -0.023519 0.012703 13.24813 5.12493 6.11977 -0.002217 -0.023519 -0.012703 20.06494 5.62437 1.42551 -0.017652 0.023467 0.029128 18.09949 5.62437 8.07123 0.017652 0.023467 -0.029128 8.37294 2.26179 8.01029 0.017652 -0.023467 -0.029128 10.33839 2.26179 1.36456 -0.017652 -0.023467 0.029128 19.59817 2.29893 6.13416 -0.008124 0.029676 -0.003377 18.56626 2.29893 3.36258 0.008124 0.029676 0.003377 8.83971 5.58723 3.30164 0.008124 -0.029676 0.003377 9.87162 5.58723 6.07322 -0.008124 -0.029676 -0.003377 3.55508 2.91668 3.17936 0.001778 0.024723 -0.021746 15.15626 2.91668 6.19550 -0.001778 0.024723 0.021746 24.88280 4.96948 6.25644 -0.001778 -0.024723 0.021746 13.28162 4.96948 3.24030 0.001778 -0.024723 -0.021746 12.10231 0.00000 7.96241 0.009859 0.000000 0.035081 6.60902 0.00000 1.41244 -0.009859 0.000000 -0.035081 1.59245 0.00000 2.20931 -0.000850 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0.006509 -0.016462 -0.010772 20.91826 5.96050 1.80092 -0.017258 0.011827 0.047142 17.24616 5.96050 7.69583 0.017258 0.011827 -0.047142 7.51962 1.92566 7.63488 0.017258 -0.011827 -0.047142 11.19172 1.92566 1.73997 -0.017258 -0.011827 0.047142 20.10108 2.49271 5.31509 0.004168 0.023520 -0.006433 18.06334 2.49271 4.18166 -0.004168 0.023520 0.006433 8.33680 5.39345 4.12071 -0.004168 -0.023520 0.006433 10.37454 5.39345 5.25414 0.004168 -0.023520 -0.006433 20.14174 1.68712 6.67063 0.000176 -0.010024 -0.017276 18.02269 1.68712 2.82612 -0.000176 -0.010024 0.017276 8.29614 6.19904 2.76517 -0.000176 0.010024 0.017276 10.41519 6.19904 6.60968 0.000176 0.010024 -0.017276 3.62436 1.93239 3.09629 0.005001 0.019848 -0.018032 15.08698 1.93239 6.27856 -0.005001 0.019848 0.018032 24.81352 5.95377 6.33951 -0.005001 -0.019848 0.018032 13.35090 5.95377 3.15724 0.005001 -0.019848 -0.018032 22.15790 3.13688 2.84805 0.022649 -0.015900 -0.007190 16.00653 3.13688 6.64869 -0.022649 -0.015900 0.007190 6.27998 4.74928 6.58775 -0.022649 0.015900 0.007190 12.43135 4.74928 2.78711 0.022649 0.015900 -0.007190 13.05248 0.00000 7.67242 -0.011881 0.000000 -0.013054 5.65885 0.00000 1.70243 0.011881 0.000000 0.013054 12.08917 0.00000 8.94478 0.001730 0.000000 0.003151 6.62217 0.00000 0.43008 -0.001730 0.000000 -0.003151 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8836846818 eV energy without entropy= -690.8836846818 energy(sigma->0) = -690.88368468 d Force = 0.2463806E-02[ 0.181E-02, 0.312E-02] d Energy = 0.2522620E-02-0.588E-04 d Force =-0.1760667E+01[-0.177E+01,-0.176E+01] d Ewald =-0.9375299E+00-0.823E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002523 1 .order -0.002534 -0.003225 -0.001842 (g-gl).g = 0.103E-01 g.g = 0.107E-01 gl.gl = 0.168E-01 g(Force) = 0.105E-01 g(Stress)= 0.291E-03 ortho = 0.927E-04 gamma = 0.61266 trial = 0.29871 opt step = 0.69656 (harmonic = 0.69656) maximal distance =0.00961939 next E = -690.884923 (d E = -0.00376) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.5349761E-02 (-0.1302465E+00) number of electron 559.9999986 magnetization augmentation part 35.0580249 magnetization free energy = -0.677555599760E+03 energy without entropy= -0.677555599760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.2522030E-02 (-0.3057827E-02) number of electron 559.9999986 magnetization augmentation part 35.0642859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9312 0.9312 free energy = -0.677558121791E+03 energy without entropy= -0.677558121791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1738892E-03 (-0.6147836E-04) number of electron 559.9999986 magnetization augmentation part 35.0651752 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5189 1.0527 1.9850 free energy = -0.677557947901E+03 energy without entropy= -0.677557947901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) : 0.1603971E-04 (-0.4622139E-04) number of electron 559.9999986 magnetization augmentation part 35.0643241 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4284 2.2745 1.0053 1.0053 free energy = -0.677557931862E+03 energy without entropy= -0.677557931862E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.5609931E-05 (-0.7745262E-05) number of electron 559.9999986 magnetization augmentation part 35.0643241 magnetization free energy = -0.677557937472E+03 energy without entropy= -0.677557937472E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7578 2 -34.7578 3 -34.5505 4 -34.5505 5 -34.4510 6 -34.4510 7 -34.4510 8 -34.4510 9 -38.0993 10 -38.5832 11 -38.3539 12 -38.3540 13 -38.4753 14 -38.4753 15 -38.4753 16 -38.4753 17 -94.6282 18 -94.6282 19 -94.6282 20 -94.6282 21 -94.5255 22 -94.5255 23 -94.5255 24 -94.5255 25 -93.5719 26 -93.5719 27 -93.0647 28 -93.0647 29 -92.9059 30 -92.9059 31 -92.9059 32 -92.9059 33 -74.2582 34 -74.2582 35 -74.2582 36 -74.2582 37 -74.2996 38 -74.2996 39 -74.2996 40 -74.2996 41 -74.1505 42 -74.1505 43 -74.1505 44 -74.1505 45 -74.1885 46 -74.1885 47 -74.1885 48 -74.1885 49 -74.2349 50 -74.2349 51 -74.2349 52 -74.2349 53 -74.1855 54 -74.1855 55 -74.1855 56 -74.1855 57 -74.2986 58 -74.2986 59 -74.2986 60 -74.2986 61 -73.8958 62 -73.8959 63 -73.8958 64 -73.8959 65 -74.7343 66 -74.7343 67 -74.0483 68 -74.0483 69 -74.6273 70 -74.6273 71 -74.6273 72 -74.6273 73 -74.4411 74 -74.4411 75 -74.4411 76 -74.4411 77 -74.8976 78 -74.8976 79 -74.8976 80 -74.8976 81 -74.6367 82 -74.6367 83 -74.6367 84 -74.6367 85 -74.6652 86 -74.6652 87 -38.2562 88 -38.2562 89 -38.6195 90 -38.6195 91 -37.3502 92 -37.3502 93 -38.0787 94 -38.0787 95 -37.7464 96 -37.7464 97 -37.7464 98 -37.7464 99 -38.1502 100 -38.1503 101 -38.1502 102 -38.1503 103 -37.9822 104 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-0.024332 3.62263 1.93323 3.09510 0.004260 0.039458 -0.015752 15.08460 1.93323 6.28085 -0.004260 0.039458 0.015752 24.80892 5.95260 6.34199 -0.004260 -0.039458 0.015752 13.34695 5.95260 3.15625 0.004260 -0.039458 -0.015752 22.15418 3.13904 2.84665 -0.006771 -0.008874 -0.020474 16.00169 3.13904 6.65159 0.006771 -0.008874 0.020474 6.27738 4.74680 6.59044 0.006771 0.008874 0.020474 12.42986 4.74680 2.78551 -0.006771 0.008874 -0.020474 13.04776 0.00000 7.67113 0.042385 0.000000 -0.028779 5.65948 0.00000 1.70482 -0.042385 0.000000 0.028779 12.08721 0.00000 8.94387 0.001249 0.000000 0.022876 6.62003 0.00000 0.43208 -0.001249 -0.000000 -0.022876 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8849020140 eV energy without entropy= -690.8849020140 energy(sigma->0) = -690.88490201 d Force = 0.1253596E-02[ 0.964E-04, 0.241E-02] d Energy = 0.1217332E-02 0.363E-04 d Force =-0.2358660E+01[-0.237E+01,-0.235E+01] d Ewald =-0.1263129E+01-0.110E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.3837862E-02 (-0.1121055E+00) number of electron 559.9999982 magnetization augmentation part 35.0544182 magnetization free energy = -0.677554093999E+03 energy without entropy= -0.677554093999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) :-0.2128573E-02 (-0.2655082E-02) number of electron 559.9999982 magnetization augmentation part 35.0609482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9523 0.9523 free energy = -0.677556222572E+03 energy without entropy= -0.677556222572E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.1164960E-03 (-0.5007516E-04) number of electron 559.9999982 magnetization augmentation part 35.0619295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4913 1.0696 1.9130 free energy = -0.677556106076E+03 energy without entropy= -0.677556106076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.4318776E-05 (-0.3603013E-04) number of electron 559.9999982 magnetization augmentation part 35.0607329 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 2.2007 0.9819 0.9819 free energy = -0.677556101757E+03 energy without entropy= -0.677556101757E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.6533919E-05 (-0.5664492E-05) number of electron 559.9999982 magnetization augmentation part 35.0607329 magnetization free energy = -0.677556108291E+03 energy without entropy= -0.677556108291E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7563 2 -34.7563 3 -34.5504 4 -34.5504 5 -34.4473 6 -34.4473 7 -34.4473 8 -34.4473 9 -38.0873 10 -38.5802 11 -38.3464 12 -38.3464 13 -38.4749 14 -38.4749 15 -38.4749 16 -38.4749 17 -94.6293 18 -94.6293 19 -94.6293 20 -94.6293 21 -94.5255 22 -94.5255 23 -94.5255 24 -94.5255 25 -93.5711 26 -93.5711 27 -93.0699 28 -93.0699 29 -92.9042 30 -92.9042 31 -92.9042 32 -92.9042 33 -74.2599 34 -74.2599 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0.000E+00 -.240E+01 -.284E-03 0.148E-06 -.577E-04 0.120E+02 -.968E-06 -.773E+02 -.123E+02 -.607E-12 0.855E+02 0.307E+00 0.000E+00 -.810E+01 0.175E-03 -.110E-07 -.902E-04 -.120E+02 0.968E-06 0.773E+02 0.123E+02 -.963E-12 -.855E+02 -.307E+00 0.000E+00 0.810E+01 -.175E-03 0.110E-07 0.902E-04 ----------------------------------------------------------------------------------------------- -.266E-10 0.429E-11 0.927E-10 0.805E-12 -.972E-14 0.426E-13 0.178E-14 0.115E-13 0.888E-14 -.166E-11 -.171E-10 0.332E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27095 0.00000 4.05596 0.000985 0.000000 -0.008819 5.43302 0.00000 5.31981 -0.000985 0.000000 0.008819 3.02082 0.00000 8.57659 0.011251 0.000000 -0.005555 15.68315 0.00000 0.79917 -0.011251 0.000000 0.005555 22.61966 4.97058 7.94290 0.003567 -0.002507 -0.001649 15.52978 4.97058 1.55470 -0.003567 -0.002507 0.001649 5.80704 2.91476 1.49378 -0.003567 0.002507 0.001649 12.89693 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2.21965 0.00000 5.58365 -0.027099 0.000000 -0.001538 16.48432 0.00000 3.79212 0.027099 0.000000 0.001538 22.93914 6.14743 1.49372 -0.003428 -0.012860 0.034858 15.21030 6.14743 8.00387 0.003428 -0.012860 -0.034858 5.48756 1.73791 7.94296 0.003428 0.012860 -0.034858 13.21640 1.73791 1.43281 -0.003428 0.012860 0.034858 20.10566 3.84389 8.68567 0.003667 -0.029050 0.005872 18.04378 3.84389 0.81193 -0.003667 -0.029050 -0.005872 8.32105 4.04144 0.75101 -0.003667 0.029050 -0.005872 10.38292 4.04144 8.62475 0.003667 0.029050 0.005872 20.54266 4.09173 4.07306 -0.011652 -0.002289 -0.023167 17.60678 4.09173 5.42454 0.011652 -0.002289 0.023167 7.88405 3.79361 5.36362 0.011652 0.002289 0.023167 10.81992 3.79361 4.01214 -0.011652 0.002289 -0.023167 20.39056 5.10775 6.25782 -0.007242 0.001284 0.034844 17.75889 5.10775 3.23977 0.007242 0.001284 -0.034844 8.03615 2.77758 3.17886 0.007242 -0.001284 -0.034844 10.66782 2.77758 6.19691 -0.007242 -0.001284 0.034844 20.52030 6.51102 4.26366 -0.002764 0.015518 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5.93514 5.84056 -0.003324 -0.008300 -0.013342 20.37255 5.22583 0.57429 -0.012899 0.034373 0.026983 17.77689 5.22583 8.92330 0.012899 0.034373 -0.026983 8.05415 2.65950 8.86239 0.012899 -0.034373 -0.026983 10.64981 2.65950 0.51337 -0.012899 -0.034373 0.026983 20.91551 5.95414 1.80404 -0.025671 0.013350 0.037723 17.23393 5.95414 7.69356 0.025671 0.013350 -0.037723 7.51119 1.93119 7.63264 0.025671 -0.013350 -0.037723 11.19278 1.93119 1.74312 -0.025671 -0.013350 0.037723 20.09260 2.50334 5.31386 -0.000894 0.022106 -0.003186 18.05684 2.50334 4.18374 0.000894 0.022106 0.003186 8.33411 5.38200 4.12282 0.000894 -0.022106 0.003186 10.36986 5.38200 5.25294 -0.000894 -0.022106 -0.003186 20.13869 1.68835 6.66371 -0.008891 -0.003600 -0.026083 18.01075 1.68835 2.83388 0.008891 -0.003600 0.026083 8.28801 6.19699 2.77297 0.008891 0.003600 0.026083 10.41596 6.19699 6.60280 -0.008891 0.003600 -0.026083 3.62119 1.93466 3.09347 0.009514 0.025482 -0.013780 15.08278 1.93466 6.28230 -0.009514 0.025482 0.013780 24.80552 5.95068 6.34321 -0.009514 -0.025482 0.013780 13.34392 5.95068 3.15438 0.009514 -0.025482 -0.013780 22.15155 3.14073 2.84397 -0.004468 -0.006566 -0.018523 15.99789 3.14073 6.65362 0.004468 -0.006566 0.018523 6.27515 4.74461 6.59271 0.004468 0.006566 0.018523 12.42882 4.74461 2.78306 -0.004468 0.006566 -0.018523 13.04453 0.00000 7.66859 0.019407 0.000000 -0.019727 5.65944 0.00000 1.70718 -0.019407 0.000000 0.019727 12.08562 0.00000 8.94260 0.001266 0.000000 0.052581 6.61835 0.00000 0.43317 -0.001266 0.000000 -0.052581 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8877142883 eV energy without entropy= -690.8877142883 energy(sigma->0) = -690.88771429 d Force = 0.2819520E-02[ 0.185E-02, 0.379E-02] d Energy = 0.2812274E-02 0.725E-05 d Force =-0.7411931E+00[-0.747E+00,-0.735E+00] d Ewald = 0.4888141E+00-0.123E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002812 1 .order -0.002821 -0.003757 -0.001884 (g-gl).g = 0.101E-01 g.g = 0.993E-02 gl.gl = 0.107E-01 g(Force) = 0.979E-02 g(Stress)= 0.145E-03 ortho =-0.110E-05 gamma = 0.94475 trial = 0.37828 opt step = 0.75885 (harmonic = 0.75885) maximal distance =0.01083120 next E = -690.888671 (d E = -0.00377) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.5731764E-02 (-0.1134476E+00) number of electron 559.9999978 magnetization augmentation part 35.0509802 magnetization free energy = -0.677550369993E+03 energy without entropy= -0.677550369993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) :-0.2159028E-02 (-0.2688164E-02) number of electron 559.9999978 magnetization augmentation part 35.0575889 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9563 0.9563 free energy = -0.677552529022E+03 energy without entropy= -0.677552529022E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.1189102E-03 (-0.5038351E-04) number of electron 559.9999978 magnetization augmentation part 35.0585650 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4916 1.0676 1.9156 free energy = -0.677552410111E+03 energy without entropy= -0.677552410111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.4723610E-05 (-0.3644835E-04) number of electron 559.9999978 magnetization augmentation part 35.0573665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3899 2.2095 0.9801 0.9801 free energy = -0.677552405388E+03 energy without entropy= -0.677552405388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.6568094E-05 (-0.5753878E-05) number of electron 559.9999978 magnetization augmentation part 35.0573665 magnetization free energy = -0.677552411956E+03 energy without entropy= -0.677552411956E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7542 2 -34.7542 3 -34.5502 4 -34.5502 5 -34.4432 6 -34.4432 7 -34.4432 8 -34.4432 9 -38.0748 10 -38.5779 11 -38.3382 12 -38.3382 13 -38.4753 14 -38.4753 15 -38.4753 16 -38.4753 17 -94.6295 18 -94.6295 19 -94.6295 20 -94.6295 21 -94.5264 22 -94.5264 23 -94.5264 24 -94.5264 25 -93.5699 26 -93.5699 27 -93.0751 28 -93.0751 29 -92.9021 30 -92.9021 31 -92.9021 32 -92.9021 33 -74.2620 34 -74.2620 35 -74.2620 36 -74.2620 37 -74.3000 38 -74.3000 39 -74.3000 40 -74.3000 41 -74.1628 42 -74.1628 43 -74.1628 44 -74.1628 45 -74.1813 46 -74.1813 47 -74.1813 48 -74.1813 49 -74.2453 50 -74.2453 51 -74.2453 52 -74.2453 53 -74.1914 54 -74.1914 55 -74.1914 56 -74.1914 57 -74.2863 58 -74.2863 59 -74.2863 60 -74.2863 61 -73.8833 62 -73.8833 63 -73.8833 64 -73.8833 65 -74.7327 66 -74.7327 67 -74.0363 68 -74.0363 69 -74.6184 70 -74.6184 71 -74.6184 72 -74.6184 73 -74.4310 74 -74.4310 75 -74.4310 76 -74.4310 77 -74.8966 78 -74.8965 79 -74.8966 80 -74.8965 81 -74.6311 82 -74.6311 83 -74.6311 84 -74.6311 85 -74.6628 86 -74.6628 87 -38.2375 88 -38.2375 89 -38.6199 90 -38.6199 91 -37.3381 92 -37.3381 93 -38.0565 94 -38.0565 95 -37.7311 96 -37.7310 97 -37.7311 98 -37.7310 99 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8.28433 6.19596 2.77667 0.011635 0.002657 0.028172 10.41635 6.19596 6.59892 -0.011635 0.002657 -0.028172 3.61973 1.93609 3.09182 0.014792 0.011732 -0.011791 15.08095 1.93609 6.28376 -0.014792 0.011732 0.011791 24.80209 5.94874 6.34444 -0.014792 -0.011732 0.011791 13.34088 5.94874 3.15250 0.014792 -0.011732 -0.011791 22.14891 3.14243 2.84128 -0.001779 -0.004218 -0.016415 15.99406 3.14243 6.65567 0.001779 -0.004218 0.016415 6.27291 4.74240 6.59499 0.001779 0.004218 0.016415 12.42777 4.74240 2.78060 -0.001779 0.004218 -0.016415 13.04128 0.00000 7.66603 -0.003588 -0.000000 -0.010579 5.65940 0.00000 1.70956 0.003588 -0.000000 0.010579 12.08402 0.00000 8.94132 0.001389 -0.000000 0.082539 6.61666 0.00000 0.43426 -0.001389 -0.000000 -0.082539 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8886677232 eV energy without entropy= -690.8886677232 energy(sigma->0) = -690.88866772 d Force = 0.8854867E-03[-0.901E-04, 0.186E-02] d Energy = 0.9534349E-03-0.679E-04 d Force =-0.7579092E+00[-0.764E+00,-0.752E+00] d Ewald = 0.4800084E+00-0.124E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.5235222E-02 (-0.1268147E+00) number of electron 559.9999974 magnetization augmentation part 35.0517347 magnetization free energy = -0.677547170165E+03 energy without entropy= -0.677547170165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) :-0.2385273E-02 (-0.3019153E-02) number of electron 559.9999974 magnetization augmentation part 35.0606110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0026 1.0026 free energy = -0.677549555438E+03 energy without entropy= -0.677549555438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1906132E-03 (-0.6791601E-04) number of electron 559.9999974 magnetization augmentation part 35.0626576 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5215 1.0702 1.9728 free energy = -0.677549364825E+03 energy without entropy= -0.677549364825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) : 0.2381425E-04 (-0.4166701E-04) number of electron 559.9999974 magnetization augmentation part 35.0615010 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4432 2.3161 1.0067 1.0067 free energy = -0.677549341011E+03 energy without entropy= -0.677549341011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.8074101E-05 (-0.6979910E-05) number of electron 559.9999974 magnetization augmentation part 35.0615010 magnetization free energy = -0.677549349085E+03 energy without entropy= -0.677549349085E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7562 2 -34.7562 3 -34.5512 4 -34.5512 5 -34.4422 6 -34.4422 7 -34.4422 8 -34.4422 9 -38.0737 10 -38.5696 11 -38.3379 12 -38.3379 13 -38.4678 14 -38.4678 15 -38.4678 16 -38.4678 17 -94.6294 18 -94.6294 19 -94.6294 20 -94.6294 21 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6.59375 -0.005030 0.011062 -0.022961 3.61814 1.93764 3.08969 0.020536 0.000138 -0.008336 15.07773 1.93764 6.28420 -0.020536 0.000138 0.008336 24.79683 5.94649 6.34396 -0.020536 -0.000138 0.008336 13.33725 5.94649 3.14945 0.020536 -0.000138 -0.008336 22.14501 3.14396 2.83671 0.002228 -0.001980 -0.012981 15.98906 3.14396 6.65669 -0.002228 -0.001980 0.012981 6.26996 4.74017 6.59694 -0.002228 0.001980 0.012981 12.42591 4.74017 2.77696 0.002228 0.001980 -0.012981 13.03684 0.00000 7.66225 -0.016289 -0.000000 -0.003463 5.65902 0.00000 1.71165 0.016289 -0.000000 0.003463 12.08125 0.00000 8.94038 0.003748 -0.000000 0.025709 6.61462 0.00000 0.43352 -0.003748 -0.000000 -0.025709 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8911875123 eV energy without entropy= -690.8911875123 energy(sigma->0) = -690.89118751 d Force = 0.2441593E-02[ 0.130E-02, 0.358E-02] d Energy = 0.2519789E-02-0.782E-04 d Force =-0.3426806E+01[-0.343E+01,-0.342E+01] d Ewald =-0.1629030E+01-0.180E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002520 1 .order -0.002525 -0.003785 -0.001265 (g-gl).g = 0.111E-01 g.g = 0.112E-01 gl.gl = 0.993E-02 g(Force) = 0.109E-01 g(Stress)= 0.321E-03 ortho = 0.242E-04 gamma = 1.11514 trial = 0.33719 opt step = 0.50637 (harmonic = 0.50637) maximal distance =0.00851527 next E = -690.891510 (d E = -0.00284) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.3039319E-02 (-0.3195988E-01) number of electron 559.9999973 magnetization augmentation part 35.0580368 magnetization free energy = -0.677546301692E+03 energy without entropy= -0.677546301692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) :-0.6116659E-03 (-0.7669375E-03) number of electron 559.9999973 magnetization augmentation part 35.0623774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0148 1.0148 free energy = -0.677546913358E+03 energy without entropy= -0.677546913358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.4645899E-04 (-0.1688579E-04) number of electron 559.9999973 magnetization augmentation part 35.0633868 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5290 1.0657 1.9923 free energy = -0.677546866899E+03 energy without entropy= -0.677546866899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) : 0.4996531E-05 (-0.1026402E-04) number of electron 559.9999973 magnetization augmentation part 35.0628141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4519 2.3339 1.0109 1.0109 free energy = -0.677546861903E+03 energy without entropy= -0.677546861903E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.2555687E-05 (-0.1721069E-05) number of electron 559.9999973 magnetization augmentation part 35.0628141 magnetization free energy = -0.677546864458E+03 energy without entropy= -0.677546864458E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test 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----------------------------------------------------------------------------------- 13.26556 0.00000 4.04634 0.001037 0.000000 0.001842 5.42789 0.00000 5.32671 -0.001037 0.000000 -0.001842 3.01542 0.00000 8.57815 0.014631 0.000000 -0.002828 15.67803 0.00000 0.79490 -0.014631 0.000000 0.002828 22.60778 4.96843 7.93762 0.001089 -0.000487 0.005749 15.52183 4.96843 1.55401 -0.001089 -0.000487 -0.005749 5.80375 2.91535 1.49472 -0.001089 0.000487 -0.005749 12.88970 2.91535 7.87833 0.001089 0.000487 0.005749 9.34673 0.00000 4.68653 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.48769 3.94189 4.65688 0.000000 0.000000 -0.000000 14.20577 3.94189 4.71617 0.000000 0.000000 -0.000000 19.28153 3.99199 2.43512 -0.005607 0.006452 -0.004420 18.84808 3.99199 7.05651 0.005607 0.006452 0.004420 9.13000 3.89178 6.99722 0.005607 -0.006452 0.004420 9.56346 3.89178 2.37583 -0.005607 -0.006452 -0.004420 20.94686 5.25537 4.90289 -0.033228 -0.048815 0.025536 17.18275 5.25537 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4.09077 4.07139 0.002196 0.034374 0.007113 17.59844 4.09077 5.42024 -0.002196 0.034374 -0.007113 7.88036 3.79301 5.36095 -0.002196 -0.034374 -0.007113 10.81309 3.79301 4.01210 0.002196 -0.034374 0.007113 20.38066 5.10893 6.25741 0.018055 0.013429 -0.031515 17.74894 5.10893 3.23422 -0.018055 0.013429 0.031515 8.03087 2.77485 3.17493 -0.018055 -0.013429 0.031515 10.66259 2.77485 6.19812 0.018055 -0.013429 -0.031515 20.50728 6.51060 4.25957 0.047233 -0.020605 0.023068 17.62233 6.51060 5.23206 -0.047233 -0.020605 -0.023068 7.90425 1.37318 5.17277 -0.047233 0.020605 -0.023068 10.78920 1.37318 4.20028 0.047233 0.020605 0.023068 20.09700 1.42288 8.88598 0.021343 0.004876 -0.006813 18.03261 1.42288 0.60565 -0.021343 0.004876 0.006813 8.31453 6.46090 0.54636 -0.021343 -0.004876 0.006813 10.37892 6.46090 8.82669 0.021343 -0.004876 -0.006813 20.82700 2.83810 1.62773 -0.008408 -0.010895 -0.008022 17.30261 2.83810 7.86390 0.008408 -0.010895 0.008022 7.58453 5.04568 7.80461 0.008408 0.010895 0.008022 11.10892 5.04568 1.56844 -0.008408 0.010895 -0.008022 22.43348 5.31264 5.00521 -0.023609 0.046855 -0.005212 15.69613 5.31264 4.48642 0.023609 0.046855 0.005212 5.97805 2.57114 4.42713 0.023609 -0.046855 0.005212 12.71540 2.57114 4.94592 -0.023609 -0.046855 -0.005212 3.37598 2.68314 0.10657 0.059101 -0.031362 0.002476 15.31747 2.68314 9.26648 -0.059101 -0.031362 -0.002476 25.03555 5.20064 9.32577 -0.059101 0.031362 -0.002476 13.09406 5.20064 0.16586 0.059101 0.031362 0.002476 0.63869 0.00000 1.97016 0.023713 0.000000 0.055593 18.05476 0.00000 7.40290 -0.023713 0.000000 -0.055593 9.81644 0.00000 6.64283 0.002215 0.000000 0.003952 8.87701 0.00000 2.73023 -0.002215 0.000000 -0.003952 3.50713 2.75853 6.04911 0.007523 -0.016356 0.021124 15.18633 2.75853 3.32394 -0.007523 -0.016356 -0.021124 24.90440 5.12525 3.38323 -0.007523 0.016356 -0.021124 13.22520 5.12525 6.10840 0.007523 0.016356 0.021124 20.05660 5.61783 1.42472 -0.023193 0.025895 0.019975 18.07301 5.61783 8.06690 0.023193 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----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8914972413 eV energy without entropy= -690.8914972413 energy(sigma->0) = -690.89149724 d Force = 0.3593090E-03[ 0.642E-04, 0.654E-03] d Energy = 0.3097290E-03 0.496E-04 d Force =-0.1723278E+01[-0.172E+01,-0.172E+01] d Ewald =-0.8216456E+00-0.902E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.2139443E-02 (-0.9385419E-01) number of electron 559.9999971 magnetization augmentation part 35.0628749 magnetization free energy = -0.677544722460E+03 energy without entropy= -0.677544722460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) :-0.1879963E-02 (-0.2133963E-02) number of electron 559.9999971 magnetization augmentation part 35.0660259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9243 0.9243 free energy = -0.677546602422E+03 energy without entropy= -0.677546602422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.9605170E-04 (-0.3701866E-04) number of electron 559.9999971 magnetization augmentation part 35.0670183 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5150 1.0338 1.9962 free energy = -0.677546506371E+03 energy without entropy= -0.677546506371E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.1401291E-04 (-0.3169592E-04) number of electron 559.9999971 magnetization augmentation part 35.0670152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 2.2603 0.9593 0.9593 free energy = -0.677546492358E+03 energy without entropy= -0.677546492358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8448 total energy-change (2. order) :-0.3841771E-05 (-0.5098042E-05) number of electron 559.9999971 magnetization augmentation part 35.0670152 magnetization free energy = -0.677546496200E+03 energy without entropy= -0.677546496200E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7554 2 -34.7554 3 -34.5496 4 -34.5496 5 -34.4404 6 -34.4404 7 -34.4404 8 -34.4404 9 -38.0714 10 -38.5644 11 -38.3397 12 -38.3397 13 -38.4649 14 -38.4649 15 -38.4649 16 -38.4649 17 -94.6264 18 -94.6264 19 -94.6264 20 -94.6264 21 -94.5184 22 -94.5184 23 -94.5184 24 -94.5184 25 -93.5681 26 -93.5681 27 -93.0748 28 -93.0748 29 -92.9033 30 -92.9033 31 -92.9033 32 -92.9033 33 -74.2595 34 -74.2595 35 -74.2595 36 -74.2595 37 -74.2931 38 -74.2931 39 -74.2931 40 -74.2931 41 -74.1481 42 -74.1481 43 -74.1481 44 -74.1481 45 -74.1847 46 -74.1847 47 -74.1847 48 -74.1847 49 -74.2339 50 -74.2339 51 -74.2339 52 -74.2339 53 -74.1825 54 -74.1825 55 -74.1825 56 -74.1825 57 -74.2929 58 -74.2929 59 -74.2929 60 -74.2929 61 -73.8842 62 -73.8842 63 -73.8842 64 -73.8842 65 -74.7241 66 -74.7241 67 -74.0292 68 -74.0292 69 -74.6201 70 -74.6201 71 -74.6201 72 -74.6201 73 -74.4260 74 -74.4261 75 -74.4260 76 -74.4261 77 -74.8867 78 -74.8867 79 -74.8867 80 -74.8867 81 -74.6310 82 -74.6310 83 -74.6310 84 -74.6310 85 -74.6587 86 -74.6587 87 -38.2256 88 -38.2256 89 -38.6018 90 -38.6018 91 -37.3414 92 -37.3414 93 -38.0659 94 -38.0659 95 -37.7362 96 -37.7362 97 -37.7362 98 -37.7362 99 -38.1446 100 -38.1448 101 -38.1446 102 -38.1448 103 -37.9706 104 -37.9706 105 -37.9706 106 -37.9706 107 -37.8097 108 -37.8098 109 -37.8097 110 -37.8098 111 -38.4164 112 -38.4164 113 -38.4164 114 -38.4164 115 -38.4750 116 -38.4749 117 -38.4750 118 -38.4749 119 -38.1242 120 -38.1243 121 -38.1242 122 -38.1243 123 -37.9184 124 -37.9184 125 -37.9184 126 -37.9184 127 -38.1797 128 -38.1797 129 -38.2671 130 -38.2671 E-fermi : 0.1514 XC(G=0): -8.9091 alpha+bet : -8.3049 Fermi energy: 0.1513720650 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4962 2.00000 2 -27.4962 2.00000 3 -27.3084 2.00000 4 -27.3082 2.00000 5 -27.1900 2.00000 6 -27.1899 2.00000 7 -27.1840 2.00000 8 -27.1837 2.00000 9 -23.1741 2.00000 10 -23.1626 2.00000 11 -23.1038 2.00000 12 -23.1005 2.00000 13 -23.0259 2.00000 14 -23.0200 2.00000 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2.52198 4.18120 -0.006056 0.021806 0.020526 8.32951 5.36186 4.12317 -0.006056 -0.021806 0.020526 10.36150 5.36186 5.24692 0.006056 -0.021806 -0.020526 20.13277 1.68974 6.64351 0.001468 -0.017949 -0.020258 17.99309 1.68974 2.84263 -0.001468 -0.017949 0.020258 8.27566 6.19410 2.78461 -0.001468 0.017949 0.020258 10.41534 6.19410 6.58549 0.001468 0.017949 -0.020258 3.61667 1.93980 3.08632 0.026107 0.012328 -0.002372 15.07433 1.93980 6.28377 -0.026107 0.012328 0.002372 24.79176 5.94404 6.34179 -0.026107 -0.012328 0.002372 13.33410 5.94404 3.14435 0.026107 -0.012328 -0.002372 22.14215 3.14627 2.82909 0.005581 0.002972 -0.009736 15.98371 3.14627 6.65705 -0.005581 0.002972 0.009736 6.26628 4.73757 6.59903 -0.005581 -0.002972 0.009736 12.42472 4.73757 2.77106 0.005581 -0.002972 -0.009736 13.03153 0.00000 7.65602 -0.015195 0.000000 0.005064 5.65947 0.00000 1.71407 0.015195 0.000000 -0.005064 12.07851 0.00000 8.93788 0.010670 0.000000 -0.010553 6.61250 0.00000 0.43221 -0.010670 0.000000 0.010553 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8940410246 eV energy without entropy= -690.8940410246 energy(sigma->0) = -690.89404102 d Force = 0.2486679E-02[ 0.192E-02, 0.306E-02] d Energy = 0.2543783E-02-0.571E-04 d Force =-0.3783528E+01[-0.378E+01,-0.378E+01] d Ewald =-0.3149613E+01-0.634E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002544 1 .order -0.002526 -0.003129 -0.001924 (g-gl).g = 0.862E-02 g.g = 0.851E-02 gl.gl = 0.112E-01 g(Force) = 0.795E-02 g(Stress)= 0.560E-03 ortho =-0.998E-04 gamma = 0.76981 trial = 0.37102 opt step = 0.96359 (harmonic = 0.96359) maximal distance =0.01343581 next E = -690.895560 (d E = -0.00406) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.7598113E-02 (-0.2392849E+00) number of electron 559.9999968 magnetization augmentation part 35.0672498 magnetization free energy = -0.677538894244E+03 energy without entropy= -0.677538894244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) :-0.4801204E-02 (-0.5453258E-02) number of electron 559.9999968 magnetization augmentation part 35.0723629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9269 0.9269 free energy = -0.677543695448E+03 energy without entropy= -0.677543695448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.2433434E-03 (-0.9389597E-04) number of electron 559.9999968 magnetization augmentation part 35.0739047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5201 1.0323 2.0080 free energy = -0.677543452105E+03 energy without entropy= -0.677543452105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.3440728E-04 (-0.8139284E-04) number of electron 559.9999968 magnetization augmentation part 35.0738736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 2.2670 0.9595 0.9595 free energy = -0.677543417697E+03 energy without entropy= -0.677543417697E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) :-0.8861272E-05 (-0.1313350E-04) number of electron 559.9999968 magnetization augmentation part 35.0733203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3593 2.4229 1.1052 1.1052 0.8040 free energy = -0.677543426559E+03 energy without entropy= -0.677543426559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) :-0.1076383E-05 (-0.2682219E-05) number of electron 559.9999968 magnetization augmentation part 35.0733203 magnetization free energy = -0.677543427635E+03 energy without entropy= -0.677543427635E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7501 2 -34.7501 3 -34.5459 4 -34.5459 5 -34.4371 6 -34.4371 7 -34.4371 8 -34.4371 9 -38.0674 10 -38.5663 11 -38.3412 12 -38.3412 13 -38.4683 14 -38.4683 15 -38.4683 16 -38.4683 17 -94.6229 18 -94.6229 19 -94.6229 20 -94.6229 21 -94.5189 22 -94.5188 23 -94.5189 24 -94.5188 25 -93.5662 26 -93.5662 27 -93.0756 28 -93.0756 29 -92.8997 30 -92.8997 31 -92.8997 32 -92.8997 33 -74.2672 34 -74.2672 35 -74.2672 36 -74.2672 37 -74.2981 38 -74.2982 39 -74.2981 40 -74.2982 41 -74.1504 42 -74.1504 43 -74.1504 44 -74.1504 45 -74.1753 46 -74.1753 47 -74.1753 48 -74.1753 49 -74.2312 50 -74.2312 51 -74.2312 52 -74.2312 53 -74.1935 54 -74.1935 55 -74.1935 56 -74.1935 57 -74.2864 58 -74.2864 59 -74.2864 60 -74.2864 61 -73.8724 62 -73.8724 63 -73.8724 64 -73.8724 65 -74.7268 66 -74.7268 67 -74.0244 68 -74.0244 69 -74.6221 70 -74.6221 71 -74.6221 72 -74.6221 73 -74.4279 74 -74.4279 75 -74.4279 76 -74.4279 77 -74.8853 78 -74.8853 79 -74.8853 80 -74.8853 81 -74.6326 82 -74.6326 83 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-53.94584 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.58135 -14.34267 -13.81928 -0.00000 0.00000 0.21485 ------------------------------------------------------------------------------------- Total 1.26069 1.34932 0.89898 0.00000 0.00000 -0.08504 in kB 1.42410 1.52421 1.01550 0.00000 0.00000 -0.09607 external pressure = 1.32 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1418.34 direct lattice vectors reciprocal lattice vectors 19.432779417 0.000000000 0.112015162 0.051435550 -0.063419998 0.004144974 9.716389709 7.883948590 0.056007581 0.000000000 0.126839995 0.000000000 -0.745688523 0.000000000 9.253350624 -0.000622646 0.000000000 0.108018786 length of vectors 19.433102256 12.512713982 9.283347949 0.081761193 0.126839995 0.108020580 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.020134 -0.000000 0.022937 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8955786379 eV energy without entropy= -690.8955786379 energy(sigma->0) = -690.89557864 d Force = 0.1603286E-02[ 0.147E-03, 0.306E-02] d Energy = 0.1537613E-02 0.657E-04 d Force =-0.6044326E+01[-0.605E+01,-0.604E+01] d Ewald =-0.5032422E+01-0.101E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1953750E-02 (-0.5122662E-01) number of electron 559.9999969 magnetization augmentation part 35.0744287 magnetization free energy = -0.677545380309E+03 energy without entropy= -0.677545380309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) :-0.1018689E-02 (-0.1175555E-02) number of electron 559.9999969 magnetization augmentation part 35.0707938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9438 0.9438 free energy = -0.677546398997E+03 energy without entropy= -0.677546398997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.5401057E-04 (-0.2048099E-04) number of electron 559.9999969 magnetization augmentation part 35.0696740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5388 1.0377 2.0400 free energy = -0.677546344987E+03 energy without entropy= -0.677546344987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.6973154E-05 (-0.1632355E-04) number of electron 559.9999969 magnetization augmentation part 35.0698386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4165 2.2681 0.9908 0.9908 free energy = -0.677546338014E+03 energy without entropy= -0.677546338014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7680 total energy-change (2. order) :-0.7148265E-06 (-0.2634487E-05) number of electron 559.9999969 magnetization augmentation part 35.0698386 magnetization free energy = -0.677546338729E+03 energy without entropy= -0.677546338729E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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4.57832 -0.013336 0.029035 0.002924 7.46202 2.62860 4.52330 -0.013336 -0.029035 0.002924 11.22464 2.62860 4.84027 0.013336 -0.029035 -0.002924 16.77791 2.69060 9.24174 -0.056784 -0.026428 0.017793 21.34207 2.69060 0.23186 0.056784 -0.026428 -0.017793 11.62541 5.19405 0.17684 0.056784 0.026428 -0.017793 7.06125 5.19405 9.18673 -0.056784 0.026428 0.017793 3.81164 0.00000 2.47063 0.015426 0.000000 0.012538 14.87503 0.00000 6.89294 -0.015426 0.000000 -0.012538 2.20075 0.00000 5.58650 -0.029844 0.000000 -0.006257 16.48591 0.00000 3.77707 0.029844 0.000000 0.006257 22.93486 6.13682 1.48324 -0.002599 0.000074 0.016525 15.18512 6.13682 7.99036 0.002599 0.000074 -0.016525 5.46846 1.74783 7.93535 0.002599 -0.000074 -0.016525 13.21820 1.74783 1.42823 -0.002599 -0.000074 0.016525 20.08605 3.84319 8.67275 -0.004636 0.027979 0.000385 18.03393 3.84319 0.80085 0.004636 0.027979 -0.000385 8.31727 4.04147 0.74584 0.004636 -0.027979 -0.000385 10.36939 4.04147 8.61773 -0.004636 -0.027979 0.000385 20.52506 4.09292 4.06362 -0.010759 -0.022421 -0.002871 17.59491 4.09292 5.40998 0.010759 -0.022421 0.002871 7.87825 3.79173 5.35497 0.010759 0.022421 0.002871 10.80841 3.79173 4.00860 -0.010759 0.022421 -0.002871 20.37667 5.11264 6.24975 -0.010674 -0.018427 0.001956 17.74331 5.11264 3.22386 0.010674 -0.018427 -0.001956 8.02665 2.77202 3.16884 0.010674 0.018427 -0.001956 10.66001 2.77202 6.19473 -0.010674 0.018427 0.001956 20.50318 6.51053 4.25100 0.008371 0.022727 0.010123 17.61680 6.51053 5.22261 -0.008371 0.022727 -0.010123 7.90014 1.37413 5.16759 -0.008371 -0.022727 -0.010123 10.78652 1.37413 4.19598 0.008371 -0.022727 0.010123 20.08915 1.42487 8.87683 -0.005705 -0.030805 -0.019773 18.03083 1.42487 0.59678 0.005705 -0.030805 0.019773 8.31417 6.45978 0.54176 0.005705 0.030805 0.019773 10.37249 6.45978 8.82181 -0.005705 0.030805 -0.019773 20.82480 2.83850 1.61827 -0.028695 0.012135 0.032813 17.29517 2.83850 7.85533 0.028695 0.012135 -0.032813 7.57851 5.04616 7.80032 0.028695 -0.012135 -0.032813 11.10815 5.04616 1.56326 -0.028695 -0.012135 0.032813 22.42783 5.31604 4.99442 0.010282 0.006070 0.009380 15.69215 5.31604 4.47918 -0.010282 0.006070 -0.009380 5.97549 2.56861 4.42417 -0.010282 -0.006070 -0.009380 12.71117 2.56861 4.93941 0.010282 -0.006070 0.009380 3.37603 2.68208 0.10419 -0.012559 -0.005201 0.006797 15.31063 2.68208 9.25938 0.012559 -0.005201 -0.006797 25.02729 5.20257 9.31440 0.012559 0.005201 -0.006797 13.09268 5.20257 0.15920 -0.012559 0.005201 0.006797 0.63942 0.00000 1.97068 -0.005460 0.000000 -0.026776 18.04724 0.00000 7.39289 0.005460 0.000000 0.026776 9.80703 0.00000 6.64051 0.004364 0.000000 0.002197 8.87963 0.00000 2.72306 -0.004364 0.000000 -0.002197 3.49705 2.75596 6.04133 -0.012839 0.048693 -0.023923 15.18961 2.75596 3.32225 0.012839 0.048693 0.023923 24.90627 5.12869 3.37726 0.012839 -0.048693 0.023923 13.21370 5.12869 6.09634 -0.012839 -0.048693 -0.023923 20.05680 5.61765 1.41815 -0.042093 0.024585 0.039149 18.06317 5.61765 8.05545 0.042093 0.024585 -0.039149 8.34652 2.26700 8.00044 0.042093 -0.024585 -0.039149 10.34014 2.26700 1.36314 -0.042093 -0.024585 0.039149 19.58071 2.31365 6.11434 -0.009908 0.001948 0.010819 18.53927 2.31365 3.35927 0.009908 0.001948 -0.010819 8.82261 5.57100 3.30425 0.009908 -0.001948 -0.010819 9.86405 5.57100 6.05932 -0.009908 -0.001948 0.010819 3.55656 2.92925 3.16300 -0.009292 -0.030582 -0.022288 15.13010 2.92925 6.20057 0.009292 -0.030582 0.022288 24.84676 4.95541 6.25558 0.009292 0.030582 0.022288 13.27321 4.95541 3.21802 -0.009292 0.030582 -0.022288 12.07993 0.00000 7.95115 -0.000879 0.000000 0.036440 6.60673 0.00000 1.41242 0.000879 0.000000 -0.036440 1.59188 0.00000 2.20832 0.026883 0.000000 0.024567 17.09478 0.00000 7.15526 -0.026883 0.000000 -0.024567 0.14247 0.00000 2.80509 -0.001424 0.000000 0.029549 18.54419 0.00000 6.55848 0.001424 0.000000 -0.029549 10.68138 0.00000 7.10791 0.020287 0.000000 0.018438 8.00528 0.00000 2.25566 -0.020287 0.000000 -0.018438 9.12323 0.00000 7.32747 -0.015406 0.000000 0.015810 9.56343 0.00000 2.03610 0.015406 0.000000 -0.015810 4.13390 2.43155 6.74984 0.018291 -0.029063 0.007275 14.55276 2.43155 2.61373 -0.018291 -0.029063 -0.007275 24.26942 5.45310 2.66874 -0.018291 0.029063 -0.007275 13.85056 5.45310 6.80486 0.018291 0.029063 0.007275 3.00077 1.94666 5.76097 -0.020158 -0.026901 -0.011432 15.68589 1.94666 3.60260 0.020158 -0.026901 0.011432 25.40255 5.93800 3.65761 0.020158 0.026901 0.011432 12.71742 5.93800 5.81599 -0.020158 0.026901 -0.011432 20.36908 5.22511 0.56607 -0.005275 0.023788 -0.013709 17.75089 5.22511 8.90754 0.005275 0.023788 0.013709 8.03424 2.65955 8.85252 0.005275 -0.023788 0.013709 10.65242 2.65955 0.51105 -0.005275 -0.023788 -0.013709 20.90969 5.94178 1.80480 -0.027829 0.020936 0.016786 17.21029 5.94178 7.66880 0.027829 0.020936 -0.016786 7.49363 1.94287 7.61379 0.027829 -0.020936 -0.016786 11.19303 1.94287 1.74979 -0.027829 -0.020936 0.016786 20.07496 2.53457 5.29626 0.013096 0.018069 -0.032827 18.04501 2.53457 4.17734 -0.013096 0.018069 0.032827 8.32836 5.35009 4.12233 -0.013096 -0.018069 0.032827 10.35830 5.35009 5.24125 0.013096 -0.018069 -0.032827 20.13319 1.69025 6.62732 0.005042 -0.019632 -0.022657 17.98679 1.69025 2.84628 -0.005042 -0.019632 0.022657 8.27013 6.19440 2.79126 -0.005042 0.019632 0.022657 10.41653 6.19440 6.57231 0.005042 0.019632 -0.022657 3.61560 1.94353 3.08111 0.031194 0.035335 0.005008 15.07106 1.94353 6.28246 -0.031194 0.035335 -0.005008 24.78772 5.94113 6.33748 -0.031194 -0.035335 -0.005008 13.33225 5.94113 3.13612 0.031194 -0.035335 0.005008 22.14181 3.15023 2.81656 0.004514 0.009913 -0.008225 15.97816 3.15023 6.65704 -0.004514 0.009913 0.008225 6.26150 4.73442 6.60203 -0.004514 -0.009913 0.008225 12.42516 4.73442 2.76155 0.004514 -0.009913 -0.008225 13.02524 0.00000 7.64632 -0.003627 0.000000 0.018736 5.66142 0.00000 1.71726 0.003627 0.000000 -0.018736 12.07638 0.00000 8.93337 0.024133 0.000000 -0.001490 6.61028 0.00000 0.43020 -0.024133 0.000000 0.001490 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8976214601 eV energy without entropy= -690.8976214601 energy(sigma->0) = -690.89762146 d Force = 0.1872047E-02[ 0.156E-02, 0.219E-02] d Energy = 0.2042822E-02-0.171E-03 d Force =-0.4598961E+00[-0.460E+00,-0.460E+00] d Ewald =-0.1562122E+01 0.110E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002043 1 .order -0.002024 -0.002370 -0.001677 (g-gl).g = 0.142E-01 g.g = 0.143E-01 gl.gl = 0.851E-02 g(Force) = 0.128E-01 g(Stress)= 0.157E-02 ortho =-0.254E-04 gamma = 1.67345 trial = 0.16590 opt step = 0.56711 (harmonic = 0.56711) maximal distance =0.01387758 next E = -690.899630 (d E = -0.00405) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1288711E-02 (-0.2990935E+00) number of electron 559.9999968 magnetization augmentation part 35.0731276 magnetization free energy = -0.677545049302E+03 energy without entropy= -0.677545049302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) :-0.5902828E-02 (-0.6829113E-02) number of electron 559.9999968 magnetization augmentation part 35.0646144 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9394 0.9394 free energy = -0.677550952130E+03 energy without entropy= -0.677550952130E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.3371212E-03 (-0.1191088E-03) number of electron 559.9999968 magnetization augmentation part 35.0618554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5337 1.0375 2.0299 free energy = -0.677550615009E+03 energy without entropy= -0.677550615009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.5125997E-04 (-0.9752756E-04) number of electron 559.9999968 magnetization augmentation part 35.0621784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4133 2.2610 0.9894 0.9894 free energy = -0.677550563749E+03 energy without entropy= -0.677550563749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.6650531E-05 (-0.1605787E-04) number of electron 559.9999968 magnetization augmentation part 35.0627514 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3750 2.4276 0.7975 1.1374 1.1374 free energy = -0.677550570400E+03 energy without entropy= -0.677550570400E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6944 total energy-change (2. order) : 0.1611494E-05 (-0.2626273E-05) number of electron 559.9999968 magnetization augmentation part 35.0627514 magnetization free energy = -0.677550568788E+03 energy without entropy= -0.677550568788E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7503 2 -34.7503 3 -34.5549 4 -34.5549 5 -34.4458 6 -34.4458 7 -34.4458 8 -34.4458 9 -38.0735 10 -38.5661 11 -38.3510 12 -38.3510 13 -38.4646 14 -38.4646 15 -38.4646 16 -38.4646 17 -94.6224 18 -94.6224 19 -94.6224 20 -94.6224 21 -94.5259 22 -94.5258 23 -94.5259 24 -94.5258 25 -93.5667 26 -93.5667 27 -93.0859 28 -93.0859 29 -92.9054 30 -92.9054 31 -92.9054 32 -92.9054 33 -74.2673 34 -74.2673 35 -74.2673 36 -74.2673 37 -74.2987 38 -74.2987 39 -74.2987 40 -74.2987 41 -74.1566 42 -74.1566 43 -74.1566 44 -74.1566 45 -74.1737 46 -74.1737 47 -74.1737 48 -74.1737 49 -74.2273 50 -74.2273 51 -74.2273 52 -74.2273 53 -74.1873 54 -74.1872 55 -74.1873 56 -74.1872 57 -74.2828 58 -74.2828 59 -74.2828 60 -74.2828 61 -73.9007 62 -73.9007 63 -73.9007 64 -73.9007 65 -74.7233 66 -74.7233 67 -74.0196 68 -74.0196 69 -74.6240 70 -74.6240 71 -74.6240 72 -74.6240 73 -74.4298 74 -74.4298 75 -74.4298 76 -74.4298 77 -74.8730 78 -74.8730 79 -74.8730 80 -74.8730 81 -74.6381 82 -74.6381 83 -74.6381 84 -74.6381 85 -74.6699 86 -74.6699 87 -38.2305 88 -38.2305 89 -38.6104 90 -38.6104 91 -37.3223 92 -37.3223 93 -38.0424 94 -38.0424 95 -37.7492 96 -37.7492 97 -37.7492 98 -37.7492 99 -38.1406 100 -38.1406 101 -38.1406 102 -38.1406 103 -37.9598 104 -37.9598 105 -37.9598 106 -37.9598 107 -37.8188 108 -37.8189 109 -37.8188 110 -37.8189 111 -38.3866 112 -38.3867 113 -38.3866 114 -38.3867 115 -38.4645 116 -38.4644 117 -38.4645 118 -38.4644 119 -38.1271 120 -38.1271 121 -38.1271 122 -38.1271 123 -37.9231 124 -37.9231 125 -37.9231 126 -37.9231 127 -38.1916 128 -38.1916 129 -38.2997 130 -38.2997 E-fermi : 0.1434 XC(G=0): -8.9080 alpha+bet : -8.3027 Fermi energy: 0.1434084063 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4912 2.00000 2 -27.4912 2.00000 3 -27.3135 2.00000 4 -27.3134 2.00000 5 -27.1958 2.00000 6 -27.1956 2.00000 7 -27.1897 2.00000 8 -27.1894 2.00000 9 -23.1791 2.00000 10 -23.1677 2.00000 11 -23.1088 2.00000 12 -23.1054 2.00000 13 -23.0228 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-53.62414 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.61156 -14.34721 -13.81724 -0.00000 0.00000 0.22055 ------------------------------------------------------------------------------------- Total 0.63694 0.41231 -0.25922 0.00000 0.00000 0.47635 in kB 0.71918 0.46555 -0.29269 0.00000 0.00000 0.53786 external pressure = 0.30 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1418.97 direct lattice vectors reciprocal lattice vectors 19.434611857 0.000000000 0.105230394 0.051432051 -0.063400626 0.004162767 9.717305928 7.886357408 0.052615197 0.000000000 0.126801253 0.000000000 -0.748993334 0.000000000 9.254005178 -0.000584851 0.000000000 0.108013982 length of vectors 19.434896744 12.514928527 9.284266414 0.081744871 0.126801253 0.108015566 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.8997116096 eV energy without entropy= -690.8997116096 energy(sigma->0) = -690.89971161 d Force = 0.1954984E-02[ 0.141E-03, 0.377E-02] d Energy = 0.2090149E-02-0.135E-03 d Force =-0.1114996E+01[-0.112E+01,-0.111E+01] d Ewald =-0.3780272E+01 0.267E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) :-0.2805190E-02 (-0.4394615E-01) number of electron 559.9999967 magnetization augmentation part 35.0655706 magnetization free energy = -0.677553375589E+03 energy without entropy= -0.677553375589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.8245552E-03 (-0.1005456E-02) number of electron 559.9999967 magnetization augmentation part 35.0604045 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9693 0.9693 free energy = -0.677554200145E+03 energy without entropy= -0.677554200145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.5496543E-04 (-0.1989751E-04) number of electron 559.9999967 magnetization augmentation part 35.0587800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 1.0678 1.9285 free energy = -0.677554145179E+03 energy without entropy= -0.677554145179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.8477386E-05 (-0.1243010E-04) number of electron 559.9999967 magnetization augmentation part 35.0594080 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4267 2.2494 1.0154 1.0154 free energy = -0.677554136702E+03 energy without entropy= -0.677554136702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7680 total energy-change (2. order) :-0.8620045E-06 (-0.2132780E-05) number of electron 559.9999967 magnetization augmentation part 35.0594080 magnetization free energy = -0.677554137564E+03 energy without entropy= -0.677554137564E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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----------------------------------------------------------------------------------- 13.26584 0.00000 4.02222 -0.002354 -0.000000 0.026932 5.42090 0.00000 5.33609 0.002354 -0.000000 -0.026932 3.00697 0.00000 8.57783 0.012937 -0.000000 0.003556 15.67978 0.00000 0.78048 -0.012937 -0.000000 -0.003556 22.60286 4.96818 7.91805 -0.005888 -0.001050 0.022394 15.52009 4.96818 1.54466 0.005888 -0.001050 -0.022394 5.80199 2.91907 1.49246 0.005888 0.001050 -0.022394 12.88476 2.91907 7.86585 -0.005888 0.001050 0.022394 9.34337 0.00000 4.67916 0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 -0.000000 4.48432 3.94363 4.65306 0.000000 -0.000000 -0.000000 14.20242 3.94363 4.70525 0.000000 -0.000000 -0.000000 19.27893 3.99041 2.41762 0.005159 0.035404 0.018508 18.84402 3.99041 7.04508 -0.005159 0.035404 -0.018508 9.12592 3.89684 6.99288 -0.005159 -0.035404 -0.018508 9.56083 3.89684 2.36543 0.005159 -0.035404 0.018508 20.94320 5.25877 4.89075 0.010980 0.011081 -0.011919 17.17975 5.25877 4.57195 -0.010980 0.011081 0.011919 7.46165 2.62848 4.51976 -0.010980 -0.011081 0.011919 11.22510 2.62848 4.83856 0.010980 -0.011081 -0.011919 16.77720 2.69149 9.23747 0.024051 -0.015006 -0.001157 21.34575 2.69149 0.22523 -0.024051 -0.015006 0.001157 11.62765 5.19576 0.17304 -0.024051 0.015006 0.001157 7.05910 5.19576 9.18528 0.024051 0.015006 -0.001157 3.81163 0.00000 2.47402 0.024701 -0.000000 0.008395 14.87512 0.00000 6.88429 -0.024701 -0.000000 -0.008395 2.19215 0.00000 5.58748 -0.022645 -0.000000 -0.005674 16.49460 0.00000 3.77083 0.022645 -0.000000 0.005674 22.94213 6.13470 1.47946 -0.005220 0.003913 0.007929 15.18082 6.13470 7.98325 0.005220 0.003913 -0.007929 5.46272 1.75255 7.93105 0.005220 -0.003913 -0.007929 13.22403 1.75255 1.42726 -0.005220 -0.003913 0.007929 20.08535 3.84532 8.66666 0.035799 -0.011067 0.043466 18.03760 3.84532 0.79605 -0.035799 -0.011067 -0.043466 8.31950 4.04193 0.74385 -0.035799 0.011067 -0.043466 10.36725 4.04193 8.61446 0.035799 0.011067 0.043466 20.52565 4.09481 4.05902 0.006837 0.001943 0.020376 17.59730 4.09481 5.40368 -0.006837 0.001943 -0.020376 7.87920 3.79244 5.35149 -0.006837 -0.001943 -0.020376 10.80755 3.79244 4.00682 0.006837 -0.001943 0.020376 20.37878 5.11598 6.24556 -0.005368 -0.021504 -0.012596 17.74417 5.11598 3.21714 0.005368 -0.021504 0.012596 8.02607 2.77127 3.16495 0.005368 0.021504 0.012596 10.66068 2.77127 6.19337 -0.005368 0.021504 -0.012596 20.50573 6.51292 4.24615 -0.010281 0.039960 0.002675 17.61722 6.51292 5.21656 0.010281 0.039960 -0.002675 7.89912 1.37433 5.16436 0.010281 -0.039960 -0.002675 10.78763 1.37433 4.19395 -0.010281 -0.039960 0.002675 20.08868 1.42574 8.87117 0.007357 -0.011566 -0.010784 18.03427 1.42574 0.59154 -0.007357 -0.011566 0.010784 8.31617 6.46151 0.53934 -0.007357 0.011566 0.010784 10.37058 6.46151 8.81897 0.007357 0.011566 -0.010784 20.82776 2.83989 1.61304 0.004132 0.010393 -0.022878 17.29519 2.83989 7.84967 -0.004132 0.010393 0.022878 7.57709 5.04736 7.79747 -0.004132 -0.010393 0.022878 11.10966 5.04736 1.56084 0.004132 -0.010393 -0.022878 22.42993 5.31996 4.98815 0.015306 -0.016398 0.013583 15.69302 5.31996 4.47456 -0.015306 -0.016398 -0.013583 5.97492 2.56729 4.42236 -0.015306 0.016398 -0.013583 12.71183 2.56729 4.93595 0.015306 0.016398 0.013583 3.37662 2.68185 0.10278 -0.013130 0.006550 0.005613 15.31013 2.68185 9.25553 0.013130 0.006550 -0.005613 25.02823 5.20540 9.30773 0.013130 -0.006550 -0.005613 13.09472 5.20540 0.15498 -0.013130 -0.006550 0.005613 0.64002 0.00000 1.97046 0.008059 -0.000000 0.006130 18.04673 0.00000 7.38785 -0.008059 -0.000000 -0.006130 9.80297 0.00000 6.64013 0.012987 -0.000000 0.027332 8.88378 0.00000 2.71818 -0.012987 -0.000000 -0.027332 3.49028 2.75621 6.03565 -0.012686 -0.005888 -0.012485 15.19647 2.75621 3.32267 0.012686 -0.005888 0.012485 24.91457 5.13104 3.37486 0.012686 0.005888 0.012485 13.20838 5.13104 6.08784 -0.012686 0.005888 -0.012485 20.06084 5.61965 1.41523 -0.012266 0.009292 -0.002848 18.06211 5.61965 8.04748 0.012266 0.009292 0.002848 8.34401 2.26760 7.99528 0.012266 -0.009292 0.002848 10.34274 2.26760 1.36303 -0.012266 -0.009292 -0.002848 19.58394 2.31917 6.10619 0.018406 0.000645 -0.015889 18.53901 2.31917 3.35652 -0.018406 0.000645 0.015889 8.82090 5.56808 3.30432 -0.018406 -0.000645 0.015889 9.86584 5.56808 6.05399 0.018406 -0.000645 -0.015889 3.55832 2.93383 3.15673 -0.005114 0.007789 -0.007917 15.12843 2.93383 6.20158 0.005114 0.007789 0.007917 24.84653 4.95342 6.25378 0.005114 -0.007789 0.007917 13.27642 4.95342 3.20893 -0.005114 -0.007789 -0.007917 12.07853 0.00000 7.94878 -0.010443 -0.000000 -0.003103 6.60822 0.00000 1.40954 0.010443 -0.000000 0.003103 1.59291 0.00000 2.20920 -0.001347 -0.000000 0.016645 17.09384 0.00000 7.14911 0.001347 -0.000000 -0.016645 0.14246 0.00000 2.80515 0.010164 -0.000000 0.006893 18.54429 0.00000 6.55316 -0.010164 -0.000000 -0.006893 10.67624 0.00000 7.11133 -0.009202 -0.000000 -0.001398 8.01051 0.00000 2.24698 0.009202 -0.000000 0.001398 9.11511 0.00000 7.32387 0.012382 -0.000000 -0.001575 9.57164 0.00000 2.03444 -0.012382 -0.000000 0.001575 4.12447 2.43102 6.74778 0.001296 -0.013936 -0.023031 14.56228 2.43102 2.61053 -0.001296 -0.013936 0.023031 24.28038 5.45623 2.66273 -0.001296 0.013936 0.023031 13.84257 5.45623 6.79997 0.001296 0.013936 -0.023031 2.99503 1.94545 5.75327 0.001918 0.014926 0.003824 15.69172 1.94545 3.60504 -0.001918 0.014926 -0.003824 25.40982 5.94180 3.65724 -0.001918 -0.014926 -0.003824 12.71313 5.94180 5.80547 0.001918 -0.014926 0.003824 20.37512 5.22848 0.56192 -0.025638 0.037222 0.024975 17.74783 5.22848 8.90079 0.025638 0.037222 -0.024975 8.02973 2.65877 8.84859 0.025638 -0.037222 -0.024975 10.65702 2.65877 0.50972 -0.025638 -0.037222 0.024975 20.91364 5.94025 1.80530 -0.037181 0.021687 0.009615 17.20931 5.94025 7.65741 0.037181 0.021687 -0.009615 7.49121 1.94700 7.60521 0.037181 -0.021687 -0.009615 11.19553 1.94700 1.75310 -0.037181 -0.021687 0.009615 20.07591 2.54870 5.28759 -0.008299 0.003735 0.000699 18.04704 2.54870 4.17512 0.008299 0.003735 -0.000699 8.32894 5.33855 4.12292 0.008299 -0.003735 -0.000699 10.35781 5.33855 5.23539 -0.008299 -0.003735 0.000699 20.13860 1.69061 6.61107 -0.002830 -0.008560 -0.032590 17.98435 1.69061 2.85163 0.002830 -0.008560 0.032590 8.26625 6.19664 2.79944 0.002830 0.008560 0.032590 10.42050 6.19664 6.55888 -0.002830 0.008560 -0.032590 3.61634 1.94884 3.07626 0.030627 0.000109 0.004132 15.07041 1.94884 6.28205 -0.030627 0.000109 -0.004132 24.78851 5.93841 6.33425 -0.030627 -0.000109 -0.004132 13.33444 5.93841 3.12846 0.030627 -0.000109 0.004132 22.14675 3.15535 2.80425 -0.000361 0.006472 -0.008559 15.97620 3.15535 6.65846 0.000361 0.006472 0.008559 6.25810 4.73190 6.60626 0.000361 -0.006472 0.008559 12.42865 4.73190 2.75205 -0.000361 -0.006472 -0.008559 13.02183 0.00000 7.63801 0.002369 -0.000000 0.030902 5.66492 0.00000 1.72031 -0.002369 -0.000000 -0.030902 12.07801 0.00000 8.93014 0.033565 -0.000000 0.029849 6.60874 0.00000 0.42817 -0.033565 -0.000000 -0.029849 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9014483208 eV energy without entropy= -690.9014483208 energy(sigma->0) = -690.90144832 d Force = 0.1682833E-02[ 0.135E-02, 0.202E-02] d Energy = 0.1736711E-02-0.539E-04 d Force = 0.2646933E+00[ 0.264E+00, 0.266E+00] d Ewald =-0.1102819E+01 0.137E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001737 1 .order -0.001721 -0.002077 -0.001364 (g-gl).g = 0.816E-02 g.g = 0.839E-02 gl.gl = 0.143E-01 g(Force) = 0.799E-02 g(Stress)= 0.407E-03 ortho = 0.752E-04 gamma = 0.56959 trial = 0.24614 opt step = 0.71777 (harmonic = 0.71777) maximal distance =0.01014921 next E = -690.902739 (d E = -0.00303) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.2112065E-02 (-0.1610837E+00) number of electron 559.9999965 magnetization augmentation part 35.0648991 magnetization free energy = -0.677556248767E+03 energy without entropy= -0.677556248767E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) :-0.2992023E-02 (-0.3658440E-02) number of electron 559.9999965 magnetization augmentation part 35.0549357 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9676 0.9676 free energy = -0.677559240790E+03 energy without entropy= -0.677559240790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.2106474E-03 (-0.7246574E-04) number of electron 559.9999965 magnetization augmentation part 35.0517431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5013 1.0665 1.9361 free energy = -0.677559030143E+03 energy without entropy= -0.677559030143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.3259235E-04 (-0.4598931E-04) number of electron 559.9999965 magnetization augmentation part 35.0529130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4286 2.2533 1.0162 1.0162 free energy = -0.677558997550E+03 energy without entropy= -0.677558997550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8896 total energy-change (2. order) :-0.6163180E-05 (-0.8130253E-05) number of electron 559.9999965 magnetization augmentation part 35.0529130 magnetization free energy = -0.677559003714E+03 energy without entropy= -0.677559003714E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7575 2 -34.7575 3 -34.5584 4 -34.5584 5 -34.4476 6 -34.4476 7 -34.4476 8 -34.4476 9 -38.0868 10 -38.5690 11 -38.3632 12 -38.3632 13 -38.4690 14 -38.4690 15 -38.4690 16 -38.4690 17 -94.6323 18 -94.6323 19 -94.6323 20 -94.6323 21 -94.5260 22 -94.5260 23 -94.5260 24 -94.5260 25 -93.5616 26 -93.5616 27 -93.0893 28 -93.0893 29 -92.9163 30 -92.9164 31 -92.9163 32 -92.9164 33 -74.2694 34 -74.2694 35 -74.2694 36 -74.2694 37 -74.3052 38 -74.3052 39 -74.3052 40 -74.3052 41 -74.1523 42 -74.1523 43 -74.1523 44 -74.1523 45 -74.1889 46 -74.1889 47 -74.1889 48 -74.1889 49 -74.2319 50 -74.2319 51 -74.2319 52 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18.03735 1.42600 0.59025 -0.002818 -0.006043 0.006540 8.31772 6.46296 0.53885 -0.002818 0.006043 0.006540 10.37119 6.46296 8.81769 0.002818 0.006043 -0.006540 20.83120 2.84093 1.61118 -0.004950 0.007853 -0.010985 17.29696 2.84093 7.84816 0.004950 0.007853 0.010985 7.57734 5.04803 7.79676 0.004950 -0.007853 0.010985 11.11158 5.04803 1.55978 -0.004950 -0.007853 -0.010985 22.43346 5.32192 4.98653 0.007450 -0.017074 0.007361 15.69470 5.32192 4.47280 -0.007450 -0.017074 -0.007361 5.97508 2.56704 4.42141 -0.007450 0.017074 -0.007361 12.71384 2.56704 4.93513 0.007450 0.017074 0.007361 3.37752 2.68201 0.10239 -0.074636 0.005036 0.004666 15.31140 2.68201 9.25415 0.074636 0.005036 -0.004666 25.03102 5.20695 9.30555 0.074636 -0.005036 -0.004666 13.09714 5.20695 0.15378 -0.074636 -0.005036 0.004666 0.64044 0.00000 1.96995 0.028686 0.000000 0.060058 18.04848 0.00000 7.38659 -0.028686 0.000000 -0.060058 9.80209 0.00000 6.64119 0.047570 0.000000 -0.018610 8.88683 0.00000 2.71535 -0.047570 0.000000 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-0.021744 -0.028743 0.010354 20.91689 5.94018 1.80700 -0.046623 0.019873 0.001718 17.21127 5.94018 7.65233 0.046623 0.019873 -0.001718 7.49165 1.94878 7.60094 0.046623 -0.019873 -0.001718 11.19727 1.94878 1.75561 -0.046623 -0.019873 0.001718 20.07817 2.55593 5.28445 -0.000952 0.002779 -0.008948 18.04999 2.55593 4.17489 0.000952 0.002779 0.008948 8.33037 5.33303 4.12349 0.000952 -0.002779 0.008948 10.35854 5.33303 5.23305 -0.000952 -0.002779 -0.008948 20.14336 1.69066 6.60355 -0.007771 -0.000047 -0.040627 17.98480 1.69066 2.85579 0.007771 -0.000047 0.040627 8.26518 6.19830 2.80439 0.007771 0.000047 0.040627 10.42374 6.19830 6.55215 -0.007771 0.000047 -0.040627 3.61774 1.95196 3.07408 0.027728 -0.043135 -0.000850 15.07118 1.95196 6.28246 -0.027728 -0.043135 0.000850 24.79080 5.93700 6.33386 -0.027728 0.043135 0.000850 13.33736 5.93700 3.12548 0.027728 0.043135 -0.000850 22.15111 3.15826 2.79922 0.010302 -0.003058 -0.003111 15.97705 3.15826 6.66012 -0.010302 -0.003058 0.003111 6.25743 4.73070 6.60872 -0.010302 0.003058 0.003111 12.43149 4.73070 2.74782 0.010302 0.003058 -0.003111 13.02162 0.00000 7.63498 0.014083 0.000000 0.027894 5.66729 0.00000 1.72156 -0.014083 0.000000 -0.027894 12.08094 0.00000 8.92985 0.032791 0.000000 -0.010110 6.60798 0.00000 0.42669 -0.032791 0.000000 0.010110 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9027875602 eV energy without entropy= -690.9027875602 energy(sigma->0) = -690.90278756 d Force = 0.1381631E-02[ 0.176E-03, 0.259E-02] d Energy = 0.1339239E-02 0.424E-04 d Force = 0.5007806E+00[ 0.497E+00, 0.505E+00] d Ewald =-0.2118609E+01 0.262E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1022068E-02 (-0.4524575E-01) number of electron 559.9999965 magnetization augmentation part 35.0567936 magnetization free energy = -0.677560019618E+03 energy without entropy= -0.677560019618E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.8859010E-03 (-0.1018440E-02) number of electron 559.9999965 magnetization augmentation part 35.0556013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9295 0.9295 free energy = -0.677560905519E+03 energy without entropy= -0.677560905519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.5016493E-04 (-0.1818673E-04) number of electron 559.9999965 magnetization augmentation part 35.0554745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4983 1.0581 1.9384 free energy = -0.677560855354E+03 energy without entropy= -0.677560855354E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.8323652E-05 (-0.1395929E-04) number of electron 559.9999965 magnetization augmentation part 35.0558192 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3867 2.2658 0.9472 0.9472 free energy = -0.677560847030E+03 energy without entropy= -0.677560847030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7520 total energy-change (2. order) :-0.1141241E-05 (-0.2370547E-05) number of electron 559.9999965 magnetization augmentation part 35.0558192 magnetization free energy = -0.677560848172E+03 energy without entropy= -0.677560848172E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7584 2 -34.7584 3 -34.5595 4 -34.5595 5 -34.4489 6 -34.4489 7 -34.4489 8 -34.4489 9 -38.0883 10 -38.5672 11 -38.3650 12 -38.3650 13 -38.4709 14 -38.4709 15 -38.4709 16 -38.4709 17 -94.6348 18 -94.6348 19 -94.6348 20 -94.6348 21 -94.5233 22 -94.5233 23 -94.5233 24 -94.5233 25 -93.5624 26 -93.5624 27 -93.0895 28 -93.0895 29 -92.9166 30 -92.9166 31 -92.9166 32 -92.9166 33 -74.2666 34 -74.2666 35 -74.2666 36 -74.2666 37 -74.3090 38 -74.3091 39 -74.3090 40 -74.3091 41 -74.1562 42 -74.1562 43 -74.1562 44 -74.1562 45 -74.1901 46 -74.1901 47 -74.1901 48 -74.1901 49 -74.2287 50 -74.2287 51 -74.2287 52 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XC(G=0): -8.9057 alpha+bet : -8.2980 Fermi energy: 0.1321050299 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4993 2.00000 2 -27.4993 2.00000 3 -27.3177 2.00000 4 -27.3176 2.00000 5 -27.1988 2.00000 6 -27.1987 2.00000 7 -27.1927 2.00000 8 -27.1925 2.00000 9 -23.1764 2.00000 10 -23.1649 2.00000 11 -23.1064 2.00000 12 -23.1028 2.00000 13 -23.0175 2.00000 14 -23.0116 2.00000 15 -22.9482 2.00000 16 -22.9436 2.00000 17 -19.6646 2.00000 18 -19.6399 2.00000 19 -19.5229 2.00000 20 -19.4764 2.00000 21 -19.4641 2.00000 22 -19.4579 2.00000 23 -19.4053 2.00000 24 -19.3847 2.00000 25 -19.3796 2.00000 26 -19.3667 2.00000 27 -19.3635 2.00000 28 -19.3529 2.00000 29 -19.3270 2.00000 30 -19.3246 2.00000 31 -19.2381 2.00000 32 -19.2367 2.00000 33 -19.2041 2.00000 34 -19.1970 2.00000 35 -19.1467 2.00000 36 -19.1305 2.00000 37 -19.0096 2.00000 38 -18.9563 2.00000 39 -18.9536 2.00000 40 -18.9275 2.00000 41 -18.9136 2.00000 42 -18.9095 2.00000 43 -18.8963 2.00000 44 -18.8703 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-.203E+00 0.265E-22 0.808E+01 0.517E-03 0.773E-07 -.197E-04 ----------------------------------------------------------------------------------------------- 0.947E-11 0.302E-10 0.979E-10 0.782E-12 -.343E-12 0.824E-12 -.168E-13 0.888E-14 0.355E-14 0.205E-11 -.445E-11 -.183E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26863 0.00000 4.01699 0.001587 -0.000000 0.033284 5.42041 0.00000 5.33818 -0.001587 -0.000000 -0.033284 3.00649 0.00000 8.57763 0.008830 -0.000000 0.005520 15.68255 0.00000 0.77754 -0.008830 -0.000000 -0.005520 22.60603 4.96896 7.91494 -0.008157 -0.003498 0.026435 15.52270 4.96896 1.54238 0.008157 -0.003498 -0.026435 5.80286 2.92080 1.49130 0.008157 0.003498 -0.026435 12.88618 2.92080 7.86386 -0.008157 0.003498 0.026435 9.34452 0.00000 4.67758 -0.000000 -0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.48460 3.94488 4.65204 -0.000000 -0.000000 -0.000000 14.20444 3.94488 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6.66073 -0.002672 -0.004021 0.007220 6.25668 4.73005 6.60965 -0.002672 0.004021 0.007220 12.43236 4.73005 2.74551 0.002672 0.004021 -0.007220 13.02095 0.00000 7.63326 0.009681 -0.000000 0.027597 5.66809 0.00000 1.72190 -0.009681 -0.000000 -0.027597 12.08215 0.00000 8.92911 0.029961 -0.000000 -0.005506 6.60689 0.00000 0.42605 -0.029961 -0.000000 0.005506 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9045843350 eV energy without entropy= -690.9045843350 energy(sigma->0) = -690.90458433 d Force = 0.1786053E-02[ 0.153E-02, 0.204E-02] d Energy = 0.1796775E-02-0.107E-04 d Force =-0.1820648E+01[-0.182E+01,-0.182E+01] d Ewald =-0.2221393E+01 0.401E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001797 1 .order -0.001798 -0.002070 -0.001525 (g-gl).g = 0.109E-01 g.g = 0.108E-01 gl.gl = 0.839E-02 g(Force) = 0.102E-01 g(Stress)= 0.632E-03 ortho = 0.151E-04 gamma = 1.29371 trial = 0.19092 opt step = 0.72515 (harmonic = 0.72515) maximal distance =0.01336238 next E = -690.906719 (d E = -0.00393) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.3969889E-02 (-0.3539122E+00) number of electron 559.9999963 magnetization augmentation part 35.0653391 magnetization free energy = -0.677556877142E+03 energy without entropy= -0.677556877142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) :-0.6830503E-02 (-0.7883711E-02) number of electron 559.9999963 magnetization augmentation part 35.0615337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9227 0.9227 free energy = -0.677563707644E+03 energy without entropy= -0.677563707644E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.4146805E-03 (-0.1437821E-03) number of electron 559.9999963 magnetization augmentation part 35.0606609 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4901 1.0604 1.9197 free energy = -0.677563292964E+03 energy without entropy= -0.677563292964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.6843706E-04 (-0.1114344E-03) number of electron 559.9999963 magnetization augmentation part 35.0613927 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3779 2.2540 0.9399 0.9399 free energy = -0.677563224527E+03 energy without entropy= -0.677563224527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.1412383E-04 (-0.1872644E-04) number of electron 559.9999963 magnetization augmentation part 35.0611688 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3400 2.4328 1.0588 1.0588 0.8097 free energy = -0.677563238651E+03 energy without entropy= -0.677563238651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8032 total energy-change (2. order) : 0.1664601E-05 (-0.3910036E-05) number of electron 559.9999963 magnetization augmentation part 35.0611688 magnetization free energy = -0.677563236986E+03 energy without entropy= -0.677563236986E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7587 2 -34.7587 3 -34.5617 4 -34.5617 5 -34.4520 6 -34.4520 7 -34.4520 8 -34.4520 9 -38.0905 10 -38.5634 11 -38.3702 12 -38.3702 13 -38.4768 14 -38.4768 15 -38.4768 16 -38.4768 17 -94.6413 18 -94.6413 19 -94.6413 20 -94.6413 21 -94.5161 22 -94.5161 23 -94.5161 24 -94.5161 25 -93.5635 26 -93.5635 27 -93.0902 28 -93.0902 29 -92.9172 30 -92.9172 31 -92.9172 32 -92.9172 33 -74.2579 34 -74.2579 35 -74.2579 36 -74.2579 37 -74.3184 38 -74.3184 39 -74.3184 40 -74.3184 41 -74.1659 42 -74.1659 43 -74.1659 44 -74.1659 45 -74.1943 46 -74.1943 47 -74.1943 48 -74.1943 49 -74.2218 50 -74.2218 51 -74.2218 52 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0.809E+01 0.862E-03 0.668E-07 0.208E-03 ----------------------------------------------------------------------------------------------- -.327E-10 -.131E-09 -.639E-10 0.304E-12 -.398E-12 -.568E-12 -.257E-13 0.977E-14 -.533E-14 -.609E-11 -.515E-11 0.565E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26995 0.00000 4.01224 0.003421 0.000000 0.038237 5.41943 0.00000 5.33908 -0.003421 -0.000000 -0.038237 3.00604 0.00000 8.57651 0.004801 0.000000 0.005362 15.68334 0.00000 0.77481 -0.004801 0.000000 -0.005362 22.60663 4.96954 7.91181 -0.009617 -0.004507 0.028956 15.52368 4.96954 1.53985 0.009617 -0.004507 -0.028956 5.80322 2.92245 1.48968 0.009617 0.004507 -0.028956 12.88616 2.92245 7.86164 -0.009617 0.004507 0.028956 9.34469 0.00000 4.67566 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.48446 3.94600 4.65057 0.000000 0.000000 -0.000000 14.20492 3.94600 4.70074 0.000000 0.000000 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0.018781 0.006335 0.018628 12.43479 4.72821 2.73906 -0.018781 0.006335 -0.018628 13.01907 0.00000 7.62846 -0.003159 -0.000000 0.027093 5.67031 0.00000 1.72285 0.003159 0.000000 -0.027093 12.08554 0.00000 8.92705 0.021997 0.000000 0.006602 6.60384 0.00000 0.42426 -0.021997 0.000000 -0.006602 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9068029624 eV energy without entropy= -690.9068029624 energy(sigma->0) = -690.90680296 d Force = 0.2390371E-02[ 0.488E-03, 0.429E-02] d Energy = 0.2218627E-02 0.172E-03 d Force =-0.5103313E+01[-0.511E+01,-0.510E+01] d Ewald =-0.6223222E+01 0.112E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.4035449E-03 (-0.6250912E-01) number of electron 559.9999963 magnetization augmentation part 35.0593277 magnetization free energy = -0.677562835106E+03 energy without entropy= -0.677562835106E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.1259572E-02 (-0.1425155E-02) number of electron 559.9999962 magnetization augmentation part 35.0614142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9344 0.9344 free energy = -0.677564094678E+03 energy without entropy= -0.677564094678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.6449752E-04 (-0.2653581E-04) number of electron 559.9999962 magnetization augmentation part 35.0622663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5053 1.0750 1.9357 free energy = -0.677564030181E+03 energy without entropy= -0.677564030181E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.4925467E-05 (-0.1992989E-04) number of electron 559.9999962 magnetization augmentation part 35.0622139 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4347 2.3022 1.0009 1.0009 free energy = -0.677564025255E+03 energy without entropy= -0.677564025255E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.2325338E-05 (-0.3189857E-05) number of electron 559.9999962 magnetization augmentation part 35.0622139 magnetization free energy = -0.677564027580E+03 energy without entropy= -0.677564027580E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7608 2 -34.7608 3 -34.5619 4 -34.5619 5 -34.4507 6 -34.4507 7 -34.4507 8 -34.4507 9 -38.0977 10 -38.5654 11 -38.3720 12 -38.3720 13 -38.4737 14 -38.4737 15 -38.4737 16 -38.4737 17 -94.6405 18 -94.6405 19 -94.6405 20 -94.6405 21 -94.5151 22 -94.5151 23 -94.5151 24 -94.5151 25 -93.5626 26 -93.5626 27 -93.0929 28 -93.0929 29 -92.9149 30 -92.9149 31 -92.9149 32 -92.9149 33 -74.2557 34 -74.2557 35 -74.2557 36 -74.2557 37 -74.3152 38 -74.3152 39 -74.3152 40 -74.3152 41 -74.1605 42 -74.1605 43 -74.1605 44 -74.1605 45 -74.2030 46 -74.2030 47 -74.2030 48 -74.2030 49 -74.2245 50 -74.2245 51 -74.2245 52 -74.2245 53 -74.1789 54 -74.1789 55 -74.1789 56 -74.1789 57 -74.3014 58 -74.3014 59 -74.3014 60 -74.3014 61 -73.8846 62 -73.8846 63 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-0.009435 0.037389 0.009134 17.21354 5.94051 7.63761 0.009435 0.037389 -0.009134 7.49310 1.95161 7.58766 0.009435 -0.037389 -0.009134 11.19605 1.95161 1.76257 -0.009435 -0.037389 0.009134 20.07804 2.57438 5.27515 0.000853 -0.006321 -0.012658 18.05199 2.57438 4.17499 -0.000853 -0.006321 0.012658 8.33155 5.31774 4.12504 -0.000853 0.006321 0.012658 10.35759 5.31774 5.22520 0.000853 0.006321 -0.012658 20.14958 1.69015 6.58111 0.004379 -0.011825 -0.029070 17.98045 1.69015 2.86902 -0.004379 -0.011825 0.029070 8.26001 6.20197 2.81907 -0.004379 0.011825 0.029070 10.42913 6.20197 6.53116 0.004379 0.011825 -0.029070 3.62187 1.95805 3.06767 0.011427 0.020473 0.000562 15.06727 1.95805 6.28256 -0.011427 0.020473 -0.000562 24.78772 5.93408 6.33252 -0.011427 -0.020473 -0.000562 13.34232 5.93408 3.11762 0.011427 -0.020473 0.000562 22.15567 3.16507 2.78633 0.003328 -0.013204 -0.005744 15.97436 3.16507 6.66381 -0.003328 -0.013204 0.005744 6.25391 4.72706 6.61386 -0.003328 0.013204 0.005744 12.43523 4.72706 2.73637 0.003328 0.013204 -0.005744 13.01799 0.00000 7.62724 0.001951 0.000000 0.021870 5.67115 0.00000 1.72299 -0.001951 -0.000000 -0.021870 12.08706 0.00000 8.92670 0.017351 0.000000 0.028143 6.60208 0.00000 0.42353 -0.017351 0.000000 -0.028143 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9086908632 eV energy without entropy= -690.9086908632 energy(sigma->0) = -690.90869086 d Force = 0.1928927E-02[ 0.126E-02, 0.259E-02] d Energy = 0.1887901E-02 0.410E-04 d Force =-0.1615072E+01[-0.162E+01,-0.161E+01] d Ewald =-0.1215572E+01-0.399E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001888 1 .order -0.001891 -0.002557 -0.001225 (g-gl).g = 0.810E-02 g.g = 0.840E-02 gl.gl = 0.108E-01 g(Force) = 0.803E-02 g(Stress)= 0.373E-03 ortho = 0.253E-03 gamma = 0.74788 trial = 0.29777 opt step = 0.57162 (harmonic = 0.57162) maximal distance =0.00807468 next E = -690.909258 (d E = -0.00245) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.1445762E-02 (-0.5282232E-01) number of electron 559.9999963 magnetization augmentation part 35.0604172 magnetization free energy = -0.677562579493E+03 energy without entropy= -0.677562579493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.1064962E-02 (-0.1204023E-02) number of electron 559.9999963 magnetization augmentation part 35.0622630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9391 0.9391 free energy = -0.677563644455E+03 energy without entropy= -0.677563644455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.5530156E-04 (-0.2220005E-04) number of electron 559.9999963 magnetization augmentation part 35.0630044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5078 1.0740 1.9416 free energy = -0.677563589154E+03 energy without entropy= -0.677563589154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.3642432E-05 (-0.1707090E-04) number of electron 559.9999963 magnetization augmentation part 35.0629525 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4378 2.3068 1.0032 1.0032 free energy = -0.677563585511E+03 energy without entropy= -0.677563585511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8064 total energy-change (2. order) :-0.1939254E-05 (-0.2626648E-05) number of electron 559.9999963 magnetization augmentation part 35.0629525 magnetization free energy = -0.677563587451E+03 energy without entropy= -0.677563587451E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7626 2 -34.7626 3 -34.5623 4 -34.5623 5 -34.4490 6 -34.4490 7 -34.4490 8 -34.4490 9 -38.1042 10 -38.5683 11 -38.3735 12 -38.3735 13 -38.4707 14 -38.4707 15 -38.4707 16 -38.4707 17 -94.6398 18 -94.6398 19 -94.6398 20 -94.6398 21 -94.5138 22 -94.5138 23 -94.5138 24 -94.5138 25 -93.5618 26 -93.5618 27 -93.0958 28 -93.0958 29 -92.9125 30 -92.9125 31 -92.9125 32 -92.9125 33 -74.2530 34 -74.2530 35 -74.2530 36 -74.2530 37 -74.3118 38 -74.3118 39 -74.3118 40 -74.3118 41 -74.1552 42 -74.1552 43 -74.1552 44 -74.1552 45 -74.2113 46 -74.2113 47 -74.2113 48 -74.2113 49 -74.2277 50 -74.2277 51 -74.2277 52 -74.2277 53 -74.1779 54 -74.1779 55 -74.1779 56 -74.1779 57 -74.3025 58 -74.3025 59 -74.3025 60 -74.3025 61 -73.8804 62 -73.8804 63 -73.8804 64 -73.8804 65 -74.7194 66 -74.7194 67 -74.0278 68 -74.0278 69 -74.6359 70 -74.6359 71 -74.6359 72 -74.6359 73 -74.4693 74 -74.4693 75 -74.4693 76 -74.4693 77 -74.8335 78 -74.8335 79 -74.8335 80 -74.8335 81 -74.6413 82 -74.6413 83 -74.6413 84 -74.6413 85 -74.6858 86 -74.6858 87 -38.2304 88 -38.2304 89 -38.5996 90 -38.5996 91 -37.3242 92 -37.3242 93 -38.0592 94 -38.0592 95 -37.7683 96 -37.7683 97 -37.7683 98 -37.7683 99 -38.1571 100 -38.1571 101 -38.1571 102 -38.1571 103 -37.9920 104 -37.9920 105 -37.9920 106 -37.9920 107 -37.8669 108 -37.8670 109 -37.8669 110 -37.8670 111 -38.3404 112 -38.3404 113 -38.3404 114 -38.3404 115 -38.4276 116 -38.4275 117 -38.4276 118 -38.4275 119 -38.1347 120 -38.1348 121 -38.1347 122 -38.1348 123 -37.9103 124 -37.9103 125 -37.9103 126 -37.9103 127 -38.2024 128 -38.2024 129 -38.3162 130 -38.3162 E-fermi : 0.1322 XC(G=0): -8.9054 alpha+bet : -8.2979 Fermi energy: 0.1321625278 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.5035 2.00000 2 -27.5034 2.00000 3 -27.3201 2.00000 4 -27.3200 2.00000 5 -27.1990 2.00000 6 -27.1988 2.00000 7 -27.1928 2.00000 8 -27.1926 2.00000 9 -23.1932 2.00000 10 -23.1816 2.00000 11 -23.1234 2.00000 12 -23.1197 2.00000 13 -23.0182 2.00000 14 -23.0124 2.00000 15 -22.9492 2.00000 16 -22.9447 2.00000 17 -19.6458 2.00000 18 -19.6199 2.00000 19 -19.5043 2.00000 20 -19.4656 2.00000 21 -19.4600 2.00000 22 -19.4513 2.00000 23 -19.4149 2.00000 24 -19.3885 2.00000 25 -19.3879 2.00000 26 -19.3663 2.00000 27 -19.3654 2.00000 28 -19.3525 2.00000 29 -19.3377 2.00000 30 -19.3285 2.00000 31 -19.2633 2.00000 32 -19.2583 2.00000 33 -19.2180 2.00000 34 -19.2097 2.00000 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6.28286 -0.010369 0.022630 -0.000835 24.78650 5.93283 6.33262 -0.010369 -0.022630 -0.000835 13.34328 5.93283 3.11613 0.010369 -0.022630 0.000835 22.15606 3.16625 2.78365 0.023585 -0.019335 0.006091 15.97372 3.16625 6.66509 -0.023585 -0.019335 -0.006091 6.25329 4.72599 6.61534 -0.023585 0.019335 -0.006091 12.43563 4.72599 2.73390 0.023585 0.019335 0.006091 13.01700 0.00000 7.62611 0.006427 -0.000000 0.017195 5.67192 0.00000 1.72312 -0.006427 -0.000000 -0.017195 12.08847 0.00000 8.92637 0.013137 -0.000000 0.047943 6.60045 0.00000 0.42287 -0.013137 -0.000000 -0.047943 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9092512156 eV energy without entropy= -690.9092512156 energy(sigma->0) = -690.90925122 d Force = 0.5964084E-03[ 0.300E-04, 0.116E-02] d Energy = 0.5603524E-03 0.361E-04 d Force =-0.1490719E+01[-0.149E+01,-0.149E+01] d Ewald =-0.1123138E+01-0.368E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.1380874E-02 (-0.8332248E-01) number of electron 559.9999966 magnetization augmentation part 35.0569310 magnetization free energy = -0.677562204637E+03 energy without entropy= -0.677562204637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.1590846E-02 (-0.1860277E-02) number of electron 559.9999966 magnetization augmentation part 35.0616590 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9223 0.9223 free energy = -0.677563795483E+03 energy without entropy= -0.677563795483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.8004598E-04 (-0.3103815E-04) number of electron 559.9999966 magnetization augmentation part 35.0621564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5248 1.0477 2.0019 free energy = -0.677563715437E+03 energy without entropy= -0.677563715437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.2362707E-05 (-0.2882434E-04) number of electron 559.9999966 magnetization augmentation part 35.0613110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4099 2.2793 0.9753 0.9753 free energy = -0.677563713075E+03 energy without entropy= -0.677563713075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 247( 5) 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-.262E+01 -.334E-03 0.890E-07 -.104E-03 0.999E+01 0.138E-05 -.777E+02 -.101E+02 -.763E-12 0.859E+02 0.114E+00 0.000E+00 -.810E+01 0.866E-04 -.535E-07 0.122E-03 -.999E+01 -.138E-05 0.777E+02 0.101E+02 0.490E-12 -.859E+02 -.114E+00 0.000E+00 0.810E+01 -.866E-04 0.535E-07 -.122E-03 ----------------------------------------------------------------------------------------------- 0.924E-10 -.853E-10 0.737E-10 0.853E-13 -.906E-13 -.185E-12 -.711E-14 0.144E-13 0.000E+00 -.107E-10 -.145E-10 -.128E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27065 0.00000 4.01032 0.007257 -0.000000 0.038153 5.41776 0.00000 5.33901 -0.007257 -0.000000 -0.038153 3.00625 0.00000 8.57663 0.001975 -0.000000 0.005060 15.68217 0.00000 0.77270 -0.001975 -0.000000 -0.005060 22.60475 4.96818 7.91270 -0.010534 -0.005406 0.026543 15.52375 4.96818 1.53663 0.010534 -0.005406 -0.026543 5.80371 2.92376 1.48663 0.010534 0.005406 -0.026543 12.88471 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0.008191 -0.000469 24.78426 5.93065 6.33417 -0.010790 -0.008191 -0.000469 13.34424 5.93065 3.11516 0.010790 -0.008191 0.000469 22.15620 3.16713 2.78181 0.026845 -0.019434 0.010018 15.97229 3.16713 6.66752 -0.026845 -0.019434 -0.010018 6.25225 4.72481 6.61752 -0.026845 0.019434 -0.010018 12.43616 4.72481 2.73181 0.026845 0.019434 0.010018 13.01582 0.00000 7.62600 0.017730 -0.000000 0.009020 5.67259 0.00000 1.72333 -0.017730 -0.000000 -0.009020 12.09033 0.00000 8.92772 0.007250 -0.000000 0.033246 6.59808 0.00000 0.42161 -0.007250 -0.000000 -0.033246 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9114027421 eV energy without entropy= -690.9114027421 energy(sigma->0) = -690.91140274 d Force = 0.2117264E-02[ 0.167E-02, 0.256E-02] d Energy = 0.2151526E-02-0.343E-04 d Force = 0.1090279E+01[ 0.109E+01, 0.109E+01] d Ewald = 0.1984550E+01-0.894E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002152 1 .order -0.002151 -0.002598 -0.001703 (g-gl).g = 0.768E-02 g.g = 0.740E-02 gl.gl = 0.840E-02 g(Force) = 0.716E-02 g(Stress)= 0.235E-03 ortho =-0.343E-04 gamma = 0.91412 trial = 0.35254 opt step = 1.02427 (harmonic = 1.02427) maximal distance =0.01507922 next E = -690.913025 (d E = -0.00377) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.7653516E-02 (-0.3024404E+00) number of electron 559.9999973 magnetization augmentation part 35.0501390 magnetization free energy = -0.677556059559E+03 energy without entropy= -0.677556059559E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.5775204E-02 (-0.6761489E-02) number of electron 559.9999973 magnetization augmentation part 35.0592597 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9202 0.9202 free energy = -0.677561834763E+03 energy without entropy= -0.677561834763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.2957899E-03 (-0.1123015E-03) number of electron 559.9999973 magnetization augmentation part 35.0600386 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5257 1.0461 2.0054 free energy = -0.677561538973E+03 energy without entropy= -0.677561538973E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.1479605E-04 (-0.1061766E-03) number of electron 559.9999973 magnetization augmentation part 35.0583508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4087 2.2827 0.9717 0.9717 free energy = -0.677561524177E+03 energy without entropy= -0.677561524177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8896 total energy-change (2. order) :-0.1091755E-04 (-0.1666215E-04) number of electron 559.9999973 magnetization augmentation part 35.0582680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 2.4518 1.0787 1.0787 0.8254 free energy = -0.677561535095E+03 energy without entropy= -0.677561535095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 248( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7712 total energy-change (2. order) :-0.1790591E-05 (-0.3125618E-05) number of electron 559.9999973 magnetization augmentation part 35.0582680 magnetization free energy = -0.677561536885E+03 energy without entropy= -0.677561536885E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7566 2 -34.7566 3 -34.5603 4 -34.5603 5 -34.4492 6 -34.4492 7 -34.4492 8 -34.4492 9 -38.0821 10 -38.5500 11 -38.3730 12 -38.3730 13 -38.4677 14 -38.4677 15 -38.4677 16 -38.4677 17 -94.6352 18 -94.6352 19 -94.6352 20 -94.6352 21 -94.5134 22 -94.5134 23 -94.5134 24 -94.5134 25 -93.5567 26 -93.5567 27 -93.1045 28 -93.1045 29 -92.9129 30 -92.9129 31 -92.9129 32 -92.9129 33 -74.2514 34 -74.2514 35 -74.2514 36 -74.2514 37 -74.3148 38 -74.3148 39 -74.3148 40 -74.3148 41 -74.1676 42 -74.1676 43 -74.1676 44 -74.1676 45 -74.1822 46 -74.1822 47 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-38.2070 129 -38.3015 130 -38.3015 E-fermi : 0.1336 XC(G=0): -8.9075 alpha+bet : -8.3008 Fermi energy: 0.1336216315 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4976 2.00000 2 -27.4976 2.00000 3 -27.3180 2.00000 4 -27.3179 2.00000 5 -27.1994 2.00000 6 -27.1992 2.00000 7 -27.1931 2.00000 8 -27.1929 2.00000 9 -23.2001 2.00000 10 -23.1886 2.00000 11 -23.1308 2.00000 12 -23.1273 2.00000 13 -23.0013 2.00000 14 -22.9955 2.00000 15 -22.9321 2.00000 16 -22.9275 2.00000 17 -19.6355 2.00000 18 -19.6116 2.00000 19 -19.4900 2.00000 20 -19.4710 2.00000 21 -19.4660 2.00000 22 -19.4399 2.00000 23 -19.4075 2.00000 24 -19.3857 2.00000 25 -19.3746 2.00000 26 -19.3666 2.00000 27 -19.3618 2.00000 28 -19.3564 2.00000 29 -19.3280 2.00000 30 -19.3141 2.00000 31 -19.2690 2.00000 32 -19.2609 2.00000 33 -19.2234 2.00000 34 -19.2142 2.00000 35 -19.1612 2.00000 36 -19.1454 2.00000 37 -19.0134 2.00000 38 -18.9687 2.00000 39 -18.9679 2.00000 40 -18.9440 2.00000 41 -18.9259 2.00000 42 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8.02598 2.64710 8.83369 0.024998 -0.022319 -0.028279 10.66147 2.64710 0.51582 -0.024998 -0.022319 0.028279 20.91139 5.94149 1.82305 -0.067489 0.016369 -0.026695 17.21467 5.94149 7.62741 0.067489 0.016369 0.026695 7.49537 1.94987 7.57694 0.067489 -0.016369 0.026695 11.19209 1.94987 1.77257 -0.067489 -0.016369 -0.026695 20.07502 2.59018 5.26993 -0.021938 -0.012977 0.004396 18.05104 2.59018 4.18053 0.021938 -0.012977 -0.004396 8.33173 5.30118 4.13005 0.021938 0.012977 -0.004396 10.35572 5.30118 5.21946 -0.021938 0.012977 0.004396 20.15318 1.68776 6.56204 -0.022231 0.010503 -0.033395 17.97288 1.68776 2.88842 0.022231 0.010503 0.033395 8.25358 6.20359 2.83794 0.022231 -0.010503 0.033395 10.43387 6.20359 6.51157 -0.022231 -0.010503 -0.033395 3.62677 1.96486 3.06284 0.011648 -0.019064 -0.000252 15.06069 1.96486 6.28667 -0.011648 -0.019064 0.000252 24.77999 5.92649 6.33714 -0.011648 0.019064 0.000252 13.34607 5.92649 3.11332 0.011648 0.019064 -0.000252 22.15649 3.16881 2.77830 0.033640 -0.019702 0.017950 15.96957 3.16881 6.67216 -0.033640 -0.019702 -0.017950 6.25027 4.72255 6.62168 -0.033640 0.019702 -0.017950 12.43718 4.72255 2.72783 0.033640 0.019702 0.017950 13.01359 0.00000 7.62579 0.039242 -0.000000 -0.006579 5.67387 0.00000 1.72371 -0.039242 -0.000000 0.006579 12.09388 0.00000 8.93029 -0.004098 -0.000000 0.004879 6.59358 0.00000 0.41922 0.004098 -0.000000 -0.004879 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9130218701 eV energy without entropy= -690.9130218701 energy(sigma->0) = -690.91302187 d Force = 0.1560939E-02[-0.665E-04, 0.319E-02] d Energy = 0.1619128E-02-0.582E-04 d Force = 0.2065824E+01[ 0.206E+01, 0.207E+01] d Ewald = 0.3769966E+01-0.170E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) : 0.1048407E-02 (-0.4498684E-01) number of electron 559.9999976 magnetization augmentation part 35.0552522 magnetization free energy = -0.677560486688E+03 energy without entropy= -0.677560486688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) :-0.8635630E-03 (-0.1014039E-02) number of electron 559.9999976 magnetization augmentation part 35.0593608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9341 0.9341 free energy = -0.677561350251E+03 energy without entropy= -0.677561350251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.4719014E-04 (-0.1795205E-04) number of electron 559.9999976 magnetization augmentation part 35.0598110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4811 1.0570 1.9052 free energy = -0.677561303060E+03 energy without entropy= -0.677561303060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.2175570E-05 (-0.1421720E-04) number of electron 559.9999976 magnetization augmentation part 35.0591489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3810 2.2133 0.9648 0.9648 free energy = -0.677561300885E+03 energy without entropy= -0.677561300885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 249( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) :-0.3355744E-05 (-0.2126838E-05) number of electron 559.9999976 magnetization augmentation part 35.0591489 magnetization free energy = -0.677561304241E+03 energy without entropy= -0.677561304241E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7559 2 -34.7559 3 -34.5600 4 -34.5600 5 -34.4479 6 -34.4479 7 -34.4479 8 -34.4479 9 -38.0864 10 -38.5488 11 -38.3701 12 -38.3701 13 -38.4656 14 -38.4656 15 -38.4656 16 -38.4656 17 -94.6365 18 -94.6365 19 -94.6365 20 -94.6365 21 -94.5115 22 -94.5115 23 -94.5115 24 -94.5115 25 -93.5561 26 -93.5561 27 -93.1062 28 -93.1062 29 -92.9120 30 -92.9120 31 -92.9120 32 -92.9120 33 -74.2496 34 -74.2496 35 -74.2496 36 -74.2496 37 -74.3147 38 -74.3147 39 -74.3147 40 -74.3147 41 -74.1664 42 -74.1664 43 -74.1664 44 -74.1664 45 -74.1882 46 -74.1882 47 -74.1882 48 -74.1882 49 -74.2087 50 -74.2087 51 -74.2087 52 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XC(G=0): -8.9081 alpha+bet : -8.3017 Fermi energy: 0.1343451387 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4970 2.00000 2 -27.4970 2.00000 3 -27.3177 2.00000 4 -27.3176 2.00000 5 -27.1982 2.00000 6 -27.1981 2.00000 7 -27.1919 2.00000 8 -27.1917 2.00000 9 -23.1997 2.00000 10 -23.1881 2.00000 11 -23.1304 2.00000 12 -23.1268 2.00000 13 -22.9989 2.00000 14 -22.9931 2.00000 15 -22.9296 2.00000 16 -22.9251 2.00000 17 -19.6357 2.00000 18 -19.6120 2.00000 19 -19.4891 2.00000 20 -19.4705 2.00000 21 -19.4654 2.00000 22 -19.4394 2.00000 23 -19.4080 2.00000 24 -19.3839 2.00000 25 -19.3730 2.00000 26 -19.3655 2.00000 27 -19.3644 2.00000 28 -19.3573 2.00000 29 -19.3285 2.00000 30 -19.3134 2.00000 31 -19.2664 2.00000 32 -19.2585 2.00000 33 -19.2216 2.00000 34 -19.2126 2.00000 35 -19.1651 2.00000 36 -19.1493 2.00000 37 -19.0158 2.00000 38 -18.9686 2.00000 39 -18.9668 2.00000 40 -18.9426 2.00000 41 -18.9250 2.00000 42 -18.9240 2.00000 43 -18.9100 2.00000 44 -18.8819 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-.640E-01 0.000E+00 0.809E+01 0.330E-03 0.562E-07 -.128E-03 ----------------------------------------------------------------------------------------------- -.502E-11 -.119E-09 0.294E-09 0.165E-12 0.801E-13 0.142E-13 0.107E-13 -.533E-14 0.142E-13 -.136E-10 -.427E-12 -.159E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27070 0.00000 4.01112 0.007128 -0.000000 0.037082 5.41585 0.00000 5.33840 -0.007128 -0.000000 -0.037082 3.00692 0.00000 8.57776 -0.004261 -0.000000 0.004058 15.67963 0.00000 0.77176 0.004261 -0.000000 -0.004058 22.60121 4.96615 7.91673 -0.009029 -0.004270 0.019942 15.52292 4.96615 1.53393 0.009029 -0.004270 -0.019942 5.80413 2.92486 1.48336 0.009029 0.004270 -0.019942 12.88242 2.92486 7.86616 -0.009029 0.004270 0.019942 9.34328 0.00000 4.67476 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.48388 3.94550 4.64948 0.000000 -0.000000 0.000000 14.20267 3.94550 4.70004 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-0.018341 -0.014598 -0.011393 6.24913 4.72176 6.62311 -0.018341 0.014598 -0.011393 12.43743 4.72176 2.72641 0.018341 0.014598 0.011393 13.01262 0.00000 7.62565 0.028572 -0.000000 -0.004215 5.67393 0.00000 1.72387 -0.028572 -0.000000 0.004215 12.09476 0.00000 8.93126 -0.007002 -0.000000 0.011257 6.59179 0.00000 0.41826 0.007002 -0.000000 -0.011257 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9146488008 eV energy without entropy= -690.9146488008 energy(sigma->0) = -690.91464880 d Force = 0.1590018E-02[ 0.137E-02, 0.181E-02] d Energy = 0.1626931E-02-0.369E-04 d Force = 0.1002094E+01[ 0.100E+01, 0.100E+01] d Ewald = 0.1823793E+01-0.822E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001627 1 .order -0.001622 -0.001847 -0.001397 (g-gl).g = 0.141E-01 g.g = 0.145E-01 gl.gl = 0.740E-02 g(Force) = 0.143E-01 g(Stress)= 0.196E-03 ortho =-0.523E-04 gamma = 1.90981 trial = 0.12832 opt step = 0.51329 (harmonic = 0.52712) maximal distance =0.01525869 next E = -690.916815 (d E = -0.00379) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1050236E-01 (-0.4039729E+00) number of electron 559.9999984 magnetization augmentation part 35.0499366 magnetization free energy = -0.677550798520E+03 energy without entropy= -0.677550798520E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) :-0.7666924E-02 (-0.9052526E-02) number of electron 559.9999984 magnetization augmentation part 35.0625159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9289 0.9289 free energy = -0.677558465443E+03 energy without entropy= -0.677558465443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.4486985E-03 (-0.1584234E-03) number of electron 559.9999984 magnetization augmentation part 35.0636066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4850 1.0541 1.9159 free energy = -0.677558016745E+03 energy without entropy= -0.677558016745E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.3800588E-04 (-0.1328983E-03) number of electron 559.9999984 magnetization augmentation part 35.0614755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3777 2.2066 0.9632 0.9632 free energy = -0.677557978739E+03 energy without entropy= -0.677557978739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.2139365E-04 (-0.2078434E-04) number of electron 559.9999984 magnetization augmentation part 35.0612583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3479 2.3762 1.0845 1.0845 0.8465 free energy = -0.677558000133E+03 energy without entropy= -0.677558000133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 250( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7936 total energy-change (2. order) :-0.2905908E-05 (-0.3895169E-05) number of electron 559.9999984 magnetization augmentation part 35.0612583 magnetization free energy = -0.677558003039E+03 energy without entropy= -0.677558003039E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7549 2 -34.7549 3 -34.5591 4 -34.5591 5 -34.4433 6 -34.4433 7 -34.4433 8 -34.4433 9 -38.1035 10 -38.5471 11 -38.3602 12 -38.3602 13 -38.4594 14 -38.4594 15 -38.4594 16 -38.4594 17 -94.6401 18 -94.6401 19 -94.6401 20 -94.6401 21 -94.5066 22 -94.5066 23 -94.5066 24 -94.5066 25 -93.5534 26 -93.5534 27 -93.1114 28 -93.1114 29 -92.9086 30 -92.9086 31 -92.9086 32 -92.9086 33 -74.2448 34 -74.2448 35 -74.2448 36 -74.2448 37 -74.3128 38 -74.3128 39 -74.3128 40 -74.3128 41 -74.1654 42 -74.1654 43 -74.1654 44 -74.1654 45 -74.2065 46 -74.2065 47 -74.2065 48 -74.2065 49 -74.2034 50 -74.2034 51 -74.2034 52 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0.810E+01 0.808E-03 0.768E-07 0.375E-03 ----------------------------------------------------------------------------------------------- -.216E-10 -.102E-10 0.345E-10 0.128E-12 0.351E-13 -.284E-13 -.364E-13 0.355E-14 -.355E-14 0.449E-11 -.929E-11 0.184E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27000 0.00000 4.01212 0.013389 -0.000000 0.033975 5.41385 0.00000 5.33743 -0.013389 0.000000 -0.033975 3.00709 0.00000 8.57888 -0.007294 0.000000 0.002578 15.67676 0.00000 0.77068 0.007294 0.000000 -0.002578 22.59684 4.96428 7.92004 -0.007229 -0.003539 0.012749 15.52150 4.96428 1.53120 0.007229 -0.003539 -0.012749 5.80426 2.92568 1.48036 0.007229 0.003539 -0.012749 12.87960 2.92568 7.86919 -0.007229 0.003539 0.012749 9.34193 0.00000 4.67478 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.48330 3.94498 4.64935 0.000000 0.000000 -0.000000 14.20055 3.94498 4.70020 0.000000 0.000000 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-0.000662 0.007679 12.43816 4.71941 2.72216 -0.025961 -0.000662 -0.007679 13.00973 0.00000 7.62522 -0.002595 0.000000 0.003027 5.67412 0.00000 1.72433 0.002595 -0.000000 -0.003027 12.09743 0.00000 8.93415 -0.015619 0.000000 0.030540 6.58642 0.00000 0.41540 0.015619 0.000000 -0.030540 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9168631697 eV energy without entropy= -690.9168631697 energy(sigma->0) = -690.91686317 d Force = 0.2175498E-02[ 0.241E-03, 0.411E-02] d Energy = 0.2214369E-02-0.389E-04 d Force = 0.2992626E+01[ 0.298E+01, 0.300E+01] d Ewald = 0.5458296E+01-0.247E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.1894694E-03 (-0.2188626E-01) number of electron 559.9999985 magnetization augmentation part 35.0607956 magnetization free energy = -0.677558189602E+03 energy without entropy= -0.677558189602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) :-0.4402958E-03 (-0.5095790E-03) number of electron 559.9999985 magnetization augmentation part 35.0619657 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9544 0.9544 free energy = -0.677558629898E+03 energy without entropy= -0.677558629898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.2556881E-04 (-0.1113560E-04) number of electron 559.9999985 magnetization augmentation part 35.0623388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5209 1.0590 1.9829 free energy = -0.677558604329E+03 energy without entropy= -0.677558604329E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 251( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.4428584E-06 (-0.7149574E-05) number of electron 559.9999985 magnetization augmentation part 35.0623388 magnetization free energy = -0.677558603886E+03 energy without entropy= -0.677558603886E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7535 2 -34.7535 3 -34.5589 4 -34.5589 5 -34.4420 6 -34.4420 7 -34.4420 8 -34.4420 9 -38.1005 10 -38.5492 11 -38.3594 12 -38.3594 13 -38.4606 14 -38.4606 15 -38.4606 16 -38.4606 17 -94.6417 18 -94.6417 19 -94.6417 20 -94.6417 21 -94.5042 22 -94.5042 23 -94.5042 24 -94.5042 25 -93.5527 26 -93.5527 27 -93.1136 28 -93.1136 29 -92.9061 30 -92.9061 31 -92.9061 32 -92.9061 33 -74.2445 34 -74.2444 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5.77199 -0.013823 -0.009320 0.001416 20.37500 5.24963 0.57083 0.001000 0.006335 -0.007892 17.74200 5.24963 8.88057 -0.001000 0.006335 0.007892 8.02511 2.64035 8.82967 -0.001000 -0.006335 0.007892 10.65811 2.64035 0.51993 0.001000 -0.006335 -0.007892 20.90164 5.94299 1.83127 -0.006787 0.033889 -0.012757 17.21537 5.94299 7.62013 0.006787 0.033889 0.012757 7.49848 1.94699 7.56922 0.006787 -0.033889 0.012757 11.18475 1.94699 1.78037 -0.006787 -0.033889 -0.012757 20.06868 2.60294 5.26563 -0.003001 -0.006023 -0.033125 18.04832 2.60294 4.18577 0.003001 -0.006023 0.033125 8.33143 5.28704 4.13486 0.003001 0.006023 0.033125 10.35179 5.28704 5.21473 -0.003001 0.006023 -0.033125 20.15252 1.68571 6.54468 -0.000270 -0.017340 -0.008183 17.96448 1.68571 2.90672 0.000270 -0.017340 0.008183 8.24759 6.20426 2.85582 0.000270 0.017340 0.008183 10.43563 6.20426 6.49378 -0.000270 0.017340 -0.008183 3.63097 1.97020 3.05897 0.010210 -0.004739 0.003008 15.05225 1.97020 6.29062 -0.010210 -0.004739 -0.003008 24.76914 5.91977 6.34152 -0.010210 0.004739 -0.003008 13.34786 5.91977 3.10988 0.010210 0.004739 0.003008 22.15490 3.17093 2.77211 -0.012752 -0.001920 0.000009 15.96210 3.17093 6.67929 0.012752 -0.001920 -0.000009 6.24521 4.71904 6.62839 0.012752 0.001920 -0.000009 12.43801 4.71904 2.72121 -0.012752 0.001920 0.000009 13.00905 0.00000 7.62519 -0.004232 0.000000 0.005429 5.67417 0.00000 1.72440 0.004232 0.000000 -0.005429 12.09779 0.00000 8.93510 -0.014943 0.000000 0.036452 6.58543 0.00000 0.41450 0.014943 0.000000 -0.036452 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9179957888 eV energy without entropy= -690.9179957888 energy(sigma->0) = -690.91799579 d Force = 0.1083009E-02[ 0.826E-03, 0.134E-02] d Energy = 0.1132619E-02-0.496E-04 d Force = 0.3648010E+00[ 0.363E+00, 0.367E+00] d Ewald = 0.6233888E+00-0.259E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001133 1 .order -0.001083 -0.001342 -0.000824 (g-gl).g = 0.569E-02 g.g = 0.634E-02 gl.gl = 0.145E-01 g(Force) = 0.628E-02 g(Stress)= 0.567E-04 ortho = 0.507E-03 gamma = 0.39276 trial = 0.20532 opt step = 0.36704 (harmonic = 0.53204) maximal distance =0.00443152 next E = -690.918345 (d E = -0.00148) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.9206960E-04 (-0.1359864E-01) number of electron 559.9999986 magnetization augmentation part 35.0617495 magnetization free energy = -0.677558512259E+03 energy without entropy= -0.677558512259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) :-0.2697795E-03 (-0.3160215E-03) number of electron 559.9999986 magnetization augmentation part 35.0627252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9676 0.9676 free energy = -0.677558782039E+03 energy without entropy= -0.677558782039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.1628880E-04 (-0.6968612E-05) number of electron 559.9999986 magnetization augmentation part 35.0630295 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5262 1.0533 1.9992 free energy = -0.677558765750E+03 energy without entropy= -0.677558765750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 252( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.3028254E-06 (-0.4625999E-05) number of electron 559.9999986 magnetization augmentation part 35.0630295 magnetization free energy = -0.677558765447E+03 energy without entropy= -0.677558765447E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7521 2 -34.7521 3 -34.5591 4 -34.5591 5 -34.4412 6 -34.4412 7 -34.4412 8 -34.4412 9 -38.0968 10 -38.5516 11 -38.3590 12 -38.3590 13 -38.4617 14 -38.4617 15 -38.4617 16 -38.4617 17 -94.6423 18 -94.6423 19 -94.6423 20 -94.6423 21 -94.5034 22 -94.5034 23 -94.5034 24 -94.5034 25 -93.5524 26 -93.5524 27 -93.1158 28 -93.1158 29 -92.9040 30 -92.9040 31 -92.9040 32 -92.9040 33 -74.2443 34 -74.2443 35 -74.2443 36 -74.2443 37 -74.3171 38 -74.3171 39 -74.3171 40 -74.3171 41 -74.1670 42 -74.1670 43 -74.1670 44 -74.1670 45 -74.2002 46 -74.2002 47 -74.2002 48 -74.2002 49 -74.2041 50 -74.2041 51 -74.2041 52 -74.2041 53 -74.1730 54 -74.1730 55 -74.1730 56 -74.1730 57 -74.3004 58 -74.3004 59 -74.3004 60 -74.3004 61 -73.8704 62 -73.8704 63 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0.00000 303 8.1018 0.00000 304 8.1764 0.00000 305 8.1936 0.00000 306 8.2787 0.00000 307 8.2815 0.00000 308 8.3212 0.00000 309 8.3583 0.00000 310 8.3661 0.00000 311 8.4232 0.00000 312 8.4338 0.00000 313 8.4912 0.00000 314 8.5166 0.00000 315 8.5185 0.00000 316 8.5350 0.00000 317 8.5628 0.00000 318 8.5758 0.00000 319 8.5791 0.00000 320 8.5950 0.00000 321 8.6395 0.00000 322 8.6581 0.00000 323 8.7879 0.00000 324 8.8023 0.00000 325 8.8439 0.00000 326 8.8763 0.00000 327 8.9071 0.00000 328 8.9102 0.00000 329 8.9537 0.00000 330 8.9759 0.00000 331 9.0210 0.00000 332 9.0453 0.00000 333 9.0979 0.00000 334 9.0995 0.00000 335 9.1869 0.00000 336 9.1899 0.00000 337 9.2201 0.00000 338 9.2403 0.00000 339 9.3488 0.00000 340 9.3513 0.00000 341 9.3714 0.00000 342 9.4290 0.00000 343 9.4343 0.00000 344 9.4346 0.00000 345 9.4437 0.00000 346 9.4729 0.00000 347 9.5346 0.00000 348 9.5432 0.00000 349 9.5436 0.00000 350 9.5891 0.00000 351 9.6025 0.00000 352 9.6368 0.00000 k-point 2 : 0.2500 0.0000 0.0000 band No. 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----------------------------------------------------------------------------------------------- -.142E-11 -.104E-09 -.141E-09 0.528E-12 0.177E-12 0.426E-12 0.533E-14 0.147E-13 -.355E-14 0.242E-12 0.498E-11 0.375E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26989 0.00000 4.01313 0.012618 0.000000 0.031057 5.41283 0.00000 5.33650 -0.012618 0.000000 -0.031057 3.00701 0.00000 8.57940 -0.007023 0.000000 0.002456 15.67572 0.00000 0.77023 0.007023 0.000000 -0.002456 22.59494 4.96378 7.92156 -0.005963 -0.003254 0.012156 15.52100 4.96378 1.52997 0.005963 -0.003254 -0.012156 5.80439 2.92621 1.47902 0.005963 0.003254 -0.012156 12.87833 2.92621 7.87061 -0.005963 0.003254 0.012156 9.34136 0.00000 4.67481 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 0.000000 4.48306 3.94499 4.64934 -0.000000 0.000000 0.000000 14.19967 3.94499 4.70029 -0.000000 0.000000 0.000000 19.27227 3.99590 2.41416 -0.000331 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2.72045 -0.002198 0.003718 0.006042 13.00852 0.00000 7.62517 -0.005500 0.000000 0.007569 5.67421 0.00000 1.72446 0.005500 0.000000 -0.007569 12.09807 0.00000 8.93584 -0.014428 0.000000 0.041435 6.58465 0.00000 0.41379 0.014428 0.000000 -0.041435 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9185717768 eV energy without entropy= -690.9185717768 energy(sigma->0) = -690.91857178 d Force = 0.5203405E-03[ 0.390E-03, 0.650E-03] d Energy = 0.5759879E-03-0.556E-04 d Force = 0.2842808E+00[ 0.283E+00, 0.286E+00] d Ewald = 0.4879795E+00-0.204E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.1502084E-02 (-0.5423928E-01) number of electron 559.9999986 magnetization augmentation part 35.0620270 magnetization free energy = -0.677557263666E+03 energy without entropy= -0.677557263666E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) :-0.1068916E-02 (-0.1251239E-02) number of electron 559.9999986 magnetization augmentation part 35.0639888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9599 0.9599 free energy = -0.677558332583E+03 energy without entropy= -0.677558332583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.6950049E-04 (-0.2757746E-04) number of electron 559.9999986 magnetization augmentation part 35.0646012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5246 1.0576 1.9916 free energy = -0.677558263082E+03 energy without entropy= -0.677558263082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.4244175E-05 (-0.1849802E-04) number of electron 559.9999986 magnetization augmentation part 35.0643974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4324 2.2887 1.0043 1.0043 free energy = -0.677558258838E+03 energy without entropy= -0.677558258838E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 253( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8160 total energy-change (2. order) :-0.1835469E-05 (-0.3076060E-05) number of electron 559.9999986 magnetization augmentation part 35.0643974 magnetization free energy = -0.677558260674E+03 energy without entropy= -0.677558260674E+03 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0.004269 8.31745 6.46270 0.53845 0.037072 0.029827 0.004269 10.36428 6.46270 8.81125 -0.037072 0.029827 -0.004269 20.82144 2.84302 1.61127 -0.016013 0.011954 0.026282 17.29238 2.84302 7.84050 0.016013 0.011954 -0.026282 7.57633 5.04699 7.78946 0.016013 -0.011954 -0.026282 11.10539 5.04699 1.56023 -0.016013 -0.011954 0.026282 22.42924 5.32507 4.98738 -0.006874 0.006586 0.010185 15.68457 5.32507 4.46439 0.006874 0.006586 -0.010185 5.96853 2.56493 4.41335 0.006874 -0.006586 -0.010185 12.71320 2.56493 4.93634 -0.006874 -0.006586 0.010185 3.37293 2.67681 0.10393 -0.003008 0.010062 0.012644 15.30880 2.67681 9.24576 0.003008 0.010062 -0.012644 25.02484 5.21320 9.29681 0.003008 -0.010062 -0.012644 13.08898 5.21320 0.15497 -0.003008 -0.010062 0.012644 0.64904 0.00000 1.97567 -0.040807 -0.000000 -0.041195 18.03269 0.00000 7.37402 0.040807 -0.000000 0.041195 9.78746 0.00000 6.64563 0.056846 -0.000000 -0.016548 8.89427 0.00000 2.70407 -0.056846 -0.000000 0.016548 3.46499 2.75131 6.00697 -0.016417 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5.94441 1.83354 0.027316 0.046453 0.002454 17.21590 5.94441 7.61823 -0.027316 0.046453 -0.002454 7.49986 1.94560 7.56719 -0.027316 -0.046453 -0.002454 11.18187 1.94560 1.78250 0.027316 -0.046453 0.002454 20.06645 2.60709 5.26361 -0.003178 -0.007554 -0.032380 18.04737 2.60709 4.18816 0.003178 -0.007554 0.032380 8.33132 5.28292 4.13712 0.003178 0.007554 0.032380 10.35041 5.28292 5.21257 -0.003178 0.007554 -0.032380 20.15216 1.68481 6.53899 0.000123 -0.016570 -0.008473 17.96166 1.68481 2.91278 -0.000123 -0.016570 0.008473 8.24562 6.20520 2.86174 -0.000123 0.016570 0.008473 10.43611 6.20520 6.48795 0.000123 0.016570 -0.008473 3.63249 1.97193 3.05780 0.011642 -0.002281 0.004415 15.04924 1.97193 6.29189 -0.011642 -0.002281 -0.004415 24.76528 5.91808 6.34293 -0.011642 0.002281 -0.004415 13.34854 5.91808 3.10884 0.011642 0.002281 0.004415 22.15371 3.17181 2.76999 0.018789 -0.007219 0.018105 15.96011 3.17181 6.68179 -0.018789 -0.007219 -0.018105 6.24407 4.71819 6.63075 -0.018789 0.007219 -0.018105 12.43766 4.71819 2.71895 0.018789 0.007219 0.018105 13.00745 0.00000 7.62512 -0.008248 -0.000000 0.011962 5.67428 0.00000 1.72457 0.008248 -0.000000 -0.011962 12.09864 0.00000 8.93732 -0.013432 -0.000000 0.051526 6.58309 0.00000 0.41237 0.013432 -0.000000 -0.051526 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9188839355 eV energy without entropy= -690.9188839355 energy(sigma->0) = -690.91888394 d Force = 0.2796106E-03[-0.221E-03, 0.781E-03] d Energy = 0.3121588E-03-0.325E-04 d Force = 0.5604335E+00[ 0.555E+00, 0.566E+00] d Ewald = 0.9678527E+00-0.407E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.6699862E-03 (-0.2199630E-01) number of electron 559.9999988 magnetization augmentation part 35.0643075 magnetization free energy = -0.677558928824E+03 energy without entropy= -0.677558928824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.4474038E-03 (-0.4963643E-03) number of electron 559.9999988 magnetization augmentation part 35.0641972 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9003 0.9003 free energy = -0.677559376228E+03 energy without entropy= -0.677559376228E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.1795244E-04 (-0.8598453E-05) number of electron 559.9999988 magnetization augmentation part 35.0642845 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 1.0710 1.8756 free energy = -0.677559358276E+03 energy without entropy= -0.677559358276E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 254( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.1056949E-05 (-0.6535138E-05) number of electron 559.9999988 magnetization augmentation part 35.0642845 magnetization free energy = -0.677559357219E+03 energy without entropy= -0.677559357219E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7487 2 -34.7487 3 -34.5609 4 -34.5609 5 -34.4400 6 -34.4400 7 -34.4400 8 -34.4400 9 -38.0897 10 -38.5559 11 -38.3580 12 -38.3580 13 -38.4642 14 -38.4642 15 -38.4642 16 -38.4642 17 -94.6434 18 -94.6434 19 -94.6434 20 -94.6434 21 -94.5013 22 -94.5013 23 -94.5013 24 -94.5013 25 -93.5520 26 -93.5520 27 -93.1219 28 -93.1219 29 -92.8998 30 -92.8998 31 -92.8998 32 -92.8998 33 -74.2440 34 -74.2440 35 -74.2440 36 -74.2440 37 -74.3209 38 -74.3209 39 -74.3209 40 -74.3209 41 -74.1676 42 -74.1676 43 -74.1676 44 -74.1676 45 -74.1955 46 -74.1955 47 -74.1955 48 -74.1955 49 -74.2032 50 -74.2032 51 -74.2032 52 -74.2032 53 -74.1732 54 -74.1732 55 -74.1732 56 -74.1732 57 -74.3026 58 -74.3026 59 -74.3026 60 -74.3026 61 -73.8684 62 -73.8684 63 -73.8684 64 -73.8684 65 -74.7065 66 -74.7065 67 -74.0168 68 -74.0168 69 -74.6404 70 -74.6404 71 -74.6404 72 -74.6404 73 -74.4885 74 -74.4885 75 -74.4885 76 -74.4885 77 -74.8090 78 -74.8090 79 -74.8090 80 -74.8090 81 -74.6388 82 -74.6388 83 -74.6388 84 -74.6388 85 -74.6570 86 -74.6570 87 -38.2249 88 -38.2249 89 -38.5939 90 -38.5939 91 -37.3211 92 -37.3211 93 -38.0556 94 -38.0556 95 -37.7717 96 -37.7717 97 -37.7717 98 -37.7717 99 -38.1654 100 -38.1653 101 -38.1654 102 -38.1653 103 -38.0201 104 -38.0202 105 -38.0201 106 -38.0202 107 -37.8955 108 -37.8955 109 -37.8955 110 -37.8955 111 -38.3158 112 -38.3156 113 -38.3158 114 -38.3156 115 -38.4090 116 -38.4090 117 -38.4090 118 -38.4090 119 -38.1448 120 -38.1448 121 -38.1448 122 -38.1448 123 -37.9014 124 -37.9014 125 -37.9014 126 -37.9014 127 -38.1706 128 -38.1706 129 -38.2926 130 -38.2926 E-fermi : 0.1401 XC(G=0): -8.9106 alpha+bet : -8.3058 Fermi energy: 0.1401484321 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4903 2.00000 2 -27.4903 2.00000 3 -27.3182 2.00000 4 -27.3181 2.00000 5 -27.1907 2.00000 6 -27.1905 2.00000 7 -27.1842 2.00000 8 -27.1839 2.00000 9 -23.1867 2.00000 10 -23.1749 2.00000 11 -23.1175 2.00000 12 -23.1137 2.00000 13 -23.0092 2.00000 14 -23.0035 2.00000 15 -22.9397 2.00000 16 -22.9351 2.00000 17 -19.6349 2.00000 18 -19.6113 2.00000 19 -19.4857 2.00000 20 -19.4681 2.00000 21 -19.4631 2.00000 22 -19.4335 2.00000 23 -19.4150 2.00000 24 -19.3792 2.00000 25 -19.3748 2.00000 26 -19.3695 2.00000 27 -19.3540 2.00000 28 -19.3520 2.00000 29 -19.3301 2.00000 30 -19.3207 2.00000 31 -19.2646 2.00000 32 -19.2564 2.00000 33 -19.2187 2.00000 34 -19.2106 2.00000 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24.76375 5.91744 6.34332 -0.011113 0.002323 -0.004506 13.34901 5.91744 3.10833 0.011113 0.002323 0.004506 22.15353 3.17217 2.76898 0.019163 -0.007497 0.019156 15.95922 3.17217 6.68267 -0.019163 -0.007497 -0.019156 6.24343 4.71793 6.63170 -0.019163 0.007497 -0.019156 12.43774 4.71793 2.71802 0.019163 0.007497 0.019156 13.00675 0.00000 7.62519 -0.004599 -0.000000 0.013946 5.67442 0.00000 1.72453 0.004599 0.000000 -0.013946 12.09892 0.00000 8.93869 -0.011922 0.000000 0.040796 6.58225 0.00000 0.41103 0.011922 -0.000000 -0.040796 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9197684018 eV energy without entropy= -690.9197684018 energy(sigma->0) = -690.91976840 d Force = 0.8305059E-03[ 0.686E-03, 0.975E-03] d Energy = 0.8844662E-03-0.540E-04 d Force = 0.4530882E+00[ 0.452E+00, 0.454E+00] d Ewald = 0.3519225E+00 0.101E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000884 1 .order -0.000841 -0.000985 -0.000696 (g-gl).g = 0.893E-02 g.g = 0.782E-02 gl.gl = 0.634E-02 g(Force) = 0.766E-02 g(Stress)= 0.162E-03 ortho =-0.752E-03 gamma = 1.40950 trial = 0.14563 opt step = 0.27491 (harmonic = 0.49731) maximal distance =0.00479071 next E = -690.920108 (d E = -0.00122) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.4638012E-03 (-0.1739161E-01) number of electron 559.9999989 magnetization augmentation part 35.0642284 magnetization free energy = -0.677559822077E+03 energy without entropy= -0.677559822077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.3483288E-03 (-0.3912668E-03) number of electron 559.9999989 magnetization augmentation part 35.0641474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9092 0.9092 free energy = -0.677560170406E+03 energy without entropy= -0.677560170406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.1385192E-04 (-0.7194278E-05) number of electron 559.9999989 magnetization augmentation part 35.0642472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 1.0719 1.8671 free energy = -0.677560156554E+03 energy without entropy= -0.677560156554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 255( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.2475936E-06 (-0.5345469E-05) number of electron 559.9999989 magnetization augmentation part 35.0642472 magnetization free energy = -0.677560156306E+03 energy without entropy= -0.677560156306E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7485 2 -34.7485 3 -34.5623 4 -34.5623 5 -34.4405 6 -34.4405 7 -34.4405 8 -34.4405 9 -38.0910 10 -38.5547 11 -38.3580 12 -38.3580 13 -38.4643 14 -38.4643 15 -38.4643 16 -38.4643 17 -94.6435 18 -94.6435 19 -94.6435 20 -94.6435 21 -94.5006 22 -94.5006 23 -94.5006 24 -94.5006 25 -93.5522 26 -93.5522 27 -93.1233 28 -93.1233 29 -92.9001 30 -92.9001 31 -92.9001 32 -92.9001 33 -74.2437 34 -74.2437 35 -74.2437 36 -74.2437 37 -74.3210 38 -74.3211 39 -74.3210 40 -74.3211 41 -74.1663 42 -74.1663 43 -74.1663 44 -74.1663 45 -74.1974 46 -74.1974 47 -74.1974 48 -74.1974 49 -74.2013 50 -74.2013 51 -74.2013 52 -74.2013 53 -74.1715 54 -74.1715 55 -74.1715 56 -74.1715 57 -74.3021 58 -74.3021 59 -74.3021 60 -74.3021 61 -73.8706 62 -73.8706 63 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0.452E-10 -.250E-10 0.328E-09 0.217E-12 0.307E-12 0.142E-12 -.711E-14 0.000E+00 -.195E-13 -.103E-10 -.325E-10 0.449E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27000 0.00000 4.01530 0.012967 -0.000000 0.025501 5.41067 0.00000 5.33444 -0.012967 0.000000 -0.025501 3.00659 0.00000 8.58077 -0.008063 0.000000 0.001354 15.67408 0.00000 0.76896 0.008063 0.000000 -0.001354 22.59144 4.96286 7.92443 -0.004900 -0.001700 0.006962 15.52037 4.96286 1.52710 0.004900 -0.001700 -0.006962 5.80481 2.92732 1.47620 0.004900 0.001700 -0.006962 12.87587 2.92732 7.87354 -0.004900 0.001700 0.006962 9.34034 0.00000 4.67487 -0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.48255 3.94509 4.64942 -0.000000 0.000000 -0.000000 14.19812 3.94509 4.70032 -0.000000 0.000000 -0.000000 19.26944 3.99557 2.41335 -0.000893 -0.009035 -0.022702 18.84237 3.99557 7.03818 0.000893 -0.009035 0.022702 9.12681 3.89462 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5.67455 0.00000 1.72449 0.001233 0.000000 -0.015775 12.09916 0.00000 8.93990 -0.010584 -0.000000 0.031390 6.58151 0.00000 0.40983 0.010584 0.000000 -0.031390 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9203732854 eV energy without entropy= -690.9203732854 energy(sigma->0) = -690.92037329 d Force = 0.5270822E-03[ 0.445E-03, 0.609E-03] d Energy = 0.6048836E-03-0.778E-04 d Force = 0.4006826E+00[ 0.400E+00, 0.401E+00] d Ewald = 0.3108433E+00 0.898E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.2284256E-03 (-0.6942586E-01) number of electron 559.9999990 magnetization augmentation part 35.0641488 magnetization free energy = -0.677559928128E+03 energy without entropy= -0.677559928128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.1387903E-02 (-0.1554001E-02) number of electron 559.9999991 magnetization augmentation part 35.0640215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8973 0.8973 free energy = -0.677561316031E+03 energy without entropy= -0.677561316031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.5926583E-04 (-0.2813163E-04) number of electron 559.9999991 magnetization augmentation part 35.0641841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4669 1.0762 1.8576 free energy = -0.677561256765E+03 energy without entropy= -0.677561256765E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.4142399E-05 (-0.2131389E-04) number of electron 559.9999991 magnetization augmentation part 35.0643325 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3846 2.2043 0.9747 0.9747 free energy = -0.677561252623E+03 energy without entropy= -0.677561252623E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 256( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8160 total energy-change (2. order) :-0.2099936E-05 (-0.3251119E-05) number of electron 559.9999991 magnetization augmentation part 35.0643325 magnetization free energy = -0.677561254723E+03 energy without entropy= -0.677561254723E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7479 2 -34.7479 3 -34.5652 4 -34.5652 5 -34.4415 6 -34.4415 7 -34.4415 8 -34.4415 9 -38.0937 10 -38.5522 11 -38.3578 12 -38.3578 13 -38.4645 14 -38.4645 15 -38.4645 16 -38.4645 17 -94.6438 18 -94.6438 19 -94.6438 20 -94.6438 21 -94.4993 22 -94.4993 23 -94.4993 24 -94.4993 25 -93.5526 26 -93.5526 27 -93.1260 28 -93.1260 29 -92.9007 30 -92.9007 31 -92.9007 32 -92.9007 33 -74.2430 34 -74.2430 35 -74.2430 36 -74.2430 37 -74.3212 38 -74.3212 39 -74.3212 40 -74.3212 41 -74.1634 42 -74.1634 43 -74.1634 44 -74.1634 45 -74.2015 46 -74.2015 47 -74.2015 48 -74.2015 49 -74.1971 50 -74.1971 51 -74.1971 52 -74.1971 53 -74.1677 54 -74.1677 55 -74.1677 56 -74.1677 57 -74.3017 58 -74.3017 59 -74.3017 60 -74.3017 61 -73.8750 62 -73.8750 63 -73.8750 64 -73.8750 65 -74.7020 66 -74.7020 67 -74.0161 68 -74.0161 69 -74.6428 70 -74.6428 71 -74.6428 72 -74.6428 73 -74.4909 74 -74.4909 75 -74.4909 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----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9210663484 eV energy without entropy= -690.9210663484 energy(sigma->0) = -690.92106635 d Force = 0.6062310E-03[ 0.322E-03, 0.890E-03] d Energy = 0.6930631E-03-0.868E-04 d Force = 0.7969060E+00[ 0.794E+00, 0.800E+00] d Ewald = 0.6171689E+00 0.180E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.5106751E-02 (-0.2772772E+00) number of electron 559.9999994 magnetization augmentation part 35.0640072 magnetization free energy = -0.677556145871E+03 energy without entropy= -0.677556145871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.5570273E-02 (-0.6208570E-02) number of electron 559.9999994 magnetization augmentation part 35.0638528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8916 0.8916 free energy = -0.677561716145E+03 energy without entropy= -0.677561716145E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.2416137E-03 (-0.1097913E-03) number of electron 559.9999994 magnetization augmentation part 35.0640354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 1.0767 1.8593 free energy = -0.677561474531E+03 energy without entropy= -0.677561474531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.2182853E-04 (-0.8444720E-04) number of electron 559.9999994 magnetization augmentation part 35.0642612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3850 2.2010 0.9769 0.9769 free energy = -0.677561452702E+03 energy without entropy= -0.677561452702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.9257463E-05 (-0.1314717E-04) number of electron 559.9999994 magnetization augmentation part 35.0640940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3619 2.5095 1.0647 1.0647 0.8089 free energy = -0.677561461960E+03 energy without entropy= -0.677561461960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 257( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8032 total energy-change (2. order) :-0.1837914E-05 (-0.2983666E-05) number of electron 559.9999994 magnetization augmentation part 35.0640940 magnetization free energy = -0.677561463798E+03 energy without entropy= -0.677561463798E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7468 2 -34.7468 3 -34.5711 4 -34.5711 5 -34.4437 6 -34.4437 7 -34.4437 8 -34.4437 9 -38.0991 10 -38.5473 11 -38.3575 12 -38.3575 13 -38.4651 14 -38.4651 15 -38.4651 16 -38.4651 17 -94.6445 18 -94.6445 19 -94.6445 20 -94.6445 21 -94.4965 22 -94.4965 23 -94.4965 24 -94.4965 25 -93.5532 26 -93.5532 27 -93.1316 28 -93.1316 29 -92.9017 30 -92.9017 31 -92.9017 32 -92.9017 33 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-0.008153 -0.001747 -0.004594 24.75422 5.91349 6.34569 -0.008153 0.001747 -0.004594 13.35192 5.91349 3.10514 0.008153 0.001747 0.004594 22.15247 3.17439 2.76272 0.021039 -0.008767 0.024788 15.95367 3.17439 6.68812 -0.021039 -0.008767 -0.024788 6.23945 4.71632 6.63763 -0.021039 0.008767 -0.024788 12.43825 4.71632 2.71222 0.021039 0.008767 0.024788 13.00240 0.00000 7.62561 0.018663 -0.000000 0.026902 5.67530 0.00000 1.72424 -0.018663 -0.000000 -0.026902 12.10061 0.00000 8.94717 -0.002705 -0.000000 -0.024611 6.57708 0.00000 0.40268 0.002705 -0.000000 0.024611 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9203955109 eV energy without entropy= -690.9203955109 energy(sigma->0) = -690.92039551 d Force =-0.7690074E-03[-0.218E-02, 0.644E-03] d Energy =-0.6708376E-03-0.982E-04 d Force = 0.1575902E+01[ 0.156E+01, 0.159E+01] d Ewald = 0.1216217E+01 0.360E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.2886224E-02 (-0.1584563E+00) number of electron 559.9999991 magnetization augmentation part 35.0645032 magnetization free energy = -0.677558575736E+03 energy without entropy= -0.677558575736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.3135870E-02 (-0.3511858E-02) number of electron 559.9999991 magnetization augmentation part 35.0648243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8811 0.8811 free energy = -0.677561711606E+03 energy without entropy= -0.677561711606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.1501772E-03 (-0.6270841E-04) number of electron 559.9999991 magnetization augmentation part 35.0643085 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4627 1.0810 1.8444 free energy = -0.677561561428E+03 energy without entropy= -0.677561561428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.1786247E-04 (-0.4953615E-04) number of electron 559.9999991 magnetization augmentation part 35.0639479 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 2.1934 0.9743 0.9743 free energy = -0.677561543566E+03 energy without entropy= -0.677561543566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 258( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.6432187E-05 (-0.7742438E-05) number of electron 559.9999991 magnetization augmentation part 35.0639479 magnetization free energy = -0.677561549998E+03 energy without entropy= -0.677561549998E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7479 2 -34.7479 3 -34.5672 4 -34.5672 5 -34.4425 6 -34.4425 7 -34.4425 8 -34.4425 9 -38.0954 10 -38.5496 11 -38.3579 12 -38.3579 13 -38.4644 14 -38.4644 15 -38.4644 16 -38.4644 17 -94.6437 18 -94.6437 19 -94.6437 20 -94.6437 21 -94.4989 22 -94.4989 23 -94.4989 24 -94.4989 25 -93.5526 26 -93.5526 27 -93.1277 28 -93.1277 29 -92.9010 30 -92.9010 31 -92.9010 32 -92.9010 33 -74.2423 34 -74.2423 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5.91520 6.34466 -0.009559 0.001997 -0.004452 13.35066 5.91520 3.10652 0.009559 0.001997 0.004452 22.15293 3.17343 2.76542 0.020343 -0.008190 0.022236 15.95607 3.17343 6.68576 -0.020343 -0.008190 -0.022236 6.24117 4.71701 6.63506 -0.020343 0.008190 -0.022236 12.43803 4.71701 2.71473 0.020343 0.008190 0.022236 13.00428 0.00000 7.62543 0.009559 0.000000 0.021118 5.67492 0.00000 1.72436 -0.009559 0.000000 -0.021118 12.09988 0.00000 8.94350 -0.006498 0.000000 0.003733 6.57932 0.00000 0.40629 0.006498 0.000000 -0.003733 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9211558347 eV energy without entropy= -690.9211558347 energy(sigma->0) = -690.92115583 d Force = 0.8246113E-03[-0.204E-05, 0.165E-02] d Energy = 0.7603238E-03 0.643E-04 d Force =-0.1190441E+01[-0.120E+01,-0.118E+01] d Ewald =-0.9181184E+00-0.272E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1638782E-02 (-0.3844975E-01) number of electron 559.9999993 magnetization augmentation part 35.0651765 magnetization free energy = -0.677563182348E+03 energy without entropy= -0.677563182348E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.7640765E-03 (-0.9032236E-03) number of electron 559.9999993 magnetization augmentation part 35.0641263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9995 0.9995 free energy = -0.677563946425E+03 energy without entropy= -0.677563946425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.6890971E-04 (-0.2112308E-04) number of electron 559.9999993 magnetization augmentation part 35.0636419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5665 1.0334 2.0996 free energy = -0.677563877515E+03 energy without entropy= -0.677563877515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) : 0.7275674E-05 (-0.1510044E-04) number of electron 559.9999993 magnetization augmentation part 35.0636859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 2.3570 1.0207 1.0207 free energy = -0.677563870239E+03 energy without entropy= -0.677563870239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 259( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) : 0.8366624E-07 (-0.2786691E-05) number of electron 559.9999993 magnetization augmentation part 35.0636859 magnetization free energy = -0.677563870156E+03 energy without entropy= -0.677563870156E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7467 2 -34.7467 3 -34.5688 4 -34.5688 5 -34.4418 6 -34.4418 7 -34.4418 8 -34.4418 9 -38.0979 10 -38.5521 11 -38.3577 12 -38.3577 13 -38.4665 14 -38.4665 15 -38.4665 16 -38.4665 17 -94.6403 18 -94.6403 19 -94.6403 20 -94.6403 21 -94.5033 22 -94.5033 23 -94.5033 24 -94.5033 25 -93.5535 26 -93.5535 27 -93.1299 28 -93.1299 29 -92.9015 30 -92.9015 31 -92.9015 32 -92.9015 33 -74.2460 34 -74.2460 35 -74.2460 36 -74.2460 37 -74.3204 38 -74.3205 39 -74.3204 40 -74.3205 41 -74.1592 42 -74.1592 43 -74.1592 44 -74.1592 45 -74.2017 46 -74.2017 47 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15.95456 3.17381 6.68607 0.003389 -0.003468 -0.009734 6.23996 4.71691 6.63580 0.003389 0.003468 -0.009734 12.43827 4.71691 2.71354 -0.003389 0.003468 0.009734 13.00332 0.00000 7.62545 -0.004527 -0.000000 0.030055 5.67491 0.00000 1.72389 0.004527 -0.000000 -0.030055 12.09980 0.00000 8.94486 -0.004988 -0.000000 0.007480 6.57842 0.00000 0.40448 0.004988 -0.000000 -0.007480 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9227375981 eV energy without entropy= -690.9227375981 energy(sigma->0) = -690.92273760 d Force = 0.1527462E-02[ 0.105E-02, 0.200E-02] d Energy = 0.1581763E-02-0.543E-04 d Force = 0.1266545E+01[ 0.126E+01, 0.127E+01] d Ewald = 0.7961192E+00 0.470E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001582 1 .order -0.001579 -0.002052 -0.001106 (g-gl).g = 0.527E-02 g.g = 0.820E-02 gl.gl = 0.782E-02 g(Force) = 0.806E-02 g(Stress)= 0.142E-03 ortho = 0.918E-04 gamma = 0.67362 trial = 0.24837 opt step = 0.53887 (harmonic = 0.53887) maximal distance =0.00678296 next E = -690.923382 (d E = -0.00223) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.5638818E-03 (-0.5261940E-01) number of electron 559.9999995 magnetization augmentation part 35.0649385 magnetization free energy = -0.677564434121E+03 energy without entropy= -0.677564434121E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) :-0.1079105E-02 (-0.1260801E-02) number of electron 559.9999995 magnetization augmentation part 35.0637222 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0002 1.0002 free energy = -0.677565513226E+03 energy without entropy= -0.677565513226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.8348828E-04 (-0.2861250E-04) number of electron 559.9999995 magnetization augmentation part 35.0631679 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5698 1.0293 2.1103 free energy = -0.677565429738E+03 energy without entropy= -0.677565429738E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) : 0.5423601E-05 (-0.1970929E-04) number of electron 559.9999995 magnetization augmentation part 35.0632338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4763 2.3666 1.0311 1.0311 free energy = -0.677565424314E+03 energy without entropy= -0.677565424314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 260( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8288 total energy-change (2. order) : 0.1838853E-06 (-0.3872366E-05) number of electron 559.9999995 magnetization augmentation part 35.0632338 magnetization free energy = -0.677565424130E+03 energy without entropy= -0.677565424130E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7450 2 -34.7450 3 -34.5714 4 -34.5714 5 -34.4411 6 -34.4411 7 -34.4411 8 -34.4411 9 -38.1007 10 -38.5550 11 -38.3571 12 -38.3571 13 -38.4690 14 -38.4690 15 -38.4690 16 -38.4690 17 -94.6364 18 -94.6364 19 -94.6364 20 -94.6364 21 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-0.008270 0.000954 15.03951 1.97712 6.29411 -0.004451 -0.008270 -0.000954 24.75377 5.91394 6.34389 -0.004451 0.008270 -0.000954 13.35184 5.91394 3.10448 0.004451 0.008270 0.000954 22.15281 3.17426 2.76193 -0.030801 0.002064 -0.004794 15.95280 3.17426 6.68644 0.030801 0.002064 0.004794 6.23854 4.71680 6.63666 0.030801 -0.002064 0.004794 12.43855 4.71680 2.71215 -0.030801 -0.002064 -0.004794 13.00220 0.00000 7.62547 -0.020050 0.000000 0.040353 5.67489 0.00000 1.72334 0.020050 0.000000 -0.040353 12.09971 0.00000 8.94645 -0.003020 0.000000 0.012137 6.57738 0.00000 0.40236 0.003020 0.000000 -0.012137 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9234148809 eV energy without entropy= -690.9234148809 energy(sigma->0) = -690.92341488 d Force = 0.6044223E-03[-0.218E-04, 0.123E-02] d Energy = 0.6772828E-03-0.729E-04 d Force = 0.1469466E+01[ 0.146E+01, 0.148E+01] d Ewald = 0.9193026E+00 0.550E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1258242E-02 (-0.1883244E-01) number of electron 559.9999997 magnetization augmentation part 35.0639666 magnetization free energy = -0.677566682556E+03 energy without entropy= -0.677566682556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8896 total energy-change (2. order) :-0.3824533E-03 (-0.4807188E-03) number of electron 559.9999997 magnetization augmentation part 35.0637371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0344 1.0344 free energy = -0.677567065009E+03 energy without entropy= -0.677567065009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.3894091E-04 (-0.1244672E-04) number of electron 559.9999997 magnetization augmentation part 35.0634416 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5026 1.0577 1.9474 free energy = -0.677567026068E+03 energy without entropy= -0.677567026068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 261( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) : 0.7046452E-05 (-0.7300862E-05) number of electron 559.9999997 magnetization augmentation part 35.0634416 magnetization free energy = -0.677567019022E+03 energy without entropy= -0.677567019022E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7436 2 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0.002 0.003 0.000 0.001 -0.005 0.000 -0.004 -0.003 0.000 0.004 0.007 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3142625 Edisp (eV): -13.35740 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1217.18463 1217.18463 1217.18463 Ewald -5696.98120 -8502.70512 -7630.49723 0.00000 -0.00000 425.02735 Hartree 5592.11995 3657.73803 4216.89444 -0.00002 -0.00002 236.65001 E(xc) -2512.66561 -2516.37478 -2515.24426 0.00023 0.00001 1.59671 Local -8248.89568 -3696.87646 -4980.96720 0.00196 0.00007 -603.96735 n-local -694.35464 -701.19111 -696.46225 0.01320 -0.00704 -1.39313 augment 156.55926 168.01578 157.29325 -0.00066 0.00017 -3.45363 Kinetic 10200.50168 10388.50570 10245.68213 0.04954 -0.00362 -55.02574 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.68490 -14.30474 -13.85543 -0.00000 0.00000 0.25308 ------------------------------------------------------------------------------------- Total -0.21652 -0.00805 0.02808 0.00000 0.00000 -0.31270 in kB -0.24453 -0.00909 0.03172 0.00000 0.00000 -0.35316 external pressure = -0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1418.63 direct lattice vectors reciprocal lattice vectors 19.426942278 0.000000000 0.098228392 0.051453753 -0.063359522 0.004183230 9.713471139 7.891473730 0.049114196 0.000000000 0.126719043 0.000000000 -0.752007691 0.000000000 9.249699641 -0.000546420 0.000000000 0.108067194 length of vectors 19.427190612 12.515162460 9.280218695 0.081727701 0.126719043 0.108068576 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.005957 0.010273 8.34660 2.25235 7.97236 0.009978 0.005957 0.010273 10.32834 2.25235 1.37557 -0.009978 0.005957 -0.010273 19.59043 2.35176 6.07409 -0.007115 0.002817 -0.002638 18.51145 2.35176 3.37206 0.007115 0.002817 0.002638 8.79798 5.53971 3.32295 0.007115 -0.002817 0.002638 9.87696 5.53971 6.02498 -0.007115 -0.002817 -0.002638 3.57006 2.96207 3.12656 0.015507 -0.003756 0.006908 15.10488 2.96207 6.22137 -0.015507 -0.003756 -0.006908 24.81835 4.92940 6.27048 -0.015507 0.003756 -0.006908 13.28353 4.92940 3.17567 0.015507 0.003756 0.006908 12.06656 0.00000 7.96601 -0.007659 0.000000 0.005259 6.60837 0.00000 1.38192 0.007659 0.000000 -0.005259 1.60112 0.00000 2.22523 -0.014081 0.000000 0.003812 17.07381 0.00000 7.12270 0.014081 0.000000 -0.003812 0.14791 0.00000 2.81108 0.007981 0.000000 -0.004710 18.52702 0.00000 6.53685 -0.007981 0.000000 0.004710 10.64623 0.00000 7.13347 0.025693 0.000000 -0.009397 8.02870 0.00000 2.21446 -0.025693 0.000000 0.009397 9.08332 0.00000 7.31877 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2.62006 4.19493 0.002006 -0.013411 0.014266 8.33088 5.27142 4.14582 0.002006 0.013411 0.014266 10.34405 5.27142 5.20211 -0.002006 0.013411 -0.014266 20.14951 1.68093 6.51565 0.001493 -0.011791 -0.016607 17.95237 1.68093 2.93051 -0.001493 -0.011791 0.016607 8.23890 6.21054 2.88139 -0.001493 0.011791 0.016607 10.43603 6.21054 6.46654 0.001493 0.011791 -0.016607 3.63787 1.97763 3.05427 0.003808 -0.014063 0.000558 15.03706 1.97763 6.29366 -0.003808 -0.014063 -0.000558 24.75053 5.91384 6.34277 -0.003808 0.014063 -0.000558 13.35134 5.91384 3.10338 0.003808 0.014063 0.000558 22.15087 3.17464 2.75995 -0.014928 -0.003160 0.004640 15.95101 3.17464 6.68620 0.014928 -0.003160 -0.004640 6.23754 4.71684 6.63709 0.014928 0.003160 -0.004640 12.43740 4.71684 2.71084 -0.014928 0.003160 0.004640 13.00017 0.00000 7.62570 -0.011357 0.000000 0.037635 5.67477 0.00000 1.72223 0.011357 0.000000 -0.037635 12.09853 0.00000 8.94722 -0.003570 0.000000 0.010362 6.57640 0.00000 0.40070 0.003570 0.000000 -0.010362 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9244201741 eV energy without entropy= -690.9244201741 energy(sigma->0) = -690.92442017 d Force = 0.8915525E-03[ 0.560E-03, 0.122E-02] d Energy = 0.1005293E-02-0.114E-03 d Force = 0.1157166E+01[ 0.115E+01, 0.116E+01] d Ewald = 0.7918766E+00 0.365E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001005 1 .order -0.000976 -0.001332 -0.000621 (g-gl).g = 0.451E-02 g.g = 0.425E-02 gl.gl = 0.820E-02 g(Force) = 0.403E-02 g(Stress)= 0.220E-03 ortho = 0.166E-03 gamma = 0.55039 trial = 0.30647 opt step = 0.57406 (harmonic = 0.57406) maximal distance =0.00452380 next E = -690.924662 (d E = -0.00125) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) :-0.6102415E-03 (-0.1440450E-01) number of electron 559.9999998 magnetization augmentation part 35.0640166 magnetization free energy = -0.677567636310E+03 energy without entropy= -0.677567636310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.2889121E-03 (-0.3684190E-03) number of electron 559.9999998 magnetization augmentation part 35.0637733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0482 1.0482 free energy = -0.677567925222E+03 energy without entropy= -0.677567925222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.3009515E-04 (-0.9878053E-05) number of electron 559.9999998 magnetization augmentation part 35.0634993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5020 1.0477 1.9564 free energy = -0.677567895127E+03 energy without entropy= -0.677567895127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 262( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.5013026E-05 (-0.5901060E-05) number of electron 559.9999998 magnetization augmentation part 35.0634993 magnetization free energy = -0.677567890114E+03 energy without entropy= -0.677567890114E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7423 2 -34.7423 3 -34.5751 4 -34.5751 5 -34.4437 6 -34.4437 7 -34.4437 8 -34.4437 9 -38.0937 10 -38.5522 11 -38.3566 12 -38.3566 13 -38.4696 14 -38.4696 15 -38.4696 16 -38.4696 17 -94.6325 18 -94.6325 19 -94.6325 20 -94.6325 21 -94.5135 22 -94.5135 23 -94.5135 24 -94.5135 25 -93.5539 26 -93.5539 27 -93.1386 28 -93.1386 29 -92.9004 30 -92.9004 31 -92.9004 32 -92.9004 33 -74.2485 34 -74.2485 35 -74.2485 36 -74.2485 37 -74.3160 38 -74.3160 39 -74.3160 40 -74.3160 41 -74.1545 42 -74.1545 43 -74.1545 44 -74.1545 45 -74.1885 46 -74.1884 47 -74.1885 48 -74.1884 49 -74.2052 50 -74.2052 51 -74.2052 52 -74.2052 53 -74.1774 54 -74.1774 55 -74.1774 56 -74.1774 57 -74.2966 58 -74.2966 59 -74.2966 60 -74.2966 61 -73.8895 62 -73.8895 63 -73.8895 64 -73.8895 65 -74.7045 66 -74.7045 67 -74.0144 68 -74.0144 69 -74.6388 70 -74.6388 71 -74.6388 72 -74.6388 73 -74.4955 74 -74.4955 75 -74.4955 76 -74.4955 77 -74.7977 78 -74.7977 79 -74.7977 80 -74.7977 81 -74.6406 82 -74.6406 83 -74.6406 84 -74.6406 85 -74.6445 86 -74.6445 87 -38.2173 88 -38.2173 89 -38.5898 90 -38.5898 91 -37.3266 92 -37.3266 93 -38.0514 94 -38.0514 95 -37.7607 96 -37.7607 97 -37.7607 98 -37.7607 99 -38.1689 100 -38.1688 101 -38.1689 102 -38.1688 103 -38.0304 104 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2.00000 277 -0.3330 2.00000 278 -0.3026 2.00000 279 -0.1495 2.00000 280 -0.1286 2.00000 281 5.1104 0.00000 282 6.3023 0.00000 283 6.4425 0.00000 284 6.8498 0.00000 285 6.8500 0.00000 286 7.0749 0.00000 287 7.0781 0.00000 288 7.1917 0.00000 289 7.3411 0.00000 290 7.4341 0.00000 291 7.4860 0.00000 292 7.5468 0.00000 293 7.5481 0.00000 294 7.6229 0.00000 295 7.6816 0.00000 296 7.6933 0.00000 297 7.7174 0.00000 298 7.8295 0.00000 299 7.9354 0.00000 300 8.0185 0.00000 301 8.0417 0.00000 302 8.0568 0.00000 303 8.0987 0.00000 304 8.1764 0.00000 305 8.1895 0.00000 306 8.2790 0.00000 307 8.2871 0.00000 308 8.3240 0.00000 309 8.3577 0.00000 310 8.3585 0.00000 311 8.4257 0.00000 312 8.4269 0.00000 313 8.4851 0.00000 314 8.5182 0.00000 315 8.5223 0.00000 316 8.5320 0.00000 317 8.5588 0.00000 318 8.5796 0.00000 319 8.5827 0.00000 320 8.5937 0.00000 321 8.6421 0.00000 322 8.6586 0.00000 323 8.8004 0.00000 324 8.8092 0.00000 325 8.8394 0.00000 326 8.8785 0.00000 327 8.9116 0.00000 328 8.9136 0.00000 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3.63813 1.97809 3.05389 0.003380 -0.019080 0.000203 15.03492 1.97809 6.29326 -0.003380 -0.019080 -0.000203 24.74771 5.91375 6.34180 -0.003380 0.019080 -0.000203 13.35091 5.91375 3.10243 0.003380 0.019080 0.000203 22.14917 3.17497 2.75823 -0.001305 -0.007602 0.012749 15.94945 3.17497 6.68600 0.001305 -0.007602 -0.012749 6.23666 4.71687 6.63747 0.001305 0.007602 -0.012749 12.43639 4.71687 2.70969 -0.001305 0.007602 0.012749 12.99840 0.00000 7.62589 -0.003769 -0.000000 0.035441 5.67466 0.00000 1.72126 0.003769 -0.000000 -0.035441 12.09750 0.00000 8.94790 -0.004049 -0.000000 0.008830 6.57555 0.00000 0.39926 0.004049 -0.000000 -0.008830 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9247719015 eV energy without entropy= -690.9247719015 energy(sigma->0) = -690.92477190 d Force = 0.2662951E-03[ 0.439E-04, 0.489E-03] d Energy = 0.3517274E-03-0.854E-04 d Force = 0.1006694E+01[ 0.100E+01, 0.101E+01] d Ewald = 0.6876660E+00 0.319E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.1170326E-02 (-0.1902268E-01) number of electron 560.0000000 magnetization augmentation part 35.0629242 magnetization free energy = -0.677569065453E+03 energy without entropy= -0.677569065453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.3447399E-03 (-0.4704487E-03) number of electron 560.0000000 magnetization augmentation part 35.0634458 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9366 0.9366 free energy = -0.677569410193E+03 energy without entropy= -0.677569410193E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.3079749E-04 (-0.1406688E-04) number of electron 560.0000000 magnetization augmentation part 35.0635047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 1.0746 1.6135 free energy = -0.677569379395E+03 energy without entropy= -0.677569379395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 263( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.6070855E-05 (-0.7301266E-05) number of electron 560.0000000 magnetization augmentation part 35.0635047 magnetization free energy = -0.677569373324E+03 energy without entropy= -0.677569373324E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7414 2 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0.002 0.003 0.000 0.001 -0.005 0.000 -0.004 -0.003 0.000 0.004 0.007 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3142643 Edisp (eV): -13.35660 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1217.18453 1217.18453 1217.18453 Ewald -5696.40654 -8502.13825 -7632.84624 -0.00000 0.00000 424.53758 Hartree 5592.24256 3657.57643 4215.76908 -0.00002 -0.00001 237.18652 E(xc) -2512.66058 -2516.36375 -2515.24625 0.00023 0.00001 1.59339 Local -8249.59767 -3697.00240 -4977.72391 0.00195 0.00007 -604.40409 n-local -694.33635 -701.20066 -696.49574 0.01324 -0.00707 -1.40883 augment 156.57279 167.99360 157.30251 -0.00075 0.00014 -3.42312 Kinetic 10200.65151 10388.14343 10245.79837 0.04954 -0.00366 -54.47615 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.68300 -14.30670 -13.85806 -0.00000 0.00000 0.26104 ------------------------------------------------------------------------------------- Total -0.03277 -0.11379 -0.11571 0.00000 0.00000 -0.13365 in kB -0.03700 -0.12851 -0.13069 0.00000 0.00000 -0.15094 external pressure = -0.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1418.63 direct lattice vectors reciprocal lattice vectors 19.424183320 0.000000000 0.095238661 0.051461668 -0.063354965 0.004190877 9.712091660 7.892041279 0.047619331 0.000000000 0.126709930 0.000000000 -0.753328255 0.000000000 9.250457924 -0.000529827 0.000000000 0.108059609 length of vectors 19.424416801 12.514443957 9.281081579 0.081729544 0.126709930 0.108060908 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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5.27251 4.55644 0.013207 0.002174 0.006005 7.44779 2.61953 4.50882 0.013207 -0.002174 0.006005 11.22307 2.61953 4.83688 -0.013207 -0.002174 -0.006005 16.76792 2.69161 9.22376 0.021188 0.002523 0.005657 21.32711 2.69161 0.21717 -0.021188 0.002523 -0.005657 11.61502 5.20043 0.16955 -0.021188 -0.002523 -0.005657 7.05583 5.20043 9.17614 0.021188 -0.002523 0.005657 3.83379 0.00000 2.50068 -0.013479 -0.000000 -0.011470 14.83706 0.00000 6.84502 0.013479 -0.000000 0.011470 2.13597 0.00000 5.58940 0.000356 -0.000000 0.002117 16.53488 0.00000 3.75629 -0.000356 -0.000000 -0.002117 22.93713 6.12558 1.49239 -0.005420 0.010997 0.010445 15.15791 6.12558 7.94854 0.005420 0.010997 -0.010445 5.44582 1.76646 7.90092 0.005420 -0.010997 -0.010445 13.22504 1.76646 1.44477 -0.005420 -0.010997 0.010445 20.07056 3.85247 8.66082 0.004448 -0.015873 0.017397 18.02448 3.85247 0.78012 -0.004448 -0.015873 -0.017397 8.31239 4.03957 0.73250 -0.004448 0.015873 -0.017397 10.35846 4.03957 8.61320 0.004448 0.015873 0.017397 20.51461 4.11130 4.04943 -0.003689 -0.010228 -0.014873 17.58043 4.11130 5.39150 0.003689 -0.010228 0.014873 7.86833 3.78074 5.34388 0.003689 0.010228 0.014873 10.80252 3.78074 4.00181 -0.003689 0.010228 -0.014873 20.36713 5.12787 6.23686 -0.006972 -0.002499 0.004322 17.72791 5.12787 3.20408 0.006972 -0.002499 -0.004322 8.01582 2.76417 3.15646 0.006972 0.002499 -0.004322 10.65504 2.76417 6.18924 -0.006972 0.002499 0.004322 20.50044 6.52912 4.24236 -0.002966 0.007010 -0.005716 17.59460 6.52912 5.19858 0.002966 0.007010 0.005716 7.88250 1.36292 5.15096 0.002966 -0.007010 0.005716 10.78835 1.36292 4.19474 -0.002966 -0.007010 -0.005716 20.06441 1.42830 8.85908 0.011954 0.025765 0.016221 18.03063 1.42830 0.58186 -0.011954 0.025765 -0.016221 8.31854 6.46374 0.53424 -0.011954 -0.025765 -0.016221 10.35231 6.46374 8.81146 0.011954 -0.025765 0.016221 20.81066 2.84574 1.60621 0.008555 -0.001385 -0.013367 17.28438 2.84574 7.83473 -0.008555 -0.001385 0.013367 7.57229 5.04630 7.78711 -0.008555 0.001385 0.013367 11.09857 5.04630 1.55859 0.008555 0.001385 -0.013367 22.42101 5.32855 4.98400 0.015681 0.002325 0.002561 15.67403 5.32855 4.45693 -0.015681 0.002325 -0.002561 5.96194 2.56349 4.40931 -0.015681 -0.002325 -0.002561 12.70892 2.56349 4.93638 0.015681 -0.002325 0.002561 3.37062 2.67681 0.10590 -0.008561 -0.002066 0.004984 15.30023 2.67681 9.23980 0.008561 -0.002066 -0.004984 25.01232 5.21523 9.28742 0.008561 0.002066 -0.004984 13.08271 5.21523 0.15351 -0.008561 0.002066 0.004984 0.65008 0.00000 1.97990 -0.018532 -0.000000 -0.029155 18.02077 0.00000 7.36580 0.018532 -0.000000 0.029155 9.78040 0.00000 6.64564 0.019376 -0.000000 -0.012507 8.89046 0.00000 2.70005 -0.019376 -0.000000 0.012507 3.45669 2.74889 6.00027 -0.001007 -0.012492 0.000088 15.21416 2.74889 3.34543 0.001007 -0.012492 -0.000088 24.92625 5.14315 3.39305 0.001007 0.012492 -0.000088 13.16878 5.14315 6.04789 -0.001007 0.012492 0.000088 20.03770 5.64056 1.42180 -0.021228 -0.009859 -0.016333 18.05734 5.64056 8.01914 0.021228 -0.009859 0.016333 8.34524 2.25148 7.97152 0.021228 0.009859 0.016333 10.32561 2.25148 1.37418 -0.021228 0.009859 -0.016333 19.58763 2.35306 6.06992 -0.006276 0.004105 -0.003584 18.50740 2.35306 3.37101 0.006276 0.004105 0.003584 8.79531 5.53898 3.32339 0.006276 -0.004105 0.003584 9.87554 5.53898 6.02230 -0.006276 -0.004105 -0.003584 3.57031 2.96275 3.12530 -0.011777 0.001466 -0.007515 15.10054 2.96275 6.22040 0.011777 0.001466 0.007515 24.81263 4.92929 6.26802 0.011777 -0.001466 0.007515 13.28240 4.92929 3.17292 -0.011777 -0.001466 -0.007515 12.06333 0.00000 7.96706 -0.018075 -0.000000 0.011744 6.60753 0.00000 1.37864 0.018075 -0.000000 -0.011744 1.60031 0.00000 2.22611 0.016951 -0.000000 0.011091 17.07055 0.00000 7.11959 -0.016951 -0.000000 -0.011091 0.14797 0.00000 2.81149 -0.007277 -0.000000 0.018183 18.52288 0.00000 6.53420 0.007277 -0.000000 -0.018183 10.64446 0.00000 7.13201 0.014615 -0.000000 -0.012605 8.02639 0.00000 2.21369 -0.014615 -0.000000 0.012605 9.08159 0.00000 7.31817 0.025692 -0.000000 -0.001469 9.58926 0.00000 2.02753 -0.025692 -0.000000 0.001469 4.08320 2.41674 6.71472 0.017499 -0.010701 -0.005775 14.58766 2.41674 2.63098 -0.017499 -0.010701 0.005775 24.29975 5.47530 2.67860 -0.017499 0.010701 0.005775 13.79529 5.47530 6.76234 0.017499 0.010701 -0.005775 2.95457 1.94534 5.71165 0.013092 0.021567 0.019083 15.71629 1.94534 3.63404 -0.013092 0.021567 -0.019083 25.42838 5.94670 3.68166 -0.013092 -0.021567 -0.019083 12.66666 5.94670 5.75927 0.013092 -0.021567 0.019083 20.36384 5.26302 0.56870 -0.000497 0.003885 -0.006868 17.73120 5.26302 8.87223 0.000497 0.003885 0.006868 8.01911 2.62902 8.82461 0.000497 -0.003885 0.006868 10.65175 2.62902 0.52108 -0.000497 -0.003885 -0.006868 20.88069 5.95679 1.83238 0.002801 0.029067 -0.001491 17.21434 5.95679 7.60856 -0.002801 0.029067 0.001491 7.50225 1.93525 7.56094 -0.002801 -0.029067 0.001491 11.16860 1.93525 1.78476 0.002801 -0.029067 -0.001491 20.05319 2.62187 5.24616 -0.003879 -0.012167 -0.008343 18.04185 2.62187 4.19478 0.003879 -0.012167 0.008343 8.32975 5.27017 4.14716 0.003879 0.012167 0.008343 10.34110 5.27017 5.19854 -0.003879 0.012167 -0.008343 20.14631 1.67986 6.50839 0.001666 -0.011599 -0.015885 17.94872 1.67986 2.93254 -0.001666 -0.011599 0.015885 8.23663 6.21219 2.88493 -0.001666 0.011599 0.015885 10.43422 6.21219 6.46077 0.001666 0.011599 -0.015885 3.63839 1.97827 3.05335 0.002306 -0.011500 0.000398 15.03246 1.97827 6.29234 -0.002306 -0.011500 -0.000398 24.74455 5.91377 6.33996 -0.002306 0.011500 -0.000398 13.35049 5.91377 3.10097 0.002306 0.011500 0.000398 22.14737 3.17515 2.75584 0.010483 -0.011085 0.018940 15.94767 3.17515 6.68509 -0.010483 -0.011085 -0.018940 6.23557 4.71689 6.63747 -0.010483 0.011085 -0.018940 12.43528 4.71689 2.70822 0.010483 0.011085 0.018940 12.99627 0.00000 7.62615 0.002754 -0.000000 0.031287 5.67458 0.00000 1.71954 -0.002754 -0.000000 -0.031287 12.09615 0.00000 8.94834 -0.006283 -0.000000 0.007932 6.57471 0.00000 0.39736 0.006283 -0.000000 -0.007932 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9259758099 eV energy without entropy= -690.9259758099 energy(sigma->0) = -690.92597581 d Force = 0.1128544E-02[ 0.914E-03, 0.134E-02] d Energy = 0.1203908E-02-0.754E-04 d Force = 0.6686043E+00[ 0.668E+00, 0.669E+00] d Ewald = 0.5198617E+00 0.149E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001204 1 .order -0.001159 -0.001383 -0.000935 (g-gl).g = 0.440E-02 g.g = 0.466E-02 gl.gl = 0.425E-02 g(Force) = 0.458E-02 g(Stress)= 0.820E-04 ortho = 0.222E-03 gamma = 1.03400 trial = 0.28283 opt step = 0.55402 (harmonic = 0.87370) maximal distance =0.00488965 next E = -690.926464 (d E = -0.00169) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.7272311E-03 (-0.1746671E-01) number of electron 560.0000002 magnetization augmentation part 35.0629036 magnetization free energy = -0.677570106626E+03 energy without entropy= -0.677570106626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.3155122E-03 (-0.4331483E-03) number of electron 560.0000002 magnetization augmentation part 35.0634030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9571 0.9571 free energy = -0.677570422138E+03 energy without entropy= -0.677570422138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.2864409E-04 (-0.1306681E-04) number of electron 560.0000002 magnetization augmentation part 35.0634534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3523 1.0609 1.6436 free energy = -0.677570393494E+03 energy without entropy= -0.677570393494E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 264( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.5583519E-05 (-0.6656756E-05) number of electron 560.0000002 magnetization augmentation part 35.0634534 magnetization free energy = -0.677570387911E+03 energy without entropy= -0.677570387911E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7406 2 -34.7406 3 -34.5757 4 -34.5757 5 -34.4427 6 -34.4427 7 -34.4427 8 -34.4427 9 -38.1003 10 -38.5571 11 -38.3507 12 -38.3507 13 -38.4697 14 -38.4697 15 -38.4697 16 -38.4697 17 -94.6353 18 -94.6353 19 -94.6353 20 -94.6353 21 -94.5107 22 -94.5107 23 -94.5107 24 -94.5107 25 -93.5533 26 -93.5533 27 -93.1422 28 -93.1422 29 -92.8984 30 -92.8984 31 -92.8984 32 -92.8984 33 -74.2495 34 -74.2495 35 -74.2495 36 -74.2495 37 -74.3111 38 -74.3112 39 -74.3111 40 -74.3112 41 -74.1565 42 -74.1565 43 -74.1565 44 -74.1565 45 -74.1992 46 -74.1992 47 -74.1992 48 -74.1992 49 -74.2072 50 -74.2072 51 -74.2072 52 -74.2072 53 -74.1797 54 -74.1797 55 -74.1797 56 -74.1797 57 -74.2935 58 -74.2935 59 -74.2935 60 -74.2935 61 -73.8797 62 -73.8798 63 -73.8797 64 -73.8798 65 -74.7073 66 -74.7073 67 -74.0186 68 -74.0186 69 -74.6372 70 -74.6372 71 -74.6372 72 -74.6372 73 -74.4979 74 -74.4980 75 -74.4979 76 -74.4980 77 -74.7938 78 -74.7938 79 -74.7938 80 -74.7938 81 -74.6352 82 -74.6352 83 -74.6352 84 -74.6352 85 -74.6480 86 -74.6480 87 -38.2235 88 -38.2235 89 -38.5953 90 -38.5953 91 -37.3271 92 -37.3271 93 -38.0450 94 -38.0450 95 -37.7644 96 -37.7644 97 -37.7644 98 -37.7644 99 -38.1726 100 -38.1726 101 -38.1726 102 -38.1726 103 -38.0361 104 -38.0362 105 -38.0361 106 -38.0362 107 -37.8998 108 -37.8997 109 -37.8998 110 -37.8997 111 -38.2927 112 -38.2926 113 -38.2927 114 -38.2926 115 -38.3955 116 -38.3955 117 -38.3955 118 -38.3955 119 -38.1481 120 -38.1481 121 -38.1481 122 -38.1481 123 -37.8942 124 -37.8941 125 -37.8942 126 -37.8941 127 -38.1690 128 -38.1690 129 -38.2783 130 -38.2783 E-fermi : 0.1427 XC(G=0): -8.9105 alpha+bet : -8.3048 Fermi energy: 0.1426796753 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4828 2.00000 2 -27.4827 2.00000 3 -27.3322 2.00000 4 -27.3321 2.00000 5 -27.1932 2.00000 6 -27.1931 2.00000 7 -27.1865 2.00000 8 -27.1863 2.00000 9 -23.1879 2.00000 10 -23.1758 2.00000 11 -23.1191 2.00000 12 -23.1152 2.00000 13 -23.0070 2.00000 14 -23.0013 2.00000 15 -22.9365 2.00000 16 -22.9319 2.00000 17 -19.6227 2.00000 18 -19.5990 2.00000 19 -19.4696 2.00000 20 -19.4642 2.00000 21 -19.4593 2.00000 22 -19.4179 2.00000 23 -19.4135 2.00000 24 -19.3856 2.00000 25 -19.3696 2.00000 26 -19.3647 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3.63865 1.97845 3.05284 0.001334 -0.004312 0.000491 15.03010 1.97845 6.29146 -0.001334 -0.004312 -0.000491 24.74153 5.91378 6.33820 -0.001334 0.004312 -0.000491 13.35008 5.91378 3.09958 0.001334 0.004312 0.000491 22.14565 3.17532 2.75356 0.021842 -0.014383 0.024671 15.94596 3.17532 6.68422 -0.021842 -0.014383 -0.024671 6.23453 4.71691 6.63748 -0.021842 0.014383 -0.024671 12.43422 4.71691 2.70682 0.021842 0.014383 0.024671 12.99424 0.00000 7.62641 0.009146 -0.000000 0.027295 5.67451 0.00000 1.71789 -0.009146 -0.000000 -0.027295 12.09485 0.00000 8.94875 -0.008390 -0.000000 0.007119 6.57390 0.00000 0.39554 0.008390 -0.000000 -0.007119 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9267160565 eV energy without entropy= -690.9267160565 energy(sigma->0) = -690.92671606 d Force = 0.6860020E-03[ 0.495E-03, 0.877E-03] d Energy = 0.7402466E-03-0.542E-04 d Force = 0.6396740E+00[ 0.639E+00, 0.640E+00] d Ewald = 0.4973109E+00 0.142E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.3190730E-03 (-0.6984710E-01) number of electron 560.0000006 magnetization augmentation part 35.0623523 magnetization free energy = -0.677570074421E+03 energy without entropy= -0.677570074421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.1263495E-02 (-0.1721346E-02) number of electron 560.0000006 magnetization augmentation part 35.0633584 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9483 0.9483 free energy = -0.677571337917E+03 energy without entropy= -0.677571337917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.1162237E-03 (-0.5166816E-04) number of electron 560.0000006 magnetization augmentation part 35.0634303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3495 1.0731 1.6260 free energy = -0.677571221693E+03 energy without entropy= -0.677571221693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.2496633E-04 (-0.2607690E-04) number of electron 560.0000006 magnetization augmentation part 35.0633140 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3978 2.2594 0.9670 0.9670 free energy = -0.677571196727E+03 energy without entropy= -0.677571196727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 265( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) : 0.7350027E-06 (-0.3880200E-05) number of electron 560.0000006 magnetization augmentation part 35.0633140 magnetization free energy = -0.677571195992E+03 energy without entropy= -0.677571195992E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7392 2 -34.7392 3 -34.5757 4 -34.5757 5 -34.4410 6 -34.4410 7 -34.4410 8 -34.4410 9 -38.1095 10 -38.5620 11 -38.3444 12 -38.3444 13 -38.4701 14 -38.4701 15 -38.4701 16 -38.4701 17 -94.6383 18 -94.6383 19 -94.6383 20 -94.6383 21 -94.5084 22 -94.5084 23 -94.5084 24 -94.5084 25 -93.5523 26 -93.5523 27 -93.1455 28 -93.1455 29 -92.8960 30 -92.8960 31 -92.8960 32 -92.8960 33 -74.2502 34 -74.2502 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24.73548 5.91382 6.33467 0.000602 -0.009906 -0.000607 13.34926 5.91382 3.09679 -0.000602 -0.009906 0.000607 22.14220 3.17567 2.74899 0.044349 -0.020928 0.035890 15.94255 3.17567 6.68247 -0.044349 -0.020928 -0.035890 6.23244 4.71696 6.63749 -0.044349 0.020928 -0.035890 12.43209 4.71696 2.70401 0.044349 0.020928 0.035890 12.99017 0.00000 7.62691 0.021786 0.000000 0.019449 5.67436 0.00000 1.71459 -0.021786 0.000000 -0.019449 12.09224 0.00000 8.94959 -0.012628 0.000000 0.005515 6.57228 0.00000 0.39190 0.012628 0.000000 -0.005515 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9269561870 eV energy without entropy= -690.9269561870 energy(sigma->0) = -690.92695619 d Force = 0.2571718E-03[-0.476E-03, 0.991E-03] d Energy = 0.2401305E-03 0.170E-04 d Force = 0.1275168E+01[ 0.127E+01, 0.128E+01] d Ewald = 0.9911919E+00 0.284E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.2501484E-03 (-0.9558662E-02) number of electron 560.0000005 magnetization augmentation part 35.0637152 magnetization free energy = -0.677570946578E+03 energy without entropy= -0.677570946578E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.1644100E-03 (-0.2293766E-03) number of electron 560.0000005 magnetization augmentation part 35.0633614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9206 0.9206 free energy = -0.677571110988E+03 energy without entropy= -0.677571110988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.1719880E-04 (-0.7464466E-05) number of electron 560.0000005 magnetization augmentation part 35.0632739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 1.1313 1.5171 free energy = -0.677571093790E+03 energy without entropy= -0.677571093790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 266( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7840 total energy-change (2. order) : 0.4399997E-05 (-0.3554961E-05) number of electron 560.0000005 magnetization augmentation part 35.0632739 magnetization free energy = -0.677571089390E+03 energy without entropy= -0.677571089390E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7395 2 -34.7395 3 -34.5754 4 -34.5754 5 -34.4410 6 -34.4410 7 -34.4410 8 -34.4410 9 -38.1084 10 -38.5603 11 -38.3457 12 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9270627076 eV energy without entropy= -690.9270627076 energy(sigma->0) = -690.92706271 d Force = 0.5488789E-04[-0.666E-04, 0.176E-03] d Energy = 0.1065205E-03-0.516E-04 d Force =-0.4713064E+00[-0.472E+00,-0.471E+00] d Ewald =-0.3663076E+00-0.105E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.4698740E-03 (-0.1718866E-01) number of electron 560.0000007 magnetization augmentation part 35.0631640 magnetization free energy = -0.677571563664E+03 energy without entropy= -0.677571563664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.3392357E-03 (-0.4112575E-03) number of electron 560.0000007 magnetization augmentation part 35.0641015 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9481 0.9481 free energy = -0.677571902899E+03 energy without entropy= -0.677571902899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.2899297E-04 (-0.9130926E-05) number of electron 560.0000007 magnetization augmentation part 35.0643099 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4830 1.0516 1.9143 free energy = -0.677571873906E+03 energy without entropy= -0.677571873906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 267( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) : 0.6628383E-05 (-0.5996242E-05) number of electron 560.0000007 magnetization augmentation part 35.0643099 magnetization free energy = -0.677571867278E+03 energy without entropy= -0.677571867278E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7383 2 -34.7383 3 -34.5761 4 -34.5761 5 -34.4421 6 -34.4421 7 -34.4421 8 -34.4421 9 -38.1036 10 -38.5588 11 -38.3467 12 -38.3466 13 -38.4701 14 -38.4701 15 -38.4701 16 -38.4701 17 -94.6376 18 -94.6376 19 -94.6376 20 -94.6376 21 -94.5071 22 -94.5071 23 -94.5071 24 -94.5071 25 -93.5536 26 -93.5536 27 -93.1457 28 -93.1457 29 -92.8969 30 -92.8969 31 -92.8969 32 -92.8969 33 -74.2482 34 -74.2482 35 -74.2482 36 -74.2482 37 -74.3092 38 -74.3093 39 -74.3092 40 -74.3093 41 -74.1607 42 -74.1607 43 -74.1607 44 -74.1607 45 -74.2027 46 -74.2026 47 -74.2027 48 -74.2026 49 -74.2059 50 -74.2059 51 -74.2059 52 -74.2059 53 -74.1788 54 -74.1788 55 -74.1788 56 -74.1788 57 -74.2934 58 -74.2934 59 -74.2934 60 -74.2934 61 -73.8728 62 -73.8728 63 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-.498E-10 0.881E-10 0.275E-12 0.180E-12 0.242E-12 0.711E-14 0.189E-13 -.213E-13 -.176E-10 -.210E-11 0.140E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26741 0.00000 4.01924 0.011763 0.000000 0.006773 5.39667 0.00000 5.32216 -0.011763 0.000000 -0.006773 2.99758 0.00000 8.58492 -0.003652 0.000000 -0.003719 15.66649 0.00000 0.75649 0.003652 0.000000 0.003719 22.56938 4.96161 7.92064 0.000191 -0.000875 -0.004831 15.51444 4.96161 1.51073 -0.000191 -0.000875 0.004831 5.80457 2.93111 1.46575 -0.000191 0.000875 0.004831 12.85951 2.93111 7.87565 0.000191 0.000875 -0.004831 9.33204 0.00000 4.67070 0.000000 0.000000 -0.000000 0.00000 0.00000 0.00000 0.000000 0.000000 -0.000000 4.47710 3.94636 4.64821 0.000000 0.000000 -0.000000 14.18697 3.94636 4.69319 0.000000 0.000000 -0.000000 19.25418 3.99594 2.39918 0.004547 0.005159 0.017012 18.82964 3.99594 7.03219 -0.004547 0.005159 -0.017012 9.11977 3.89679 6.98721 -0.004547 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1.71416 -0.011353 0.000000 -0.021987 12.09192 0.00000 8.94979 -0.013849 0.000000 0.011583 6.57215 0.00000 0.39161 0.013849 0.000000 -0.011583 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9279176115 eV energy without entropy= -690.9279176115 energy(sigma->0) = -690.92791761 d Force = 0.8831034E-03[ 0.669E-03, 0.110E-02] d Energy = 0.8549039E-03 0.282E-04 d Force = 0.2882376E+00[ 0.288E+00, 0.289E+00] d Ewald = 0.2956557E+00-0.742E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000855 1 .order -0.000852 -0.001074 -0.000629 (g-gl).g = 0.683E-02 g.g = 0.597E-02 gl.gl = 0.466E-02 g(Force) = 0.587E-02 g(Stress)= 0.970E-04 ortho = 0.173E-03 gamma = 1.46466 trial = 0.17269 opt step = 0.41670 (harmonic = 0.41670) maximal distance =0.00579425 next E = -690.928359 (d E = -0.00130) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.1022796E-03 (-0.3438888E-01) number of electron 560.0000010 magnetization augmentation part 35.0639460 magnetization free energy = -0.677571771627E+03 energy without entropy= -0.677571771627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.6733514E-03 (-0.8264969E-03) number of electron 560.0000010 magnetization augmentation part 35.0652574 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9713 0.9713 free energy = -0.677572444978E+03 energy without entropy= -0.677572444978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.5262851E-04 (-0.1872239E-04) number of electron 560.0000010 magnetization augmentation part 35.0655180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4916 1.0357 1.9476 free energy = -0.677572392350E+03 energy without entropy= -0.677572392350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.8968505E-05 (-0.1237692E-04) number of electron 560.0000010 magnetization augmentation part 35.0654062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3930 2.2539 0.9625 0.9625 free energy = -0.677572383381E+03 energy without entropy= -0.677572383381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 268( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) :-0.1085253E-05 (-0.1973347E-05) number of electron 560.0000010 magnetization augmentation part 35.0654062 magnetization free energy = -0.677572384466E+03 energy without entropy= -0.677572384466E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7362 2 -34.7362 3 -34.5775 4 -34.5775 5 -34.4439 6 -34.4439 7 -34.4439 8 -34.4439 9 -38.0965 10 -38.5561 11 -38.3479 12 -38.3479 13 -38.4698 14 -38.4698 15 -38.4698 16 -38.4698 17 -94.6376 18 -94.6376 19 -94.6376 20 -94.6376 21 -94.5045 22 -94.5044 23 -94.5045 24 -94.5044 25 -93.5556 26 -93.5556 27 -93.1486 28 -93.1486 29 -92.8972 30 -92.8972 31 -92.8972 32 -92.8972 33 -74.2454 34 -74.2454 35 -74.2454 36 -74.2454 37 -74.3110 38 -74.3110 39 -74.3110 40 -74.3110 41 -74.1631 42 -74.1631 43 -74.1631 44 -74.1631 45 -74.1947 46 -74.1947 47 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0.002581 8.88507 0.00000 2.69818 -0.033821 -0.000000 -0.002581 3.45301 2.74813 5.99779 0.011120 0.024606 0.004178 15.20822 2.74813 3.34202 -0.011120 0.024606 -0.004178 24.91707 5.14493 3.38608 -0.011120 -0.024606 -0.004178 13.16186 5.14493 6.04186 0.011120 -0.024606 0.004178 20.02708 5.64323 1.41411 0.012353 0.012395 0.005962 18.05185 5.64323 8.01384 -0.012353 0.012395 -0.005962 8.34300 2.24984 7.96977 -0.012353 -0.012395 -0.005962 10.31823 2.24984 1.37004 0.012353 -0.012395 0.005962 19.58076 2.35611 6.05959 0.006138 -0.007069 0.003011 18.49816 2.35611 3.36835 -0.006138 -0.007069 -0.003011 8.78931 5.53695 3.32429 -0.006138 0.007069 -0.003011 9.87192 5.53695 6.01552 0.006138 0.007069 0.003011 3.57008 2.96424 3.12174 0.006067 -0.020584 0.006063 15.09115 2.96424 6.21807 -0.006067 -0.020584 -0.006063 24.80000 4.92883 6.26214 -0.006067 0.020584 -0.006063 13.27893 4.92883 3.16581 0.006067 0.020584 0.006063 12.05478 0.00000 7.96944 0.002829 -0.000000 0.003209 6.60645 0.00000 1.37037 -0.002829 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8.82209 0.003773 0.007184 0.016299 10.64785 2.62514 0.51773 -0.003773 0.007184 -0.016299 20.86870 5.96479 1.82521 -0.025569 0.011526 -0.006411 17.21022 5.96479 7.60273 0.025569 0.011526 0.006411 7.50137 1.92827 7.55867 0.025569 -0.011526 0.006411 11.15985 1.92827 1.78114 -0.025569 -0.011526 -0.006411 20.04283 2.62532 5.23374 -0.007514 -0.007067 -0.000378 18.03610 2.62532 4.19420 0.007514 -0.007067 0.000378 8.32725 5.26775 4.15014 0.007514 0.007067 0.000378 10.33398 5.26775 5.18968 -0.007514 0.007067 -0.000378 20.13876 1.67688 6.49047 -0.007921 -0.001468 -0.018166 17.94016 1.67688 2.93747 0.007921 -0.001468 0.018166 8.23131 6.21619 2.89341 0.007921 0.001468 0.018166 10.42992 6.21619 6.44641 -0.007921 0.001468 -0.018166 3.63957 1.97921 3.05107 -0.004329 0.014164 -0.001035 15.02166 1.97921 6.28874 0.004329 0.014164 0.001035 24.73051 5.91385 6.33281 0.004329 -0.014164 0.001035 13.34842 5.91385 3.09513 -0.004329 -0.014164 -0.001035 22.13983 3.17562 2.74701 -0.002760 -0.011102 0.008689 15.93909 3.17562 6.68094 0.002760 -0.011102 -0.008689 6.23024 4.71745 6.63687 0.002760 0.011102 -0.008689 12.43098 4.71745 2.70294 -0.002760 0.011102 0.008689 12.98742 0.00000 7.62799 0.002394 -0.000000 0.021933 5.67381 0.00000 1.71182 -0.002394 -0.000000 -0.021933 12.09011 0.00000 8.95051 -0.017833 -0.000000 0.019145 6.57112 0.00000 0.38930 0.017833 -0.000000 -0.019145 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9285334103 eV energy without entropy= -690.9285334103 energy(sigma->0) = -690.92853341 d Force = 0.6468443E-03[ 0.349E-03, 0.945E-03] d Energy = 0.6157988E-03 0.310E-04 d Force = 0.4047609E+00[ 0.403E+00, 0.406E+00] d Ewald = 0.4152687E+00-0.105E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) : 0.8159249E-04 (-0.4960687E-02) number of electron 560.0000011 magnetization augmentation part 35.0650981 magnetization free energy = -0.677572301789E+03 energy without entropy= -0.677572301789E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.1008090E-03 (-0.1211368E-03) number of electron 560.0000011 magnetization augmentation part 35.0655755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9784 0.9784 free energy = -0.677572402598E+03 energy without entropy= -0.677572402598E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 269( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7296 total energy-change (2. order) : 0.7521659E-05 (-0.2385902E-05) number of electron 560.0000011 magnetization augmentation part 35.0655755 magnetization free energy = -0.677572395076E+03 energy without entropy= -0.677572395076E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7356 2 -34.7356 3 -34.5776 4 -34.5776 5 -34.4441 6 -34.4441 7 -34.4441 8 -34.4441 9 -38.0945 10 -38.5553 11 -38.3482 12 -38.3482 13 -38.4696 14 -38.4696 15 -38.4696 16 -38.4696 17 -94.6372 18 -94.6372 19 -94.6372 20 -94.6372 21 -94.5039 22 -94.5039 23 -94.5039 24 -94.5039 25 -93.5558 26 -93.5558 27 -93.1495 28 -93.1495 29 -92.8969 30 -92.8969 31 -92.8969 32 -92.8969 33 -74.2445 34 -74.2445 35 -74.2445 36 -74.2445 37 -74.3115 38 -74.3115 39 -74.3115 40 -74.3115 41 -74.1639 42 -74.1639 43 -74.1639 44 -74.1639 45 -74.1921 46 -74.1921 47 -74.1921 48 -74.1921 49 -74.2001 50 -74.2001 51 -74.2001 52 -74.2001 53 -74.1751 54 -74.1751 55 -74.1751 56 -74.1751 57 -74.2971 58 -74.2971 59 -74.2971 60 -74.2971 61 -73.8727 62 -73.8727 63 -73.8727 64 -73.8727 65 -74.7063 66 -74.7063 67 -74.0205 68 -74.0205 69 -74.6375 70 -74.6375 71 -74.6375 72 -74.6375 73 -74.4974 74 -74.4974 75 -74.4974 76 -74.4974 77 -74.7889 78 -74.7889 79 -74.7889 80 -74.7889 81 -74.6323 82 -74.6323 83 -74.6323 84 -74.6323 85 -74.6536 86 -74.6536 87 -38.2091 88 -38.2091 89 -38.5874 90 -38.5874 91 -37.3296 92 -37.3296 93 -38.0541 94 -38.0541 95 -37.7609 96 -37.7609 97 -37.7609 98 -37.7609 99 -38.1913 100 -38.1913 101 -38.1913 102 -38.1913 103 -38.0366 104 -38.0367 105 -38.0366 106 -38.0367 107 -37.8890 108 -37.8888 109 -37.8890 110 -37.8888 111 -38.2899 112 -38.2898 113 -38.2899 114 -38.2898 115 -38.3877 116 -38.3878 117 -38.3877 118 -38.3878 119 -38.1418 120 -38.1418 121 -38.1418 122 -38.1418 123 -37.9004 124 -37.9003 125 -37.9004 126 -37.9003 127 -38.1728 128 -38.1728 129 -38.2844 130 -38.2844 E-fermi : 0.1416 XC(G=0): -8.9109 alpha+bet : -8.3057 Fermi energy: 0.1415703523 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4781 2.00000 2 -27.4781 2.00000 3 -27.3338 2.00000 4 -27.3337 2.00000 5 -27.1944 2.00000 6 -27.1943 2.00000 7 -27.1877 2.00000 8 -27.1875 2.00000 9 -23.1820 2.00000 10 -23.1700 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-0.00366 -53.14766 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.67957 -14.31615 -13.86400 -0.00000 0.00000 0.28692 ------------------------------------------------------------------------------------- Total 0.23020 0.06200 -0.12063 0.00000 0.00000 0.43044 in kB 0.26002 0.07003 -0.13625 0.00000 0.00000 0.48618 external pressure = 0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1418.46 direct lattice vectors reciprocal lattice vectors 19.416919672 0.000000000 0.087432418 0.051482513 -0.063345708 0.004211132 9.708459836 7.893194656 0.043716209 0.000000000 0.126691415 0.000000000 -0.756770521 0.000000000 9.251774913 -0.000486527 0.000000000 0.108047571 length of vectors 19.417116521 12.512338925 9.282674219 0.081736536 0.126691415 0.108048667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.00000 0.38842 0.019272 -0.000000 -0.021665 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9285783506 eV energy without entropy= -690.9285783506 energy(sigma->0) = -690.92857835 d Force = 0.9044560E-04[ 0.484E-04, 0.133E-03] d Energy = 0.4494031E-04 0.455E-04 d Force = 0.1529217E+00[ 0.153E+00, 0.153E+00] d Ewald = 0.1569020E+00-0.398E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.9057184E-03 (-0.1946162E-01) number of electron 560.0000014 magnetization augmentation part 35.0657780 magnetization free energy = -0.677573308316E+03 energy without entropy= -0.677573308316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.3918698E-03 (-0.4515087E-03) number of electron 560.0000014 magnetization augmentation part 35.0662404 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9373 0.9373 free energy = -0.677573700186E+03 energy without entropy= -0.677573700186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.1852927E-04 (-0.8866238E-05) number of electron 560.0000014 magnetization augmentation part 35.0663451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5095 1.0674 1.9516 free energy = -0.677573681657E+03 energy without entropy= -0.677573681657E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 270( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.2298184E-06 (-0.6528636E-05) number of electron 560.0000014 magnetization augmentation part 35.0663451 magnetization free energy = -0.677573681886E+03 energy without entropy= -0.677573681886E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7354 2 -34.7354 3 -34.5784 4 -34.5784 5 -34.4445 6 -34.4445 7 -34.4445 8 -34.4445 9 -38.0952 10 -38.5523 11 -38.3488 12 -38.3488 13 -38.4694 14 -38.4694 15 -38.4694 16 -38.4694 17 -94.6361 18 -94.6361 19 -94.6361 20 -94.6361 21 -94.5039 22 -94.5039 23 -94.5039 24 -94.5039 25 -93.5554 26 -93.5554 27 -93.1528 28 -93.1528 29 -92.8971 30 -92.8971 31 -92.8971 32 -92.8971 33 -74.2431 34 -74.2431 35 -74.2431 36 -74.2431 37 -74.3116 38 -74.3117 39 -74.3116 40 -74.3117 41 -74.1624 42 -74.1624 43 -74.1624 44 -74.1624 45 -74.1923 46 -74.1923 47 -74.1923 48 -74.1923 49 -74.1988 50 -74.1988 51 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-.352E-07 -.241E-03 ----------------------------------------------------------------------------------------------- 0.554E-10 -.173E-09 0.165E-10 -.419E-12 -.388E-12 -.199E-12 0.533E-14 0.533E-14 -.355E-14 0.449E-11 0.179E-10 0.124E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26668 0.00000 4.02048 0.006791 0.000000 0.003100 5.39211 0.00000 5.31817 -0.006791 0.000000 -0.003100 2.99470 0.00000 8.58511 -0.003605 0.000000 -0.004938 15.66409 0.00000 0.75354 0.003605 0.000000 0.004938 22.56246 4.96153 7.91828 0.000447 -0.000828 -0.003577 15.51214 4.96153 1.50719 -0.000447 -0.000828 0.003577 5.80423 2.93196 1.46377 -0.000447 0.000828 0.003577 12.85456 2.93196 7.87487 0.000447 0.000828 -0.003577 9.32940 0.00000 4.66932 -0.000000 0.000000 0.000000 0.00000 0.00000 0.00000 -0.000000 0.000000 -0.000000 4.47544 3.94674 4.64762 -0.000000 0.000000 0.000000 14.18335 3.94674 4.69103 -0.000000 0.000000 0.000000 19.24942 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20.86475 5.96773 1.82382 -0.021933 0.010285 -0.002658 17.20986 5.96773 7.60165 0.021933 0.010285 0.002658 7.50195 1.92576 7.55824 0.021933 -0.010285 0.002658 11.15684 1.92576 1.78040 -0.021933 -0.010285 -0.002658 20.03981 2.62633 5.23062 -0.004792 -0.003736 -0.004436 18.03480 2.62633 4.19485 0.004792 -0.003736 0.004436 8.32689 5.26716 4.15144 0.004792 0.003736 0.004436 10.33190 5.26716 5.18721 -0.004792 0.003736 -0.004436 20.13675 1.67589 6.48519 -0.004539 -0.006765 -0.012289 17.93786 1.67589 2.94028 0.004539 -0.006765 0.012289 8.22995 6.21760 2.89687 0.004539 0.006765 0.012289 10.42884 6.21760 6.44177 -0.004539 0.006765 -0.012289 3.64010 1.97976 3.05043 -0.005130 0.001783 -0.002726 15.01869 1.97976 6.28822 0.005130 0.001783 0.002726 24.72660 5.91373 6.33163 0.005130 -0.001783 0.002726 13.34800 5.91373 3.09384 -0.005130 -0.001783 -0.002726 22.13788 3.17558 2.74547 -0.014716 -0.008943 0.001346 15.93672 3.17558 6.68000 0.014716 -0.008943 -0.001346 6.22881 4.71791 6.63659 0.014716 0.008943 -0.001346 12.42998 4.71791 2.70206 -0.014716 0.008943 0.001346 12.98519 0.00000 7.62949 -0.001073 0.000000 0.019630 5.67360 0.00000 1.70916 0.001073 0.000000 -0.019630 12.08845 0.00000 8.95194 -0.021724 0.000000 0.017677 6.57035 0.00000 0.38671 0.021724 0.000000 -0.017677 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9296140750 eV energy without entropy= -690.9296140750 energy(sigma->0) = -690.92961408 d Force = 0.1045661E-02[ 0.853E-03, 0.124E-02] d Energy = 0.1035724E-02 0.994E-05 d Force = 0.5826916E+00[ 0.582E+00, 0.584E+00] d Ewald = 0.5410618E+00 0.416E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001036 1 .order -0.001000 -0.001200 -0.000801 (g-gl).g = 0.448E-02 g.g = 0.493E-02 gl.gl = 0.597E-02 g(Force) = 0.477E-02 g(Stress)= 0.164E-03 ortho = 0.910E-04 gamma = 0.74996 trial = 0.24002 opt step = 0.72117 (harmonic = 0.72117) maximal distance =0.00812498 next E = -690.930381 (d E = -0.00180) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.6580052E-04 (-0.7897076E-01) number of electron 560.0000021 magnetization augmentation part 35.0664800 magnetization free energy = -0.677573747457E+03 energy without entropy= -0.677573747457E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.1636515E-02 (-0.1871027E-02) number of electron 560.0000021 magnetization augmentation part 35.0676169 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9357 0.9357 free energy = -0.677575383972E+03 energy without entropy= -0.677575383972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.8109248E-04 (-0.3589116E-04) number of electron 560.0000021 magnetization augmentation part 35.0678021 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5084 1.0616 1.9552 free energy = -0.677575302880E+03 energy without entropy= -0.677575302880E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) : 0.1019689E-05 (-0.2770223E-04) number of electron 560.0000021 magnetization augmentation part 35.0675791 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4285 2.2611 1.0122 1.0122 free energy = -0.677575301860E+03 energy without entropy= -0.677575301860E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 271( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.9245050E-06 (-0.4313627E-05) number of electron 560.0000021 magnetization augmentation part 35.0675791 magnetization free energy = -0.677575302784E+03 energy without entropy= -0.677575302784E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7352 2 -34.7352 3 -34.5791 4 -34.5791 5 -34.4439 6 -34.4439 7 -34.4439 8 -34.4439 9 -38.0995 10 -38.5469 11 -38.3490 12 -38.3490 13 -38.4694 14 -38.4694 15 -38.4694 16 -38.4694 17 -94.6346 18 -94.6346 19 -94.6346 20 -94.6346 21 -94.5036 22 -94.5036 23 -94.5036 24 -94.5036 25 -93.5536 26 -93.5536 27 -93.1594 28 -93.1594 29 -92.8967 30 -92.8967 31 -92.8967 32 -92.8967 33 -74.2404 34 -74.2404 35 -74.2404 36 -74.2404 37 -74.3133 38 -74.3133 39 -74.3133 40 -74.3133 41 -74.1562 42 -74.1562 43 -74.1562 44 -74.1562 45 -74.1948 46 -74.1948 47 -74.1948 48 -74.1948 49 -74.1939 50 -74.1939 51 -74.1939 52 -74.1939 53 -74.1758 54 -74.1758 55 -74.1758 56 -74.1758 57 -74.2959 58 -74.2959 59 -74.2959 60 -74.2959 61 -73.8745 62 -73.8745 63 -73.8745 64 -73.8745 65 -74.7037 66 -74.7037 67 -74.0255 68 -74.0255 69 -74.6350 70 -74.6350 71 -74.6350 72 -74.6350 73 -74.4958 74 -74.4958 75 -74.4958 76 -74.4958 77 -74.7888 78 -74.7888 79 -74.7888 80 -74.7888 81 -74.6338 82 -74.6338 83 -74.6338 84 -74.6338 85 -74.6529 86 -74.6529 87 -38.2031 88 -38.2031 89 -38.5873 90 -38.5873 91 -37.3463 92 -37.3463 93 -38.0663 94 -38.0663 95 -37.7459 96 -37.7459 97 -37.7459 98 -37.7459 99 -38.1841 100 -38.1841 101 -38.1841 102 -38.1841 103 -38.0272 104 -38.0274 105 -38.0272 106 -38.0274 107 -37.8986 108 -37.8985 109 -37.8986 110 -37.8985 111 -38.2925 112 -38.2925 113 -38.2925 114 -38.2925 115 -38.3931 116 -38.3931 117 -38.3931 118 -38.3931 119 -38.1564 120 -38.1564 121 -38.1564 122 -38.1564 123 -37.9036 124 -37.9035 125 -37.9036 126 -37.9035 127 -38.1753 128 -38.1753 129 -38.2769 130 -38.2769 E-fermi : 0.1416 XC(G=0): -8.9111 alpha+bet : -8.3061 Fermi energy: 0.1415951638 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4779 2.00000 2 -27.4778 2.00000 3 -27.3351 2.00000 4 -27.3350 2.00000 5 -27.1941 2.00000 6 -27.1940 2.00000 7 -27.1874 2.00000 8 -27.1871 2.00000 9 -23.1899 2.00000 10 -23.1778 2.00000 11 -23.1212 2.00000 12 -23.1173 2.00000 13 -23.0036 2.00000 14 -22.9981 2.00000 15 -22.9325 2.00000 16 -22.9280 2.00000 17 -19.6234 2.00000 18 -19.6010 2.00000 19 -19.4668 2.00000 20 -19.4627 2.00000 21 -19.4620 2.00000 22 -19.4144 2.00000 23 -19.4089 2.00000 24 -19.3807 2.00000 25 -19.3744 2.00000 26 -19.3605 2.00000 27 -19.3558 2.00000 28 -19.3474 2.00000 29 -19.3243 2.00000 30 -19.3099 2.00000 31 -19.2564 2.00000 32 -19.2449 2.00000 33 -19.2142 2.00000 34 -19.2048 2.00000 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6.28788 0.004417 -0.027345 0.005551 24.72198 5.91346 6.33068 0.004417 0.027345 0.005551 13.34768 5.91346 3.09244 -0.004417 0.027345 -0.005551 22.13560 3.17546 2.74402 -0.021114 -0.007973 -0.003417 15.93406 3.17546 6.67910 0.021114 -0.007973 0.003417 6.22726 4.71863 6.63630 0.021114 0.007973 0.003417 12.42881 4.71863 2.70123 -0.021114 0.007973 -0.003417 12.98262 0.00000 7.63192 -0.001578 -0.000000 0.015598 5.67345 0.00000 1.70560 0.001578 -0.000000 -0.015598 12.08650 0.00000 8.95425 -0.026437 -0.000000 0.009287 6.56957 0.00000 0.38328 0.026437 -0.000000 -0.009287 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9307143530 eV energy without entropy= -690.9307143530 energy(sigma->0) = -690.93071435 d Force = 0.1145706E-02[ 0.582E-03, 0.171E-02] d Energy = 0.1100278E-02 0.454E-04 d Force = 0.1162956E+01[ 0.116E+01, 0.117E+01] d Ewald = 0.1079538E+01 0.834E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.3663990E-04 (-0.1228092E-01) number of electron 560.0000023 magnetization augmentation part 35.0675896 magnetization free energy = -0.677575338500E+03 energy without entropy= -0.677575338500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8512 total energy-change (2. order) :-0.2615869E-03 (-0.2952706E-03) number of electron 560.0000023 magnetization augmentation part 35.0680204 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9455 0.9455 free energy = -0.677575600087E+03 energy without entropy= -0.677575600087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9184 total energy-change (2. order) : 0.1163726E-04 (-0.5393116E-05) number of electron 560.0000023 magnetization augmentation part 35.0680929 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5276 1.0536 2.0016 free energy = -0.677575588449E+03 energy without entropy= -0.677575588449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 272( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7840 total energy-change (2. order) :-0.4073299E-06 (-0.4089813E-05) number of electron 560.0000023 magnetization augmentation part 35.0680929 magnetization free energy = -0.677575588857E+03 energy without entropy= -0.677575588857E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7352 2 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8.5551 0.00000 318 8.5889 0.00000 319 8.5957 0.00000 320 8.5999 0.00000 321 8.6429 0.00000 322 8.6599 0.00000 323 8.7990 0.00000 324 8.8060 0.00000 325 8.8526 0.00000 326 8.8875 0.00000 327 8.9129 0.00000 328 8.9345 0.00000 329 8.9577 0.00000 330 8.9743 0.00000 331 9.0345 0.00000 332 9.0396 0.00000 333 9.1032 0.00000 334 9.1084 0.00000 335 9.1918 0.00000 336 9.1983 0.00000 337 9.2438 0.00000 338 9.2472 0.00000 339 9.3537 0.00000 340 9.3624 0.00000 341 9.3794 0.00000 342 9.4339 0.00000 343 9.4398 0.00000 344 9.4419 0.00000 345 9.4574 0.00000 346 9.4862 0.00000 347 9.5436 0.00000 348 9.5449 0.00000 349 9.5501 0.00000 350 9.5804 0.00000 351 9.6005 0.00000 352 9.6483 0.00000 k-point 2 : 0.2500 0.0000 0.0000 band No. band energies occupation 1 -27.4778 2.00000 2 -27.4778 2.00000 3 -27.3354 2.00000 4 -27.3353 2.00000 5 -27.1937 2.00000 6 -27.1936 2.00000 7 -27.1870 2.00000 8 -27.1868 2.00000 9 -23.1916 2.00000 10 -23.1806 2.00000 11 -23.1242 2.00000 12 -23.1188 2.00000 13 -23.0013 2.00000 14 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0.00000 0.00000 0.00000 vdW -13.67694 -14.32196 -13.86937 -0.00000 0.00000 0.30695 ------------------------------------------------------------------------------------- Total 0.62020 -0.07085 0.05795 0.00000 0.00000 0.48757 in kB 0.70057 -0.08003 0.06545 0.00000 0.00000 0.55075 external pressure = 0.23 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1418.37 direct lattice vectors reciprocal lattice vectors 19.412708694 0.000000000 0.085116327 0.051494156 -0.063336717 0.004217231 9.706354347 7.894315062 0.042558163 0.000000000 0.126673434 0.000000000 -0.757710825 0.000000000 9.251965548 -0.000473736 0.000000000 0.108046343 length of vectors 19.412895292 12.511408242 9.282940923 0.081737218 0.126673434 0.108047382 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.00000 0.38193 0.028286 -0.000000 -0.005859 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9307886457 eV energy without entropy= -690.9307886457 energy(sigma->0) = -690.93078865 d Force = 0.1080856E-03[-0.134E-04, 0.230E-03] d Energy = 0.7429270E-04 0.338E-04 d Force = 0.4570969E+00[ 0.457E+00, 0.458E+00] d Ewald = 0.4241628E+00 0.329E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.1536100E-02 (-0.3893921E-01) number of electron 560.0000026 magnetization augmentation part 35.0678425 magnetization free energy = -0.677577124550E+03 energy without entropy= -0.677577124550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.7932270E-03 (-0.9030746E-03) number of electron 560.0000026 magnetization augmentation part 35.0668060 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9819 0.9819 free energy = -0.677577917777E+03 energy without entropy= -0.677577917777E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.4243450E-04 (-0.1890691E-04) number of electron 560.0000026 magnetization augmentation part 35.0662931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4900 1.0557 1.9244 free energy = -0.677577875342E+03 energy without entropy= -0.677577875342E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) : 0.7549825E-06 (-0.1100168E-04) number of electron 560.0000026 magnetization augmentation part 35.0662447 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4402 2.3007 1.0100 1.0100 free energy = -0.677577874587E+03 energy without entropy= -0.677577874587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 273( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7328 total energy-change (2. order) :-0.1339722E-05 (-0.1793734E-05) number of electron 560.0000026 magnetization augmentation part 35.0662447 magnetization free energy = -0.677577875927E+03 energy without entropy= -0.677577875927E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7349 2 -34.7349 3 -34.5804 4 -34.5804 5 -34.4429 6 -34.4429 7 -34.4429 8 -34.4429 9 -38.1005 10 -38.5486 11 -38.3470 12 -38.3470 13 -38.4704 14 -38.4704 15 -38.4704 16 -38.4704 17 -94.6348 18 -94.6348 19 -94.6348 20 -94.6348 21 -94.5034 22 -94.5034 23 -94.5034 24 -94.5034 25 -93.5527 26 -93.5527 27 -93.1666 28 -93.1666 29 -92.8944 30 -92.8944 31 -92.8944 32 -92.8944 33 -74.2410 34 -74.2410 35 -74.2410 36 -74.2410 37 -74.3163 38 -74.3163 39 -74.3163 40 -74.3163 41 -74.1565 42 -74.1565 43 -74.1565 44 -74.1565 45 -74.1968 46 -74.1968 47 -74.1968 48 -74.1968 49 -74.1961 50 -74.1961 51 -74.1961 52 -74.1961 53 -74.1719 54 -74.1719 55 -74.1719 56 -74.1719 57 -74.2929 58 -74.2929 59 -74.2929 60 -74.2929 61 -73.8717 62 -73.8717 63 -73.8717 64 -73.8717 65 -74.7048 66 -74.7048 67 -74.0279 68 -74.0279 69 -74.6350 70 -74.6350 71 -74.6350 72 -74.6350 73 -74.4966 74 -74.4966 75 -74.4966 76 -74.4966 77 -74.7886 78 -74.7886 79 -74.7886 80 -74.7886 81 -74.6310 82 -74.6310 83 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4.54981 -0.004058 -0.007027 -0.004008 7.43957 2.61785 4.50715 -0.004058 0.007027 -0.004008 11.21538 2.61785 4.83024 0.004058 0.007027 0.004008 16.75573 2.69363 9.21340 -0.013723 0.006382 0.006422 21.31177 2.69363 0.20932 0.013723 0.006382 -0.006422 11.60550 5.20102 0.16666 0.013723 -0.006382 -0.006422 7.04945 5.20102 9.17073 -0.013723 -0.006382 0.006422 3.83155 0.00000 2.49946 -0.005358 0.000000 -0.021738 14.82340 0.00000 6.83793 0.005358 0.000000 0.021738 2.12199 0.00000 5.59070 -0.006587 0.000000 0.001273 16.53296 0.00000 3.74668 0.006587 0.000000 -0.001273 22.91868 6.13218 1.49201 -0.001823 0.009377 -0.009650 15.14882 6.13218 7.93071 0.001823 0.009377 0.009650 5.44254 1.76247 7.88804 0.001823 -0.009377 0.009650 13.21241 1.76247 1.44934 -0.001823 -0.009377 -0.009650 20.05193 3.85513 8.65514 0.013616 -0.014956 0.002251 18.01557 3.85513 0.76758 -0.013616 -0.014956 -0.002251 8.30929 4.03951 0.72491 -0.013616 0.014956 -0.002251 10.34566 4.03951 8.61247 0.013616 0.014956 0.002251 20.50240 4.11611 4.03647 0.004303 -0.006257 -0.014060 17.56510 4.11611 5.38625 -0.004303 -0.006257 0.014060 7.85883 3.77854 5.34358 -0.004303 0.006257 0.014060 10.79612 3.77854 3.99380 0.004303 0.006257 -0.014060 20.35094 5.13090 6.22387 -0.010460 0.001008 0.016845 17.71656 5.13090 3.19885 0.010460 0.001008 -0.016845 8.01029 2.76374 3.15618 0.010460 -0.001008 -0.016845 10.64466 2.76374 6.18120 -0.010460 -0.001008 0.016845 20.48950 6.53418 4.23142 -0.023697 0.015228 -0.013114 17.57800 6.53418 5.19130 0.023697 0.015228 0.013114 7.87173 1.36047 5.14863 0.023697 -0.015228 0.013114 10.78322 1.36047 4.18875 -0.023697 -0.015228 -0.013114 20.04456 1.43118 8.85338 0.008800 0.008143 0.006574 18.02294 1.43118 0.56934 -0.008800 0.008143 -0.006574 8.31666 6.46347 0.52668 -0.008800 -0.008143 -0.006574 10.33829 6.46347 8.81071 0.008800 -0.008143 0.006574 20.79618 2.84938 1.59837 0.001047 -0.003858 -0.002756 17.27131 2.84938 7.82436 -0.001047 -0.003858 0.002756 7.56504 5.04526 7.78169 -0.001047 0.003858 0.002756 11.08991 5.04526 1.55570 0.001047 0.003858 -0.002756 22.40733 5.33278 4.97608 0.007820 -0.013177 -0.002774 15.66016 5.33278 4.44664 -0.007820 -0.013177 0.002774 5.95389 2.56187 4.40398 -0.007820 0.013177 0.002774 12.70106 2.56187 4.93341 0.007820 0.013177 -0.002774 3.36743 2.67700 0.10840 -0.021915 0.004296 -0.001356 15.28752 2.67700 9.22898 0.021915 0.004296 0.001356 24.99379 5.21765 9.27165 0.021915 -0.004296 0.001356 13.07371 5.21765 0.15107 -0.021915 -0.004296 -0.001356 0.64860 0.00000 1.98230 0.002729 0.000000 0.004836 18.00635 0.00000 7.35509 -0.002729 0.000000 -0.004836 9.77693 0.00000 6.63863 0.006851 0.000000 -0.016063 8.87802 0.00000 2.69875 -0.006851 0.000000 0.016063 3.45170 2.74862 5.99577 0.008579 -0.026875 0.020043 15.20325 2.74862 3.34162 -0.008579 -0.026875 -0.020043 24.90953 5.14603 3.38429 -0.008579 0.026875 -0.020043 13.15797 5.14603 6.03844 0.008579 0.026875 0.020043 20.01803 5.64752 1.41051 -0.007066 0.002828 -0.011256 18.04947 5.64752 8.01222 0.007066 0.002828 0.011256 8.34319 2.24713 7.96955 0.007066 -0.002828 0.011256 10.31175 2.24713 1.36784 -0.007066 -0.002828 -0.011256 19.57723 2.35956 6.05252 -0.004503 0.000681 0.005072 18.49027 2.35956 3.37020 0.004503 0.000681 -0.005072 8.78400 5.53508 3.32753 0.004503 -0.000681 -0.005072 9.87095 5.53508 6.00985 -0.004503 -0.000681 0.005072 3.57154 2.96514 3.11877 -0.003096 0.014565 0.015697 15.08341 2.96514 6.21861 0.003096 0.014565 -0.015697 24.78969 4.92950 6.26128 0.003096 -0.014565 -0.015697 13.27781 4.92950 3.16144 -0.003096 -0.014565 0.015697 12.04871 0.00000 7.97606 0.015471 0.000000 0.017879 6.60624 0.00000 1.36132 -0.015471 0.000000 -0.017879 1.59877 0.00000 2.23101 0.003266 0.000000 -0.009793 17.05618 0.00000 7.10638 -0.003266 0.000000 0.009793 0.14738 0.00000 2.81470 -0.013776 0.000000 0.000621 18.50757 0.00000 6.52269 0.013776 0.000000 -0.000621 10.64102 0.00000 7.12376 0.030970 0.000000 0.006578 8.01393 0.00000 2.21362 -0.030970 0.000000 -0.006578 9.08157 0.00000 7.31455 0.014162 0.000000 -0.002581 9.57338 0.00000 2.02284 -0.014162 0.000000 0.002581 4.08207 2.40900 6.70462 0.005139 0.015129 -0.009798 14.57288 2.40900 2.63276 -0.005139 0.015129 0.009798 24.27915 5.48565 2.67543 -0.005139 -0.015129 0.009798 13.78835 5.48565 6.74729 0.005139 -0.015129 -0.009798 2.94250 1.94925 5.71019 0.008988 0.021498 0.006229 15.71245 1.94925 3.62720 -0.008988 0.021498 -0.006229 25.41872 5.94540 3.66986 -0.008988 -0.021498 -0.006229 12.64878 5.94540 5.75286 0.008988 -0.021498 0.006229 20.35053 5.27357 0.55837 -0.006700 -0.006721 0.002780 17.71697 5.27357 8.86435 0.006700 -0.006721 -0.002780 8.01069 2.62108 8.82169 0.006700 0.006721 -0.002780 10.64425 2.62108 0.51570 -0.006700 0.006721 0.002780 20.85570 5.97606 1.82227 -0.003128 0.007908 0.005714 17.21179 5.97606 7.60045 0.003128 0.007908 -0.005714 7.50552 1.91859 7.55779 0.003128 -0.007908 -0.005714 11.14943 1.91859 1.77960 -0.003128 -0.007908 0.005714 20.03398 2.62903 5.22400 -0.003579 0.002881 -0.005333 18.03352 2.62903 4.19872 0.003579 0.002881 0.005333 8.32725 5.26562 4.15606 0.003579 -0.002881 0.005333 10.32770 5.26562 5.18133 -0.003579 -0.002881 -0.005333 20.13383 1.67287 6.47264 -0.001464 -0.013146 -0.001082 17.93367 1.67287 2.95008 0.001464 -0.013146 0.001082 8.22739 6.22178 2.90742 0.001464 0.013146 0.001082 10.42756 6.22178 6.42997 -0.001464 0.013146 -0.001082 3.64206 1.98096 3.04893 -0.003392 -0.016986 -0.003988 15.01289 1.98096 6.28845 0.003392 -0.016986 0.003988 24.71916 5.91368 6.33112 0.003392 0.016986 0.003988 13.34833 5.91368 3.09160 -0.003392 0.016986 -0.003988 22.13449 3.17520 2.74362 -0.003136 -0.009928 0.004436 15.93301 3.17520 6.67911 0.003136 -0.009928 -0.004436 6.22673 4.71945 6.63644 0.003136 0.009928 -0.004436 12.42822 4.71945 2.70095 -0.003136 0.009928 0.004436 12.98117 0.00000 7.63543 0.012190 0.000000 0.008304 5.67378 0.00000 1.70196 -0.012190 0.000000 -0.008304 12.08533 0.00000 8.95746 -0.028020 0.000000 0.008021 6.56961 0.00000 0.37992 0.028020 0.000000 -0.008021 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9318353949 eV energy without entropy= -690.9318353949 energy(sigma->0) = -690.93183539 d Force = 0.9971648E-03[ 0.583E-03, 0.141E-02] d Energy = 0.1046749E-02-0.496E-04 d Force = 0.1725178E+01[ 0.172E+01, 0.173E+01] d Ewald = 0.1348305E+01 0.377E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001047 1 .order -0.000998 -0.001415 -0.000582 (g-gl).g = 0.536E-02 g.g = 0.521E-02 gl.gl = 0.493E-02 g(Force) = 0.489E-02 g(Stress)= 0.322E-03 ortho =-0.356E-03 gamma = 1.08773 trial = 0.29304 opt step = 0.42844 (harmonic = 0.49770) maximal distance =0.00520700 next E = -690.931975 (d E = -0.00119) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.5998859E-03 (-0.8313543E-02) number of electron 560.0000028 magnetization augmentation part 35.0662725 magnetization free energy = -0.677578474473E+03 energy without entropy= -0.677578474473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.1723899E-03 (-0.1947053E-03) number of electron 560.0000028 magnetization augmentation part 35.0658324 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9950 0.9950 free energy = -0.677578646863E+03 energy without entropy= -0.677578646863E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 274( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.8719886E-05 (-0.3882055E-05) number of electron 560.0000028 magnetization augmentation part 35.0658324 magnetization free energy = -0.677578638143E+03 energy without entropy= -0.677578638143E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7351 2 -34.7351 3 -34.5808 4 -34.5808 5 -34.4428 6 -34.4428 7 -34.4428 8 -34.4428 9 -38.1001 10 -38.5501 11 -38.3463 12 -38.3463 13 -38.4709 14 -38.4709 15 -38.4709 16 -38.4709 17 -94.6354 18 -94.6354 19 -94.6354 20 -94.6354 21 -94.5033 22 -94.5033 23 -94.5033 24 -94.5033 25 -93.5526 26 -93.5526 27 -93.1687 28 -93.1687 29 -92.8938 30 -92.8938 31 -92.8938 32 -92.8938 33 -74.2418 34 -74.2418 35 -74.2418 36 -74.2418 37 -74.3178 38 -74.3178 39 -74.3178 40 -74.3178 41 -74.1572 42 -74.1572 43 -74.1572 44 -74.1572 45 -74.1976 46 -74.1976 47 -74.1976 48 -74.1976 49 -74.1976 50 -74.1976 51 -74.1976 52 -74.1976 53 -74.1701 54 -74.1701 55 -74.1701 56 -74.1701 57 -74.2919 58 -74.2919 59 -74.2919 60 -74.2919 61 -73.8704 62 -73.8704 63 -73.8704 64 -73.8704 65 -74.7050 66 -74.7050 67 -74.0281 68 -74.0281 69 -74.6350 70 -74.6350 71 -74.6350 72 -74.6350 73 -74.4974 74 -74.4974 75 -74.4974 76 -74.4974 77 -74.7883 78 -74.7883 79 -74.7883 80 -74.7883 81 -74.6302 82 -74.6301 83 -74.6302 84 -74.6301 85 -74.6558 86 -74.6558 87 -38.2158 88 -38.2158 89 -38.5986 90 -38.5986 91 -37.3415 92 -37.3415 93 -38.0572 94 -38.0572 95 -37.7459 96 -37.7460 97 -37.7459 98 -37.7460 99 -38.1863 100 -38.1863 101 -38.1863 102 -38.1863 103 -38.0336 104 -38.0338 105 -38.0336 106 -38.0338 107 -37.8989 108 -37.8988 109 -37.8989 110 -37.8988 111 -38.2913 112 -38.2913 113 -38.2913 114 -38.2913 115 -38.3889 116 -38.3890 117 -38.3889 118 -38.3890 119 -38.1480 120 -38.1481 121 -38.1480 122 -38.1481 123 -37.8892 124 -37.8892 125 -37.8892 126 -37.8892 127 -38.1846 128 -38.1846 129 -38.2778 130 -38.2778 E-fermi : 0.1418 XC(G=0): -8.9110 alpha+bet : -8.3057 Fermi energy: 0.1417572023 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4778 2.00000 2 -27.4778 2.00000 3 -27.3367 2.00000 4 -27.3366 2.00000 5 -27.1929 2.00000 6 -27.1928 2.00000 7 -27.1862 2.00000 8 -27.1860 2.00000 9 -23.1931 2.00000 10 -23.1810 2.00000 11 -23.1245 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2.00000 162 -4.2338 2.00000 163 -4.2159 2.00000 164 -4.1695 2.00000 165 -4.1136 2.00000 166 -4.1053 2.00000 167 -4.0378 2.00000 168 -3.9889 2.00000 169 -3.5901 2.00000 170 -3.5637 2.00000 171 -3.5622 2.00000 172 -3.5035 2.00000 173 -3.3525 2.00000 174 -3.3344 2.00000 175 -3.3288 2.00000 176 -3.2017 2.00000 177 -3.1993 2.00000 178 -3.1705 2.00000 179 -3.1679 2.00000 180 -3.0140 2.00000 181 -3.0094 2.00000 182 -2.9895 2.00000 183 -2.9862 2.00000 184 -2.9795 2.00000 185 -2.9245 2.00000 186 -2.8999 2.00000 187 -2.8980 2.00000 188 -2.8914 2.00000 189 -2.8816 2.00000 190 -2.8398 2.00000 191 -2.7587 2.00000 192 -2.6992 2.00000 193 -2.6951 2.00000 194 -2.6933 2.00000 195 -2.6753 2.00000 196 -2.6187 2.00000 197 -2.6177 2.00000 198 -2.6022 2.00000 199 -2.5703 2.00000 200 -2.5653 2.00000 201 -2.4931 2.00000 202 -2.4182 2.00000 203 -2.4167 2.00000 204 -2.3385 2.00000 205 -2.3191 2.00000 206 -2.3074 2.00000 207 -2.2775 2.00000 208 -2.2322 2.00000 209 -2.1781 2.00000 210 -2.1459 2.00000 211 -2.1051 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6.56978 0.00000 0.37900 0.027757 -0.000000 -0.008523 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9320209295 eV energy without entropy= -690.9320209295 energy(sigma->0) = -690.93202093 d Force = 0.1744541E-03[ 0.795E-04, 0.269E-03] d Energy = 0.1855347E-03-0.111E-04 d Force = 0.7963632E+00[ 0.796E+00, 0.797E+00] d Ewald = 0.6223008E+00 0.174E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7680 total energy-change (2. order) :-0.2277192E-03 (-0.1345984E-02) number of electron 560.0000028 magnetization augmentation part 35.0655825 magnetization free energy = -0.677578874582E+03 energy without entropy= -0.677578874582E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8832 total energy-change (2. order) :-0.2302900E-04 (-0.2790384E-04) number of electron 560.0000028 magnetization augmentation part 35.0654378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0971 1.0971 free energy = -0.677578897611E+03 energy without entropy= -0.677578897611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 275( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5952 total energy-change (2. order) : 0.9305804E-06 (-0.7486684E-06) number of electron 560.0000028 magnetization augmentation part 35.0654378 magnetization free energy = -0.677578896681E+03 energy without entropy= -0.677578896681E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7348 2 -34.7348 3 -34.5810 4 -34.5810 5 -34.4425 6 -34.4425 7 -34.4425 8 -34.4425 9 -38.0999 10 -38.5515 11 -38.3455 12 -38.3455 13 -38.4712 14 -38.4712 15 -38.4712 16 -38.4712 17 -94.6354 18 -94.6354 19 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0.019007 0.004585 -0.026203 10.64476 2.76346 6.18091 -0.019007 0.004585 0.026203 20.48952 6.53456 4.23166 -0.024005 0.015312 -0.018065 17.57784 6.53456 5.19140 0.024005 0.015312 0.018065 7.87162 1.36031 5.14866 0.024005 -0.015312 0.018065 10.78330 1.36031 4.18892 -0.024005 -0.015312 -0.018065 20.04416 1.43143 8.85407 0.008881 0.002019 -0.000078 18.02320 1.43143 0.56899 -0.008881 0.002019 0.000078 8.31698 6.46343 0.52625 -0.008881 -0.002019 0.000078 10.33794 6.46343 8.81133 0.008881 -0.002019 -0.000078 20.79591 2.84962 1.59881 0.004220 -0.004004 -0.010817 17.27145 2.84962 7.82425 -0.004220 -0.004004 0.010817 7.56523 5.04524 7.78151 -0.004220 0.004004 0.010817 11.08969 5.04524 1.55607 0.004220 0.004004 -0.010817 22.40737 5.33310 4.97668 0.000331 -0.015093 -0.007758 15.66000 5.33310 4.44639 -0.000331 -0.015093 0.007758 5.95377 2.56176 4.40365 -0.000331 0.015093 0.007758 12.70114 2.56176 4.93394 0.000331 0.015093 -0.007758 3.36767 2.67704 0.10894 -0.044106 0.004456 -0.006323 15.28725 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0.010334 0.021479 0.006827 15.71301 1.94969 3.62734 -0.010334 0.021479 -0.006827 25.41924 5.94517 3.67008 -0.010334 -0.021479 -0.006827 12.64813 5.94517 5.75299 0.010334 -0.021479 0.006827 20.35020 5.27441 0.55855 -0.001108 -0.011191 -0.006396 17.71716 5.27441 8.86451 0.001108 -0.011191 0.006396 8.01094 2.62045 8.82177 0.001108 0.011191 0.006396 10.64398 2.62045 0.51581 -0.001108 0.011191 -0.006396 20.85449 5.97787 1.82250 -0.006730 0.003688 0.002320 17.21288 5.97787 7.60056 0.006730 0.003688 -0.002320 7.50666 1.91699 7.55782 0.006730 -0.003688 -0.002320 11.14826 1.91699 1.77976 -0.006730 -0.003688 0.002320 20.03348 2.62961 5.22301 -0.006723 0.002654 0.000059 18.03388 2.62961 4.20005 0.006723 0.002654 -0.000059 8.32766 5.26525 4.15731 0.006723 -0.002654 -0.000059 10.32726 5.26525 5.18027 -0.006723 -0.002654 0.000059 20.13401 1.67209 6.47051 -0.006293 -0.007821 -0.002864 17.93335 1.67209 2.95256 0.006293 -0.007821 0.002864 8.22713 6.22277 2.90982 0.006293 0.007821 0.002864 10.42779 6.22277 6.42777 -0.006293 0.007821 -0.002864 3.64262 1.98097 3.04867 -0.002875 -0.002957 -0.002214 15.01229 1.98097 6.28891 0.002875 -0.002957 0.002214 24.71852 5.91389 6.33165 0.002875 0.002957 0.002214 13.34885 5.91389 3.09141 -0.002875 0.002957 -0.002214 22.13436 3.17506 2.74372 0.010124 -0.011305 0.010697 15.93301 3.17506 6.67934 -0.010124 -0.011305 -0.010697 6.22678 4.71980 6.63660 -0.010124 0.011305 -0.010697 12.42813 4.71980 2.70098 0.010124 0.011305 0.010697 12.98088 0.00000 7.63708 0.021477 -0.000000 0.004575 5.67404 0.00000 1.70050 -0.021477 -0.000000 -0.004575 12.08508 0.00000 8.95897 -0.027771 -0.000000 0.009204 6.56984 0.00000 0.37862 0.027771 -0.000000 -0.009204 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9320421686 eV energy without entropy= -690.9320421686 energy(sigma->0) = -690.93204217 d Force = 0.1910325E-04[ 0.560E-05, 0.326E-04] d Energy = 0.2123911E-04-0.214E-05 d Force = 0.3266090E+00[ 0.327E+00, 0.327E+00] d Ewald = 0.2552042E+00 0.714E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.7203945E-03 (-0.1221093E-01) number of electron 560.0000029 magnetization augmentation part 35.0661592 magnetization free energy = -0.677579618006E+03 energy without entropy= -0.677579618006E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8768 total energy-change (2. order) :-0.2424933E-03 (-0.3041263E-03) number of electron 560.0000029 magnetization augmentation part 35.0660271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0081 1.0081 free energy = -0.677579860499E+03 energy without entropy= -0.677579860499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.2246774E-04 (-0.9206184E-05) number of electron 560.0000029 magnetization augmentation part 35.0659867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5189 1.0818 1.9560 free energy = -0.677579838031E+03 energy without entropy= -0.677579838031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 276( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8576 total energy-change (2. order) : 0.4152571E-05 (-0.4398888E-05) number of electron 560.0000029 magnetization augmentation part 35.0659867 magnetization free energy = -0.677579833879E+03 energy without entropy= -0.677579833879E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7357 2 -34.7357 3 -34.5810 4 -34.5810 5 -34.4438 6 -34.4438 7 -34.4438 8 -34.4438 9 -38.0962 10 -38.5481 11 -38.3478 12 -38.3478 13 -38.4708 14 -38.4708 15 -38.4708 16 -38.4708 17 -94.6376 18 -94.6376 19 -94.6376 20 -94.6376 21 -94.5005 22 -94.5005 23 -94.5005 24 -94.5005 25 -93.5548 26 -93.5548 27 -93.1702 28 -93.1702 29 -92.8922 30 -92.8922 31 -92.8922 32 -92.8922 33 -74.2403 34 -74.2403 35 -74.2403 36 -74.2403 37 -74.3194 38 -74.3194 39 -74.3194 40 -74.3194 41 -74.1578 42 -74.1578 43 -74.1578 44 -74.1578 45 -74.1954 46 -74.1954 47 -74.1954 48 -74.1954 49 -74.1929 50 -74.1929 51 -74.1929 52 -74.1929 53 -74.1657 54 -74.1657 55 -74.1657 56 -74.1657 57 -74.2960 58 -74.2960 59 -74.2960 60 -74.2960 61 -73.8737 62 -73.8737 63 -73.8737 64 -73.8737 65 -74.7032 66 -74.7032 67 -74.0272 68 -74.0272 69 -74.6388 70 -74.6388 71 -74.6388 72 -74.6388 73 -74.4959 74 -74.4959 75 -74.4959 76 -74.4959 77 -74.7878 78 -74.7878 79 -74.7878 80 -74.7878 81 -74.6303 82 -74.6303 83 -74.6303 84 -74.6303 85 -74.6570 86 -74.6570 87 -38.2125 88 -38.2125 89 -38.5960 90 -38.5960 91 -37.3360 92 -37.3360 93 -38.0604 94 -38.0604 95 -37.7526 96 -37.7526 97 -37.7526 98 -37.7526 99 -38.1970 100 -38.1970 101 -38.1970 102 -38.1970 103 -38.0336 104 -38.0337 105 -38.0336 106 -38.0337 107 -37.8974 108 -37.8973 109 -37.8974 110 -37.8973 111 -38.2893 112 -38.2893 113 -38.2893 114 -38.2893 115 -38.3868 116 -38.3868 117 -38.3868 118 -38.3868 119 -38.1439 120 -38.1439 121 -38.1439 122 -38.1439 123 -37.8887 124 -37.8886 125 -37.8887 126 -37.8886 127 -38.1866 128 -38.1866 129 -38.2778 130 -38.2778 E-fermi : 0.1405 XC(G=0): -8.9110 alpha+bet : -8.3056 Fermi energy: 0.1404643352 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4784 2.00000 2 -27.4784 2.00000 3 -27.3369 2.00000 4 -27.3368 2.00000 5 -27.1939 2.00000 6 -27.1938 2.00000 7 -27.1871 2.00000 8 -27.1869 2.00000 9 -23.1905 2.00000 10 -23.1784 2.00000 11 -23.1219 2.00000 12 -23.1179 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-0.007860 0.001802 0.002974 18.03454 2.63000 4.20188 0.007860 0.001802 -0.002974 8.32830 5.26474 4.15869 0.007860 -0.001802 -0.002974 10.32708 5.26474 5.17995 -0.007860 -0.001802 0.002974 20.13443 1.67131 6.46973 -0.008146 -0.005441 -0.003150 17.93343 1.67131 2.95529 0.008146 -0.005441 0.003150 8.22719 6.22343 2.91210 0.008146 0.005441 0.003150 10.42819 6.22343 6.42654 -0.008146 0.005441 -0.003150 3.64316 1.98085 3.04863 -0.002739 0.009937 -0.000527 15.01222 1.98085 6.29001 0.002739 0.009937 0.000527 24.71846 5.91389 6.33320 0.002739 -0.009937 0.000527 13.34940 5.91389 3.09182 -0.002739 -0.009937 -0.000527 22.13465 3.17465 2.74492 0.004055 -0.007627 0.007635 15.93321 3.17465 6.68010 -0.004055 -0.007627 -0.007635 6.22697 4.72008 6.63691 -0.004055 0.007627 -0.007635 12.42841 4.72008 2.70173 0.004055 0.007627 0.007635 12.98138 0.00000 7.63908 0.017404 -0.000000 0.008556 5.67400 0.00000 1.69955 -0.017404 -0.000000 -0.008556 12.08487 0.00000 8.96090 -0.024894 -0.000000 0.016463 6.57052 0.00000 0.37773 0.024894 -0.000000 -0.016463 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9326849493 eV energy without entropy= -690.9326849493 energy(sigma->0) = -690.93268495 d Force = 0.5830938E-03[ 0.299E-03, 0.867E-03] d Energy = 0.6427807E-03-0.597E-04 d Force = 0.6391754E+00[ 0.638E+00, 0.640E+00] d Ewald = 0.6573663E+00-0.182E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000643 1 .order -0.000621 -0.000905 -0.000337 (g-gl).g = 0.233E-02 g.g = 0.269E-02 gl.gl = 0.521E-02 g(Force) = 0.257E-02 g(Stress)= 0.122E-03 ortho = 0.858E-04 gamma = 0.44618 trial = 0.33123 opt step = 0.52753 (harmonic = 0.52753) maximal distance =0.00293350 next E = -690.932763 (d E = -0.00072) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) :-0.2143726E-03 (-0.4322988E-02) number of electron 560.0000029 magnetization augmentation part 35.0665031 magnetization free energy = -0.677580052404E+03 energy without entropy= -0.677580052404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8864 total energy-change (2. order) :-0.8687555E-04 (-0.1108280E-03) number of electron 560.0000029 magnetization augmentation part 35.0663775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0087 1.0087 free energy = -0.677580139279E+03 energy without entropy= -0.677580139279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 277( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8928 total energy-change (2. order) : 0.8205716E-05 (-0.3292904E-05) number of electron 560.0000029 magnetization augmentation part 35.0663775 magnetization free energy = -0.677580131074E+03 energy without entropy= -0.677580131074E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7365 2 -34.7365 3 -34.5810 4 -34.5810 5 -34.4447 6 -34.4447 7 -34.4447 8 -34.4447 9 -38.0943 10 -38.5459 11 -38.3494 12 -38.3494 13 -38.4705 14 -38.4705 15 -38.4705 16 -38.4705 17 -94.6378 18 -94.6378 19 -94.6378 20 -94.6378 21 -94.4998 22 -94.4998 23 -94.4998 24 -94.4998 25 -93.5559 26 -93.5559 27 -93.1708 28 -93.1708 29 -92.8918 30 -92.8918 31 -92.8918 32 -92.8918 33 -74.2393 34 -74.2393 35 -74.2393 36 -74.2393 37 -74.3207 38 -74.3207 39 -74.3207 40 -74.3207 41 -74.1568 42 -74.1568 43 -74.1568 44 -74.1568 45 -74.1946 46 -74.1946 47 -74.1946 48 -74.1946 49 -74.1877 50 -74.1877 51 -74.1877 52 -74.1877 53 -74.1639 54 -74.1639 55 -74.1639 56 -74.1639 57 -74.2996 58 -74.2996 59 -74.2996 60 -74.2996 61 -73.8761 62 -73.8761 63 -73.8761 64 -73.8761 65 -74.7015 66 -74.7015 67 -74.0264 68 -74.0264 69 -74.6400 70 -74.6400 71 -74.6400 72 -74.6400 73 -74.4966 74 -74.4966 75 -74.4966 76 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311 8.4196 0.00000 312 8.4351 0.00000 313 8.4900 0.00000 314 8.5183 0.00000 315 8.5209 0.00000 316 8.5322 0.00000 317 8.5500 0.00000 318 8.5885 0.00000 319 8.5935 0.00000 320 8.6020 0.00000 321 8.6413 0.00000 322 8.6591 0.00000 323 8.7959 0.00000 324 8.8045 0.00000 325 8.8521 0.00000 326 8.8864 0.00000 327 8.9143 0.00000 328 8.9352 0.00000 329 8.9471 0.00000 330 8.9725 0.00000 331 9.0353 0.00000 332 9.0388 0.00000 333 9.1015 0.00000 334 9.1048 0.00000 335 9.1899 0.00000 336 9.1974 0.00000 337 9.2414 0.00000 338 9.2477 0.00000 339 9.3559 0.00000 340 9.3618 0.00000 341 9.3804 0.00000 342 9.4261 0.00000 343 9.4396 0.00000 344 9.4421 0.00000 345 9.4565 0.00000 346 9.4843 0.00000 347 9.5396 0.00000 348 9.5445 0.00000 349 9.5461 0.00000 350 9.5799 0.00000 351 9.5956 0.00000 352 9.6428 0.00000 k-point 2 : 0.2500 0.0000 0.0000 band No. band energies occupation 1 -27.4792 2.00000 2 -27.4792 2.00000 3 -27.3368 2.00000 4 -27.3368 2.00000 5 -27.1947 2.00000 6 -27.1946 2.00000 7 -27.1879 2.00000 8 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10385.32047 10248.66807 0.04925 -0.00368 -53.27935 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.67378 -14.32365 -13.87067 -0.00000 0.00000 0.31932 ------------------------------------------------------------------------------------- Total 0.29279 -0.43318 -0.01296 0.00000 0.00000 0.34299 in kB 0.33071 -0.48928 -0.01464 0.00000 0.00000 0.38741 external pressure = -0.06 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1418.49 direct lattice vectors reciprocal lattice vectors 19.412500344 0.000000000 0.086923629 0.051494338 -0.063333945 0.004212247 9.706250172 7.894660599 0.043461815 0.000000000 0.126667890 0.000000000 -0.756842957 0.000000000 9.252337401 -0.000483778 0.000000000 0.108041224 length of vectors 19.412694952 12.511548557 9.283240740 0.081734928 0.126667890 0.108042307 FORCES acting on ions electron-ion (+dipol) ewald-force 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9328064008 eV energy without entropy= -690.9328064008 energy(sigma->0) = -690.93280640 d Force = 0.9318468E-04[ 0.901E-05, 0.177E-03] d Energy = 0.1214515E-03-0.283E-04 d Force = 0.3778159E+00[ 0.377E+00, 0.378E+00] d Ewald = 0.3886135E+00-0.108E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.5302300E-03 (-0.1389992E-01) number of electron 560.0000028 magnetization augmentation part 35.0670918 magnetization free energy = -0.677580669509E+03 energy without entropy= -0.677580669509E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.2357368E-03 (-0.3238538E-03) number of electron 560.0000028 magnetization augmentation part 35.0672654 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0394 1.0394 free energy = -0.677580905246E+03 energy without entropy= -0.677580905246E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.3150569E-04 (-0.9002177E-05) number of electron 560.0000028 magnetization augmentation part 35.0676670 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4968 1.0742 1.9195 free energy = -0.677580873741E+03 energy without entropy= -0.677580873741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 278( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.5873233E-05 (-0.4894587E-05) number of electron 560.0000028 magnetization augmentation part 35.0676670 magnetization free energy = -0.677580867867E+03 energy without entropy= -0.677580867867E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7384 2 -34.7384 3 -34.5792 4 -34.5792 5 -34.4441 6 -34.4441 7 -34.4441 8 -34.4441 9 -38.0968 10 -38.5453 11 -38.3498 12 -38.3498 13 -38.4714 14 -38.4714 15 -38.4714 16 -38.4714 17 -94.6400 18 -94.6400 19 -94.6400 20 -94.6400 21 -94.4968 22 -94.4968 23 -94.4968 24 -94.4968 25 -93.5557 26 -93.5557 27 -93.1724 28 -93.1724 29 -92.8905 30 -92.8905 31 -92.8905 32 -92.8905 33 -74.2381 34 -74.2380 35 -74.2381 36 -74.2380 37 -74.3205 38 -74.3206 39 -74.3205 40 -74.3206 41 -74.1586 42 -74.1586 43 -74.1586 44 -74.1586 45 -74.1989 46 -74.1989 47 -74.1989 48 -74.1989 49 -74.1880 50 -74.1880 51 -74.1880 52 -74.1880 53 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13.21184 1.76022 1.45366 -0.002561 -0.004088 -0.010624 20.05437 3.85465 8.65969 0.004598 0.008987 -0.011651 18.01625 3.85465 0.77015 -0.004598 0.008987 0.011651 8.30959 4.03942 0.72580 -0.004598 -0.008987 0.011651 10.34771 4.03942 8.61533 0.004598 -0.008987 -0.011651 20.50487 4.11632 4.03843 0.007277 0.008302 0.008848 17.56574 4.11632 5.39141 -0.007277 0.008302 -0.008848 7.85908 3.77775 5.34706 -0.007277 -0.008302 -0.008848 10.79821 3.77775 3.99407 0.007277 -0.008302 0.008848 20.35228 5.13130 6.22756 0.000702 -0.002223 -0.011733 17.71833 5.13130 3.20228 -0.000702 -0.002223 0.011733 8.01167 2.76277 3.15793 -0.000702 0.002223 0.011733 10.64563 2.76277 6.18321 0.000702 0.002223 -0.011733 20.49038 6.53450 4.23460 0.003023 -0.014124 -0.004024 17.58023 6.53450 5.19524 -0.003023 -0.014124 0.004024 7.87357 1.35957 5.15088 -0.003023 0.014124 0.004024 10.78372 1.35957 4.19025 0.003023 0.014124 -0.004024 20.04649 1.43191 8.85878 0.006331 -0.011366 -0.005266 18.02412 1.43191 0.57106 -0.006331 -0.011366 0.005266 8.31746 6.46216 0.52671 -0.006331 0.011366 0.005266 10.33983 6.46216 8.81442 0.006331 0.011366 -0.005266 20.79703 2.84952 1.60242 -0.007188 0.006143 0.019490 17.27358 2.84952 7.82742 0.007188 0.006143 -0.019490 7.56692 5.04455 7.78306 0.007188 -0.006143 -0.019490 11.09037 5.04455 1.55807 -0.007188 -0.006143 0.019490 22.40947 5.33209 4.98093 -0.015933 -0.002696 -0.009988 15.66114 5.33209 4.44890 0.015933 -0.002696 0.009988 5.95448 2.56198 4.40455 0.015933 0.002696 0.009988 12.70281 2.56198 4.93658 -0.015933 0.002696 -0.009988 3.36687 2.67700 0.11010 0.009224 0.005698 -0.005298 15.29043 2.67700 9.23103 -0.009224 0.005698 0.005298 24.99709 5.21707 9.27538 -0.009224 -0.005698 0.005298 13.07353 5.21707 0.15446 0.009224 -0.005698 -0.005298 0.64902 0.00000 1.98352 0.006227 0.000000 0.008684 18.00827 0.00000 7.35761 -0.006227 0.000000 -0.008684 9.78182 0.00000 6.63940 0.021067 0.000000 -0.006245 8.87548 0.00000 2.70173 -0.021067 0.000000 0.006245 3.45379 2.74730 5.99717 0.007951 0.024000 -0.000535 15.20350 2.74730 3.34396 -0.007951 0.024000 0.000535 24.91016 5.14677 3.38832 -0.007951 -0.024000 0.000535 13.16045 5.14677 6.04152 0.007951 -0.024000 -0.000535 20.01703 5.64899 1.41324 -0.002712 0.002214 -0.005585 18.05359 5.64899 8.01660 0.002712 0.002214 0.005585 8.34693 2.24508 7.97224 0.002712 -0.002214 0.005585 10.31037 2.24508 1.36889 -0.002712 -0.002214 -0.005585 19.58012 2.36066 6.05452 -0.001539 -0.000946 0.004687 18.49049 2.36066 3.37532 0.001539 -0.000946 -0.004687 8.78383 5.53340 3.33097 0.001539 0.000946 -0.004687 9.87346 5.53340 6.01016 -0.001539 0.000946 0.004687 3.57304 2.96534 3.11945 -0.007989 -0.008055 0.010183 15.08425 2.96534 6.22168 0.007989 -0.008055 -0.010183 24.79091 4.92873 6.26603 0.007989 0.008055 -0.010183 13.27970 4.92873 3.16381 -0.007989 0.008055 0.010183 12.05074 0.00000 7.98337 0.010605 0.000000 -0.001781 6.60655 0.00000 1.35777 -0.010605 0.000000 0.001781 1.59966 0.00000 2.23195 -0.016376 0.000000 -0.009478 17.05763 0.00000 7.10919 0.016376 0.000000 0.009478 0.14691 0.00000 2.81563 -0.000877 0.000000 -0.007692 18.51039 0.00000 6.52550 0.000877 0.000000 0.007692 10.64622 0.00000 7.12492 0.016208 0.000000 -0.000185 8.01108 0.00000 2.21621 -0.016208 0.000000 0.000185 9.08722 0.00000 7.31601 0.009595 0.000000 0.001071 9.57007 0.00000 2.02512 -0.009595 0.000000 -0.001071 4.08578 2.40751 6.70325 0.016689 -0.003093 0.014048 14.57151 2.40751 2.63788 -0.016689 -0.003093 -0.014048 24.27817 5.48656 2.68224 -0.016689 0.003093 -0.014048 13.79244 5.48656 6.74760 0.016689 0.003093 0.014048 2.94205 1.95093 5.71128 -0.002791 -0.008980 0.003368 15.71524 1.95093 3.62985 0.002791 -0.008980 -0.003368 25.42190 5.94314 3.67421 0.002791 0.008980 -0.003368 12.64871 5.94314 5.75563 -0.002791 0.008980 0.003368 20.35072 5.27465 0.56172 -0.001189 -0.003615 0.007510 17.71989 5.27465 8.86812 0.001189 -0.003615 -0.007510 8.01323 2.61942 8.82376 0.001189 0.003615 -0.007510 10.64406 2.61942 0.51737 -0.001189 0.003615 0.007510 20.85301 5.98066 1.82624 -0.006847 -0.001382 -0.002036 17.21761 5.98066 7.60360 0.006847 -0.001382 0.002036 7.51095 1.91341 7.55924 0.006847 0.001382 0.002036 11.14635 1.91341 1.78189 -0.006847 0.001382 -0.002036 20.03397 2.63047 5.22437 -0.003955 0.002218 -0.000235 18.03664 2.63047 4.20547 0.003955 0.002218 0.000235 8.32998 5.26360 4.16112 0.003955 -0.002218 0.000235 10.32731 5.26360 5.18001 -0.003955 -0.002218 -0.000235 20.13603 1.66991 6.46941 -0.005073 -0.007285 -0.001033 17.93458 1.66991 2.96043 0.005073 -0.007285 0.001033 8.22792 6.22416 2.91607 0.005073 0.007285 0.001033 10.42937 6.22416 6.42506 -0.005073 0.007285 -0.001033 3.64424 1.98086 3.04873 -0.000870 -0.002058 -0.000597 15.01306 1.98086 6.29240 0.000870 -0.002058 0.000597 24.71972 5.91321 6.33675 0.000870 0.002058 0.000597 13.35090 5.91321 3.09309 -0.000870 0.002058 -0.000597 22.13614 3.17374 2.74792 -0.003818 -0.002346 0.003834 15.93447 3.17374 6.68192 0.003818 -0.002346 -0.003834 6.22781 4.72033 6.63757 0.003818 0.002346 -0.003834 12.42948 4.72033 2.70357 -0.003818 0.002346 0.003834 12.98333 0.00000 7.64297 0.008761 0.000000 0.017560 5.67397 0.00000 1.69816 -0.008761 0.000000 -0.017560 12.08504 0.00000 8.96482 -0.018693 0.000000 0.008842 6.57225 0.00000 0.37631 0.018693 0.000000 -0.008842 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9335128380 eV energy without entropy= -690.9335128380 energy(sigma->0) = -690.93351284 d Force = 0.6046103E-03[ 0.375E-03, 0.835E-03] d Energy = 0.7064371E-03-0.102E-03 d Force = 0.1428651E+00[ 0.143E+00, 0.143E+00] d Ewald = 0.4909211E+00-0.348E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000706 1 .order -0.000691 -0.000942 -0.000441 (g-gl).g = 0.231E-02 g.g = 0.240E-02 gl.gl = 0.269E-02 g(Force) = 0.221E-02 g(Stress)= 0.189E-03 ortho = 0.164E-03 gamma = 0.85588 trial = 0.37049 opt step = 0.69644 (harmonic = 0.69644) maximal distance =0.00341466 next E = -690.933692 (d E = -0.00089) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.9339732E-04 (-0.1085127E-01) number of electron 560.0000027 magnetization augmentation part 35.0683010 magnetization free energy = -0.677580967138E+03 energy without entropy= -0.677580967138E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.1926447E-03 (-0.2608584E-03) number of electron 560.0000027 magnetization augmentation part 35.0684686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0354 1.0354 free energy = -0.677581159783E+03 energy without entropy= -0.677581159783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.2582062E-04 (-0.6885064E-05) number of electron 560.0000027 magnetization augmentation part 35.0688200 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4888 1.0614 1.9162 free energy = -0.677581133962E+03 energy without entropy= -0.677581133962E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 279( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) : 0.5396301E-05 (-0.3959701E-05) number of electron 560.0000027 magnetization augmentation part 35.0688200 magnetization free energy = -0.677581128566E+03 energy without entropy= -0.677581128566E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7399 2 -34.7399 3 -34.5771 4 -34.5771 5 -34.4426 6 -34.4426 7 -34.4426 8 -34.4426 9 -38.1006 10 -38.5463 11 -38.3492 12 -38.3492 13 -38.4728 14 -38.4728 15 -38.4728 16 -38.4728 17 -94.6417 18 -94.6417 19 -94.6417 20 -94.6417 21 -94.4952 22 -94.4952 23 -94.4952 24 -94.4952 25 -93.5550 26 -93.5550 27 -93.1739 28 -93.1739 29 -92.8889 30 -92.8889 31 -92.8889 32 -92.8889 33 -74.2373 34 -74.2373 35 -74.2373 36 -74.2373 37 -74.3206 38 -74.3206 39 -74.3206 40 -74.3206 41 -74.1602 42 -74.1602 43 -74.1602 44 -74.1602 45 -74.2036 46 -74.2036 47 -74.2036 48 -74.2036 49 -74.1877 50 -74.1877 51 -74.1877 52 -74.1877 53 -74.1685 54 -74.1684 55 -74.1685 56 -74.1684 57 -74.2983 58 -74.2983 59 -74.2983 60 -74.2983 61 -73.8627 62 -73.8627 63 -73.8627 64 -73.8627 65 -74.6995 66 -74.6995 67 -74.0312 68 -74.0312 69 -74.6404 70 -74.6404 71 -74.6404 72 -74.6404 73 -74.4976 74 -74.4976 75 -74.4976 76 -74.4976 77 -74.7861 78 -74.7861 79 -74.7861 80 -74.7861 81 -74.6329 82 -74.6329 83 -74.6329 84 -74.6329 85 -74.6508 86 -74.6508 87 -38.1980 88 -38.1980 89 -38.5883 90 -38.5883 91 -37.3488 92 -37.3488 93 -38.0679 94 -38.0679 95 -37.7551 96 -37.7552 97 -37.7551 98 -37.7552 99 -38.2029 100 -38.2029 101 -38.2029 102 -38.2029 103 -38.0281 104 -38.0282 105 -38.0281 106 -38.0282 107 -37.9009 108 -37.9008 109 -37.9009 110 -37.9008 111 -38.2913 112 -38.2913 113 -38.2913 114 -38.2913 115 -38.3866 116 -38.3867 117 -38.3866 118 -38.3867 119 -38.1545 120 -38.1546 121 -38.1545 122 -38.1546 123 -37.8947 124 -37.8946 125 -37.8947 126 -37.8946 127 -38.1793 128 -38.1793 129 -38.2672 130 -38.2672 E-fermi : 0.1363 XC(G=0): -8.9110 alpha+bet : -8.3058 Fermi energy: 0.1362601239 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4825 2.00000 2 -27.4825 2.00000 3 -27.3330 2.00000 4 -27.3329 2.00000 5 -27.1926 2.00000 6 -27.1924 2.00000 7 -27.1858 2.00000 8 -27.1856 2.00000 9 -23.1894 2.00000 10 -23.1772 2.00000 11 -23.1207 2.00000 12 -23.1166 2.00000 13 -23.0017 2.00000 14 -22.9961 2.00000 15 -22.9302 2.00000 16 -22.9257 2.00000 17 -19.6221 2.00000 18 -19.6000 2.00000 19 -19.4681 2.00000 20 -19.4637 2.00000 21 -19.4573 2.00000 22 -19.4131 2.00000 23 -19.4035 2.00000 24 -19.3799 2.00000 25 -19.3725 2.00000 26 -19.3559 2.00000 27 -19.3532 2.00000 28 -19.3442 2.00000 29 -19.3207 2.00000 30 -19.3068 2.00000 31 -19.2658 2.00000 32 -19.2509 2.00000 33 -19.2193 2.00000 34 -19.2088 2.00000 35 -19.1806 2.00000 36 -19.1644 2.00000 37 -19.0149 2.00000 38 -18.9618 2.00000 39 -18.9505 2.00000 40 -18.9285 2.00000 41 -18.9192 2.00000 42 -18.9191 2.00000 43 -18.9032 2.00000 44 -18.8810 2.00000 45 -18.8465 2.00000 46 -18.8336 2.00000 47 -18.8238 2.00000 48 -18.8156 2.00000 49 -18.7715 2.00000 50 -18.7701 2.00000 51 -18.7695 2.00000 52 -18.7409 2.00000 53 -18.7099 2.00000 54 -18.7042 2.00000 55 -18.6805 2.00000 56 -18.6792 2.00000 57 -18.6649 2.00000 58 -18.6544 2.00000 59 -18.6385 2.00000 60 -18.6176 2.00000 61 -18.6105 2.00000 62 -18.6038 2.00000 63 -13.2580 2.00000 64 -13.2561 2.00000 65 -12.8083 2.00000 66 -12.8072 2.00000 67 -12.7205 2.00000 68 -12.7196 2.00000 69 -12.5736 2.00000 70 -12.5686 2.00000 71 -11.0280 2.00000 72 -11.0272 2.00000 73 -11.0110 2.00000 74 -11.0067 2.00000 75 -10.9695 2.00000 76 -10.9693 2.00000 77 -10.8825 2.00000 78 -10.8792 2.00000 79 -10.8535 2.00000 80 -10.8468 2.00000 81 -10.8461 2.00000 82 -10.8443 2.00000 83 -10.7903 2.00000 84 -10.7774 2.00000 85 -10.7623 2.00000 86 -10.7556 2.00000 87 -10.7270 2.00000 88 -10.7247 2.00000 89 -10.7150 2.00000 90 -10.7076 2.00000 91 -10.7035 2.00000 92 -10.6988 2.00000 93 -10.6801 2.00000 94 -10.6791 2.00000 95 -9.1552 2.00000 96 -8.9893 2.00000 97 -8.9541 2.00000 98 -8.8431 2.00000 99 -8.7721 2.00000 100 -8.5886 2.00000 101 -8.5503 2.00000 102 -8.4107 2.00000 103 -7.7775 2.00000 104 -7.6884 2.00000 105 -7.4355 2.00000 106 -7.4213 2.00000 107 -7.3488 2.00000 108 -7.3312 2.00000 109 -7.3306 2.00000 110 -7.2918 2.00000 111 -7.2172 2.00000 112 -7.2148 2.00000 113 -7.1822 2.00000 114 -7.1494 2.00000 115 -7.1426 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0.00000 0.00000 0.00000 vdW -13.67597 -14.31810 -13.87307 -0.00000 0.00000 0.31679 ------------------------------------------------------------------------------------- Total 0.03048 0.11258 -0.02039 0.00000 0.00000 0.21825 in kB 0.03442 0.12717 -0.02303 0.00000 0.00000 0.24652 external pressure = 0.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1418.44 direct lattice vectors reciprocal lattice vectors 19.414038673 0.000000000 0.090276432 0.051489572 -0.063342864 0.004203227 9.707019336 7.893549037 0.045138216 0.000000000 0.126685727 0.000000000 -0.755305659 0.000000000 9.252501180 -0.000502383 0.000000000 0.108037873 length of vectors 19.414248567 12.511449886 9.283278770 0.081738373 0.126685727 0.108039041 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9337444950 eV energy without entropy= -690.9337444950 energy(sigma->0) = -690.93374450 d Force = 0.1622459E-03[-0.510E-05, 0.330E-03] d Energy = 0.2316570E-03-0.694E-04 d Force = 0.1252075E+00[ 0.125E+00, 0.125E+00] d Ewald = 0.4312430E+00-0.306E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.7552671E-03 (-0.1383269E-01) number of electron 560.0000027 magnetization augmentation part 35.0687537 magnetization free energy = -0.677581889229E+03 energy without entropy= -0.677581889229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.2389073E-03 (-0.3158088E-03) number of electron 560.0000027 magnetization augmentation part 35.0686472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0094 1.0094 free energy = -0.677582128136E+03 energy without entropy= -0.677582128136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.3227737E-04 (-0.6649939E-05) number of electron 560.0000027 magnetization augmentation part 35.0687294 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5705 1.0454 2.0956 free energy = -0.677582095859E+03 energy without entropy= -0.677582095859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 280( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8384 total energy-change (2. order) : 0.4888760E-05 (-0.5318861E-05) number of electron 560.0000027 magnetization augmentation part 35.0687294 magnetization free energy = -0.677582090970E+03 energy without entropy= -0.677582090970E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7413 2 -34.7413 3 -34.5768 4 -34.5768 5 -34.4426 6 -34.4426 7 -34.4426 8 -34.4426 9 -38.0997 10 -38.5475 11 -38.3486 12 -38.3486 13 -38.4727 14 -38.4727 15 -38.4727 16 -38.4727 17 -94.6399 18 -94.6399 19 -94.6399 20 -94.6399 21 -94.4965 22 -94.4965 23 -94.4965 24 -94.4965 25 -93.5550 26 -93.5550 27 -93.1769 28 -93.1769 29 -92.8886 30 -92.8886 31 -92.8886 32 -92.8886 33 -74.2362 34 -74.2362 35 -74.2362 36 -74.2362 37 -74.3182 38 -74.3183 39 -74.3182 40 -74.3183 41 -74.1621 42 -74.1621 43 -74.1621 44 -74.1621 45 -74.2013 46 -74.2013 47 -74.2013 48 -74.2013 49 -74.1891 50 -74.1891 51 -74.1891 52 -74.1891 53 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13.21243 1.75877 1.45655 -0.002236 -0.000001 -0.007212 20.05811 3.85415 8.66357 -0.003171 0.009893 -0.005420 18.01727 3.85415 0.77374 0.003171 0.009893 0.005420 8.30984 4.03896 0.72755 0.003171 -0.009893 0.005420 10.35068 4.03896 8.61738 -0.003171 -0.009893 -0.005420 20.50808 4.11639 4.04184 -0.004930 -0.002216 0.007369 17.56730 4.11639 5.39547 0.004930 -0.002216 -0.007369 7.85987 3.77672 5.34928 0.004930 0.002216 -0.007369 10.80065 3.77672 3.99565 -0.004930 0.002216 0.007369 20.35461 5.13086 6.23141 -0.001384 -0.000545 -0.005356 17.72077 5.13086 3.20591 0.001384 -0.000545 0.005356 8.01334 2.76225 3.15972 0.001384 0.000545 0.005356 10.64718 2.76225 6.18521 -0.001384 0.000545 -0.005356 20.49236 6.53356 4.23801 0.006956 -0.005122 -0.000536 17.58302 6.53356 5.19930 -0.006956 -0.005122 0.000536 7.87559 1.35955 5.15311 -0.006956 0.005122 0.000536 10.78494 1.35955 4.19182 0.006956 0.005122 -0.000536 20.05003 1.43187 8.86332 -0.002960 -0.024343 -0.007157 18.02535 1.43187 0.57400 0.002960 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0.005358 0.000041 0.003064 15.20455 2.74721 3.34659 -0.005358 0.000041 -0.003064 24.91198 5.14590 3.39278 -0.005358 -0.000041 -0.003064 13.16340 5.14590 6.04454 0.005358 -0.000041 0.003064 20.01775 5.64944 1.41665 -0.004520 -0.000816 -0.006071 18.05763 5.64944 8.02066 0.004520 -0.000816 0.006071 8.35020 2.24367 7.97447 0.004520 0.000816 0.006071 10.31033 2.24367 1.37046 -0.004520 0.000816 -0.006071 19.58340 2.36085 6.05776 -0.007882 0.002337 0.006257 18.49199 2.36085 3.37956 0.007882 0.002337 -0.006257 8.78456 5.53226 3.33337 0.007882 -0.002337 -0.006257 9.87597 5.53226 6.01156 -0.007882 -0.002337 0.006257 3.57375 2.96465 3.12057 -0.003053 0.005643 0.012755 15.08677 2.96465 6.22436 0.003053 0.005643 -0.012755 24.79420 4.92846 6.27055 0.003053 -0.005643 -0.012755 13.28118 4.92846 3.16676 -0.003053 -0.005643 0.012755 12.05366 0.00000 7.98812 0.003395 0.000000 0.004369 6.60686 0.00000 1.35681 -0.003395 0.000000 -0.004369 1.60020 0.00000 2.23219 -0.018198 0.000000 -0.005388 17.06032 0.00000 7.11273 0.018198 0.000000 0.005388 0.14673 0.00000 2.81598 0.004934 0.000000 -0.007235 18.51379 0.00000 6.52895 -0.004934 0.000000 0.007235 10.65055 0.00000 7.12646 0.030301 0.000000 0.010084 8.00998 0.00000 2.21847 -0.030301 0.000000 -0.010084 9.09178 0.00000 7.31751 0.012793 0.000000 0.001981 9.56875 0.00000 2.02742 -0.012793 0.000000 -0.001981 4.08919 2.40665 6.70363 0.004958 -0.001088 0.005358 14.57134 2.40665 2.64130 -0.004958 -0.001088 -0.005358 24.27876 5.48646 2.68750 -0.004958 0.001088 -0.005358 13.79662 5.48646 6.74982 0.004958 0.001088 0.005358 2.94261 1.95132 5.71227 0.011571 0.008312 0.013016 15.71791 1.95132 3.63266 -0.011571 0.008312 -0.013016 25.42534 5.94179 3.67885 -0.011571 -0.008312 -0.013016 12.65004 5.94179 5.75846 0.011571 -0.008312 0.013016 20.35208 5.27435 0.56563 0.001396 -0.000240 0.009232 17.72331 5.27435 8.87169 -0.001396 -0.000240 -0.009232 8.01588 2.61876 8.82550 -0.001396 0.000240 -0.009232 10.64465 2.61876 0.51943 0.001396 0.000240 0.009232 20.85289 5.98216 1.83029 -0.003074 -0.003157 -0.003009 17.22249 5.98216 7.60702 0.003074 -0.003157 0.003009 7.51506 1.91095 7.56083 0.003074 0.003157 0.003009 11.14547 1.91095 1.78410 -0.003074 0.003157 -0.003009 20.03551 2.63099 5.22684 0.000198 0.002137 -0.001972 18.03987 2.63099 4.21048 -0.000198 0.002137 0.001972 8.33244 5.26212 4.16428 -0.000198 -0.002137 0.001972 10.32808 5.26212 5.18065 0.000198 -0.002137 -0.001972 20.13867 1.66811 6.47016 -0.002378 -0.007134 -0.000709 17.93671 1.66811 2.96716 0.002378 -0.007134 0.000709 8.22928 6.22500 2.92096 0.002378 0.007134 0.000709 10.43125 6.22500 6.42397 -0.002378 0.007134 -0.000709 3.64569 1.98075 3.04903 0.001074 -0.020346 -0.001097 15.01483 1.98075 6.29590 -0.001074 -0.020346 0.001097 24.72226 5.91236 6.34209 -0.001074 0.020346 0.001097 13.35312 5.91236 3.09523 0.001074 0.020346 -0.001097 22.13853 3.17258 2.75261 -0.009729 0.002404 0.001615 15.93685 3.17258 6.68471 0.009729 0.002404 -0.001615 6.22942 4.72053 6.63852 0.009729 -0.002404 -0.001615 12.43110 4.72053 2.70641 -0.009729 -0.002404 0.001615 12.98656 0.00000 7.64848 0.007084 0.000000 0.024988 5.67396 0.00000 1.69645 -0.007084 0.000000 -0.024988 12.08562 0.00000 8.97005 -0.010521 0.000000 -0.009583 6.57490 0.00000 0.37488 0.010521 0.000000 0.009583 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9343918014 eV energy without entropy= -690.9343918014 energy(sigma->0) = -690.93439180 d Force = 0.5862788E-03[ 0.417E-03, 0.755E-03] d Energy = 0.6473064E-03-0.610E-04 d Force = 0.6544764E+00[ 0.654E+00, 0.655E+00] d Ewald = 0.8828958E+00-0.228E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000647 1 .order -0.000612 -0.000797 -0.000427 (g-gl).g = 0.266E-02 g.g = 0.253E-02 gl.gl = 0.240E-02 g(Force) = 0.249E-02 g(Stress)= 0.406E-04 ortho = 0.722E-04 gamma = 1.10719 trial = 0.30584 opt step = 0.65875 (harmonic = 0.65875) maximal distance =0.00355320 next E = -690.934603 (d E = -0.00086) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) :-0.4198023E-03 (-0.1847637E-01) number of electron 560.0000026 magnetization augmentation part 35.0686120 magnetization free energy = -0.677582515661E+03 energy without entropy= -0.677582515661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.3213174E-03 (-0.4229107E-03) number of electron 560.0000026 magnetization augmentation part 35.0684957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0185 1.0185 free energy = -0.677582836979E+03 energy without entropy= -0.677582836979E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.4344447E-04 (-0.8872223E-05) number of electron 560.0000026 magnetization augmentation part 35.0685904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5725 1.0442 2.1009 free energy = -0.677582793534E+03 energy without entropy= -0.677582793534E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 281( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8416 total energy-change (2. order) : 0.6680188E-05 (-0.7034800E-05) number of electron 560.0000026 magnetization augmentation part 35.0685904 magnetization free energy = -0.677582786854E+03 energy without entropy= -0.677582786854E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7427 2 -34.7427 3 -34.5772 4 -34.5772 5 -34.4431 6 -34.4431 7 -34.4431 8 -34.4431 9 -38.0972 10 -38.5492 11 -38.3477 12 -38.3477 13 -38.4722 14 -38.4722 15 -38.4722 16 -38.4722 17 -94.6380 18 -94.6380 19 -94.6380 20 -94.6380 21 -94.4974 22 -94.4974 23 -94.4974 24 -94.4974 25 -93.5554 26 -93.5554 27 -93.1805 28 -93.1805 29 -92.8885 30 -92.8885 31 -92.8885 32 -92.8885 33 -74.2350 34 -74.2350 35 -74.2350 36 -74.2350 37 -74.3152 38 -74.3152 39 -74.3152 40 -74.3152 41 -74.1639 42 -74.1639 43 -74.1639 44 -74.1639 45 -74.1976 46 -74.1976 47 -74.1976 48 -74.1976 49 -74.1911 50 -74.1911 51 -74.1911 52 -74.1911 53 -74.1649 54 -74.1649 55 -74.1649 56 -74.1649 57 -74.2977 58 -74.2976 59 -74.2977 60 -74.2976 61 -73.8679 62 -73.8679 63 -73.8679 64 -73.8679 65 -74.7004 66 -74.7004 67 -74.0307 68 -74.0307 69 -74.6393 70 -74.6393 71 -74.6393 72 -74.6393 73 -74.4981 74 -74.4981 75 -74.4981 76 -74.4981 77 -74.7839 78 -74.7839 79 -74.7839 80 -74.7839 81 -74.6320 82 -74.6320 83 -74.6320 84 -74.6320 85 -74.6485 86 -74.6485 87 -38.2082 88 -38.2082 89 -38.5940 90 -38.5940 91 -37.3452 92 -37.3452 93 -38.0645 94 -38.0645 95 -37.7443 96 -37.7444 97 -37.7443 98 -37.7444 99 -38.1934 100 -38.1934 101 -38.1934 102 -38.1934 103 -38.0329 104 -38.0330 105 -38.0329 106 -38.0330 107 -37.9011 108 -37.9009 109 -37.9011 110 -37.9009 111 -38.2878 112 -38.2878 113 -38.2878 114 -38.2878 115 -38.3836 116 -38.3836 117 -38.3836 118 -38.3836 119 -38.1547 120 -38.1548 121 -38.1547 122 -38.1548 123 -37.8936 124 -37.8936 125 -37.8936 126 -37.8936 127 -38.1809 128 -38.1809 129 -38.2591 130 -38.2591 E-fermi : 0.1372 XC(G=0): -8.9111 alpha+bet : -8.3058 Fermi energy: 0.1372374464 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4852 2.00000 2 -27.4852 2.00000 3 -27.3331 2.00000 4 -27.3330 2.00000 5 -27.1931 2.00000 6 -27.1929 2.00000 7 -27.1863 2.00000 8 -27.1861 2.00000 9 -23.1927 2.00000 10 -23.1805 2.00000 11 -23.1240 2.00000 12 -23.1200 2.00000 13 -22.9977 2.00000 14 -22.9922 2.00000 15 -22.9265 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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 -14.752 0.268 0.000 -0.001 -0.002 0.000 -0.001 -0.002 0.268 -2.238 0.000 -0.002 -0.003 0.000 -0.002 -0.003 0.000 0.000 -16.591 -0.000 -0.000 -16.350 -0.000 -0.000 -0.001 -0.002 -0.000 -16.595 0.003 -0.000 -16.354 0.002 -0.002 -0.003 -0.000 0.003 -16.595 -0.000 0.002 -16.354 0.000 0.000 -16.350 -0.000 -0.000 -16.105 -0.000 -0.000 -0.001 -0.002 -0.000 -16.354 0.002 -0.000 -16.109 0.002 -0.002 -0.003 -0.000 0.002 -16.354 -0.000 0.002 -16.109 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 -0.000 -0.000 -0.001 -0.000 0.000 -0.001 -0.000 0.000 -0.001 -0.000 -0.000 -0.002 0.002 -0.000 -0.002 0.002 0.002 0.001 0.000 -0.003 -0.001 0.000 -0.002 -0.001 -0.002 -0.000 0.000 -0.000 -0.003 0.000 -0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.005 0.000 -0.022 -0.046 0.000 0.022 0.047 0.000 0.000 0.001 -0.001 0.001 -0.005 0.260 0.000 0.097 0.062 0.000 -0.083 -0.036 0.000 0.000 0.002 0.001 -0.005 0.000 0.000 3.823 0.000 0.000 -1.779 0.000 0.000 0.051 0.008 0.000 0.000 0.000 -0.022 0.097 0.000 3.541 0.085 0.000 -1.554 -0.061 0.000 0.000 0.040 -0.014 -0.004 -0.046 0.062 0.000 0.085 3.362 0.000 -0.061 -1.375 0.000 0.000 -0.031 -0.008 -0.004 0.000 0.000 -1.779 0.000 0.000 1.748 0.000 0.000 -0.040 -0.007 0.000 0.000 0.000 0.022 -0.083 0.000 -1.554 -0.061 0.000 1.577 0.037 0.000 0.000 -0.033 0.016 0.004 0.047 -0.036 0.000 -0.061 -1.375 0.000 0.037 1.398 0.000 0.000 0.024 0.008 0.007 0.000 0.000 0.051 0.000 0.000 -0.040 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.008 0.000 0.000 -0.007 0.000 0.000 -0.001 0.010 0.000 0.000 0.000 0.001 0.002 0.000 0.040 -0.031 0.000 -0.033 0.024 0.000 0.000 0.008 0.002 -0.001 -0.001 0.001 0.000 -0.014 -0.008 0.000 0.016 0.008 0.000 0.000 0.002 0.003 0.000 0.001 -0.005 0.000 -0.004 -0.004 0.000 0.004 0.007 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3142921 Edisp (eV): -13.35193 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1217.34550 1217.34550 1217.34550 Ewald -5708.70801 -8486.11060 -7646.70210 0.00000 0.00000 429.49170 Hartree 5581.23967 3663.71636 4211.70613 -0.00000 0.00004 241.74324 E(xc) -2512.69573 -2516.34358 -2515.32911 0.00023 0.00002 1.60706 Local -8226.45310 -3716.07480 -4963.22338 0.00191 0.00001 -615.47054 n-local -694.38495 -701.23812 -696.66470 0.01316 -0.00710 -1.27905 augment 156.63469 167.81862 157.56389 -0.00120 0.00015 -3.30553 Kinetic 10200.77792 10385.30957 10248.89205 0.04919 -0.00365 -53.17831 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.67834 -14.31080 -13.87474 -0.00000 0.00000 0.31140 ------------------------------------------------------------------------------------- Total 0.07766 0.11215 -0.28646 0.00000 0.00000 -0.08004 in kB 0.08771 0.12667 -0.32357 0.00000 0.00000 -0.09041 external pressure = -0.04 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1418.44 direct lattice vectors reciprocal lattice vectors 19.415799895 0.000000000 0.094823437 0.051483977 -0.063350461 0.004191057 9.707899948 7.892602346 0.047411719 0.000000000 0.126700923 0.000000000 -0.753207525 0.000000000 9.252586566 -0.000527624 0.000000000 0.108034935 length of vectors 19.416031445 12.511544311 9.283193402 0.081740111 0.126700923 0.108036224 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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4.21370 -0.000237 0.001183 -0.000862 8.33396 5.26127 4.16629 -0.000237 -0.001183 -0.000862 10.32863 5.26127 5.18112 0.000237 -0.001183 0.000862 20.14035 1.66699 6.47088 -0.003688 -0.003637 -0.002379 17.93805 1.66699 2.97135 0.003688 -0.003637 0.002379 8.23015 6.22561 2.92394 0.003688 0.003637 0.002379 10.43245 6.22561 6.42347 -0.003688 0.003637 -0.002379 3.64661 1.98053 3.04924 0.001321 -0.021347 -0.000464 15.01599 1.98053 6.29817 -0.001321 -0.021347 0.000464 24.72389 5.91207 6.34558 -0.001321 0.021347 0.000464 13.35451 5.91207 3.09665 0.001321 0.021347 -0.000464 22.13996 3.17192 2.75569 -0.013040 0.004862 0.000835 15.93843 3.17192 6.68655 0.013040 0.004862 -0.000835 6.23053 4.72069 6.63913 0.013040 -0.004862 -0.000835 12.43206 4.72069 2.70828 -0.013040 -0.004862 0.000835 12.98863 0.00000 7.65208 0.011285 0.000000 0.026951 5.67397 0.00000 1.69533 -0.011285 0.000000 -0.026951 12.08599 0.00000 8.97327 -0.005597 0.000000 -0.019279 6.57660 0.00000 0.37414 0.005597 0.000000 0.019279 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9347201881 eV energy without entropy= -690.9347201881 energy(sigma->0) = -690.93472019 d Force = 0.2695732E-03[ 0.575E-04, 0.482E-03] d Energy = 0.3283867E-03-0.588E-04 d Force = 0.7543057E+00[ 0.754E+00, 0.755E+00] d Ewald = 0.1017695E+01-0.263E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.3321919E-03 (-0.1055388E-01) number of electron 560.0000024 magnetization augmentation part 35.0673227 magnetization free energy = -0.677583125726E+03 energy without entropy= -0.677583125726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.2005299E-03 (-0.2656682E-03) number of electron 560.0000024 magnetization augmentation part 35.0679577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0481 1.0481 free energy = -0.677583326256E+03 energy without entropy= -0.677583326256E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.2444972E-04 (-0.6845589E-05) number of electron 560.0000024 magnetization augmentation part 35.0678662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5189 1.0751 1.9627 free energy = -0.677583301806E+03 energy without entropy= -0.677583301806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 282( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8544 total energy-change (2. order) : 0.2711495E-05 (-0.3902667E-05) number of electron 560.0000024 magnetization augmentation part 35.0678662 magnetization free energy = -0.677583299095E+03 energy without entropy= -0.677583299095E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7441 2 -34.7441 3 -34.5757 4 -34.5757 5 -34.4432 6 -34.4432 7 -34.4432 8 -34.4432 9 -38.0968 10 -38.5447 11 -38.3488 12 -38.3488 13 -38.4718 14 -38.4718 15 -38.4718 16 -38.4718 17 -94.6372 18 -94.6372 19 -94.6372 20 -94.6372 21 -94.4984 22 -94.4984 23 -94.4984 24 -94.4984 25 -93.5575 26 -93.5575 27 -93.1801 28 -93.1801 29 -92.8876 30 -92.8876 31 -92.8876 32 -92.8876 33 -74.2379 34 -74.2379 35 -74.2379 36 -74.2379 37 -74.3150 38 -74.3151 39 -74.3150 40 -74.3151 41 -74.1594 42 -74.1594 43 -74.1594 44 -74.1594 45 -74.1978 46 -74.1978 47 -74.1978 48 -74.1978 49 -74.1870 50 -74.1870 51 -74.1870 52 -74.1870 53 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0.807E+01 -.165E-03 -.418E-07 -.462E-04 ----------------------------------------------------------------------------------------------- 0.578E-10 -.130E-09 0.240E-09 -.265E-12 0.185E-12 -.284E-13 0.195E-13 -.169E-13 0.178E-13 -.164E-11 -.995E-13 0.924E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27806 0.00000 4.03740 -0.003215 -0.000000 -0.001921 5.38609 0.00000 5.31118 0.003215 -0.000000 0.001921 2.99573 0.00000 8.58618 0.002537 -0.000000 -0.009862 15.66842 0.00000 0.76239 -0.002537 -0.000000 0.009862 22.56417 4.95928 7.93252 0.002534 0.003755 -0.002144 15.51665 4.95928 1.51238 -0.002534 0.003755 0.002144 5.80832 2.93309 1.46422 -0.002534 -0.003755 0.002144 12.85583 2.93309 7.88436 0.002534 -0.003755 -0.002144 9.33207 0.00000 4.67429 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.47791 3.94618 4.65021 0.000000 -0.000000 0.000000 14.18624 3.94618 4.69837 0.000000 -0.000000 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0.001740 0.004126 0.003822 13.21316 1.75739 1.45933 -0.001740 0.004126 -0.003822 20.06218 3.85403 8.66723 -0.001940 0.001585 0.005832 18.01865 3.85403 0.77767 0.001940 0.001585 -0.005832 8.31031 4.03834 0.72951 0.001940 -0.001585 -0.005832 10.35384 4.03834 8.61907 -0.001940 -0.001585 0.005832 20.51144 4.11643 4.04558 -0.015677 -0.021209 -0.004517 17.56938 4.11643 5.39932 0.015677 -0.021209 0.004517 7.86105 3.77594 5.35116 0.015677 0.021209 0.004517 10.80310 3.77594 3.99742 -0.015677 0.021209 -0.004517 20.35724 5.13053 6.23517 0.000328 -0.000514 -0.006290 17.72359 5.13053 3.20972 -0.000328 -0.000514 0.006290 8.01525 2.76183 3.16156 -0.000328 0.000514 0.006290 10.64890 2.76183 6.18701 0.000328 0.000514 -0.006290 20.49494 6.53265 4.24151 0.005817 0.007312 -0.003648 17.58588 6.53265 5.20339 -0.005817 0.007312 0.003648 7.87754 1.35972 5.15522 -0.005817 -0.007312 0.003648 10.78660 1.35972 4.19335 0.005817 -0.007312 -0.003648 20.05388 1.43109 8.86753 0.009924 0.007907 0.006683 18.02694 1.43109 0.57737 -0.009924 0.007907 -0.006683 8.31860 6.46128 0.52921 -0.009924 -0.007907 -0.006683 10.34554 6.46128 8.81937 0.009924 -0.007907 0.006683 20.80054 2.84971 1.61206 0.002014 0.002611 -0.014051 17.28029 2.84971 7.83283 -0.002014 0.002611 0.014051 7.57195 5.04266 7.78467 -0.002014 -0.002611 0.014051 11.09220 5.04266 1.56390 0.002014 -0.002611 -0.014051 22.41417 5.33030 4.98930 0.009300 0.011157 -0.002075 15.66666 5.33030 4.45560 -0.009300 0.011157 0.002075 5.95832 2.56207 4.40744 -0.009300 -0.011157 0.002075 12.70583 2.56207 4.94114 0.009300 -0.011157 -0.002075 3.36727 2.67721 0.11176 0.001529 0.000250 -0.000464 15.29688 2.67721 9.23682 -0.001529 0.000250 0.000464 25.00522 5.21516 9.28498 -0.001529 -0.000250 0.000464 13.07561 5.21516 0.15992 0.001529 -0.000250 -0.000464 0.64979 0.00000 1.98472 -0.011728 -0.000000 -0.016662 18.01436 0.00000 7.36386 0.011728 -0.000000 0.016662 9.79146 0.00000 6.64201 0.024605 -0.000000 0.003348 8.87269 0.00000 2.70657 -0.024605 -0.000000 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2.61818 0.52187 0.006085 0.000773 -0.000505 20.85299 5.98372 1.83443 -0.001954 -0.004293 -0.002769 17.22784 5.98372 7.61046 0.001954 -0.004293 0.002769 7.51950 1.90865 7.56230 0.001954 0.004293 0.002769 11.14465 1.90865 1.78627 -0.001954 0.004293 -0.002769 20.03741 2.63164 5.22931 -0.002420 -0.000072 0.006645 18.04341 2.63164 4.21559 0.002420 -0.000072 -0.006645 8.33507 5.26073 4.16743 0.002420 0.000072 -0.006645 10.32908 5.26073 5.18114 -0.002420 0.000072 0.006645 20.14160 1.66615 6.47086 -0.005755 -0.000671 -0.003246 17.93922 1.66615 2.97404 0.005755 -0.000671 0.003246 8.23088 6.22622 2.92588 0.005755 0.000671 0.003246 10.43327 6.22622 6.42270 -0.005755 0.000671 -0.003246 3.64728 1.98002 3.04922 -0.000151 -0.002921 0.001270 15.01687 1.98002 6.29936 0.000151 -0.002921 -0.001270 24.72521 5.91234 6.34752 0.000151 0.002921 -0.001270 13.35562 5.91234 3.09738 -0.000151 0.002921 0.001270 22.14095 3.17159 2.75752 -0.003951 0.003413 0.006288 15.93988 3.17159 6.68738 0.003951 0.003413 -0.006288 6.23154 4.72078 6.63922 0.003951 -0.003413 -0.006288 12.43261 4.72078 2.70936 -0.003951 -0.003413 0.006288 12.99034 0.00000 7.65466 0.006034 -0.000000 0.028326 5.67381 0.00000 1.69392 -0.006034 -0.000000 -0.028326 12.08618 0.00000 8.97470 -0.003735 -0.000000 -0.000840 6.57797 0.00000 0.37388 0.003735 -0.000000 0.000840 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9352131606 eV energy without entropy= -690.9352131606 energy(sigma->0) = -690.93521316 d Force = 0.4726577E-03[ 0.261E-03, 0.684E-03] d Energy = 0.4929725E-03-0.203E-04 d Force = 0.1263604E+01[ 0.126E+01, 0.126E+01] d Ewald = 0.1550452E+01-0.287E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000493 1 .order -0.000465 -0.000681 -0.000250 (g-gl).g = 0.167E-02 g.g = 0.175E-02 gl.gl = 0.253E-02 g(Force) = 0.171E-02 g(Stress)= 0.421E-04 ortho = 0.837E-04 gamma = 0.66130 trial = 0.37642 opt step = 0.59494 (harmonic = 0.59494) maximal distance =0.00284419 next E = -690.935258 (d E = -0.00054) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7360 total energy-change (2. order) :-0.4091830E-04 (-0.3555846E-02) number of electron 560.0000023 magnetization augmentation part 35.0670549 magnetization free energy = -0.677583342725E+03 energy without entropy= -0.677583342725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.6767079E-04 (-0.9019938E-04) number of electron 560.0000023 magnetization augmentation part 35.0674422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0561 1.0561 free energy = -0.677583410395E+03 energy without entropy= -0.677583410395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 283( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7200 total energy-change (2. order) : 0.8406503E-05 (-0.2187467E-05) number of electron 560.0000023 magnetization augmentation part 35.0674422 magnetization free energy = -0.677583401989E+03 energy without entropy= -0.677583401989E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7448 2 -34.7448 3 -34.5749 4 -34.5749 5 -34.4431 6 -34.4431 7 -34.4431 8 -34.4431 9 -38.0968 10 -38.5422 11 -38.3495 12 -38.3495 13 -38.4715 14 -38.4715 15 -38.4715 16 -38.4715 17 -94.6369 18 -94.6369 19 -94.6369 20 -94.6369 21 -94.4981 22 -94.4981 23 -94.4981 24 -94.4981 25 -93.5583 26 -93.5583 27 -93.1801 28 -93.1801 29 -92.8874 30 -92.8874 31 -92.8874 32 -92.8874 33 -74.2398 34 -74.2398 35 -74.2398 36 -74.2398 37 -74.3162 38 -74.3162 39 -74.3162 40 -74.3162 41 -74.1555 42 -74.1555 43 -74.1555 44 -74.1555 45 -74.1984 46 -74.1983 47 -74.1984 48 -74.1983 49 -74.1842 50 -74.1842 51 -74.1842 52 -74.1842 53 -74.1689 54 -74.1689 55 -74.1689 56 -74.1689 57 -74.2992 58 -74.2992 59 -74.2992 60 -74.2992 61 -73.8674 62 -73.8674 63 -73.8674 64 -73.8674 65 -74.6985 66 -74.6985 67 -74.0278 68 -74.0278 69 -74.6421 70 -74.6421 71 -74.6421 72 -74.6421 73 -74.5011 74 -74.5011 75 -74.5011 76 -74.5011 77 -74.7804 78 -74.7804 79 -74.7804 80 -74.7804 81 -74.6318 82 -74.6318 83 -74.6318 84 -74.6318 85 -74.6495 86 -74.6495 87 -38.2052 88 -38.2052 89 -38.5945 90 -38.5945 91 -37.3317 92 -37.3317 93 -38.0644 94 -38.0644 95 -37.7481 96 -37.7482 97 -37.7481 98 -37.7482 99 -38.2069 100 -38.2069 101 -38.2069 102 -38.2069 103 -38.0353 104 -38.0354 105 -38.0353 106 -38.0354 107 -37.9034 108 -37.9032 109 -37.9034 110 -37.9032 111 -38.2832 112 -38.2831 113 -38.2832 114 -38.2831 115 -38.3781 116 -38.3781 117 -38.3781 118 -38.3781 119 -38.1464 120 -38.1464 121 -38.1464 122 -38.1464 123 -37.8886 124 -37.8885 125 -37.8886 126 -37.8885 127 -38.1801 128 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3.17140 6.68787 -0.001021 0.002640 -0.009141 6.23213 4.72083 6.63927 -0.001021 -0.002640 -0.009141 12.43292 4.72083 2.70999 0.001021 -0.002640 0.009141 12.99134 0.00000 7.65615 0.003235 0.000000 0.028996 5.67371 0.00000 1.69310 -0.003235 -0.000000 -0.028996 12.08629 0.00000 8.97553 -0.002586 0.000000 0.009231 6.57876 0.00000 0.37373 0.002586 0.000000 -0.009231 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9353040580 eV energy without entropy= -690.9353040580 energy(sigma->0) = -690.93530406 d Force = 0.8917923E-04[ 0.269E-04, 0.151E-03] d Energy = 0.9089741E-04-0.172E-05 d Force = 0.7325000E+00[ 0.732E+00, 0.733E+00] d Ewald = 0.8989675E+00-0.166E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7104 total energy-change (2. order) : 0.1638313E-03 (-0.9666156E-02) number of electron 560.0000021 magnetization augmentation part 35.0657390 magnetization free energy = -0.677583246564E+03 energy without entropy= -0.677583246564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.1444808E-03 (-0.2045588E-03) number of electron 560.0000021 magnetization augmentation part 35.0676697 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9750 0.9750 free energy = -0.677583391045E+03 energy without entropy= -0.677583391045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.1688489E-04 (-0.4889319E-05) number of electron 560.0000021 magnetization augmentation part 35.0678964 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4270 1.0737 1.7803 free energy = -0.677583374160E+03 energy without entropy= -0.677583374160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 284( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8000 total energy-change (2. order) : 0.1711109E-05 (-0.3212008E-05) number of electron 560.0000021 magnetization augmentation part 35.0678964 magnetization free energy = -0.677583372449E+03 energy without entropy= -0.677583372449E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7449 2 -34.7449 3 -34.5738 4 -34.5738 5 -34.4428 6 -34.4428 7 -34.4428 8 -34.4428 9 -38.0966 10 -38.5413 11 -38.3496 12 -38.3496 13 -38.4707 14 -38.4707 15 -38.4707 16 -38.4707 17 -94.6367 18 -94.6367 19 -94.6367 20 -94.6367 21 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2.00000 277 -0.3251 2.00000 278 -0.3010 2.00000 279 -0.1230 2.00000 280 -0.1025 2.00000 281 5.1092 0.00000 282 6.2902 0.00000 283 6.4400 0.00000 284 6.8500 0.00000 285 6.8660 0.00000 286 7.0637 0.00000 287 7.0798 0.00000 288 7.1895 0.00000 289 7.3354 0.00000 290 7.4189 0.00000 291 7.4782 0.00000 292 7.5452 0.00000 293 7.5522 0.00000 294 7.6193 0.00000 295 7.6839 0.00000 296 7.7014 0.00000 297 7.7245 0.00000 298 7.8288 0.00000 299 7.9420 0.00000 300 8.0313 0.00000 301 8.0447 0.00000 302 8.0696 0.00000 303 8.1021 0.00000 304 8.1862 0.00000 305 8.1976 0.00000 306 8.2741 0.00000 307 8.2890 0.00000 308 8.3275 0.00000 309 8.3637 0.00000 310 8.3686 0.00000 311 8.4132 0.00000 312 8.4347 0.00000 313 8.4929 0.00000 314 8.5167 0.00000 315 8.5233 0.00000 316 8.5363 0.00000 317 8.5487 0.00000 318 8.5899 0.00000 319 8.6005 0.00000 320 8.6024 0.00000 321 8.6430 0.00000 322 8.6673 0.00000 323 8.7978 0.00000 324 8.8063 0.00000 325 8.8572 0.00000 326 8.8863 0.00000 327 8.9176 0.00000 328 8.9433 0.00000 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FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1217.43834 1217.43834 1217.43834 Ewald -5714.04510 -8482.37599 -7648.79203 -0.00000 0.00000 427.64431 Hartree 5576.73420 3665.44032 4211.18648 -0.00001 0.00004 239.97617 E(xc) -2512.68166 -2516.31792 -2515.31766 0.00023 0.00002 1.60414 Local -8216.70964 -3721.18551 -4961.09521 0.00192 0.00001 -611.93254 n-local -694.34858 -701.14733 -696.69836 0.01312 -0.00706 -1.25527 augment 156.61995 167.78359 157.58710 -0.00113 0.00020 -3.29946 Kinetic 10200.50945 10384.75087 10249.36836 0.04919 -0.00365 -53.18408 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.67955 -14.30571 -13.87424 -0.00000 0.00000 0.30915 ------------------------------------------------------------------------------------- Total -0.16259 0.08066 -0.19722 0.00000 0.00000 -0.13759 in kB -0.18367 0.09111 -0.22278 0.00000 0.00000 -0.15543 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3.64817 1.97941 3.04908 -0.002353 0.007270 0.001872 15.01795 1.97941 6.30068 0.002353 0.007270 -0.001872 24.72683 5.91266 6.34983 0.002353 -0.007270 -0.001872 13.35704 5.91266 3.09823 -0.002353 -0.007270 0.001872 22.14213 3.17117 2.75997 0.003982 0.000831 0.010791 15.94173 3.17117 6.68808 -0.003982 0.000831 -0.010791 6.23286 4.72089 6.63893 -0.003982 -0.000831 -0.010791 12.43326 4.72089 2.71082 0.003982 -0.000831 0.010791 12.99265 0.00000 7.65833 0.003878 0.000000 0.025687 5.67347 0.00000 1.69143 -0.003878 0.000000 -0.025687 12.08624 0.00000 8.97643 -0.003350 0.000000 0.008154 6.57988 0.00000 0.37332 0.003350 0.000000 -0.008154 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9357709583 eV energy without entropy= -690.9357709583 energy(sigma->0) = -690.93577096 d Force = 0.4637028E-03[ 0.388E-03, 0.539E-03] d Energy = 0.4669003E-03-0.320E-05 d Force = 0.7102216E+00[ 0.710E+00, 0.710E+00] d Ewald = 0.1243274E+01-0.533E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000467 1 .order -0.000464 -0.000549 -0.000378 (g-gl).g = 0.202E-02 g.g = 0.188E-02 gl.gl = 0.175E-02 g(Force) = 0.183E-02 g(Stress)= 0.543E-04 ortho = 0.107E-03 gamma = 1.15132 trial = 0.27418 opt step = 0.87797 (harmonic = 0.87797) maximal distance =0.00606044 next E = -690.936184 (d E = -0.00088) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.1189413E-02 (-0.4730523E-01) number of electron 560.0000016 magnetization augmentation part 35.0642911 magnetization free energy = -0.677582184747E+03 energy without entropy= -0.677582184747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.7447566E-03 (-0.1025114E-02) number of electron 560.0000016 magnetization augmentation part 35.0684551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9647 0.9647 free energy = -0.677582929504E+03 energy without entropy= -0.677582929504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9216 total energy-change (2. order) : 0.8610180E-04 (-0.2281117E-04) number of electron 560.0000016 magnetization augmentation part 35.0688544 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4294 1.0637 1.7951 free energy = -0.677582843402E+03 energy without entropy= -0.677582843402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.1227648E-04 (-0.1660922E-04) number of electron 560.0000016 magnetization augmentation part 35.0682233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3789 2.1918 0.9724 0.9724 free energy = -0.677582831126E+03 energy without entropy= -0.677582831126E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 285( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8480 total energy-change (2. order) :-0.3178000E-05 (-0.2625553E-05) number of electron 560.0000016 magnetization augmentation part 35.0682233 magnetization free energy = -0.677582834304E+03 energy without entropy= -0.677582834304E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.002 0.003 0.000 0.001 -0.006 0.000 -0.004 -0.004 0.000 0.004 0.007 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3143447 Edisp (eV): -13.35349 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1217.58244 1217.58244 1217.58244 Ewald -5719.00908 -8478.91403 -7650.02928 0.00000 0.00000 425.91437 Hartree 5573.27337 3666.87847 4210.91585 -0.00002 0.00004 238.76884 E(xc) -2512.69947 -2516.32417 -2515.33628 0.00023 0.00002 1.60033 Local -8208.42445 -3725.73083 -4960.05885 0.00194 0.00001 -609.04756 n-local -694.43153 -701.12853 -696.71299 0.01303 -0.00698 -1.29258 augment 156.61068 167.75443 157.62936 -0.00107 0.00024 -3.30118 Kinetic 10200.52966 10384.32073 10250.02272 0.04918 -0.00365 -53.13619 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.68061 -14.30132 -13.87398 -0.00000 0.00000 0.30767 ------------------------------------------------------------------------------------- Total -0.24899 0.13720 0.13898 0.00000 0.00000 -0.18631 in kB -0.28130 0.15500 0.15701 0.00000 0.00000 -0.21048 external pressure = 0.01 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1418.17 direct lattice vectors reciprocal lattice vectors 19.418972168 0.000000000 0.100734901 0.051474367 -0.063357783 0.004176329 9.709486084 7.891690228 0.050367450 0.000000000 0.126715567 0.000000000 -0.750501352 0.000000000 9.250128253 -0.000560561 0.000000000 0.108061129 length of vectors 19.419233445 12.512211297 9.280523960 0.081738980 0.126715567 0.108062582 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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5.27522 4.56457 -0.019582 0.002631 0.007929 7.44655 2.61647 4.51420 -0.019582 -0.002631 0.007929 11.22193 2.61647 4.83666 0.019582 -0.002631 -0.007929 16.76868 2.69312 9.22410 -0.025819 0.008382 0.001416 21.31876 2.69312 0.22750 0.025819 0.008382 -0.001416 11.60928 5.19857 0.17713 0.025819 -0.008382 -0.001416 7.05919 5.19857 9.17373 -0.025819 -0.008382 0.001416 3.83287 0.00000 2.49228 -0.003946 -0.000000 -0.004523 14.83561 0.00000 6.85858 0.003946 -0.000000 0.004523 2.11765 0.00000 5.59259 0.001378 -0.000000 -0.004893 16.55082 0.00000 3.75827 -0.001378 -0.000000 0.004893 22.92332 6.13580 1.51226 -0.006740 -0.006489 -0.002553 15.16412 6.13580 7.93934 0.006740 -0.006489 0.002553 5.45464 1.75589 7.88897 0.006740 0.006489 0.002553 13.21383 1.75589 1.46189 -0.006740 0.006489 -0.002553 20.06699 3.85412 8.67003 -0.000293 -0.012233 0.005906 18.02046 3.85412 0.78157 0.000293 -0.012233 -0.005906 8.31097 4.03757 0.73120 0.000293 0.012233 -0.005906 10.35750 4.03757 8.61966 -0.000293 0.012233 0.005906 20.51442 4.11510 4.04868 -0.011812 -0.007577 0.001348 17.57302 4.11510 5.40292 0.011812 -0.007577 -0.001348 7.86354 3.77660 5.35255 0.011812 0.007577 -0.001348 10.80493 3.77660 3.99831 -0.011812 0.007577 0.001348 20.36024 5.13025 6.23788 -0.006788 -0.004746 0.002893 17.72720 5.13025 3.21371 0.006788 -0.004746 -0.002893 8.01772 2.76144 3.16335 0.006788 0.004746 -0.002893 10.65075 2.76144 6.18752 -0.006788 0.004746 0.002893 20.49859 6.53206 4.24431 -0.006508 0.006827 -0.012098 17.58885 6.53206 5.20729 0.006508 0.006827 0.012098 7.87937 1.35963 5.15692 0.006508 -0.006827 0.012098 10.78911 1.35963 4.19394 -0.006508 -0.006827 -0.012098 20.05914 1.43025 8.87095 0.008101 0.012558 0.002283 18.02831 1.43025 0.58065 -0.008101 0.012558 -0.002283 8.31882 6.46144 0.53028 -0.008101 -0.012558 -0.002283 10.34965 6.46144 8.82058 0.008101 -0.012558 0.002283 20.80285 2.85031 1.61656 0.004431 -0.003621 -0.012935 17.28460 2.85031 7.83504 -0.004431 -0.003621 0.012935 7.57511 5.04138 7.78467 -0.004431 0.003621 0.012935 11.09336 5.04138 1.56619 0.004431 0.003621 -0.012935 22.41726 5.33055 4.99273 -0.002375 -0.004806 -0.004146 15.67018 5.33055 4.45886 0.002375 -0.004806 0.004146 5.96069 2.56114 4.40850 0.002375 0.004806 0.004146 12.70778 2.56114 4.94237 -0.002375 0.004806 -0.004146 3.36815 2.67756 0.11263 -0.023227 -0.004175 -0.002605 15.30033 2.67756 9.23823 0.023227 -0.004175 0.002605 25.00981 5.21413 9.28860 0.023227 0.004175 0.002605 13.07763 5.21413 0.16300 -0.023227 0.004175 -0.002605 0.64910 0.00000 1.98364 0.005275 -0.000000 0.011210 18.01937 0.00000 7.36723 -0.005275 -0.000000 -0.011210 9.79935 0.00000 6.64168 -0.014076 -0.000000 0.012839 8.86912 0.00000 2.70918 0.014076 -0.000000 -0.012839 3.46253 2.74661 6.00052 0.002747 0.044359 -0.010808 15.20594 2.74661 3.35034 -0.002747 0.044359 0.010808 24.91543 5.14508 3.40071 -0.002747 -0.044359 0.010808 13.17201 5.14508 6.05089 0.002747 -0.044359 -0.010808 20.01907 5.65119 1.42379 -0.001250 -0.004577 -0.004923 18.06837 5.65119 8.02781 0.001250 -0.004577 0.004923 8.35889 2.24050 7.97744 0.001250 0.004577 0.004923 10.30959 2.24050 1.37342 -0.001250 0.004577 -0.004923 19.59080 2.36175 6.06382 -0.001820 -0.006484 0.007341 18.49665 2.36175 3.38778 0.001820 -0.006484 -0.007341 8.78716 5.52994 3.33741 0.001820 0.006484 -0.007341 9.88131 5.52994 6.01345 -0.001820 0.006484 0.007341 3.57479 2.96283 3.12363 -0.017101 -0.017774 -0.003933 15.09368 2.96283 6.22723 0.017101 -0.017774 0.003933 24.80317 4.92886 6.27760 0.017101 0.017774 0.003933 13.28428 4.92886 3.17400 -0.017101 0.017774 -0.003933 12.06053 0.00000 7.99657 0.000243 -0.000000 -0.011557 6.60794 0.00000 1.35429 -0.000243 -0.000000 0.011557 1.59990 0.00000 2.23187 -0.020973 -0.000000 -0.011160 17.06857 0.00000 7.11900 0.020973 -0.000000 0.011160 0.14691 0.00000 2.81571 0.002497 -0.000000 -0.008444 18.52156 0.00000 6.53515 -0.002497 -0.000000 0.008444 10.66352 0.00000 7.12820 0.011813 -0.000000 -0.003828 8.00495 0.00000 2.22267 -0.011813 -0.000000 0.003828 9.10469 0.00000 7.31900 0.028354 -0.000000 -0.011906 9.56378 0.00000 2.03186 -0.028354 -0.000000 0.011906 4.09711 2.40494 6.70266 0.022777 -0.014396 0.034005 14.57136 2.40494 2.64820 -0.022777 -0.014396 -0.034005 24.28084 5.48675 2.69857 -0.022777 0.014396 -0.034005 13.80660 5.48675 6.75303 0.022777 0.014396 0.034005 2.94601 1.95402 5.71514 -0.008945 -0.024076 0.002579 15.72246 1.95402 3.63573 0.008945 -0.024076 -0.002579 25.43194 5.93767 3.68609 0.008945 0.024076 -0.002579 12.65550 5.93767 5.76550 -0.008945 0.024076 0.002579 20.35640 5.27412 0.57494 0.000320 0.002363 -0.000919 17.73105 5.27412 8.87665 -0.000320 0.002363 0.000919 8.02156 2.61757 8.82629 -0.000320 -0.002363 0.000919 10.64691 2.61757 0.52458 0.000320 -0.002363 -0.000919 20.85268 5.98572 1.83850 0.002923 -0.000813 0.004720 17.23476 5.98572 7.61310 -0.002923 -0.000813 -0.004720 7.52528 1.90597 7.56273 -0.002923 0.000813 -0.004720 11.14319 1.90597 1.78813 0.002923 0.000813 0.004720 20.03942 2.63263 5.23118 0.002428 0.003139 -0.001486 18.04802 2.63263 4.22042 -0.002428 0.003139 0.001486 8.33853 5.25906 4.17005 -0.002428 -0.003139 0.001486 10.32994 5.25906 5.18081 0.002428 -0.003139 -0.001486 20.14469 1.66349 6.46942 -0.005913 0.001144 -0.002239 17.94275 1.66349 2.98218 0.005913 0.001144 0.002239 8.23327 6.22820 2.93181 0.005913 -0.001144 0.002239 10.43520 6.22820 6.41905 -0.005913 -0.001144 -0.002239 3.64926 1.97870 3.04880 -0.005351 0.006473 0.001022 15.01921 1.97870 6.30207 0.005351 0.006473 -0.001022 24.72870 5.91299 6.35243 0.005351 -0.006473 -0.001022 13.35875 5.91299 3.09916 -0.005351 -0.006473 0.001022 22.14349 3.17067 2.76304 0.010028 -0.003193 0.013985 15.94395 3.17067 6.68856 -0.010028 -0.003193 -0.013985 6.23446 4.72102 6.63820 -0.010028 0.003193 -0.013985 12.43401 4.72102 2.71267 0.010028 0.003193 0.013985 12.99553 0.00000 7.66311 0.005771 -0.000000 0.018269 5.67294 0.00000 1.68776 -0.005771 -0.000000 -0.018269 12.08612 0.00000 8.97843 -0.004863 -0.000000 0.005164 6.58235 0.00000 0.37244 0.004863 -0.000000 -0.005164 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9363206942 eV energy without entropy= -690.9363206942 energy(sigma->0) = -690.93632069 d Force = 0.5807793E-03[ 0.307E-03, 0.854E-03] d Energy = 0.5497359E-03 0.310E-04 d Force = 0.1565675E+01[ 0.157E+01, 0.156E+01] d Ewald = 0.2739324E+01-0.117E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) : 0.2690690E-03 (-0.1851626E-01) number of electron 560.0000014 magnetization augmentation part 35.0672521 magnetization free energy = -0.677582562057E+03 energy without entropy= -0.677582562057E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8800 total energy-change (2. order) :-0.3318433E-03 (-0.4284183E-03) number of electron 560.0000014 magnetization augmentation part 35.0691162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9802 0.9802 free energy = -0.677582893900E+03 energy without entropy= -0.677582893900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9280 total energy-change (2. order) : 0.3173386E-04 (-0.1273348E-04) number of electron 560.0000014 magnetization augmentation part 35.0695185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4853 1.0615 1.9091 free energy = -0.677582862166E+03 energy without entropy= -0.677582862166E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 286( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) : 0.3706089E-05 (-0.6396002E-05) number of electron 560.0000014 magnetization augmentation part 35.0695185 magnetization free energy = -0.677582858460E+03 energy without entropy= -0.677582858460E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7452 2 -34.7452 3 -34.5723 4 -34.5723 5 -34.4417 6 -34.4417 7 -34.4417 8 -34.4417 9 -38.0954 10 -38.5425 11 -38.3493 12 -38.3493 13 -38.4664 14 -38.4664 15 -38.4664 16 -38.4664 17 -94.6369 18 -94.6369 19 -94.6369 20 -94.6369 21 -94.4941 22 -94.4941 23 -94.4941 24 -94.4941 25 -93.5567 26 -93.5567 27 -93.1861 28 -93.1861 29 -92.8838 30 -92.8838 31 -92.8838 32 -92.8838 33 -74.2327 34 -74.2327 35 -74.2327 36 -74.2327 37 -74.3146 38 -74.3147 39 -74.3146 40 -74.3147 41 -74.1589 42 -74.1589 43 -74.1589 44 -74.1589 45 -74.1950 46 -74.1950 47 -74.1950 48 -74.1950 49 -74.1868 50 -74.1868 51 -74.1868 52 -74.1868 53 -74.1622 54 -74.1621 55 -74.1622 56 -74.1621 57 -74.2964 58 -74.2964 59 -74.2964 60 -74.2964 61 -73.8661 62 -73.8661 63 -73.8661 64 -73.8661 65 -74.7022 66 -74.7022 67 -74.0258 68 -74.0258 69 -74.6472 70 -74.6472 71 -74.6472 72 -74.6472 73 -74.4971 74 -74.4971 75 -74.4971 76 -74.4971 77 -74.7767 78 -74.7767 79 -74.7767 80 -74.7767 81 -74.6309 82 -74.6309 83 -74.6309 84 -74.6309 85 -74.6456 86 -74.6456 87 -38.2087 88 -38.2087 89 -38.5975 90 -38.5975 91 -37.3366 92 -37.3366 93 -38.0643 94 -38.0643 95 -37.7557 96 -37.7558 97 -37.7557 98 -37.7558 99 -38.2121 100 -38.2121 101 -38.2121 102 -38.2121 103 -38.0298 104 -38.0299 105 -38.0298 106 -38.0299 107 -37.9022 108 -37.9021 109 -37.9022 110 -37.9021 111 -38.2802 112 -38.2802 113 -38.2802 114 -38.2802 115 -38.3776 116 -38.3776 117 -38.3776 118 -38.3776 119 -38.1512 120 -38.1512 121 -38.1512 122 -38.1512 123 -37.8903 124 -37.8903 125 -37.8903 126 -37.8903 127 -38.1827 128 -38.1827 129 -38.2530 130 -38.2530 E-fermi : 0.1535 XC(G=0): -8.9124 alpha+bet : -8.3079 Fermi energy: 0.1534509642 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4874 2.00000 2 -27.4874 2.00000 3 -27.3285 2.00000 4 -27.3284 2.00000 5 -27.1916 2.00000 6 -27.1914 2.00000 7 -27.1848 2.00000 8 -27.1846 2.00000 9 -23.1888 2.00000 10 -23.1766 2.00000 11 -23.1200 2.00000 12 -23.1159 2.00000 13 -22.9933 2.00000 14 -22.9877 2.00000 15 -22.9224 2.00000 16 -22.9179 2.00000 17 -19.6160 2.00000 18 -19.5928 2.00000 19 -19.4669 2.00000 20 -19.4627 2.00000 21 -19.4527 2.00000 22 -19.4145 2.00000 23 -19.3934 2.00000 24 -19.3814 2.00000 25 -19.3685 2.00000 26 -19.3593 2.00000 27 -19.3481 2.00000 28 -19.3410 2.00000 29 -19.3208 2.00000 30 -19.3108 2.00000 31 -19.2706 2.00000 32 -19.2533 2.00000 33 -19.2203 2.00000 34 -19.2093 2.00000 35 -19.1807 2.00000 36 -19.1648 2.00000 37 -19.0085 2.00000 38 -18.9586 2.00000 39 -18.9484 2.00000 40 -18.9262 2.00000 41 -18.9181 2.00000 42 -18.9177 2.00000 43 -18.9012 2.00000 44 -18.8784 2.00000 45 -18.8457 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2.00000 146 -5.7642 2.00000 147 -5.5538 2.00000 148 -5.5178 2.00000 149 -5.0277 2.00000 150 -5.0216 2.00000 151 -4.6655 2.00000 152 -4.5983 2.00000 153 -4.5829 2.00000 154 -4.5637 2.00000 155 -4.4974 2.00000 156 -4.4921 2.00000 157 -4.4789 2.00000 158 -4.4177 2.00000 159 -4.3749 2.00000 160 -4.2914 2.00000 161 -4.2349 2.00000 162 -4.2323 2.00000 163 -4.2188 2.00000 164 -4.1640 2.00000 165 -4.1116 2.00000 166 -4.1025 2.00000 167 -4.0298 2.00000 168 -3.9828 2.00000 169 -3.5834 2.00000 170 -3.5560 2.00000 171 -3.5552 2.00000 172 -3.4965 2.00000 173 -3.3481 2.00000 174 -3.3270 2.00000 175 -3.3229 2.00000 176 -3.1961 2.00000 177 -3.1958 2.00000 178 -3.1696 2.00000 179 -3.1658 2.00000 180 -3.0107 2.00000 181 -3.0040 2.00000 182 -2.9872 2.00000 183 -2.9824 2.00000 184 -2.9784 2.00000 185 -2.9223 2.00000 186 -2.8995 2.00000 187 -2.8971 2.00000 188 -2.8873 2.00000 189 -2.8799 2.00000 190 -2.8350 2.00000 191 -2.7536 2.00000 192 -2.6954 2.00000 193 -2.6924 2.00000 194 -2.6889 2.00000 195 -2.6701 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6.23479 4.72125 6.63747 0.007682 0.002046 -0.004292 12.43410 4.72125 2.71371 -0.007682 0.002046 0.004292 12.99661 0.00000 7.66600 0.010851 -0.000000 0.010381 5.67228 0.00000 1.68518 -0.010851 -0.000000 -0.010381 12.08528 0.00000 8.97952 -0.007500 -0.000000 -0.011656 6.58360 0.00000 0.37166 0.007500 -0.000000 0.011656 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9369057313 eV energy without entropy= -690.9369057313 energy(sigma->0) = -690.93690573 d Force = 0.5902309E-03[ 0.204E-03, 0.977E-03] d Energy = 0.5850371E-03 0.519E-05 d Force = 0.2202013E+00[ 0.220E+00, 0.221E+00] d Ewald = 0.7519198E+00-0.532E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000585 1 .order -0.000561 -0.000951 -0.000172 (g-gl).g = 0.165E-02 g.g = 0.209E-02 gl.gl = 0.188E-02 g(Force) = 0.203E-02 g(Stress)= 0.629E-04 ortho = 0.364E-03 gamma = 0.87670 trial = 0.39494 opt step = 0.48183 (harmonic = 0.48183) maximal distance =0.00334054 next E = -690.936901 (d E = -0.00058) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7680 total energy-change (2. order) : 0.1107831E-03 (-0.9043258E-03) number of electron 560.0000013 magnetization augmentation part 35.0689584 magnetization free energy = -0.677582751383E+03 energy without entropy= -0.677582751383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8960 total energy-change (2. order) :-0.1609860E-04 (-0.2156993E-04) number of electron 560.0000013 magnetization augmentation part 35.0693337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9879 0.9879 free energy = -0.677582767482E+03 energy without entropy= -0.677582767482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 287( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1223569E-05 (-0.5765233E-06) number of electron 560.0000013 magnetization augmentation part 35.0693337 magnetization free energy = -0.677582766258E+03 energy without entropy= -0.677582766258E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7456 2 -34.7456 3 -34.5724 4 -34.5724 5 -34.4418 6 -34.4418 7 -34.4418 8 -34.4418 9 -38.0953 10 -38.5421 11 -38.3497 12 -38.3497 13 -38.4656 14 -38.4656 15 -38.4656 16 -38.4656 17 -94.6363 18 -94.6363 19 -94.6363 20 -94.6363 21 -94.4938 22 -94.4938 23 -94.4938 24 -94.4938 25 -93.5564 26 -93.5564 27 -93.1865 28 -93.1865 29 -92.8840 30 -92.8840 31 -92.8840 32 -92.8840 33 -74.2316 34 -74.2316 35 -74.2316 36 -74.2316 37 -74.3154 38 -74.3154 39 -74.3154 40 -74.3154 41 -74.1575 42 -74.1575 43 -74.1575 44 -74.1575 45 -74.1952 46 -74.1952 47 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0.899E+01 0.154E-11 -.849E+02 -.356E-01 0.847E-21 0.806E+01 -.550E-03 -.517E-07 -.986E-04 ----------------------------------------------------------------------------------------------- 0.673E-10 -.315E-10 0.221E-10 -.373E-13 0.299E-12 -.853E-13 0.355E-14 -.444E-15 0.355E-14 -.322E-11 -.364E-10 -.264E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28232 0.00000 4.04193 -0.004815 -0.000000 0.000088 5.38666 0.00000 5.30932 0.004815 -0.000000 -0.000088 2.99816 0.00000 8.58183 0.004893 -0.000000 -0.010028 15.67081 0.00000 0.76941 -0.004893 -0.000000 0.010028 22.56884 4.95919 7.93681 0.002373 0.005509 -0.004147 15.51910 4.95919 1.51623 -0.002373 0.005509 0.004147 5.80962 2.93243 1.46534 -0.002373 -0.005509 0.004147 12.85935 2.93243 7.88591 0.002373 -0.005509 -0.004147 9.33449 0.00000 4.67562 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.47975 3.94581 4.65017 0.000000 -0.000000 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15.94434 3.17032 6.68821 0.011590 -0.001961 -0.002187 6.23486 4.72130 6.63731 0.011590 0.001961 -0.002187 12.43412 4.72130 2.71394 -0.011590 0.001961 0.002187 12.99684 0.00000 7.66664 0.011981 -0.000000 0.008721 5.67213 0.00000 1.68461 -0.011981 -0.000000 -0.008721 12.08510 0.00000 8.97976 -0.008130 -0.000000 -0.015460 6.58388 0.00000 0.37149 0.008130 -0.000000 0.015460 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9369365819 eV energy without entropy= -690.9369365819 energy(sigma->0) = -690.93693658 d Force = 0.3530939E-04[ 0.258E-04, 0.449E-04] d Energy = 0.3085062E-04 0.446E-05 d Force = 0.4835606E-01[ 0.483E-01, 0.484E-01] d Ewald = 0.1653440E+00-0.117E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.2807818E-03 (-0.1007080E-01) number of electron 560.0000011 magnetization augmentation part 35.0691883 magnetization free energy = -0.677583048263E+03 energy without entropy= -0.677583048263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8640 total energy-change (2. order) :-0.1952599E-03 (-0.2290356E-03) number of electron 560.0000011 magnetization augmentation part 35.0687199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0848 1.0848 free energy = -0.677583243523E+03 energy without entropy= -0.677583243523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.1481977E-04 (-0.4811326E-05) number of electron 560.0000011 magnetization augmentation part 35.0687240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4853 1.0824 1.8882 free energy = -0.677583228703E+03 energy without entropy= -0.677583228703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 288( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8064 total energy-change (2. order) : 0.3324822E-06 (-0.2921148E-05) number of electron 560.0000011 magnetization augmentation part 35.0687240 magnetization free energy = -0.677583228371E+03 energy without entropy= -0.677583228371E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7471 2 -34.7471 3 -34.5714 4 -34.5714 5 -34.4415 6 -34.4414 7 -34.4415 8 -34.4414 9 -38.0966 10 -38.5418 11 -38.3481 12 -38.3481 13 -38.4665 14 -38.4665 15 -38.4665 16 -38.4665 17 -94.6369 18 -94.6369 19 -94.6369 20 -94.6369 21 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3.64963 1.97797 3.04834 -0.008597 -0.012178 -0.001622 15.01958 1.97797 6.30256 0.008597 -0.012178 0.001622 24.72924 5.91366 6.35334 0.008597 0.012178 0.001622 13.35928 5.91366 3.09913 -0.008597 0.012178 -0.001622 22.14372 3.17010 2.76501 -0.007936 -0.003242 0.003716 15.94480 3.17010 6.68746 0.007936 -0.003242 -0.003716 6.23514 4.72152 6.63668 0.007936 0.003242 -0.003716 12.43406 4.72152 2.71423 -0.007936 0.003242 0.003716 12.99773 0.00000 7.66841 0.002875 -0.000000 0.008438 5.67147 0.00000 1.68249 -0.002875 -0.000000 -0.008438 12.08421 0.00000 8.97991 -0.008546 -0.000000 0.001080 6.58500 0.00000 0.37100 0.008546 -0.000000 -0.001080 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9373062916 eV energy without entropy= -690.9373062916 energy(sigma->0) = -690.93730629 d Force = 0.3484130E-03[ 0.176E-03, 0.521E-03] d Energy = 0.3697097E-03-0.213E-04 d Force = 0.1996010E+00[ 0.199E+00, 0.200E+00] d Ewald = 0.1854778E+00 0.141E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000370 1 .order -0.000352 -0.000527 -0.000177 (g-gl).g = 0.136E-02 g.g = 0.114E-02 gl.gl = 0.209E-02 g(Force) = 0.107E-02 g(Stress)= 0.726E-04 ortho = 0.209E-03 gamma = 0.64970 trial = 0.41232 opt step = 0.62058 (harmonic = 0.62058) maximal distance =0.00305643 next E = -690.937334 (d E = -0.00040) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7232 total energy-change (2. order) :-0.6254501E-04 (-0.2591718E-02) number of electron 560.0000009 magnetization augmentation part 35.0686625 magnetization free energy = -0.677583291248E+03 energy without entropy= -0.677583291248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.5178235E-04 (-0.6068528E-04) number of electron 560.0000009 magnetization augmentation part 35.0684541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1038 1.1038 free energy = -0.677583343031E+03 energy without entropy= -0.677583343031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 289( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6432 total energy-change (2. order) : 0.3959147E-05 (-0.1158087E-05) number of electron 560.0000009 magnetization augmentation part 35.0684541 magnetization free energy = -0.677583339072E+03 energy without entropy= -0.677583339072E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7475 2 -34.7475 3 -34.5709 4 -34.5709 5 -34.4411 6 -34.4411 7 -34.4411 8 -34.4411 9 -38.0974 10 -38.5416 11 -38.3472 12 -38.3472 13 -38.4672 14 -38.4672 15 -38.4672 16 -38.4672 17 -94.6370 18 -94.6370 19 -94.6370 20 -94.6370 21 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329 8.9514 0.00000 330 8.9755 0.00000 331 9.0376 0.00000 332 9.0418 0.00000 333 9.1032 0.00000 334 9.1082 0.00000 335 9.1941 0.00000 336 9.2036 0.00000 337 9.2449 0.00000 338 9.2475 0.00000 339 9.3591 0.00000 340 9.3606 0.00000 341 9.3876 0.00000 342 9.4256 0.00000 343 9.4433 0.00000 344 9.4505 0.00000 345 9.4598 0.00000 346 9.4897 0.00000 347 9.5479 0.00000 348 9.5509 0.00000 349 9.5529 0.00000 350 9.5858 0.00000 351 9.6020 0.00000 352 9.6422 0.00000 k-point 2 : 0.2500 0.0000 0.0000 band No. band energies occupation 1 -27.4898 2.00000 2 -27.4898 2.00000 3 -27.3271 2.00000 4 -27.3270 2.00000 5 -27.1909 2.00000 6 -27.1908 2.00000 7 -27.1842 2.00000 8 -27.1840 2.00000 9 -23.1869 2.00000 10 -23.1757 2.00000 11 -23.1191 2.00000 12 -23.1137 2.00000 13 -22.9955 2.00000 14 -22.9895 2.00000 15 -22.9240 2.00000 16 -22.9201 2.00000 17 -19.6143 2.00000 18 -19.5922 2.00000 19 -19.4634 2.00000 20 -19.4601 2.00000 21 -19.4506 2.00000 22 -19.4142 2.00000 23 -19.3944 2.00000 24 -19.3921 2.00000 25 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pressure = 0.07 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1418.07 direct lattice vectors reciprocal lattice vectors 19.419498114 0.000000000 0.101450064 0.051472827 -0.063358316 0.004174780 9.709749057 7.891623912 0.050725032 0.000000000 0.126716632 0.000000000 -0.750176579 0.000000000 9.249280327 -0.000564576 0.000000000 0.108070729 length of vectors 19.419763106 12.512374984 9.279652551 0.081738344 0.126716632 0.108072204 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.132E+03 -.471E-05 0.383E+02 0.131E+03 0.131E-10 -.389E+02 0.113E+01 -.136E-19 0.605E+00 -.235E-02 0.322E-06 -.962E-03 0.132E+03 0.471E-05 -.383E+02 -.131E+03 -.174E-10 0.389E+02 -.113E+01 0.136E-19 -.605E+00 0.235E-02 -.322E-06 0.962E-03 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3.64962 1.97774 3.04822 -0.008922 -0.010986 -0.001421 15.01970 1.97774 6.30251 0.008922 -0.010986 0.001421 24.72945 5.91388 6.35323 0.008922 0.010986 0.001421 13.35937 5.91388 3.09895 -0.008922 0.010986 -0.001421 22.14379 3.17000 2.76510 -0.006098 -0.003906 0.004464 15.94503 3.17000 6.68708 0.006098 -0.003906 -0.004464 6.23528 4.72163 6.63636 0.006098 0.003906 -0.004464 12.43404 4.72163 2.71437 -0.006098 0.003906 0.004464 12.99818 0.00000 7.66931 -0.001489 -0.000000 0.008268 5.67114 0.00000 1.68142 0.001489 -0.000000 -0.008268 12.08376 0.00000 8.97998 -0.008657 -0.000000 0.008965 6.58556 0.00000 0.37075 0.008657 -0.000000 -0.008965 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9373696934 eV energy without entropy= -690.9373696934 energy(sigma->0) = -690.93736969 d Force = 0.5839878E-04[ 0.279E-04, 0.889E-04] d Energy = 0.6340174E-04-0.500E-05 d Force = 0.1007208E+00[ 0.101E+00, 0.101E+00] d Ewald = 0.9357488E-01 0.715E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.4609611E-03 (-0.6036208E-02) number of electron 560.0000007 magnetization augmentation part 35.0691753 magnetization free energy = -0.677583803992E+03 energy without entropy= -0.677583803992E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.1064710E-03 (-0.1253222E-03) number of electron 560.0000007 magnetization augmentation part 35.0685493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9544 0.9544 free energy = -0.677583910463E+03 energy without entropy= -0.677583910463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 290( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8064 total energy-change (2. order) : 0.6580623E-05 (-0.2355840E-05) number of electron 560.0000007 magnetization augmentation part 35.0685493 magnetization free energy = -0.677583903882E+03 energy without entropy= -0.677583903882E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7484 2 -34.7484 3 -34.5708 4 -34.5708 5 -34.4412 6 -34.4412 7 -34.4412 8 -34.4412 9 -38.0984 10 -38.5417 11 -38.3467 12 -38.3467 13 -38.4675 14 -38.4676 15 -38.4675 16 -38.4676 17 -94.6373 18 -94.6373 19 -94.6373 20 -94.6373 21 -94.4923 22 -94.4923 23 -94.4923 24 -94.4923 25 -93.5577 26 -93.5577 27 -93.1879 28 -93.1879 29 -92.8857 30 -92.8857 31 -92.8857 32 -92.8857 33 -74.2355 34 -74.2355 35 -74.2355 36 -74.2355 37 -74.3172 38 -74.3172 39 -74.3172 40 -74.3172 41 -74.1562 42 -74.1562 43 -74.1562 44 -74.1562 45 -74.1983 46 -74.1983 47 -74.1983 48 -74.1983 49 -74.1814 50 -74.1814 51 -74.1814 52 -74.1814 53 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0.808E+01 0.736E-04 -.200E-06 0.181E-03 ----------------------------------------------------------------------------------------------- -.205E-10 -.136E-09 0.174E-09 0.288E-12 -.379E-12 0.156E-12 -.355E-14 0.142E-13 -.142E-13 -.182E-10 0.195E-11 -.274E-12 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28260 0.00000 4.04188 -0.003766 -0.000000 0.000150 5.38632 0.00000 5.30838 0.003766 -0.000000 -0.000150 2.99804 0.00000 8.57991 0.003324 -0.000000 -0.008260 15.67088 0.00000 0.77036 -0.003324 -0.000000 0.008260 22.56908 4.95975 7.93536 0.003081 0.003569 -0.004815 15.51924 4.95975 1.51570 -0.003081 0.003569 0.004815 5.80954 2.93191 1.46530 -0.003081 -0.003569 0.004815 12.85938 2.93191 7.88496 0.003081 -0.003569 -0.004815 9.33446 0.00000 4.67513 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.47961 3.94583 4.64993 0.000000 -0.000000 0.000000 14.18931 3.94583 4.70033 0.000000 -0.000000 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0.004463 0.006643 -0.000289 13.21241 1.75546 1.46151 -0.004463 0.006643 0.000289 20.06783 3.85371 8.66965 -0.006066 0.012913 -0.011179 18.02049 3.85371 0.78141 0.006066 0.012913 0.011179 8.31079 4.03795 0.73101 0.006066 -0.012913 0.011179 10.35813 4.03795 8.61926 -0.006066 -0.012913 -0.011179 20.51377 4.11416 4.04831 -0.001368 0.004439 -0.002495 17.57456 4.11416 5.40275 0.001368 0.004439 0.002495 7.86485 3.77750 5.35235 0.001368 -0.004439 0.002495 10.80406 3.77750 3.99791 -0.001368 -0.004439 -0.002495 20.35984 5.13007 6.23649 0.006434 0.004243 -0.010155 17.72849 5.13007 3.21457 -0.006434 0.004243 0.010155 8.01879 2.76159 3.16417 -0.006434 -0.004243 0.010155 10.65013 2.76159 6.18610 0.006434 -0.004243 -0.010155 20.49888 6.53200 4.24209 -0.003815 -0.005711 -0.006666 17.58945 6.53200 5.20897 0.003815 -0.005711 0.006666 7.87974 1.35966 5.15857 0.003815 0.005711 0.006666 10.78917 1.35966 4.19169 -0.003815 0.005711 -0.006666 20.06107 1.43045 8.87098 -0.006639 -0.004520 -0.005183 18.02725 1.43045 0.58008 0.006639 -0.004520 0.005183 8.31755 6.46121 0.52969 0.006639 0.004520 0.005183 10.35137 6.46121 8.82058 -0.006639 0.004520 -0.005183 20.80337 2.85071 1.61577 -0.001572 0.001403 0.016302 17.28495 2.85071 7.83529 0.001572 0.001403 -0.016302 7.57525 5.04096 7.78489 0.001572 -0.001403 -0.016302 11.09367 5.04096 1.56537 -0.001572 -0.001403 0.016302 22.41746 5.33052 4.99139 -0.008957 -0.006668 -0.005052 15.67086 5.33052 4.45967 0.008957 -0.006668 0.005052 5.96116 2.56114 4.40927 0.008957 0.006668 0.005052 12.70776 2.56114 4.94099 -0.008957 0.006668 -0.005052 3.36847 2.67771 0.11247 -0.002873 0.003309 0.000866 15.30045 2.67771 9.23779 0.002873 0.003309 -0.000866 25.01015 5.21395 9.28819 0.002873 -0.003309 -0.000866 13.07817 5.21395 0.16287 -0.002873 -0.003309 0.000866 0.64756 0.00000 1.98316 -0.003730 -0.000000 -0.004498 18.02136 0.00000 7.36710 0.003730 -0.000000 0.004498 9.80432 0.00000 6.64013 -0.002946 -0.000000 0.008435 8.86460 0.00000 2.71014 0.002946 -0.000000 -0.008435 3.46491 2.74814 6.00140 0.017116 -0.021928 0.029597 15.20401 2.74814 3.34886 -0.017116 -0.021928 -0.029597 24.91371 5.14352 3.39926 -0.017116 0.021928 -0.029597 13.17461 5.14352 6.05180 0.017116 0.021928 0.029597 20.01777 5.65216 1.42291 0.001080 -0.007520 0.000663 18.07056 5.65216 8.02815 -0.001080 -0.007520 -0.000663 8.36085 2.23951 7.97776 -0.001080 0.007520 -0.000663 10.30806 2.23951 1.37251 0.001080 0.007520 0.000663 19.59130 2.36216 6.06303 0.001566 -0.006323 -0.000885 18.49703 2.36216 3.38803 -0.001566 -0.006323 0.000885 8.78732 5.52950 3.33763 -0.001566 0.006323 0.000885 9.88159 5.52950 6.01263 0.001566 0.006323 -0.000885 3.57358 2.96088 3.12512 -0.000033 -0.003688 0.003876 15.09533 2.96088 6.22514 0.000033 -0.003688 -0.003876 24.80504 4.93078 6.27554 0.000033 0.003688 -0.003876 13.28329 4.93078 3.17552 -0.000033 0.003688 0.003876 12.06127 0.00000 7.99827 0.014869 -0.000000 -0.010362 6.60765 0.00000 1.35199 -0.014869 -0.000000 0.010362 1.59806 0.00000 2.23053 0.001881 -0.000000 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4.72185 6.63588 0.002451 0.004516 -0.006108 12.43365 4.72185 2.71438 -0.002451 0.004516 0.006108 12.99837 0.00000 7.67054 -0.000149 -0.000000 0.005971 5.67055 0.00000 1.67972 0.000149 -0.000000 -0.005971 12.08259 0.00000 8.98011 -0.008169 -0.000000 0.012029 6.58633 0.00000 0.37015 0.008169 -0.000000 -0.012029 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9377259604 eV energy without entropy= -690.9377259604 energy(sigma->0) = -690.93772596 d Force = 0.3277221E-03[ 0.292E-03, 0.363E-03] d Energy = 0.3562670E-03-0.285E-04 d Force = 0.1999660E+00[ 0.200E+00, 0.200E+00] d Ewald = 0.2334030E-01 0.177E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000356 1 .order -0.000356 -0.000392 -0.000320 (g-gl).g = 0.155E-02 g.g = 0.163E-02 gl.gl = 0.114E-02 g(Force) = 0.149E-02 g(Stress)= 0.134E-03 ortho = 0.132E-03 gamma = 1.35373 trial = 0.21714 opt step = 0.86854 (harmonic = 1.17802) maximal distance =0.00613718 next E = -690.938433 (d E = -0.00106) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.3602692E-03 (-0.5451761E-01) number of electron 560.0000002 magnetization augmentation part 35.0705424 magnetization free energy = -0.677584270732E+03 energy without entropy= -0.677584270732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.9689243E-03 (-0.1134835E-02) number of electron 560.0000002 magnetization augmentation part 35.0687233 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9501 0.9501 free energy = -0.677585239656E+03 energy without entropy= -0.677585239656E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9248 total energy-change (2. order) : 0.6427326E-04 (-0.2124266E-04) number of electron 560.0000002 magnetization augmentation part 35.0681968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4662 1.0629 1.8694 free energy = -0.677585175383E+03 energy without entropy= -0.677585175383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) : 0.2334229E-05 (-0.1622295E-04) number of electron 560.0000002 magnetization augmentation part 35.0685328 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4239 2.2373 1.0172 1.0172 free energy = -0.677585173049E+03 energy without entropy= -0.677585173049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 291( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7520 total energy-change (2. order) :-0.1851724E-05 (-0.2440722E-05) number of electron 560.0000002 magnetization augmentation part 35.0685328 magnetization free energy = -0.677585174901E+03 energy without entropy= -0.677585174901E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7506 2 -34.7506 3 -34.5720 4 -34.5720 5 -34.4425 6 -34.4425 7 -34.4425 8 -34.4425 9 -38.1003 10 -38.5433 11 -38.3458 12 -38.3458 13 -38.4674 14 -38.4674 15 -38.4674 16 -38.4674 17 -94.6359 18 -94.6359 19 -94.6359 20 -94.6359 21 -94.4931 22 -94.4931 23 -94.4931 24 -94.4931 25 -93.5604 26 -93.5604 27 -93.1880 28 -93.1880 29 -92.8846 30 -92.8846 31 -92.8846 32 -92.8846 33 -74.2344 34 -74.2344 35 -74.2344 36 -74.2344 37 -74.3152 38 -74.3152 39 -74.3152 40 -74.3152 41 -74.1574 42 -74.1574 43 -74.1574 44 -74.1574 45 -74.1972 46 -74.1971 47 -74.1972 48 -74.1971 49 -74.1817 50 -74.1817 51 -74.1817 52 -74.1817 53 -74.1626 54 -74.1626 55 -74.1626 56 -74.1626 57 -74.2944 58 -74.2944 59 -74.2944 60 -74.2944 61 -73.8633 62 -73.8633 63 -73.8633 64 -73.8633 65 -74.7065 66 -74.7065 67 -74.0274 68 -74.0274 69 -74.6444 70 -74.6444 71 -74.6444 72 -74.6444 73 -74.4990 74 -74.4990 75 -74.4990 76 -74.4990 77 -74.7738 78 -74.7738 79 -74.7738 80 -74.7738 81 -74.6280 82 -74.6280 83 -74.6280 84 -74.6280 85 -74.6531 86 -74.6531 87 -38.2090 88 -38.2090 89 -38.6012 90 -38.6012 91 -37.3337 92 -37.3337 93 -38.0550 94 -38.0550 95 -37.7402 96 -37.7404 97 -37.7402 98 -37.7404 99 -38.2213 100 -38.2213 101 -38.2213 102 -38.2213 103 -38.0311 104 -38.0312 105 -38.0311 106 -38.0312 107 -37.9073 108 -37.9072 109 -37.9073 110 -37.9072 111 -38.2769 112 -38.2769 113 -38.2769 114 -38.2769 115 -38.3707 116 -38.3707 117 -38.3707 118 -38.3707 119 -38.1413 120 -38.1413 121 -38.1413 122 -38.1413 123 -37.8842 124 -37.8842 125 -37.8842 126 -37.8842 127 -38.1887 128 -38.1887 129 -38.2641 130 -38.2641 E-fermi : 0.1507 XC(G=0): -8.9122 alpha+bet : -8.3074 Fermi energy: 0.1506900915 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4927 2.00000 2 -27.4927 2.00000 3 -27.3283 2.00000 4 -27.3281 2.00000 5 -27.1922 2.00000 6 -27.1921 2.00000 7 -27.1855 2.00000 8 -27.1853 2.00000 9 -23.1897 2.00000 10 -23.1775 2.00000 11 -23.1206 2.00000 12 -23.1165 2.00000 13 -22.9924 2.00000 14 -22.9868 2.00000 15 -22.9216 2.00000 16 -22.9171 2.00000 17 -19.6137 2.00000 18 -19.5900 2.00000 19 -19.4617 2.00000 20 -19.4572 2.00000 21 -19.4505 2.00000 22 -19.4171 2.00000 23 -19.3887 2.00000 24 -19.3836 2.00000 25 -19.3659 2.00000 26 -19.3640 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FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1217.58202 1217.58202 1217.58202 Ewald -5722.84488 -8475.31459 -7651.08565 0.00000 -0.00000 423.70019 Hartree 5570.05260 3667.98338 4212.02078 -0.00004 0.00004 238.13628 E(xc) -2512.70861 -2516.31304 -2515.35264 0.00023 0.00002 1.58925 Local -8201.38600 -3729.64806 -4961.06742 0.00197 0.00000 -606.95822 n-local -694.33665 -701.10142 -696.72587 0.01315 -0.00699 -1.28915 augment 156.61602 167.69666 157.70338 -0.00080 0.00036 -3.24339 Kinetic 10200.41251 10383.41024 10251.10315 0.04919 -0.00366 -52.29809 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.68703 -14.31175 -13.88957 -0.00000 0.00000 0.31597 ------------------------------------------------------------------------------------- Total -0.30001 -0.01655 0.28818 0.00000 0.00000 -0.04717 in kB -0.33894 -0.01870 0.32557 0.00000 0.00000 -0.05329 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-0.009368 0.016783 0.003466 15.01906 1.97607 6.30142 0.009368 0.016783 -0.003466 24.72862 5.91571 6.35083 0.009368 -0.016783 -0.003466 13.35821 5.91571 3.09686 -0.009368 -0.016783 0.003466 22.14204 3.16927 2.76384 0.008290 -0.006582 0.011684 15.94479 3.16927 6.68386 -0.008290 -0.006582 -0.011684 6.23523 4.72251 6.63444 -0.008290 0.006582 -0.011684 12.43248 4.72251 2.71442 0.008290 0.006582 0.011684 12.99895 0.00000 7.67423 0.003714 0.000000 -0.000112 5.66876 0.00000 1.67463 -0.003714 0.000000 0.000112 12.07909 0.00000 8.98051 -0.007132 0.000000 0.021027 6.58862 0.00000 0.36835 0.007132 0.000000 -0.021027 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9383679518 eV energy without entropy= -690.9383679518 energy(sigma->0) = -690.93836795 d Force = 0.5676374E-03[ 0.259E-03, 0.876E-03] d Energy = 0.6419914E-03-0.744E-04 d Force = 0.6025404E+00[ 0.604E+00, 0.601E+00] d Ewald = 0.7281811E-01 0.530E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1665967E-03 (-0.1010444E-01) number of electron 559.9999999 magnetization augmentation part 35.0693278 magnetization free energy = -0.677585339646E+03 energy without entropy= -0.677585339646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8608 total energy-change (2. order) :-0.1888394E-03 (-0.2169079E-03) number of electron 559.9999999 magnetization augmentation part 35.0685439 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9544 0.9544 free energy = -0.677585528485E+03 energy without entropy= -0.677585528485E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9152 total energy-change (2. order) : 0.1108443E-04 (-0.3763552E-05) number of electron 559.9999999 magnetization augmentation part 35.0683704 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4846 1.0504 1.9188 free energy = -0.677585517401E+03 energy without entropy= -0.677585517401E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 292( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7968 total energy-change (2. order) : 0.8630013E-07 (-0.2960292E-05) number of electron 559.9999999 magnetization augmentation part 35.0683704 magnetization free energy = -0.677585517314E+03 energy without entropy= -0.677585517314E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7516 2 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0.002 0.003 0.000 0.001 -0.006 0.000 -0.003 -0.003 0.000 0.003 0.007 0.000 0.000 -0.001 0.000 0.009 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 3143459 Edisp (eV): -13.35292 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1217.55441 1217.55441 1217.55441 Ewald -5723.06997 -8475.24893 -7650.95874 -0.00000 0.00000 423.58677 Hartree 5569.80028 3667.99155 4212.16507 -0.00004 0.00004 238.08683 E(xc) -2512.70462 -2516.30864 -2515.35039 0.00023 0.00002 1.58785 Local -8200.88238 -3729.64701 -4961.38555 0.00197 0.00000 -606.86536 n-local -694.32253 -701.10928 -696.72656 0.01317 -0.00701 -1.29287 augment 156.61704 167.69237 157.70877 -0.00076 0.00038 -3.23617 Kinetic 10200.38412 10383.34431 10251.15022 0.04920 -0.00365 -52.14883 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.68774 -14.31453 -13.89268 -0.00000 0.00000 0.31797 ------------------------------------------------------------------------------------- Total -0.31139 -0.04575 0.26454 0.00000 0.00000 0.03618 in kB -0.35179 -0.05169 0.29885 0.00000 0.00000 0.04088 external pressure = -0.03 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1418.20 direct lattice vectors reciprocal lattice vectors 19.418998101 0.000000000 0.097993730 0.051474851 -0.063356668 0.004183581 9.709499050 7.891829149 0.048996865 0.000000000 0.126713336 0.000000000 -0.751808618 0.000000000 9.250265404 -0.000545305 0.000000000 0.108060687 length of vectors 19.419245351 12.512303537 9.280766468 0.081738792 0.126713336 0.108062063 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.024505 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9384388175 eV energy without entropy= -690.9384388175 energy(sigma->0) = -690.93843882 d Force = 0.4059456E-04[-0.301E-04, 0.111E-03] d Energy = 0.7086568E-04-0.303E-04 d Force = 0.2597351E+00[ 0.260E+00, 0.259E+00] d Ewald = 0.3251228E-01 0.227E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.3480882E-03 (-0.8016294E-02) number of electron 559.9999996 magnetization augmentation part 35.0695575 magnetization free energy = -0.677585865489E+03 energy without entropy= -0.677585865489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) :-0.1454409E-03 (-0.1715288E-03) number of electron 559.9999996 magnetization augmentation part 35.0690800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9461 0.9461 free energy = -0.677586010930E+03 energy without entropy= -0.677586010930E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) : 0.1052370E-04 (-0.3083509E-05) number of electron 559.9999996 magnetization augmentation part 35.0689044 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4773 1.0505 1.9041 free energy = -0.677586000406E+03 energy without entropy= -0.677586000406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 293( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8320 total energy-change (2. order) : 0.1259737E-05 (-0.2602754E-05) number of electron 559.9999996 magnetization augmentation part 35.0689044 magnetization free energy = -0.677585999146E+03 energy without entropy= -0.677585999146E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7530 2 -34.7530 3 -34.5731 4 -34.5731 5 -34.4433 6 -34.4433 7 -34.4433 8 -34.4433 9 -38.1024 10 -38.5438 11 -38.3466 12 -38.3465 13 -38.4668 14 -38.4668 15 -38.4668 16 -38.4668 17 -94.6359 18 -94.6359 19 -94.6359 20 -94.6359 21 -94.4931 22 -94.4931 23 -94.4931 24 -94.4931 25 -93.5612 26 -93.5612 27 -93.1889 28 -93.1889 29 -92.8843 30 -92.8843 31 -92.8843 32 -92.8843 33 -74.2331 34 -74.2331 35 -74.2331 36 -74.2331 37 -74.3137 38 -74.3137 39 -74.3137 40 -74.3137 41 -74.1575 42 -74.1575 43 -74.1575 44 -74.1575 45 -74.1972 46 -74.1972 47 -74.1972 48 -74.1972 49 -74.1810 50 -74.1810 51 -74.1810 52 -74.1810 53 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alpha+bet : -8.3071 Fermi energy: 0.1498896272 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4950 2.00000 2 -27.4949 2.00000 3 -27.3293 2.00000 4 -27.3292 2.00000 5 -27.1930 2.00000 6 -27.1929 2.00000 7 -27.1863 2.00000 8 -27.1861 2.00000 9 -23.1908 2.00000 10 -23.1787 2.00000 11 -23.1216 2.00000 12 -23.1175 2.00000 13 -22.9903 2.00000 14 -22.9847 2.00000 15 -22.9196 2.00000 16 -22.9151 2.00000 17 -19.6135 2.00000 18 -19.5898 2.00000 19 -19.4624 2.00000 20 -19.4579 2.00000 21 -19.4504 2.00000 22 -19.4165 2.00000 23 -19.3878 2.00000 24 -19.3820 2.00000 25 -19.3668 2.00000 26 -19.3654 2.00000 27 -19.3487 2.00000 28 -19.3411 2.00000 29 -19.3285 2.00000 30 -19.3111 2.00000 31 -19.2698 2.00000 32 -19.2521 2.00000 33 -19.2174 2.00000 34 -19.2067 2.00000 35 -19.1802 2.00000 36 -19.1638 2.00000 37 -19.0104 2.00000 38 -18.9604 2.00000 39 -18.9507 2.00000 40 -18.9285 2.00000 41 -18.9181 2.00000 42 -18.9175 2.00000 43 -18.9016 2.00000 44 -18.8783 2.00000 45 -18.8451 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3.46657 2.74810 6.00428 0.010744 0.019286 0.011470 15.19988 2.74810 3.34364 -0.010744 0.019286 -0.011470 24.90916 5.14375 3.39230 -0.010744 -0.019286 -0.011470 13.17585 5.14375 6.05294 0.010744 -0.019286 0.011470 20.01532 5.65273 1.41862 -0.007433 -0.011118 0.004245 18.06969 5.65273 8.02662 0.007433 -0.011118 -0.004245 8.36041 2.23913 7.97796 0.007433 0.011118 -0.004245 10.30604 2.23913 1.36996 -0.007433 0.011118 0.004245 19.58935 2.36239 6.05949 0.002406 -0.009195 0.004743 18.49566 2.36239 3.38575 -0.002406 -0.009195 -0.004743 8.78638 5.52946 3.33709 -0.002406 0.009195 -0.004743 9.88007 5.52946 6.01083 0.002406 0.009195 0.004743 3.57198 2.95910 3.12713 -0.012620 -0.021694 -0.009408 15.09447 2.95910 6.22079 0.012620 -0.021694 0.009408 24.80375 4.93276 6.26945 0.012620 0.021694 0.009408 13.28126 4.93276 3.17578 -0.012620 0.021694 -0.009408 12.06053 0.00000 7.99920 0.006555 -0.000000 -0.003618 6.60592 0.00000 1.34872 -0.006555 -0.000000 0.003618 1.59608 0.00000 2.22875 -0.009117 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0.52257 0.000252 -0.002984 -0.000939 20.84641 5.98968 1.83579 0.005116 -0.001687 0.006229 17.23860 5.98968 7.60944 -0.005116 -0.001687 -0.006229 7.52932 1.90217 7.56079 -0.005116 0.001687 -0.006229 11.13713 1.90217 1.78713 0.005116 0.001687 0.006229 20.03555 2.63548 5.22600 0.002767 0.000828 0.003051 18.04946 2.63548 4.21924 -0.002767 0.000828 -0.003051 8.34018 5.25638 4.17058 -0.002767 -0.000828 -0.003051 10.32627 5.25638 5.17734 0.002767 -0.000828 0.003051 20.14106 1.65847 6.45841 -0.002254 0.005191 -0.001216 17.94395 1.65847 2.98683 0.002254 0.005191 0.001216 8.23467 6.23338 2.93817 0.002254 -0.005191 0.001216 10.43178 6.23338 6.40975 -0.002254 -0.005191 -0.001216 3.64794 1.97525 3.04707 -0.008965 0.017073 0.004638 15.01850 1.97525 6.30085 0.008965 0.017073 -0.004638 24.72778 5.91661 6.34951 0.008965 -0.017073 -0.004638 13.35723 5.91661 3.09572 -0.008965 -0.017073 0.004638 22.14071 3.16878 2.76327 0.008227 -0.006497 0.011066 15.94430 3.16878 6.68197 -0.008227 -0.006497 -0.011066 6.23502 4.72307 6.63331 -0.008227 0.006497 -0.011066 12.43143 4.72307 2.71461 0.008227 0.006497 0.011066 12.99924 0.00000 7.67727 0.010008 -0.000000 -0.005634 5.66721 0.00000 1.67065 -0.010008 -0.000000 0.005634 12.07608 0.00000 8.98116 -0.005996 -0.000000 0.013571 6.59037 0.00000 0.36676 0.005996 -0.000000 -0.013571 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9387588187 eV energy without entropy= -690.9387588187 energy(sigma->0) = -690.93875882 d Force = 0.2816344E-03[ 0.224E-03, 0.339E-03] d Energy = 0.3200011E-03-0.384E-04 d Force = 0.3425109E+00[ 0.343E+00, 0.342E+00] d Ewald = 0.1586410E+00 0.184E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000320 1 .order -0.000291 -0.000353 -0.000229 (g-gl).g = 0.262E-02 g.g = 0.253E-02 gl.gl = 0.163E-02 g(Force) = 0.247E-02 g(Stress)= 0.637E-04 ortho =-0.919E-04 gamma = 1.60796 trial = 0.14802 opt step = 0.42126 (harmonic = 0.42126) maximal distance =0.00472852 next E = -690.938941 (d E = -0.00050) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7040 total energy-change (2. order) :-0.1068174E-03 (-0.2727133E-01) number of electron 559.9999991 magnetization augmentation part 35.0709319 magnetization free energy = -0.677586107223E+03 energy without entropy= -0.677586107223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8704 total energy-change (2. order) :-0.4929780E-03 (-0.5807704E-03) number of electron 559.9999991 magnetization augmentation part 35.0700795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 0.9407 free energy = -0.677586600201E+03 energy without entropy= -0.677586600201E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 9056 total energy-change (2. order) : 0.3679965E-04 (-0.1042319E-04) number of electron 559.9999991 magnetization augmentation part 35.0697224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4570 1.0648 1.8493 free energy = -0.677586563402E+03 energy without entropy= -0.677586563402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 294( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8672 total energy-change (2. order) : 0.5200542E-05 (-0.8531574E-05) number of electron 559.9999991 magnetization augmentation part 35.0697224 magnetization free energy = -0.677586558201E+03 energy without entropy= -0.677586558201E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7556 2 -34.7556 3 -34.5735 4 -34.5735 5 -34.4436 6 -34.4436 7 -34.4436 8 -34.4436 9 -38.1053 10 -38.5430 11 -38.3490 12 -38.3490 13 -38.4660 14 -38.4660 15 -38.4660 16 -38.4660 17 -94.6365 18 -94.6365 19 -94.6365 20 -94.6365 21 -94.4926 22 -94.4926 23 -94.4926 24 -94.4926 25 -93.5606 26 -93.5606 27 -93.1905 28 -93.1905 29 -92.8838 30 -92.8838 31 -92.8838 32 -92.8838 33 -74.2314 34 -74.2314 35 -74.2314 36 -74.2314 37 -74.3127 38 -74.3127 39 -74.3127 40 -74.3127 41 -74.1564 42 -74.1564 43 -74.1564 44 -74.1564 45 -74.1981 46 -74.1981 47 -74.1981 48 -74.1981 49 -74.1796 50 -74.1795 51 -74.1796 52 -74.1795 53 -74.1614 54 -74.1614 55 -74.1614 56 -74.1614 57 -74.3003 58 -74.3003 59 -74.3003 60 -74.3003 61 -73.8652 62 -73.8653 63 -73.8652 64 -73.8653 65 -74.7082 66 -74.7082 67 -74.0293 68 -74.0293 69 -74.6464 70 -74.6464 71 -74.6464 72 -74.6464 73 -74.4956 74 -74.4956 75 -74.4956 76 -74.4956 77 -74.7728 78 -74.7728 79 -74.7728 80 -74.7728 81 -74.6296 82 -74.6296 83 -74.6296 84 -74.6296 85 -74.6560 86 -74.6560 87 -38.2122 88 -38.2122 89 -38.6057 90 -38.6057 91 -37.3352 92 -37.3352 93 -38.0712 94 -38.0712 95 -37.7493 96 -37.7495 97 -37.7493 98 -37.7495 99 -38.2215 100 -38.2214 101 -38.2215 102 -38.2214 103 -38.0270 104 -38.0271 105 -38.0270 106 -38.0271 107 -37.9035 108 -37.9034 109 -37.9035 110 -37.9034 111 -38.2731 112 -38.2731 113 -38.2731 114 -38.2731 115 -38.3743 116 -38.3743 117 -38.3743 118 -38.3743 119 -38.1462 120 -38.1463 121 -38.1462 122 -38.1463 123 -37.8871 124 -37.8871 125 -37.8871 126 -37.8871 127 -38.1975 128 -38.1975 129 -38.2574 130 -38.2574 E-fermi : 0.1491 XC(G=0): -8.9118 alpha+bet : -8.3069 Fermi energy: 0.1490677479 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.4974 2.00000 2 -27.4974 2.00000 3 -27.3297 2.00000 4 -27.3296 2.00000 5 -27.1933 2.00000 6 -27.1931 2.00000 7 -27.1866 2.00000 8 -27.1864 2.00000 9 -23.1917 2.00000 10 -23.1796 2.00000 11 -23.1225 2.00000 12 -23.1184 2.00000 13 -22.9880 2.00000 14 -22.9824 2.00000 15 -22.9175 2.00000 16 -22.9129 2.00000 17 -19.6141 2.00000 18 -19.5902 2.00000 19 -19.4648 2.00000 20 -19.4603 2.00000 21 -19.4512 2.00000 22 -19.4152 2.00000 23 -19.3879 2.00000 24 -19.3795 2.00000 25 -19.3686 2.00000 26 -19.3668 2.00000 27 -19.3502 2.00000 28 -19.3442 2.00000 29 -19.3284 2.00000 30 -19.3129 2.00000 31 -19.2713 2.00000 32 -19.2534 2.00000 33 -19.2195 2.00000 34 -19.2084 2.00000 35 -19.1777 2.00000 36 -19.1614 2.00000 37 -19.0104 2.00000 38 -18.9596 2.00000 39 -18.9519 2.00000 40 -18.9294 2.00000 41 -18.9210 2.00000 42 -18.9169 2.00000 43 -18.9019 2.00000 44 -18.8794 2.00000 45 -18.8440 2.00000 46 -18.8323 2.00000 47 -18.8189 2.00000 48 -18.8071 2.00000 49 -18.7660 2.00000 50 -18.7628 2.00000 51 -18.7596 2.00000 52 -18.7296 2.00000 53 -18.6977 2.00000 54 -18.6936 2.00000 55 -18.6779 2.00000 56 -18.6736 2.00000 57 -18.6520 2.00000 58 -18.6447 2.00000 59 -18.6356 2.00000 60 -18.6174 2.00000 61 -18.6068 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0.04920 -0.00365 -51.78803 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.68713 -14.32082 -13.90165 -0.00000 0.00000 0.32298 ------------------------------------------------------------------------------------- Total 0.01360 -0.11969 0.11409 0.00000 0.00000 0.19299 in kB 0.01537 -0.13521 0.12888 0.00000 0.00000 0.21802 external pressure = 0.00 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1418.26 direct lattice vectors reciprocal lattice vectors 19.417758689 0.000000000 0.096068184 0.051478528 -0.063356149 0.004188310 9.708879344 7.891893798 0.048034092 0.000000000 0.126712298 0.000000000 -0.752682712 0.000000000 9.251225137 -0.000534572 0.000000000 0.108050298 length of vectors 19.417996333 12.511859699 9.281793889 0.081740947 0.126712298 0.108051621 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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0.36525 0.004638 -0.000000 0.006784 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9390160839 eV energy without entropy= -690.9390160839 energy(sigma->0) = -690.93901608 d Force = 0.1917983E-03[-0.296E-04, 0.413E-03] d Energy = 0.2572652E-03-0.655E-04 d Force = 0.6343156E+00[ 0.636E+00, 0.633E+00] d Ewald = 0.2949320E+00 0.339E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7168 total energy-change (2. order) :-0.2075029E-03 (-0.3678941E-02) number of electron 559.9999990 magnetization augmentation part 35.0700379 magnetization free energy = -0.677586770905E+03 energy without entropy= -0.677586770905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 8736 total energy-change (2. order) :-0.7043682E-04 (-0.8523610E-04) number of electron 559.9999990 magnetization augmentation part 35.0696240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0260 1.0260 free energy = -0.677586841341E+03 energy without entropy= -0.677586841341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 295( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 7456 total energy-change (2. order) : 0.5442183E-05 (-0.1990542E-05) number of electron 559.9999990 magnetization augmentation part 35.0696240 magnetization free energy = -0.677586835899E+03 energy without entropy= -0.677586835899E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -34.7564 2 -34.7564 3 -34.5735 4 -34.5735 5 -34.4433 6 -34.4433 7 -34.4433 8 -34.4433 9 -38.1060 10 -38.5425 11 -38.3490 12 -38.3490 13 -38.4665 14 -38.4665 15 -38.4665 16 -38.4665 17 -94.6372 18 -94.6372 19 -94.6372 20 -94.6372 21 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0.590E+02 0.432E-05 -.182E+02 -.660E+02 0.178E-12 0.208E+02 0.700E+01 0.000E+00 -.261E+01 0.905E-03 -.408E-06 0.105E-02 0.983E+01 0.194E-05 -.768E+02 -.996E+01 0.149E-12 0.849E+02 0.127E+00 -.847E-21 -.807E+01 -.472E-03 0.115E-06 0.149E-03 -.983E+01 -.194E-05 0.768E+02 0.996E+01 0.357E-12 -.849E+02 -.127E+00 0.847E-21 0.807E+01 0.472E-03 -.115E-06 -.149E-03 ----------------------------------------------------------------------------------------------- 0.223E-10 -.108E-09 0.287E-09 -.263E-12 0.141E-12 -.455E-12 -.240E-13 -.142E-13 0.178E-14 -.222E-10 0.234E-10 -.674E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.28046 0.00000 4.04103 -0.002119 -0.000000 -0.001595 5.38432 0.00000 5.30641 0.002119 -0.000000 0.001595 2.99657 0.00000 8.57557 0.003062 -0.000000 -0.005102 15.66821 0.00000 0.77186 -0.003062 -0.000000 0.005102 22.56552 4.96154 7.93012 0.001361 0.000858 -0.004798 15.51678 4.96154 1.51326 -0.001361 0.000858 0.004798 5.80802 2.93030 1.46529 -0.001361 -0.000858 0.004798 12.85676 2.93030 7.88215 0.001361 -0.000858 -0.004798 9.33239 0.00000 4.67372 0.000000 -0.000000 0.000000 0.00000 0.00000 0.00000 0.000000 -0.000000 0.000000 4.47801 3.94592 4.64973 0.000000 -0.000000 0.000000 14.18677 3.94592 4.69770 0.000000 -0.000000 0.000000 19.24899 3.99621 2.40297 0.003151 0.004741 0.002007 18.83331 3.99621 7.04041 -0.003151 0.004741 -0.002007 9.12455 3.89563 6.99244 -0.003151 -0.004741 -0.002007 9.54023 3.89563 2.35500 0.003151 -0.004741 0.002007 20.92758 5.27507 4.87947 -0.010055 -0.008313 -0.000918 17.15471 5.27507 4.56391 0.010055 -0.008313 0.000918 7.44595 2.61676 4.51594 0.010055 0.008313 0.000918 11.21882 2.61676 4.83150 -0.010055 0.008313 -0.000918 16.76302 2.69371 9.22117 0.002687 -0.004849 0.004904 21.31927 2.69371 0.22221 -0.002687 -0.004849 -0.004904 11.61051 5.19813 0.17424 -0.002687 0.004849 -0.004904 7.05427 5.19813 9.17320 0.002687 0.004849 0.004904 3.82896 0.00000 2.48203 -0.000557 -0.000000 0.001145 14.83582 0.00000 6.86541 0.000557 -0.000000 -0.001145 2.11229 0.00000 5.59048 0.011523 -0.000000 -0.008028 16.55249 0.00000 3.75696 -0.011523 -0.000000 0.008028 22.91629 6.13598 1.50585 -0.007230 0.000497 -0.005147 15.16601 6.13598 7.93752 0.007230 0.000497 0.005147 5.45725 1.75585 7.88955 0.007230 -0.000497 0.005147 13.20753 1.75585 1.45788 -0.007230 -0.000497 -0.005147 20.06410 3.85383 8.66574 0.011022 -0.003426 0.007243 18.01819 3.85383 0.77764 -0.011022 -0.003426 -0.007243 8.30944 4.03800 0.72967 -0.011022 0.003426 -0.007243 10.35534 4.03800 8.61777 0.011022 0.003426 0.007243 20.50898 4.11364 4.04376 0.000788 -0.007323 -0.014726 17.57331 4.11364 5.39961 -0.000788 -0.007323 0.014726 7.86455 3.77819 5.35164 -0.000788 0.007323 0.014726 10.80023 3.77819 3.99579 0.000788 0.007323 -0.014726 20.35578 5.13042 6.23022 0.006181 0.010440 0.005426 17.72651 5.13042 3.21315 -0.006181 0.010440 -0.005426 8.01775 2.76142 3.16518 -0.006181 -0.010440 -0.005426 10.64703 2.76142 6.18225 0.006181 -0.010440 0.005426 20.49507 6.53121 4.23408 -0.004683 0.001763 0.005398 17.58723 6.53121 5.20929 0.004683 0.001763 -0.005398 7.87847 1.36063 5.16132 0.004683 -0.001763 -0.005398 10.78631 1.36063 4.18611 -0.004683 -0.001763 0.005398 20.05844 1.43028 8.86786 -0.008367 -0.002458 0.002597 18.02385 1.43028 0.57552 0.008367 -0.002458 -0.002597 8.31509 6.46156 0.52755 0.008367 0.002458 -0.002597 10.34969 6.46156 8.81989 -0.008367 0.002458 0.002597 20.80164 2.85116 1.61059 0.013169 -0.002352 -0.006638 17.28065 2.85116 7.83278 -0.013169 -0.002352 0.006638 7.57190 5.04068 7.78481 -0.013169 0.002352 0.006638 11.09288 5.04068 1.56262 0.013169 0.002352 -0.006638 22.41328 5.32956 4.98462 0.001083 -0.001174 0.001371 15.66901 5.32956 4.45876 -0.001083 -0.001174 -0.001371 5.96025 2.56228 4.41079 -0.001083 0.001174 -0.001371 12.70453 2.56228 4.93665 0.001083 0.001174 0.001371 3.36968 2.67821 0.11144 -0.003624 0.006225 0.006810 15.29510 2.67821 9.23599 0.003624 0.006225 -0.006810 25.00385 5.21362 9.28396 0.003624 -0.006225 -0.006810 13.07844 5.21362 0.15941 -0.003624 -0.006225 0.006810 0.64380 0.00000 1.98283 -0.001323 -0.000000 -0.001695 18.02098 0.00000 7.36460 0.001323 -0.000000 0.001695 9.80872 0.00000 6.63745 0.011957 -0.000000 -0.012419 8.85606 0.00000 2.70999 -0.011957 -0.000000 0.012419 3.46759 2.74850 6.00622 -0.010850 0.005565 -0.005828 15.19719 2.74850 3.34122 0.010850 0.005565 0.005828 24.90595 5.14334 3.38919 0.010850 -0.005565 0.005828 13.17634 5.14334 6.05418 -0.010850 -0.005565 -0.005828 20.01331 5.65267 1.41702 -0.001085 -0.008239 0.007304 18.06898 5.65267 8.02636 0.001085 -0.008239 -0.007304 8.36022 2.23917 7.97839 0.001085 0.008239 -0.007304 10.30456 2.23917 1.36905 -0.001085 0.008239 0.007304 19.58790 2.36228 6.05840 -0.003407 0.001483 -0.001697 18.49440 2.36228 3.38498 0.003407 0.001483 0.001697 8.78564 5.52956 3.33701 0.003407 -0.001483 0.001697 9.87914 5.52956 6.01043 -0.003407 -0.001483 -0.001697 3.57084 2.95768 3.12809 -0.001314 0.000904 0.002874 15.09394 2.95768 6.21935 0.001314 0.000904 -0.002874 24.80270 4.93415 6.26732 0.001314 -0.000904 -0.002874 13.27959 4.93415 3.17606 -0.001314 -0.000904 0.002874 12.06004 0.00000 8.00014 0.004697 -0.000000 0.013866 6.60474 0.00000 1.34730 -0.004697 -0.000000 -0.013866 1.59489 0.00000 2.22780 0.002411 -0.000000 -0.001308 17.06989 0.00000 7.11963 -0.002411 -0.000000 0.001308 0.14394 0.00000 2.81595 -0.002006 -0.000000 0.001339 18.52083 0.00000 6.53149 0.002006 -0.000000 -0.001339 10.67450 0.00000 7.12181 0.003942 -0.000000 -0.010770 7.99028 0.00000 2.22563 -0.003942 -0.000000 0.010770 9.11812 0.00000 7.31781 -0.010852 -0.000000 0.013363 9.54666 0.00000 2.02962 0.010852 -0.000000 -0.013363 4.10322 2.40352 6.70735 0.009758 0.004672 0.014241 14.56156 2.40352 2.64009 -0.009758 0.004672 -0.014241 24.27032 5.48831 2.68806 -0.009758 -0.004672 -0.014241 13.81197 5.48831 6.75532 0.009758 -0.004672 0.014241 2.94665 1.95769 5.72262 0.000201 -0.000497 0.003081 15.71813 1.95769 3.62482 -0.000201 -0.000497 -0.003081 25.42689 5.93415 3.67279 -0.000201 0.000497 -0.003081 12.65540 5.93415 5.77059 0.000201 0.000497 0.003081 20.35475 5.27590 0.56968 -0.000670 0.003785 0.003121 17.72754 5.27590 8.87369 0.000670 0.003785 -0.003121 8.01878 2.61594 8.82572 0.000670 -0.003785 -0.003121 10.64600 2.61594 0.52171 -0.000670 -0.003785 0.003121 20.84390 5.99053 1.83495 -0.002903 -0.005939 0.000782 17.23839 5.99053 7.60842 0.002903 -0.005939 -0.000782 7.52964 1.90131 7.56045 0.002903 0.005939 -0.000782 11.13514 1.90131 1.78698 -0.002903 0.005939 0.000782 20.03354 2.63621 5.22479 0.002436 -0.001392 0.005308 18.04876 2.63621 4.21859 -0.002436 -0.001392 -0.005308 8.34000 5.25563 4.17062 -0.002436 0.001392 -0.005308 10.32478 5.25563 5.17682 0.002436 0.001392 0.005308 20.13895 1.65729 6.45572 0.005560 -0.002047 0.003671 17.94335 1.65729 2.98766 -0.005560 -0.002047 -0.003671 8.23459 6.23455 2.93969 -0.005560 0.002047 -0.003671 10.43019 6.23455 6.40775 0.005560 0.002047 0.003671 3.64696 1.97455 3.04687 -0.007301 -0.006443 0.003283 15.01782 1.97455 6.30057 0.007301 -0.006443 -0.003283 24.72658 5.91729 6.34854 0.007301 0.006443 -0.003283 13.35571 5.91729 3.09484 -0.007301 0.006443 0.003283 22.13890 3.16807 2.76327 -0.003827 -0.004052 0.002981 15.94339 3.16807 6.68011 0.003827 -0.004052 -0.002981 6.23463 4.72376 6.63214 0.003827 0.004052 -0.002981 12.43015 4.72376 2.71530 -0.003827 0.004052 0.002981 12.99964 0.00000 7.68102 0.011712 -0.000000 -0.008091 5.66514 0.00000 1.66642 -0.011712 -0.000000 0.008091 12.07245 0.00000 8.98251 -0.003012 -0.000000 -0.002767 6.59232 0.00000 0.36492 0.003012 -0.000000 0.002767 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -690.9392436777 eV energy without entropy= -690.9392436777 energy(sigma->0) = -690.93924368 d Force = 0.2130444E-03[ 0.178E-03, 0.248E-03] d Energy = 0.2275938E-03-0.145E-04 d Force = 0.2999281E+00[ 0.300E+00, 0.300E+00] d Ewald = 0.2051415E+00 0.948E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000228 1 .order -0.000216 -0.000250 -0.000182 (g-gl).g = 0.112E-02 g.g = 0.131E-02 gl.gl = 0.253E-02 g(Force) = 0.127E-02 g(Stress)= 0.379E-04 ortho =-0.178E-03 gamma = 0.44438 trial = 0.20267 opt step = 0.74140 (harmonic = 0.74140) maximal distance =0.00330782 next E = -690.939473 (d E = -0.00046) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 19.8 % volume of typ 2: 5.9 % volume of typ 3: 2.5 % volume of typ 4: 2.3 % volume of typ 5: 6.2 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.060 6.073 0.300 8.433 2 2.060 6.073 0.300 8.433 3 2.078 6.108 0.345 8.531 4 2.078 6.108 0.345 8.531 5 2.060 6.083 0.315 8.457 6 2.060 6.083 0.315 8.457 7 2.060 6.083 0.315 8.457 8 2.060 6.083 0.315 8.457 9 0.271 0.433 0.299 1.003 10 0.255 0.398 0.270 0.923 11 0.279 0.441 0.299 1.019 12 0.279 0.441 0.299 1.019 13 0.266 0.411 0.275 0.952 14 0.266 0.411 0.275 0.952 15 0.266 0.411 0.275 0.952 16 0.266 0.411 0.275 0.952 17 1.049 1.917 0.842 3.808 18 1.049 1.917 0.842 3.808 19 1.049 1.917 0.842 3.808 20 1.049 1.917 0.842 3.808 21 1.050 1.910 0.831 3.792 22 1.050 1.910 0.831 3.792 23 1.050 1.910 0.831 3.792 24 1.050 1.910 0.831 3.792 25 1.319 2.864 0.004 4.187 26 1.319 2.864 0.004 4.187 27 1.319 2.855 0.003 4.177 28 1.319 2.855 0.003 4.177 29 1.318 2.871 0.004 4.193 30 1.318 2.871 0.004 4.193 31 1.318 2.871 0.004 4.193 32 1.318 2.871 0.004 4.193 33 1.260 2.933 0.014 4.207 34 1.260 2.933 0.014 4.207 35 1.260 2.933 0.014 4.207 36 1.260 2.933 0.014 4.207 37 1.262 2.929 0.015 4.206 38 1.262 2.929 0.015 4.206 39 1.262 2.929 0.015 4.206 40 1.262 2.929 0.015 4.206 41 1.264 2.934 0.016 4.214 42 1.264 2.934 0.016 4.214 43 1.264 2.934 0.016 4.214 44 1.264 2.934 0.016 4.214 45 1.264 2.935 0.016 4.215 46 1.264 2.935 0.016 4.215 47 1.264 2.935 0.016 4.215 48 1.264 2.935 0.016 4.215 49 1.260 2.932 0.015 4.207 50 1.260 2.932 0.015 4.207 51 1.260 2.932 0.015 4.207 52 1.260 2.932 0.015 4.207 53 1.263 2.927 0.015 4.205 54 1.263 2.927 0.015 4.205 55 1.263 2.927 0.015 4.205 56 1.263 2.927 0.015 4.205 57 1.260 2.937 0.015 4.212 58 1.260 2.937 0.015 4.212 59 1.260 2.937 0.015 4.212 60 1.260 2.937 0.015 4.212 61 1.271 2.905 0.018 4.194 62 1.271 2.905 0.018 4.194 63 1.271 2.905 0.018 4.194 64 1.271 2.905 0.018 4.194 65 1.233 2.991 0.013 4.236 66 1.233 2.991 0.013 4.236 67 1.231 3.005 0.012 4.248 68 1.231 3.005 0.012 4.248 69 1.240 2.977 0.012 4.229 70 1.240 2.977 0.012 4.229 71 1.240 2.977 0.012 4.229 72 1.240 2.977 0.012 4.229 73 1.244 2.972 0.013 4.229 74 1.244 2.972 0.013 4.229 75 1.244 2.972 0.013 4.229 76 1.244 2.972 0.013 4.229 77 1.238 2.987 0.013 4.238 78 1.238 2.987 0.013 4.238 79 1.238 2.987 0.013 4.238 80 1.238 2.987 0.013 4.238 81 1.234 2.998 0.012 4.243 82 1.234 2.998 0.012 4.243 83 1.234 2.998 0.012 4.243 84 1.234 2.998 0.012 4.243 85 1.241 2.965 0.013 4.219 86 1.241 2.965 0.013 4.219 87 0.149 0.006 0.000 0.155 88 0.149 0.006 0.000 0.155 89 0.154 0.006 0.000 0.160 90 0.154 0.006 0.000 0.160 91 0.143 0.006 0.000 0.150 92 0.143 0.006 0.000 0.150 93 0.155 0.006 0.000 0.161 94 0.155 0.006 0.000 0.161 95 0.142 0.006 0.000 0.148 96 0.142 0.006 0.000 0.148 97 0.142 0.006 0.000 0.148 98 0.142 0.006 0.000 0.148 99 0.148 0.006 0.000 0.154 100 0.148 0.006 0.000 0.154 101 0.148 0.006 0.000 0.154 102 0.148 0.006 0.000 0.154 103 0.149 0.006 0.000 0.155 104 0.149 0.006 0.000 0.155 105 0.149 0.006 0.000 0.155 106 0.149 0.006 0.000 0.155 107 0.147 0.006 0.000 0.154 108 0.147 0.006 0.000 0.154 109 0.147 0.006 0.000 0.154 110 0.147 0.006 0.000 0.154 111 0.149 0.006 0.000 0.155 112 0.149 0.006 0.000 0.155 113 0.149 0.006 0.000 0.155 114 0.149 0.006 0.000 0.155 115 0.150 0.006 0.000 0.156 116 0.150 0.006 0.000 0.156 117 0.150 0.006 0.000 0.156 118 0.150 0.006 0.000 0.156 119 0.147 0.006 0.000 0.154 120 0.147 0.006 0.000 0.154 121 0.147 0.006 0.000 0.154 122 0.147 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 0.147 0.006 0.000 0.153 128 0.147 0.006 0.000 0.153 129 0.149 0.006 0.000 0.155 130 0.149 0.006 0.000 0.155 -------------------------------------------------- tot 111.76 249.92 12.32 374.00 total amount of memory used by VASP MPI-rank0 360998. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 228167. kBytes fftplans : 8708. kBytes grid : 43057. kBytes one-center: 1054. kBytes wavefun : 50012. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 306098.688 User time (sec): 306012.772 System time (sec): 85.906 Elapsed time (sec): 306857.282 Maximum memory used (kb): 451828. Average memory used (kb): N/A Minor page faults: 2982568 Major page faults: 0 Voluntary context switches: 6981