vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2023.03.03 14:50:31 running on 32 total cores distrk: each k-point on 32 cores, 1 groups distr: one band on NCORE= 1 cores, 32 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = kainite_222_800_D2_0.08_e3 PREC = Normal ENCUT = 800 IBRION = 2 NSW = 600 ISIF = 3 NELMIN = 2 EDIFF = 1.0e-03 EDIFFG = -0.080000000000000002 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) 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= 0.0003 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0005 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0007 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0041 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 6 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: kainite_222_800_D2_0.08_e3 positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.691 0.000 0.419- 45 2.78 48 2.78 57 2.93 60 2.93 29 3.22 32 3.22 26 3.34 28 3.38 17 3.47 20 3.47 9 3.91 4 4.26 2 0.309 0.000 0.581- 47 2.78 46 2.78 58 2.93 59 2.93 30 3.22 31 3.22 25 3.34 27 3.38 19 3.47 18 3.47 9 3.91 3 4.26 3 0.193 0.000 0.939- 52 2.79 49 2.79 61 2.83 64 2.83 27 3.09 25 3.16 30 3.22 31 3.22 22 3.39 23 3.39 10 3.88 7 4.25 6 4.25 2 4.26 4 0.807 0.000 0.061- 50 2.79 51 2.79 62 2.83 63 2.83 28 3.09 26 3.16 32 3.22 29 3.22 21 3.39 24 3.39 10 3.88 8 4.25 5 4.25 1 4.26 5 0.888 0.613 0.848- 33 2.82 61 2.83 63 2.84 41 2.84 69 2.88 83 2.92 57 3.08 29 3.09 85 3.27 22 3.41 17 3.56 11 3.68 7 3.92 14 3.97 4 4.25 6 0.499 0.613 0.152- 34 2.82 62 2.83 64 2.84 42 2.84 70 2.88 84 2.92 58 3.08 30 3.09 86 3.27 21 3.41 18 3.56 12 3.68 8 3.92 13 3.97 3 4.25 7 0.112 0.387 0.152- 35 2.82 63 2.83 61 2.84 43 2.84 71 2.88 81 2.92 59 3.08 31 3.09 86 3.27 24 3.41 19 3.56 11 3.68 5 3.92 16 3.97 3 4.25 8 0.501 0.387 0.848- 36 2.82 64 2.83 62 2.84 44 2.84 72 2.88 82 2.92 60 3.08 32 3.09 85 3.27 23 3.41 20 3.56 12 3.68 6 3.92 15 3.97 4 4.25 9 0.500 0.000 0.500- 46 2.04 48 2.04 47 2.04 45 2.04 67 2.09 68 2.09 1 3.91 2 3.91 10 0.000 0.000 0.000- 49 2.04 51 2.04 50 2.04 52 2.04 65 2.16 66 2.16 3 3.88 4 3.88 11 0.000 0.500 0.500- 81 2.04 83 2.04 57 2.06 59 2.06 69 2.08 71 2.08 5 3.68 7 3.68 12 0.500 0.500 0.500- 82 2.04 84 2.04 58 2.06 60 2.06 70 2.08 72 2.08 6 3.68 8 3.68 13 0.752 0.497 0.248- 34 2.02 37 2.04 42 2.07 53 2.08 73 2.11 78 2.13 6 3.97 14 0.751 0.497 0.752- 33 2.02 38 2.04 41 2.07 54 2.08 74 2.11 77 2.13 5 3.97 15 0.248 0.503 0.752- 36 2.02 39 2.04 44 2.07 55 2.08 75 2.11 80 2.13 8 3.97 16 0.249 0.503 0.248- 35 2.02 40 2.04 43 2.07 56 2.08 76 2.11 79 2.13 7 3.97 17 0.766 0.662 0.517- 37 1.47 41 1.47 45 1.47 57 1.48 1 3.47 5 3.56 18 0.572 0.662 0.483- 38 1.47 42 1.47 46 1.47 58 1.48 2 3.47 6 3.56 19 0.234 0.338 0.483- 39 1.47 43 1.47 47 1.47 59 1.48 2 3.47 7 3.56 20 0.428 0.338 0.517- 40 1.47 44 1.47 48 1.47 60 1.48 1 3.47 8 3.56 21 0.734 0.335 0.986- 62 1.46 34 1.48 50 1.48 54 1.48 4 3.39 6 3.41 22 0.931 0.335 0.014- 61 1.46 33 1.48 49 1.48 53 1.48 3 3.39 5 3.41 23 0.266 0.665 0.014- 64 1.46 36 1.48 52 1.48 56 1.48 3 3.39 8 3.41 24 0.069 0.665 0.986- 63 1.46 35 1.48 51 1.48 55 1.48 4 3.39 7 3.41 25 0.212 0.000 0.274- 3 3.16 2 3.34 26 0.788 0.000 0.726- 4 3.16 1 3.34 27 0.140 0.000 0.623- 3 3.09 2 3.38 28 0.860 0.000 0.377- 4 3.09 1 3.38 29 0.789 0.780 0.136- 5 3.09 4 3.22 1 3.22 30 0.431 0.780 0.864- 6 3.09 3 3.22 2 3.22 31 0.211 0.220 0.864- 7 3.09 3 3.22 2 3.22 32 0.569 0.220 0.136- 8 3.09 4 3.22 1 3.22 33 0.839 0.465 0.915- 22 1.48 14 2.02 5 2.82 34 0.696 0.465 0.085- 21 1.48 13 2.02 6 2.82 35 0.161 0.535 0.085- 24 1.48 16 2.02 7 2.82 36 0.304 0.535 0.915- 23 1.48 15 2.02 8 2.82 37 0.803 0.537 0.414- 17 1.47 13 2.04 38 0.660 0.537 0.586- 18 1.47 14 2.04 39 0.197 0.463 0.586- 19 1.47 15 2.04 40 0.340 0.463 0.414- 20 1.47 16 2.04 41 0.763 0.624 0.657- 17 1.47 14 2.07 5 2.84 42 0.613 0.624 0.343- 18 1.47 13 2.07 6 2.84 43 0.237 0.376 0.343- 19 1.47 16 2.07 7 2.84 44 0.387 0.376 0.657- 20 1.47 15 2.07 8 2.84 45 0.659 0.828 0.471- 17 1.47 9 2.04 1 2.78 46 0.512 0.828 0.529- 18 1.47 9 2.04 2 2.78 47 0.341 0.172 0.529- 19 1.47 9 2.04 2 2.78 48 0.488 0.172 0.471- 20 1.47 9 2.04 1 2.78 49 0.985 0.173 0.963- 22 1.48 10 2.04 3 2.79 50 0.842 0.173 0.037- 21 1.48 10 2.04 4 2.79 51 0.015 0.827 0.037- 24 1.48 10 2.04 4 2.79 52 0.158 0.827 0.963- 23 1.48 10 2.04 3 2.79 53 0.892 0.369 0.156- 22 1.48 13 2.08 54 0.739 0.369 0.844- 21 1.48 14 2.08 55 0.108 0.631 0.844- 24 1.48 15 2.08 56 0.261 0.631 0.156- 23 1.48 16 2.08 57 0.840 0.665 0.526- 17 1.48 11 2.06 1 2.93 5 3.08 58 0.495 0.665 0.474- 18 1.48 12 2.06 2 2.93 6 3.08 59 0.160 0.335 0.474- 19 1.48 11 2.06 2 2.93 7 3.08 60 0.505 0.335 0.526- 20 1.48 12 2.06 1 2.93 8 3.08 61 0.006 0.333 0.018- 22 1.46 5 2.83 3 2.83 7 2.84 62 0.660 0.333 0.982- 21 1.46 6 2.83 4 2.83 8 2.84 63 0.994 0.667 0.982- 24 1.46 7 2.83 4 2.83 5 2.84 64 0.340 0.667 0.018- 23 1.46 8 2.83 3 2.83 6 2.84 65 0.040 0.000 0.219- 87 1.00 89 1.00 10 2.16 66 0.960 0.000 0.781- 88 1.00 90 1.00 10 2.16 67 0.521 0.000 0.720- 93 1.00 91 1.00 9 2.09 68 0.479 0.000 0.280- 94 1.00 92 1.00 9 2.09 69 0.039 0.348 0.652- 99 1.00 95 1.00 11 2.08 5 2.88 70 0.614 0.348 0.348- 100 1.00 96 1.00 12 2.08 6 2.88 71 0.961 0.652 0.348- 101 1.00 97 1.00 11 2.08 7 2.88 72 0.386 0.652 0.652- 102 1.00 98 1.00 12 2.08 8 2.88 73 0.667 0.717 0.147- 103 1.00 107 1.00 13 2.11 74 0.616 0.717 0.853- 104 1.00 108 1.00 14 2.11 75 0.333 0.283 0.853- 105 1.00 109 1.00 15 2.11 76 0.384 0.283 0.147- 106 1.00 110 1.00 16 2.11 77 0.884 0.271 0.648- 111 1.00 115 1.00 14 2.13 78 0.845 0.271 0.352- 112 1.00 116 1.00 13 2.13 79 0.116 0.729 0.352- 113 1.00 117 1.00 16 2.13 80 0.155 0.729 0.648- 114 1.00 118 1.00 15 2.13 81 0.011 0.372 0.343- 123 1.00 119 1.00 11 2.04 7 2.92 82 0.617 0.372 0.657- 124 1.00 120 1.00 12 2.04 8 2.92 83 0.989 0.628 0.657- 125 1.00 121 1.00 11 2.04 5 2.92 84 0.383 0.628 0.343- 126 1.00 122 1.00 12 2.04 6 2.92 85 0.647 0.000 0.842- 129 1.00 127 1.00 5 3.27 8 3.27 86 0.353 0.000 0.158- 130 1.00 128 1.00 6 3.27 7 3.27 87 0.091 0.000 0.231- 65 1.00 88 0.909 0.000 0.769- 66 1.00 89 0.014 0.000 0.305- 65 1.00 90 0.986 0.000 0.695- 66 1.00 91 0.571 0.000 0.753- 67 1.00 92 0.429 0.000 0.247- 68 1.00 93 0.500 0.000 0.812- 67 1.00 94 0.500 0.000 0.188- 68 1.00 95 0.097 0.300 0.724- 69 1.00 96 0.603 0.300 0.276- 70 1.00 97 0.903 0.700 0.276- 71 1.00 98 0.397 0.700 0.724- 72 1.00 99 0.057 0.250 0.634- 69 1.00 100 0.693 0.250 0.366- 70 1.00 101 0.943 0.750 0.366- 71 1.00 102 0.307 0.750 0.634- 72 1.00 103 0.711 0.730 0.140- 73 1.00 104 0.559 0.730 0.860- 74 1.00 105 0.289 0.270 0.860- 75 1.00 106 0.441 0.270 0.140- 76 1.00 107 0.600 0.808 0.198- 73 1.00 108 0.592 0.808 0.802- 74 1.00 109 0.400 0.192 0.802- 75 1.00 110 0.408 0.192 0.198- 76 1.00 111 0.958 0.214 0.651- 77 1.00 112 0.829 0.214 0.349- 78 1.00 113 0.042 0.786 0.349- 79 1.00 114 0.171 0.786 0.651- 80 1.00 115 0.898 0.188 0.695- 77 1.00 116 0.914 0.188 0.305- 78 1.00 117 0.102 0.812 0.305- 79 1.00 118 0.086 0.812 0.695- 80 1.00 119 0.075 0.251 0.327- 81 1.00 120 0.674 0.251 0.673- 82 1.00 121 0.925 0.749 0.673- 83 1.00 122 0.326 0.749 0.327- 84 1.00 123 0.948 0.410 0.293- 81 1.00 124 0.642 0.410 0.707- 82 1.00 125 0.052 0.590 0.707- 83 1.00 126 0.358 0.590 0.293- 84 1.00 127 0.692 0.000 0.801- 85 1.00 128 0.308 0.000 0.199- 86 1.00 129 0.649 0.000 0.947- 85 1.00 130 0.351 0.000 0.053- 86 1.00 LATTYP: Found a base centered monoclinic cell. ALAT = 19.6742000000 B/A-ratio = 0.8225188318 C/A-ratio = 0.4824287643 COS(beta) = -0.0850691279 Lattice vectors: A1 = ( 9.8371000000, -8.0912000000, 0.0000000000) A2 = ( 9.8371000000, 8.0912000000, 0.0000000000) A3 = ( -0.8074251200, 0.0000000000, 9.4569941600) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 4 operations were pure point group operations) out of a pool of 4 trial point group operations. The static configuration has the point symmetry C_2h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a base centered monoclinic supercell. Subroutine GETGRP returns: Found 4 space group operations (whereof 4 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic configuration has the point symmetry C_2h. Subroutine INISYM returns: Found 4 space group operations (whereof 4 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1505.4389 direct lattice vectors reciprocal lattice vectors 19.674200000 0.000000000 0.000000000 0.050827988 -0.061795531 0.004339624 9.837100000 8.091200000 0.000000000 0.000000000 0.123591062 0.000000000 -0.807425120 0.000000000 9.456994160 0.000000000 0.000000000 0.105741844 length of vectors 19.674200000 12.737191757 9.491399995 0.080131170 0.123591062 0.105741844 position of ions in fractional coordinates (direct lattice) 0.691460000 0.000000000 0.419400000 0.308540000 0.000000000 0.580600000 0.192740000 0.000000000 0.939440000 0.807260000 0.000000000 0.060560000 0.888260000 0.612660000 0.847730000 0.499080000 0.612660000 0.152270000 0.111740000 0.387340000 0.152270000 0.500920000 0.387340000 0.847730000 0.500000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 1.000000000 0.500000000 0.500000000 0.500000000 0.500000000 0.500000000 0.751640000 0.497000000 0.248220000 0.751360000 0.497000000 0.751780000 0.248360000 0.503000000 0.751780000 0.248640000 0.503000000 0.248220000 0.765900000 0.662460000 0.516960000 0.571640000 0.662460000 0.483040000 0.234100000 0.337540000 0.483040000 0.428360000 0.337540000 0.516960000 0.733990000 0.335000000 0.986470000 0.931010000 0.335000000 0.013530000 0.266010000 0.665000000 0.013530000 0.068990000 0.665000000 0.986470000 0.212370000 0.000000000 0.273540000 0.787630000 0.000000000 0.726460000 0.139660000 0.000000000 0.623040000 0.860340000 0.000000000 0.376960000 0.789240000 0.779560000 0.135600000 0.431200000 0.779560000 0.864400000 0.210760000 0.220440000 0.864400000 0.568800000 0.220440000 0.135600000 0.838750000 0.465340000 0.915390000 0.695910000 0.465340000 0.084610000 0.161250000 0.534660000 0.084610000 0.304090000 0.534660000 0.915390000 0.802800000 0.536940000 0.414190000 0.660260000 0.536940000 0.585810000 0.197200000 0.463060000 0.585810000 0.339740000 0.463060000 0.414190000 0.763030000 0.624260000 0.657470000 0.612710000 0.624260000 0.342530000 0.236970000 0.375740000 0.342530000 0.387290000 0.375740000 0.657470000 0.659410000 0.828200000 0.471410000 0.512390000 0.828200000 0.528590000 0.340590000 0.171800000 0.528590000 0.487610000 0.171800000 0.471410000 0.985270000 0.172720000 0.963080000 0.842010000 0.172720000 0.036920000 0.014730000 0.827280000 0.036920000 0.157990000 0.827280000 0.963080000 0.892230000 0.368580000 0.156360000 0.739190000 0.368580000 0.843640000 0.107770000 0.631420000 0.843640000 0.260810000 0.631420000 0.156360000 0.839970000 0.665220000 0.526210000 0.494810000 0.665220000 0.473790000 0.160030000 0.334780000 0.473790000 0.505190000 0.334780000 0.526210000 0.006410000 0.333200000 0.017790000 0.660390000 0.333200000 0.982210000 0.993590000 0.666800000 0.982210000 0.339610000 0.666800000 0.017790000 0.040070000 0.000000000 0.219130000 0.959930000 0.000000000 0.780870000 0.520950000 0.000000000 0.719990000 0.479050000 0.000000000 0.280010000 0.038650000 0.347820000 0.651940000 0.613530000 0.347820000 0.348060000 0.961350000 0.652180000 0.348060000 0.386470000 0.652180000 0.651940000 0.667320000 0.716940000 0.146570000 0.615740000 0.716940000 0.853430000 0.332680000 0.283060000 0.853430000 0.384260000 0.283060000 0.146570000 0.884290000 0.270980000 0.648430000 0.844730000 0.270980000 0.351570000 0.115710000 0.729020000 0.351570000 0.155270000 0.729020000 0.648430000 0.010660000 0.371980000 0.342530000 0.617360000 0.371980000 0.657470000 0.989340000 0.628020000 0.657470000 0.382640000 0.628020000 0.342530000 0.646900000 0.000000000 0.842000000 0.353100000 0.000000000 0.158000000 0.091000000 0.000000000 0.231000000 0.909000000 0.000000000 0.769000000 0.014000000 0.000000000 0.305000000 0.986000000 0.000000000 0.695000000 0.570600000 0.000000000 0.753000000 0.429400000 0.000000000 0.247000000 0.500000000 0.000000000 0.812000000 0.500000000 0.000000000 0.188000000 0.096900000 0.300000000 0.724000000 0.603100000 0.300000000 0.276000000 0.903100000 0.700000000 0.276000000 0.396900000 0.700000000 0.724000000 0.057400000 0.249800000 0.634000000 0.692800000 0.249800000 0.366000000 0.942600000 0.750200000 0.366000000 0.307200000 0.750200000 0.634000000 0.710800000 0.730000000 0.140000000 0.559200000 0.730000000 0.860000000 0.289200000 0.270000000 0.860000000 0.440800000 0.270000000 0.140000000 0.600100000 0.807800000 0.198000000 0.592100000 0.807800000 0.802000000 0.399900000 0.192200000 0.802000000 0.407900000 0.192200000 0.198000000 0.957800000 0.213600000 0.651000000 0.828600000 0.213600000 0.349000000 0.042200000 0.786400000 0.349000000 0.171400000 0.786400000 0.651000000 0.897700000 0.187800000 0.695000000 0.914500000 0.187800000 0.305000000 0.102300000 0.812200000 0.305000000 0.085500000 0.812200000 0.695000000 0.075200000 0.250800000 0.327000000 0.674000000 0.250800000 0.673000000 0.924800000 0.749200000 0.673000000 0.326000000 0.749200000 0.327000000 0.947800000 0.410000000 0.293000000 0.642200000 0.410000000 0.707000000 0.052200000 0.590000000 0.707000000 0.357800000 0.590000000 0.293000000 0.692100000 0.000000000 0.801000000 0.307900000 0.000000000 0.199000000 0.649000000 0.000000000 0.947300000 0.351000000 0.000000000 0.052700000 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.025413994 -0.030897765 0.002169812 0.500000000 -0.000000000 0.000000000 0.000000000 0.061795531 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.052870922 0.000000000 0.000000000 0.500000000 Length of vectors 0.040065585 0.061795531 0.052870922 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 6 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 2.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 2.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.025414 -0.030898 0.002170 2.000000 0.000000 0.061796 0.000000 1.000000 0.000000 0.000000 0.052871 1.000000 0.025414 -0.030898 0.055041 2.000000 0.000000 0.061796 0.052871 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 352 number of dos NEDOS = 301 number of ions NIONS = 130 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = 882000 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 27466 dimension x,y,z NGX = 140 NGY = 90 NGZ = 70 dimension x,y,z NGXF= 280 NGYF= 180 NGZF= 140 support grid NGXF= 280 NGYF= 180 NGZF= 140 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 11.83, 11.75, 12.26 a.u. NGXF,Y,Z is equivalent to a cutoff of 23.66, 23.49, 24.52 a.u. SYSTEM = kainite_222_800_D2_0.08_e3 POSCAR = kainite_222_800_D2_0.08_e3 Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 800.0 eV 58.80 Ry 7.67 a.u. 45.37 29.37 21.89*2*pi/ulx,y,z ENINI = 800.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-02 stopping-criterion for ELM LREAL = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 ROPT = 0.00000 0.00000 Ionic relaxation EDIFFG = -.8E-01 stopping-criterion for IOM NSW = 600 number of steps for IOM NBLOCK = 1; KBLOCK = 600 inner block; outer block IBRION = 2 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 1 steps in history (QN), initial steepest desc. (CG) ISIF = 3 stress and relaxation IWAVPR = 11 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.885E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 39.10 24.30 32.07 35.45 16.00 1.00 Ionic Valenz ZVAL = 9.00 2.00 6.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 560.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.71E-06 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 11.58 78.15 Fermi-wavevector in a.u.,A,eV,Ry = 1.177379 2.224925 18.860701 1.386222 Thomas-Fermi vector in A = 2.313727 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type LIBXC = F Libxc VOSKOWN = 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Optional k-point grid parameters LKPOINTS_OPT = F use optional k-point grid KPOINTS_OPT_MODE= 1 mode for optional k-point grid Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- conjugate gradient relaxation of ions charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 72 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1505.44 direct lattice vectors reciprocal lattice vectors 19.674200000 0.000000000 0.000000000 0.050827988 -0.061795531 0.004339624 9.837100000 8.091200000 0.000000000 0.000000000 0.123591062 0.000000000 -0.807425120 0.000000000 9.456994160 0.000000000 0.000000000 0.105741844 length of vectors 19.674200000 12.737191757 9.491399995 0.080131170 0.123591062 0.105741844 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.02541399 -0.03089777 0.00216981 0.250 0.00000000 0.06179553 0.00000000 0.125 0.00000000 0.00000000 0.05287092 0.125 0.02541399 -0.03089777 0.05504073 0.250 0.00000000 0.06179553 0.05287092 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.69146000 0.00000000 0.41940000 0.30854000 0.00000000 0.58060000 0.19274000 0.00000000 0.93944000 0.80726000 0.00000000 0.06056000 0.88826000 0.61266000 0.84773000 0.49908000 0.61266000 0.15227000 0.11174000 0.38734000 0.15227000 0.50092000 0.38734000 0.84773000 0.50000000 0.00000000 0.50000000 0.00000000 0.00000000 0.00000000 0.00000000 0.50000000 0.50000000 0.50000000 0.50000000 0.50000000 0.75164000 0.49700000 0.24822000 0.75136000 0.49700000 0.75178000 0.24836000 0.50300000 0.75178000 0.24864000 0.50300000 0.24822000 0.76590000 0.66246000 0.51696000 0.57164000 0.66246000 0.48304000 0.23410000 0.33754000 0.48304000 0.42836000 0.33754000 0.51696000 0.73399000 0.33500000 0.98647000 0.93101000 0.33500000 0.01353000 0.26601000 0.66500000 0.01353000 0.06899000 0.66500000 0.98647000 0.21237000 0.00000000 0.27354000 0.78763000 0.00000000 0.72646000 0.13966000 0.00000000 0.62304000 0.86034000 0.00000000 0.37696000 0.78924000 0.77956000 0.13560000 0.43120000 0.77956000 0.86440000 0.21076000 0.22044000 0.86440000 0.56880000 0.22044000 0.13560000 0.83875000 0.46534000 0.91539000 0.69591000 0.46534000 0.08461000 0.16125000 0.53466000 0.08461000 0.30409000 0.53466000 0.91539000 0.80280000 0.53694000 0.41419000 0.66026000 0.53694000 0.58581000 0.19720000 0.46306000 0.58581000 0.33974000 0.46306000 0.41419000 0.76303000 0.62426000 0.65747000 0.61271000 0.62426000 0.34253000 0.23697000 0.37574000 0.34253000 0.38729000 0.37574000 0.65747000 0.65941000 0.82820000 0.47141000 0.51239000 0.82820000 0.52859000 0.34059000 0.17180000 0.52859000 0.48761000 0.17180000 0.47141000 0.98527000 0.17272000 0.96308000 0.84201000 0.17272000 0.03692000 0.01473000 0.82728000 0.03692000 0.15799000 0.82728000 0.96308000 0.89223000 0.36858000 0.15636000 0.73919000 0.36858000 0.84364000 0.10777000 0.63142000 0.84364000 0.26081000 0.63142000 0.15636000 0.83997000 0.66522000 0.52621000 0.49481000 0.66522000 0.47379000 0.16003000 0.33478000 0.47379000 0.50519000 0.33478000 0.52621000 0.00641000 0.33320000 0.01779000 0.66039000 0.33320000 0.98221000 0.99359000 0.66680000 0.98221000 0.33961000 0.66680000 0.01779000 0.04007000 0.00000000 0.21913000 0.95993000 0.00000000 0.78087000 0.52095000 0.00000000 0.71999000 0.47905000 0.00000000 0.28001000 0.03865000 0.34782000 0.65194000 0.61353000 0.34782000 0.34806000 0.96135000 0.65218000 0.34806000 0.38647000 0.65218000 0.65194000 0.66732000 0.71694000 0.14657000 0.61574000 0.71694000 0.85343000 0.33268000 0.28306000 0.85343000 0.38426000 0.28306000 0.14657000 0.88429000 0.27098000 0.64843000 0.84473000 0.27098000 0.35157000 0.11571000 0.72902000 0.35157000 0.15527000 0.72902000 0.64843000 0.01066000 0.37198000 0.34253000 0.61736000 0.37198000 0.65747000 0.98934000 0.62802000 0.65747000 0.38264000 0.62802000 0.34253000 0.64690000 0.00000000 0.84200000 0.35310000 0.00000000 0.15800000 0.09100000 0.00000000 0.23100000 0.90900000 0.00000000 0.76900000 0.01400000 0.00000000 0.30500000 0.98600000 0.00000000 0.69500000 0.57060000 0.00000000 0.75300000 0.42940000 0.00000000 0.24700000 0.50000000 0.00000000 0.81200000 0.50000000 0.00000000 0.18800000 0.09690000 0.30000000 0.72400000 0.60310000 0.30000000 0.27600000 0.90310000 0.70000000 0.27600000 0.39690000 0.70000000 0.72400000 0.05740000 0.24980000 0.63400000 0.69280000 0.24980000 0.36600000 0.94260000 0.75020000 0.36600000 0.30720000 0.75020000 0.63400000 0.71080000 0.73000000 0.14000000 0.55920000 0.73000000 0.86000000 0.28920000 0.27000000 0.86000000 0.44080000 0.27000000 0.14000000 0.60010000 0.80780000 0.19800000 0.59210000 0.80780000 0.80200000 0.39990000 0.19220000 0.80200000 0.40790000 0.19220000 0.19800000 0.95780000 0.21360000 0.65100000 0.82860000 0.21360000 0.34900000 0.04220000 0.78640000 0.34900000 0.17140000 0.78640000 0.65100000 0.89770000 0.18780000 0.69500000 0.91450000 0.18780000 0.30500000 0.10230000 0.81220000 0.30500000 0.08550000 0.81220000 0.69500000 0.07520000 0.25080000 0.32700000 0.67400000 0.25080000 0.67300000 0.92480000 0.74920000 0.67300000 0.32600000 0.74920000 0.32700000 0.94780000 0.41000000 0.29300000 0.64220000 0.41000000 0.70700000 0.05220000 0.59000000 0.70700000 0.35780000 0.59000000 0.29300000 0.69210000 0.00000000 0.80100000 0.30790000 0.00000000 0.19900000 0.64900000 0.00000000 0.94730000 0.35100000 0.00000000 0.05270000 position of ions in cartesian coordinates (Angst): 13.26528824 0.00000000 3.96626335 5.60148664 0.00000000 5.49073081 3.03347785 0.00000000 8.88427859 15.83329703 0.00000000 0.57271557 22.81812408 4.95715459 8.01697766 15.72285080 4.95715459 1.44001650 5.88575080 3.13404541 1.44001650 12.98102408 3.13404541 8.01697766 9.43338744 0.00000000 4.72849708 0.00000000 0.00000000 0.00000000 4.51483744 4.04560000 4.72849708 14.35193744 4.04560000 4.72849708 19.47653532 4.02132640 2.34741509 19.06443956 4.02132640 7.10957907 9.22733956 4.06987360 7.10957907 9.63943532 4.06987360 2.34741509 21.16774856 5.36009635 4.88888770 17.37322632 5.36009635 4.56810646 7.53612632 2.73110365 4.56810646 11.33064856 2.73110365 4.88888770 16.93959390 2.71055200 9.32904103 21.60138098 2.71055200 0.12795313 11.76428098 5.38064800 0.12795313 7.10249390 5.38064800 9.32904103 3.95734679 0.00000000 2.58686618 14.90942809 0.00000000 6.87012798 2.24464063 0.00000000 5.89208564 16.62213425 0.00000000 3.56490852 23.08678844 6.30757587 1.28236841 15.45418644 6.30757587 8.17462575 5.61708644 1.78362413 8.17462575 13.24968844 1.78362413 1.28236841 20.34022248 3.76515901 8.65683788 18.20075240 3.76515901 0.80015628 8.36365240 4.32604099 0.80015628 10.50312248 4.32604099 8.65683788 20.74195282 4.34448893 3.91699241 17.79902206 4.34448893 5.54000175 7.96192206 3.74671107 5.54000175 10.90485282 3.74671107 3.91699241 20.62205508 5.05101251 6.21768995 17.91891980 5.05101251 3.23930421 8.08181980 3.04018749 3.23930421 10.78495508 3.04018749 6.21768995 20.73982217 6.70113184 4.45812162 17.80115271 6.70113184 4.99887254 7.96405271 1.39006816 4.99887254 10.90272217 1.39006816 4.45812162 20.30584796 1.39751206 9.10784194 18.23512692 1.39751206 0.34915222 8.39802692 6.69368794 0.34915222 10.46874796 6.69368794 9.10784194 21.05342079 2.98225450 1.47869561 17.48755409 2.98225450 7.97829855 7.65045409 5.10894550 7.97829855 11.21632079 5.10894550 1.47869561 22.64469826 5.38242806 4.97636490 15.89627662 5.38242806 4.48062926 6.05917662 2.70877194 4.48062926 12.80759826 2.70877194 4.97636490 3.38946925 2.69598784 0.16823993 15.47730563 2.69598784 9.28875423 25.31440563 5.39521216 9.28875423 13.22656925 5.39521216 0.16823993 0.61141413 0.00000000 2.07231113 18.25536075 0.00000000 7.38468303 9.66793648 0.00000000 6.80894123 9.19883840 0.00000000 2.64805293 3.65555522 2.81428118 6.16539277 15.21121966 2.81428118 3.29160139 25.04831966 5.27691882 3.29160139 13.49265522 5.27691882 6.16539277 20.06325332 5.80090493 1.38611163 18.47772156 5.80090493 8.07088253 8.64062156 2.29029507 8.07088253 10.22615332 2.29029507 1.38611163 19.53979701 2.19255338 6.13219872 19.00117787 2.19255338 3.32479544 9.16407787 5.89864662 3.32479544 9.70269701 5.89864662 6.13219872 3.59236410 3.00976458 3.23930421 15.27441078 3.00976458 6.21768995 25.11151078 5.08143542 6.21768995 13.42946410 5.08143542 3.23930421 12.04738803 0.00000000 7.96278908 6.81938685 0.00000000 1.49420508 1.60383700 0.00000000 2.18456565 17.26293788 0.00000000 7.27242851 0.02917414 0.00000000 2.88438322 18.83760074 0.00000000 6.57261094 10.61810740 0.00000000 7.12111660 8.24866748 0.00000000 2.33587756 9.18147080 0.00000000 7.67907926 9.68530408 0.00000000 1.77791490 4.27298419 2.42736000 6.84686377 14.59379069 2.42736000 2.61013039 24.43089069 5.66384000 2.61013039 14.11008419 5.66384000 6.84686377 3.07469913 2.02118176 5.99573430 15.79207575 2.02118176 3.46125986 25.62917575 6.07001824 3.46125986 12.91179913 6.07001824 5.99573430 21.05246484 5.90657600 1.32397918 17.48851004 5.90657600 8.13301498 7.65141004 2.18462400 8.13301498 11.21536484 2.18462400 1.32397918 19.59302663 6.53607136 1.87248484 18.94794825 6.53607136 7.58450932 9.11084825 1.55512864 7.58450932 9.75592663 1.55512864 1.87248484 20.41951957 1.72828032 6.15650320 18.12145531 1.72828032 3.30049096 8.28435531 6.36291968 3.30049096 10.58241957 6.36291968 6.15650320 18.94777626 1.51952736 6.57261094 19.59319862 1.51952736 2.88438322 9.75609862 6.57167264 2.88438322 9.11067626 6.57167264 6.57261094 3.68261651 2.02927296 3.09243709 15.18415837 2.02927296 6.36455707 25.02125837 6.06192704 6.36455707 13.51971651 6.06192704 3.09243709 22.44384220 3.31739200 2.77089929 16.09713268 3.31739200 6.68609487 6.26003268 4.77380800 6.68609487 12.60674220 4.77380800 2.77089929 12.96976630 0.00000000 7.57505232 5.89700858 0.00000000 1.88194184 12.00368198 0.00000000 8.95861057 6.86309290 0.00000000 0.49838359 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 77341 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 77302 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 77304 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 77444 k-point 5 : 0.5000 0.0000 0.5000 plane waves: 77338 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 77368 maximum and minimum number of plane-waves per node : 77444 77302 maximum number of plane-waves: 77444 maximum index in each direction: IXMAX= 45 IYMAX= 29 IZMAX= 21 IXMIN= -45 IYMIN= -29 IZMIN= -22 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 192 to avoid them WARNING: aliasing errors must be expected set NGY to 120 to avoid them WARNING: aliasing errors must be expected set NGZ to 90 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 632098. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 451196. kBytes fftplans : 11318. kBytes grid : 55673. kBytes one-center: 1054. kBytes wavefun : 82857. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 91 NGY = 59 NGZ = 43 (NGX =280 NGY =180 NGZ =140) gives a total of 230867 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 896 (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 : 4224 total energy-change (2. order) : 0.5112181E+04 (-0.3559234E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889058 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.02375542 eigenvalues EBANDS = -27.42680759 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5112.18089299 eV energy without entropy = 5112.20464841 energy(sigma->0) = 5112.19277070 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5389744E+04 (-0.5249110E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889058 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5417.19474588 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -277.56328988 eV energy without entropy = -277.56328988 energy(sigma->0) = -277.56328988 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) :-0.4613148E+03 (-0.4593536E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889058 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5878.50950387 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -738.87804787 eV energy without entropy = -738.87804787 energy(sigma->0) = -738.87804787 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.1269354E+02 (-0.1265469E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889058 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5891.20304313 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.57158713 eV energy without entropy = -751.57158713 energy(sigma->0) = -751.57158713 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 6624 total energy-change (2. order) :-0.4940377E+00 (-0.4938143E+00) number of electron 559.9999943 magnetization augmentation part 42.7335205 magnetization Broyden mixing: rms(total) = 0.13268E+02 rms(broyden)= 0.13268E+02 rms(prec ) = 0.13772E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13033.94705628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1785.90889058 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5891.69708079 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -752.06562479 eV energy without entropy = -752.06562479 energy(sigma->0) = -752.06562479 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.7773301E+02 (-0.3251834E+02) number of electron 559.9999951 magnetization augmentation part 35.4140319 magnetization Broyden mixing: rms(total) = 0.76665E+01 rms(broyden)= 0.76665E+01 rms(prec ) = 0.77118E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7225 1.7225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -13881.72447906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1845.08344257 PAW double counting = 41968.03664586 -41608.58379227 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -5002.45925630 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.33261331 eV energy without entropy = -674.33261331 energy(sigma->0) = -674.33261331 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1364253E-02 (-0.2158901E+01) number of electron 559.9999950 magnetization augmentation part 35.0152956 magnetization Broyden mixing: rms(total) = 0.12546E+01 rms(broyden)= 0.12546E+01 rms(prec ) = 0.13082E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4075 1.1376 1.6773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14053.62117716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1857.49457490 PAW double counting = 61852.70054807 -61495.53892442 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4840.68382484 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.33397757 eV energy without entropy = -674.33397757 energy(sigma->0) = -674.33397757 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5632 total energy-change (2. order) : 0.1745614E+00 (-0.1246297E+00) number of electron 559.9999950 magnetization augmentation part 35.2588801 magnetization Broyden mixing: rms(total) = 0.39847E+00 rms(broyden)= 0.39847E+00 rms(prec ) = 0.44384E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5368 1.0698 2.0368 1.5037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14066.57574391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1858.44471860 PAW double counting = 64958.38741428 -64601.93466497 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4827.79596607 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.15941617 eV energy without entropy = -674.15941617 energy(sigma->0) = -674.15941617 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.5849521E-02 (-0.2353378E-01) number of electron 559.9999950 magnetization augmentation part 35.2037316 magnetization Broyden mixing: rms(total) = 0.10724E+00 rms(broyden)= 0.10724E+00 rms(prec ) = 0.13094E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5581 2.3903 1.6483 1.0970 1.0970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14109.05184442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1861.40131447 PAW double counting = 66455.71796285 -66100.22851935 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4787.30730610 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.15356665 eV energy without entropy = -674.15356665 energy(sigma->0) = -674.15356665 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5824 total energy-change (2. order) :-0.7655125E-02 (-0.5865207E-02) number of electron 559.9999950 magnetization augmentation part 35.1763527 magnetization Broyden mixing: rms(total) = 0.52769E-01 rms(broyden)= 0.52769E-01 rms(prec ) = 0.63560E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5222 2.3242 1.9958 1.2174 1.1829 0.8908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14121.22552722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.18844929 PAW double counting = 66794.32084658 -66438.88735900 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4775.87245732 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.16122178 eV energy without entropy = -674.16122178 energy(sigma->0) = -674.16122178 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2642913E-02 (-0.1216123E-02) number of electron 559.9999950 magnetization augmentation part 35.1849668 magnetization Broyden mixing: rms(total) = 0.25716E-01 rms(broyden)= 0.25715E-01 rms(prec ) = 0.33812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5702 2.5898 2.1953 1.4355 1.0456 1.0776 1.0776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14123.39909917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.25693699 PAW double counting = 66733.23870928 -66377.66580884 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4773.90942885 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.16386469 eV energy without entropy = -674.16386469 energy(sigma->0) = -674.16386469 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.2732359E-03 (-0.4266181E-03) number of electron 559.9999950 magnetization augmentation part 35.1849668 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1146.99627707 Ewald energy TEWEN = -20916.12196329 -Hartree energ DENC = -14126.76171377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1862.41066014 PAW double counting = 66720.01366895 -66364.38957629 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -4770.75200285 atomic energy EATOM = 35774.44051211 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -674.16413793 eV energy without entropy = -674.16413793 energy(sigma->0) = -674.16413793 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2629 2 -35.2629 3 -34.9281 4 -34.9281 5 -34.8728 6 -34.8728 7 -34.8728 8 -34.8728 9 -39.3431 10 -39.2668 11 -38.7723 12 -38.7723 13 -38.6819 14 -38.6819 15 -38.6819 16 -38.6819 17 -94.8004 18 -94.8004 19 -94.8004 20 -94.8004 21 -94.5628 22 -94.5628 23 -94.5628 24 -94.5628 25 -93.8984 26 -93.8984 27 -93.6411 28 -93.6411 29 -93.2108 30 -93.2108 31 -93.2108 32 -93.2108 33 -74.0647 34 -74.0647 35 -74.0647 36 -74.0647 37 -74.2040 38 -74.2040 39 -74.2040 40 -74.2040 41 -74.3624 42 -74.3624 43 -74.3624 44 -74.3624 45 -74.5045 46 -74.5045 47 -74.5045 48 -74.5045 49 -74.3357 50 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=-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 5715.81637 4155.12930 4258.01983 -0.00001 0.00000 122.35123 E(xc) -2509.31299 -2513.05494 -2515.79725 0.00017 0.00002 0.13581 Local -8623.38144 -4905.13363 -4739.17006 0.00216 -0.00000 -231.76388 n-local -678.42166 -689.19407 -689.44396 0.00220 -0.00504 -0.77991 augment 151.63641 164.97716 169.47247 -0.00121 -0.00001 1.10815 Kinetic 10086.92255 10309.59479 10399.34084 0.07208 0.00374 13.67983 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.43900 -14.08630 -14.18219 -0.00000 0.00000 0.07661 ------------------------------------------------------------------------------------- Total 4.27360 14.98701 11.69547 0.00000 0.00000 7.54039 in kB 4.54822 15.95006 12.44701 0.00000 0.00000 8.02493 external pressure = 10.98 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energy(sigma->0) = -686.30765439 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.1533695E+01 (-0.4677865E+02) number of electron 559.9999987 magnetization augmentation part 35.6242755 magnetization free energy = -0.672630170109E+03 energy without entropy= -0.672630170109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.4658467E+00 (-0.1478734E+01) number of electron 559.9999988 magnetization augmentation part 35.3604194 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0699 1.0699 free energy = -0.673096016810E+03 energy without entropy= -0.673096016810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2846313E+00 (-0.1331305E+00) number of electron 559.9999988 magnetization augmentation part 35.0849379 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4877 1.1477 1.8278 free energy = -0.672811385500E+03 energy without entropy= -0.672811385500E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.6086517E-01 (-0.2415383E-01) number of electron 559.9999988 magnetization augmentation part 35.1703509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5050 2.5048 1.0052 1.0052 free energy = -0.672750520326E+03 energy without entropy= -0.672750520326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.4820156E-02 (-0.4850672E-02) number of electron 559.9999988 magnetization augmentation part 35.1706013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4248 2.4825 1.1644 1.1644 0.8879 free energy = -0.672745700169E+03 energy without entropy= -0.672745700169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.7362045E-03 (-0.1561265E-02) number of electron 559.9999988 magnetization augmentation part 35.1744677 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3902 2.5181 1.3129 1.3129 0.9035 0.9035 free energy = -0.672744963965E+03 energy without entropy= -0.672744963965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.5416336E-03 (-0.1843622E-03) number of electron 559.9999988 magnetization augmentation part 35.1744677 magnetization free energy = -0.672744422331E+03 energy without entropy= -0.672744422331E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2111 2 -35.2111 3 -34.8701 4 -34.8701 5 -35.0036 6 -35.0036 7 -35.0036 8 -35.0036 9 -39.0227 10 -38.8872 11 -39.0192 12 -39.0192 13 -38.9625 14 -38.9625 15 -38.9625 16 -38.9625 17 -95.0929 18 -95.0929 19 -95.0929 20 -95.0929 21 -94.7783 22 -94.7783 23 -94.7783 24 -94.7783 25 -93.8158 26 -93.8158 27 -93.4144 28 -93.4144 29 -93.3153 30 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13.54039 6.07721 3.14354 -0.094409 0.199058 -0.066478 22.50283 3.31497 2.85409 -0.874754 0.068084 -0.569982 16.12573 3.31497 6.75180 0.874754 0.068084 0.569982 6.27303 4.82123 6.72427 0.874754 -0.068084 0.569982 12.65013 4.82123 2.82656 -0.874754 -0.068084 -0.569982 13.00205 0.00000 7.67526 -0.285720 -0.000000 0.250031 5.92111 0.00000 1.87558 0.285720 -0.000000 -0.250031 12.07743 0.00000 8.99584 0.162786 -0.000000 0.611090 6.84573 0.00000 0.55500 -0.162786 -0.000000 -0.611090 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -684.7658029070 eV energy without entropy= -684.7658029070 energy(sigma->0) = -684.76580291 d Force =-0.1873839E+01[-0.709E+01, 0.334E+01] d Energy =-0.1541851E+01-0.332E+00 d Force = 0.1380877E+03[ 0.111E+03, 0.165E+03] d Ewald = 0.5300706E+02 0.851E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 1.541851 1 .order 1.737572 -3.508455 6.983599 (g-gl).g = 0.351E+01 g.g = 0.351E+01 gl.gl = 0.000E+00 g(Force) = 0.333E+01 g(Stress)= 0.183E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.36018 (harmonic = 0.33439) maximal distance =0.02318731 next E = -686.948646 (d E = -0.64099) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2145972E+01 (-0.1918554E+02) number of electron 559.9999940 magnetization augmentation part 34.9446603 magnetization free energy = -0.674890936129E+03 energy without entropy= -0.674890936129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.7672966E-01 (-0.6247193E+00) number of electron 559.9999939 magnetization augmentation part 35.1499477 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3485 1.3485 free energy = -0.674967665791E+03 energy without entropy= -0.674967665791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1007791E+00 (-0.5399158E-01) number of electron 559.9999939 magnetization augmentation part 35.2614553 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4931 1.0316 1.9546 free energy = -0.674866886709E+03 energy without entropy= -0.674866886709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1594220E-01 (-0.1080281E-01) number of electron 559.9999939 magnetization augmentation part 35.1925908 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3977 2.0979 1.0476 1.0476 free energy = -0.674850944512E+03 energy without entropy= -0.674850944512E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.8084628E-03 (-0.1001647E-02) number of electron 559.9999939 magnetization augmentation part 35.1889900 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4007 2.1785 0.8917 1.2663 1.2663 free energy = -0.674850136049E+03 energy without entropy= -0.674850136049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3237571E-03 (-0.1722264E-03) number of electron 559.9999939 magnetization augmentation part 35.1889900 magnetization free energy = -0.674849812292E+03 energy without entropy= -0.674849812292E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.2372 2 -35.2372 3 -34.8898 4 -34.8898 5 -34.9194 6 -34.9194 7 -34.9194 8 -34.9194 9 -39.2170 10 -39.0988 11 -38.8669 12 -38.8669 13 -38.7914 14 -38.7914 15 -38.7914 16 -38.7914 17 -94.9122 18 -94.9122 19 -94.9122 20 -94.9122 21 -94.6338 22 -94.6338 23 -94.6338 24 -94.6338 25 -93.8619 26 -93.8619 27 -93.5548 28 -93.5548 29 -93.2439 30 -93.2439 31 -93.2439 32 -93.2439 33 -74.2560 34 -74.2560 35 -74.2560 36 -74.2560 37 -74.4742 38 -74.4742 39 -74.4742 40 -74.4742 41 -74.4225 42 -74.4225 43 -74.4225 44 -74.4225 45 -74.4207 46 -74.4207 47 -74.4207 48 -74.4207 49 -74.2256 50 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) :-0.8015683E+00 (-0.1219738E+02) number of electron 559.9999989 magnetization augmentation part 35.4358367 magnetization free energy = -0.675651704390E+03 energy without entropy= -0.675651704390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1463695E+00 (-0.3351066E+00) number of electron 559.9999989 magnetization augmentation part 35.0729387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2226 1.2226 free energy = -0.675505334918E+03 energy without entropy= -0.675505334918E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8765741E-01 (-0.3276133E-01) number of electron 559.9999989 magnetization augmentation part 34.9336784 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5155 1.1593 1.8716 free energy = -0.675417677511E+03 energy without entropy= -0.675417677511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1237015E-01 (-0.6544978E-02) number of electron 559.9999989 magnetization augmentation part 35.0400443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5421 2.5204 1.0530 1.0530 free energy = -0.675405307358E+03 energy without entropy= -0.675405307358E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.4664363E-03 (-0.9601765E-03) number of electron 559.9999989 magnetization augmentation part 35.0400443 magnetization free energy = -0.675404840921E+03 energy without entropy= -0.675404840921E+03 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0.908E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30432 -0.00000 4.03264 0.166993 -0.000000 -0.005762 5.61842 -0.00000 5.54267 -0.166993 -0.000000 0.005762 3.07225 -0.00000 8.94992 0.081985 -0.000000 -0.031129 15.85049 -0.00000 0.62540 -0.081985 -0.000000 0.031129 22.87790 4.99907 8.12945 -0.001453 -0.004723 -0.076483 15.74687 4.99907 1.50683 0.001453 -0.004723 0.076483 5.89586 3.15797 1.47635 0.001453 0.004723 0.076483 13.02689 3.15797 8.09897 -0.001453 0.004723 -0.076483 9.46137 -0.00000 4.78766 -0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 0.000000 4.53587 4.07852 4.77242 -0.000000 -0.000000 0.000000 14.38688 4.07852 4.80290 -0.000000 -0.000000 0.000000 19.51114 4.05606 2.41852 -0.014470 -0.082373 0.002013 19.11363 4.05606 7.21776 0.014470 -0.082373 -0.002013 9.26262 4.10098 7.18728 0.014470 0.082373 -0.002013 9.66013 4.10098 2.38804 -0.014470 0.082373 0.002013 21.20863 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-0.00000 9.01519 0.020426 -0.000000 -0.061988 6.83400 -0.00000 0.56013 -0.020426 -0.000000 0.061988 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.3616069230 eV energy without entropy= -687.3616069230 energy(sigma->0) = -687.36160692 d Force = 0.3775484E+00[-0.370E+00, 0.113E+01] d Energy = 0.4129157E+00-0.354E-01 d Force = 0.2559916E+02[ 0.242E+02, 0.270E+02] d Ewald =-0.6308718E+02 0.887E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.412916 1 .order -0.415073 -1.258879 0.428733 (g-gl).g = 0.149E+01 g.g = 0.146E+01 gl.gl = 0.351E+01 g(Force) = 0.136E+01 g(Stress)= 0.102E+00 ortho =-0.316E-01 gamma = 0.42430 trial = 0.87204 opt step = 0.65050 (harmonic = 0.65050) maximal distance =0.03824278 next E = -687.418224 (d E = -0.46953) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.3447963E-01 (-0.7808194E+00) number of electron 559.9999984 magnetization augmentation part 34.9831467 magnetization free energy = -0.675439786991E+03 energy without entropy= -0.675439786991E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1262038E-01 (-0.2172282E-01) number of electron 559.9999984 magnetization augmentation part 35.0744685 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3165 1.3165 free energy = -0.675427166615E+03 energy without entropy= -0.675427166615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.5347648E-02 (-0.2161566E-02) number of electron 559.9999984 magnetization augmentation part 35.1077591 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 1.0751 1.8333 free energy = -0.675421818967E+03 energy without entropy= -0.675421818967E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.6453059E-03 (-0.4173226E-03) number of electron 559.9999984 magnetization augmentation part 35.1077591 magnetization free energy = -0.675421173661E+03 energy without entropy= -0.675421173661E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3324 2 -35.3324 3 -34.9773 4 -34.9773 5 -34.9651 6 -34.9651 7 -34.9651 8 -34.9651 9 -39.4728 10 -39.3043 11 -38.9758 12 -38.9758 13 -38.7763 14 -38.7763 15 -38.7763 16 -38.7763 17 -95.0080 18 -95.0080 19 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15.22973 2.05989 6.43712 0.048962 -0.019464 -0.000622 25.07864 6.08454 6.46238 0.048962 0.019464 -0.000622 13.53286 6.08454 3.14198 -0.048962 0.019464 0.000622 22.48559 3.31757 2.84551 -0.177312 -0.102765 -0.104013 16.12590 3.31757 6.75885 0.177312 -0.102765 0.104013 6.27700 4.82686 6.73359 0.177312 0.102765 0.104013 12.63669 4.82686 2.82025 -0.177312 0.102765 -0.104013 12.99170 -0.00000 7.68291 0.057630 -0.000000 0.068789 5.92198 -0.00000 1.87094 -0.057630 -0.000000 -0.068789 12.07387 -0.00000 9.00421 0.132023 -0.000000 -0.109264 6.83981 -0.00000 0.54964 -0.132023 -0.000000 0.109264 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.4138483199 eV energy without entropy= -687.4138483199 energy(sigma->0) = -687.41384832 d Force = 0.4597099E-01[-0.184E-02, 0.938E-01] d Energy = 0.5224140E-01-0.627E-02 d Force =-0.6199912E+01[-0.628E+01,-0.612E+01] d Ewald = 0.1623739E+02-0.224E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4230026E+00 (-0.1030163E+02) number of electron 559.9999958 magnetization augmentation part 35.2913761 magnetization free energy = -0.675844821589E+03 energy without entropy= -0.675844821589E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1577329E-01 (-0.2737175E+00) number of electron 559.9999958 magnetization augmentation part 35.0681910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0359 1.0359 free energy = -0.675860594882E+03 energy without entropy= -0.675860594882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.5191366E-01 (-0.1305357E-01) number of electron 559.9999958 magnetization augmentation part 35.0418079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4063 1.0862 1.7263 free energy = -0.675808681224E+03 energy without entropy= -0.675808681224E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.9477640E-02 (-0.5120851E-02) number of electron 559.9999958 magnetization augmentation part 35.0931358 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3862 2.1128 1.0229 1.0229 free energy = -0.675799203584E+03 energy without entropy= -0.675799203584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.5079605E-03 (-0.7136846E-03) number of electron 559.9999958 magnetization augmentation part 35.0931358 magnetization free energy = -0.675798695624E+03 energy without entropy= -0.675798695624E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3281 2 -35.3281 3 -35.0076 4 -35.0076 5 -35.0201 6 -35.0201 7 -35.0201 8 -35.0201 9 -39.3800 10 -39.3349 11 -39.0606 12 -39.0606 13 -38.9249 14 -38.9249 15 -38.9249 16 -38.9249 17 -94.9514 18 -94.9514 19 -94.9514 20 -94.9514 21 -94.6871 22 -94.6871 23 -94.6871 24 -94.6871 25 -93.8479 26 -93.8479 27 -93.6662 28 -93.6662 29 -93.2956 30 -93.2956 31 -93.2956 32 -93.2956 33 -74.2902 34 -74.2902 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-.379E-06 0.805E+02 0.291E+01 0.313E-12 -.889E+02 0.290E+00 0.000E+00 0.818E+01 -.494E-02 0.168E-06 -.329E-02 ----------------------------------------------------------------------------------------------- -.110E-09 -.114E-09 -.208E-09 -.170E-12 -.121E-12 0.199E-12 0.231E-13 0.133E-13 0.160E-13 0.216E-11 0.294E-11 -.126E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.32063 -0.00000 4.04971 0.075573 0.000000 0.033076 5.62050 -0.00000 5.55032 -0.075573 0.000000 -0.033076 3.08841 -0.00000 8.95419 0.006134 0.000000 -0.017053 15.85272 -0.00000 0.64584 -0.006134 0.000000 0.017053 22.89691 5.01299 8.15376 -0.000786 -0.009501 -0.057744 15.75313 5.01299 1.53162 0.000786 -0.009501 0.057744 5.89868 3.16587 1.48894 0.000786 0.009501 0.057744 13.04245 3.16587 8.11108 -0.000786 0.009501 -0.057744 9.47056 -0.00000 4.80001 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.54334 4.08943 4.77867 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0.051949 7.73678 2.16805 8.18934 -0.094773 0.213201 0.051949 11.20435 2.16805 1.41069 0.094773 0.213201 -0.051949 19.70391 6.54350 2.00368 -0.193312 -0.226696 0.383682 18.94614 6.54350 7.68171 0.193312 -0.226696 -0.383682 9.09168 1.63536 7.63903 0.193312 0.226696 -0.383682 9.84945 1.63536 1.96100 -0.193312 0.226696 0.383682 20.49023 1.75803 6.27691 -0.497111 0.218278 0.035263 18.15981 1.75803 3.40848 0.497111 0.218278 -0.035263 8.30536 6.42083 3.36580 0.497111 -0.218278 -0.035263 10.63577 6.42083 6.23423 -0.497111 -0.218278 0.035263 18.99308 1.61182 6.73201 0.288632 0.552624 0.102148 19.65696 1.61182 2.95338 -0.288632 0.552624 -0.102148 9.80250 6.56704 2.91070 -0.288632 -0.552624 -0.102148 9.13862 6.56704 6.68933 0.288632 -0.552624 0.102148 3.68375 2.07667 3.12665 0.080658 -0.024439 0.072994 15.25738 2.07667 6.47337 -0.080658 -0.024439 -0.072994 25.11184 6.10219 6.51605 -0.080658 0.024439 -0.072994 13.53820 6.10219 3.16933 0.080658 0.024439 0.072994 22.49944 3.31691 2.88560 0.157066 -0.057861 0.083006 16.15060 3.31691 6.79978 -0.157066 -0.057861 -0.083006 6.29614 4.86195 6.75710 -0.157066 0.057861 -0.083006 12.64498 4.86195 2.84293 0.157066 0.057861 0.083006 13.00631 -0.00000 7.73835 0.177396 0.000000 -0.338109 5.93482 -0.00000 1.86167 -0.177396 0.000000 0.338109 12.11879 -0.00000 9.01920 -0.205400 0.000000 0.147074 6.82234 -0.00000 0.58082 0.205400 0.000000 -0.147074 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7044000921 eV energy without entropy= -687.7044000921 energy(sigma->0) = -687.70440009 d Force = 0.2839204E+00[-0.205E+00, 0.773E+00] d Energy = 0.2905518E+00-0.663E-02 d Force =-0.1220968E+03[-0.124E+03,-0.121E+03] d Ewald =-0.1672212E+03 0.451E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.290552 1 .order -0.285484 -0.777201 0.206234 (g-gl).g = 0.123E+01 g.g = 0.123E+01 gl.gl = 0.146E+01 g(Force) = 0.121E+01 g(Stress)= 0.214E-01 ortho =-0.426E-02 gamma = 0.84408 trial = 0.63426 opt step = 0.50444 (harmonic = 0.50125) maximal distance =0.03270891 next E = -687.725462 (d E = -0.31161) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.6135842E-02 (-0.4333576E+00) number of electron 559.9999959 magnetization augmentation part 35.0436746 magnetization free energy = -0.675805339426E+03 energy without entropy= -0.675805339426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7944687E-03 (-0.1199793E-01) number of electron 559.9999959 magnetization augmentation part 35.0948388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8628 0.8628 free energy = -0.675804544957E+03 energy without entropy= -0.675804544957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2103962E-02 (-0.4589893E-03) number of electron 559.9999959 magnetization augmentation part 35.0981614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4480 1.1186 1.7773 free energy = -0.675802440995E+03 energy without entropy= -0.675802440995E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4640 total energy-change (2. order) : 0.6424282E-03 (-0.2927656E-03) number of electron 559.9999959 magnetization augmentation part 35.0981614 magnetization free energy = -0.675801798567E+03 energy without entropy= -0.675801798567E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3215 2 -35.3215 3 -35.0036 4 -35.0036 5 -35.0125 6 -35.0125 7 -35.0125 8 -35.0125 9 -39.3694 10 -39.3221 11 -39.0409 12 -39.0409 13 -38.8961 14 -38.8961 15 -38.8961 16 -38.8961 17 -94.9705 18 -94.9705 19 -94.9705 20 -94.9705 21 -94.7050 22 -94.7050 23 -94.7050 24 -94.7050 25 -93.8509 26 -93.8509 27 -93.6561 28 -93.6561 29 -93.2883 30 -93.2883 31 -93.2883 32 -93.2883 33 -74.2691 34 -74.2691 35 -74.2691 36 -74.2691 37 -74.5013 38 -74.5013 39 -74.5013 40 -74.5013 41 -74.4964 42 -74.4964 43 -74.4964 44 -74.4964 45 -74.5061 46 -74.5061 47 -74.5061 48 -74.5061 49 -74.3441 50 -74.3441 51 -74.3441 52 -74.3441 53 -74.4006 54 -74.4006 55 -74.4006 56 -74.4006 57 -74.4938 58 -74.4938 59 -74.4938 60 -74.4938 61 -73.9918 62 -73.9917 63 -73.9918 64 -73.9917 65 -76.5790 66 -76.5790 67 -75.9937 68 -75.9937 69 -75.1556 70 -75.1556 71 -75.1556 72 -75.1556 73 -74.8738 74 -74.8738 75 -74.8738 76 -74.8738 77 -75.1565 78 -75.1565 79 -75.1565 80 -75.1565 81 -75.1851 82 -75.1851 83 -75.1851 84 -75.1851 85 -75.4563 86 -75.4563 87 -39.7766 88 -39.7766 89 -40.7174 90 -40.7174 91 -38.7016 92 -38.7016 93 -40.3297 94 -40.3297 95 -38.3467 96 -38.3467 97 -38.3467 98 -38.3467 99 -38.7208 100 -38.7208 101 -38.7208 102 -38.7208 103 -38.2224 104 -38.2225 105 -38.2224 106 -38.2225 107 -38.9537 108 -38.9537 109 -38.9537 110 -38.9537 111 -38.7323 112 -38.7324 113 -38.7323 114 -38.7324 115 -39.1523 116 -39.1523 117 -39.1523 118 -39.1523 119 -38.6912 120 -38.6912 121 -38.6912 122 -38.6912 123 -38.4858 124 -38.4858 125 -38.4858 126 -38.4858 127 -38.9243 128 -38.9243 129 -39.0596 130 -39.0596 E-fermi : -0.1583 XC(G=0): -8.5242 alpha+bet : -7.6884 Fermi energy: -0.1582651716 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.0416 2.00000 2 -28.0415 2.00000 3 -27.7449 2.00000 4 -27.7430 2.00000 5 -27.7411 2.00000 6 -27.7388 2.00000 7 -27.7362 2.00000 8 -27.7358 2.00000 9 -23.3634 2.00000 10 -23.3538 2.00000 11 -23.3006 2.00000 12 -23.2977 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.7253727034 eV energy without entropy= -687.7253727034 energy(sigma->0) = -687.72537270 d Force = 0.2069344E-01[-0.490E-03, 0.419E-01] d Energy = 0.2097261E-01-0.279E-03 d Force = 0.2515851E+02[ 0.251E+02, 0.252E+02] d Ewald = 0.3439318E+02-0.923E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1031739E+00 (-0.2500514E+01) number of electron 559.9999968 magnetization augmentation part 35.2403160 magnetization free energy = -0.675905614882E+03 energy without entropy= -0.675905614882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.2985275E-01 (-0.7737281E-01) number of electron 559.9999968 magnetization augmentation part 35.1771807 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1716 1.1716 free energy = -0.675935467628E+03 energy without entropy= -0.675935467628E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1361592E-01 (-0.3283486E-02) number of electron 559.9999968 magnetization augmentation part 35.1793808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5158 1.0434 1.9882 free energy = -0.675921851709E+03 energy without entropy= -0.675921851709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.2003802E-02 (-0.1328558E-02) number of electron 559.9999968 magnetization augmentation part 35.1926581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5217 2.4278 1.0687 1.0687 free energy = -0.675919847907E+03 energy without entropy= -0.675919847907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.2164996E-03 (-0.2167866E-03) number of electron 559.9999968 magnetization augmentation part 35.1926581 magnetization free energy = -0.675919631407E+03 energy without entropy= -0.675919631407E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3820 2 -35.3820 3 -35.0353 4 -35.0353 5 -35.0459 6 -35.0459 7 -35.0459 8 -35.0459 9 -39.5014 10 -39.3709 11 -39.1126 12 -39.1125 13 -38.8768 14 -38.8768 15 -38.8768 16 -38.8768 17 -94.9373 18 -94.9373 19 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-38.8802 103 -38.2022 104 -38.2023 105 -38.2022 106 -38.2023 107 -38.9792 108 -38.9792 109 -38.9792 110 -38.9792 111 -38.8352 112 -38.8352 113 -38.8352 114 -38.8352 115 -39.2478 116 -39.2478 117 -39.2478 118 -39.2478 119 -38.6914 120 -38.6915 121 -38.6914 122 -38.6915 123 -38.5840 124 -38.5841 125 -38.5840 126 -38.5841 127 -38.9606 128 -38.9606 129 -39.1317 130 -39.1317 E-fermi : -0.1205 XC(G=0): -8.5133 alpha+bet : -7.6795 Fermi energy: -0.1205370169 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1023 2.00000 2 -28.1023 2.00000 3 -27.7781 2.00000 4 -27.7766 2.00000 5 -27.7734 2.00000 6 -27.7713 2.00000 7 -27.7699 2.00000 8 -27.7694 2.00000 9 -23.4455 2.00000 10 -23.4354 2.00000 11 -23.3852 2.00000 12 -23.3820 2.00000 13 -23.1574 2.00000 14 -23.1503 2.00000 15 -23.1012 2.00000 16 -23.0957 2.00000 17 -21.3390 2.00000 18 -21.3279 2.00000 19 -20.8645 2.00000 20 -20.8513 2.00000 21 -20.0823 2.00000 22 -20.0805 2.00000 23 -19.9901 2.00000 24 -19.9654 2.00000 25 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-0.015083 2.25371 -0.00000 5.92738 -0.115304 -0.000000 -0.075313 16.67302 -0.00000 3.67262 0.115304 -0.000000 0.075313 23.10664 6.38556 1.39934 -0.040329 0.043585 0.029297 15.51380 6.38556 8.28642 0.040329 0.043585 -0.029297 5.66694 1.79921 8.24354 0.040329 -0.043585 -0.029297 13.25978 1.79921 1.35646 -0.040329 -0.043585 0.029297 20.40760 3.79554 8.80829 -0.093390 0.109522 -0.167346 18.21285 3.79554 0.87747 0.093390 0.109522 0.167346 8.36599 4.38922 0.83459 0.093390 -0.109522 0.167346 10.56074 4.38922 8.76541 -0.093390 -0.109522 -0.167346 20.79018 4.40343 4.03579 -0.002370 0.107488 -0.025329 17.83026 4.40343 5.64998 0.002370 0.107488 0.025329 7.98340 3.78134 5.60710 0.002370 -0.107488 0.025329 10.94332 3.78134 3.99291 -0.002370 -0.107488 -0.025329 20.66354 5.12099 6.35562 -0.053598 0.037098 0.086402 17.95690 5.12099 3.33014 0.053598 0.037098 -0.086402 8.11004 3.06377 3.28726 0.053598 -0.037098 -0.086402 10.81668 3.06377 6.31274 -0.053598 -0.037098 0.086402 20.77741 6.77954 4.58726 -0.175968 0.468198 -0.132031 17.84303 6.77954 5.09850 0.175968 0.468198 0.132031 7.99617 1.40523 5.05562 0.175968 -0.468198 0.132031 10.93055 1.40523 4.54438 -0.175968 -0.468198 -0.132031 20.36651 1.41251 9.26432 -0.108165 -0.230962 -0.014774 18.25393 1.41251 0.42144 0.108165 -0.230962 0.014774 8.40707 6.77225 0.37856 0.108165 0.230962 0.014774 10.51965 6.77225 9.22144 -0.108165 0.230962 -0.014774 21.08632 3.01087 1.59420 -0.050231 -0.011355 0.146032 17.53412 3.01087 8.09156 0.050231 -0.011355 -0.146032 7.68726 5.17390 8.04868 0.050231 0.011355 -0.146032 11.23946 5.17390 1.55132 -0.050231 0.011355 0.146032 22.69215 5.45845 5.10558 0.470669 0.024327 0.018399 15.92829 5.45845 4.58018 -0.470669 0.024327 -0.018399 6.08143 2.72631 4.53730 -0.470669 -0.024327 -0.018399 12.84529 2.72631 5.06270 0.470669 -0.024327 0.018399 3.39756 2.71773 0.18483 0.507828 -0.049270 0.003558 15.52916 2.71773 9.41517 -0.507828 -0.049270 -0.003558 25.37602 5.46704 9.45805 -0.507828 0.049270 -0.003558 13.24442 5.46704 0.22771 0.507828 0.049270 0.003558 0.61317 -0.00000 2.05284 0.227235 -0.000000 0.293763 18.31355 -0.00000 7.54716 -0.227235 -0.000000 -0.293763 9.74523 -0.00000 6.94125 0.491179 -0.000000 -0.466804 9.18150 -0.00000 2.65875 -0.491179 -0.000000 0.466804 3.67599 2.81432 6.23661 0.315929 0.309206 0.086218 15.25073 2.81432 3.36339 -0.315929 0.309206 -0.086218 25.09759 5.37044 3.40627 -0.315929 -0.309206 -0.086218 13.52285 5.37044 6.27949 0.315929 -0.309206 0.086218 20.07330 5.81360 1.49463 0.223638 0.032177 0.061290 18.54715 5.81360 8.19114 -0.223638 0.032177 -0.061290 8.70029 2.37117 8.14826 -0.223638 -0.032177 -0.061290 10.22644 2.37117 1.45175 0.223638 -0.032177 0.061290 19.60435 2.23223 6.29263 0.039870 0.335502 0.033765 19.01609 2.23223 3.39313 -0.039870 0.335502 -0.033765 9.16923 5.95253 3.35025 -0.039870 -0.335502 -0.033765 9.75749 5.95253 6.24975 0.039870 -0.335502 0.033765 3.61289 3.05626 3.26881 0.152079 -0.182366 0.027809 15.31383 3.05626 6.33119 -0.152079 -0.182366 -0.027809 25.16069 5.12850 6.37407 -0.152079 0.182366 -0.027809 13.45975 5.12850 3.31169 0.152079 0.182366 0.027809 12.06088 -0.00000 8.04202 0.214693 -0.000000 0.029506 6.86584 -0.00000 1.55798 -0.214693 -0.000000 -0.029506 1.57088 -0.00000 2.28283 0.238822 -0.000000 -0.148174 17.35584 -0.00000 7.31718 -0.238822 -0.000000 0.148174 0.14610 -0.00000 2.90379 -0.174768 -0.000000 0.190080 18.78062 -0.00000 6.69621 0.174768 -0.000000 -0.190080 10.71694 -0.00000 7.25508 -0.240980 -0.000000 0.244697 8.20978 -0.00000 2.34492 0.240980 -0.000000 -0.244697 9.19890 -0.00000 7.73600 -0.214573 -0.000000 0.302539 9.72782 -0.00000 1.86400 0.214573 -0.000000 -0.302539 4.33698 2.48437 6.92360 -0.182216 -0.005090 -0.153206 14.58975 2.48437 2.67640 0.182216 -0.005090 0.153206 24.43661 5.70040 2.71928 0.182216 0.005090 0.153206 14.18384 5.70040 6.96648 -0.182216 0.005090 -0.153206 3.09609 2.05478 6.01551 0.001413 -0.192304 -0.013812 15.83063 2.05478 3.58449 -0.001413 -0.192304 0.013812 25.67749 6.12998 3.62737 -0.001413 0.192304 0.013812 12.94295 6.12998 6.05839 0.001413 0.192304 -0.013812 21.04529 6.01257 1.45433 0.052621 -0.199561 -0.032902 17.57515 6.01257 8.23144 -0.052621 -0.199561 0.032902 7.72830 2.17220 8.18856 -0.052621 0.199561 0.032902 11.19843 2.17220 1.41145 0.052621 0.199561 -0.032902 19.68822 6.53760 2.01652 -0.197574 -0.127171 0.417933 18.93223 6.53760 7.66924 0.197574 -0.127171 -0.417933 9.08537 1.64717 7.62636 0.197574 0.127171 -0.417933 9.84136 1.64717 1.97364 -0.197574 0.127171 0.417933 20.46616 1.76323 6.27756 -0.023771 -0.028499 0.032162 18.15428 1.76323 3.40820 0.023771 -0.028499 -0.032162 8.30742 6.42154 3.36532 0.023771 0.028499 -0.032162 10.61930 6.42154 6.23468 -0.023771 0.028499 0.032162 18.98325 1.63067 6.73896 -0.030747 0.180362 0.319754 19.63720 1.63067 2.94680 0.030747 0.180362 -0.319754 9.79034 6.55409 2.90392 0.030747 -0.180362 -0.319754 9.13639 6.55409 6.69608 -0.030747 -0.180362 0.319754 3.68185 2.07830 3.12822 0.055432 0.098372 0.081417 15.24487 2.07830 6.47179 -0.055432 0.098372 -0.081417 25.09173 6.10646 6.51467 -0.055432 -0.098372 -0.081417 13.52871 6.10646 3.17110 0.055432 -0.098372 0.081417 22.48443 3.31587 2.88695 -0.227858 0.064224 -0.118839 16.13601 3.31587 6.79882 0.227858 0.064224 0.118839 6.28915 4.86890 6.75594 0.227858 -0.064224 0.118839 12.63757 4.86890 2.84407 -0.227858 -0.064224 -0.118839 13.00024 -0.00000 7.73301 0.116830 -0.000000 -0.269500 5.92648 -0.00000 1.86699 -0.116830 -0.000000 0.269500 12.10785 -0.00000 9.02000 -0.159554 -0.000000 0.181232 6.81887 -0.00000 0.58000 0.159554 -0.000000 -0.181232 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8300045428 eV energy without entropy= -687.8300045428 energy(sigma->0) = -687.83000454 d Force = 0.9744316E-01[-0.495E-01, 0.244E+00] d Energy = 0.1046318E+00-0.719E-02 d Force =-0.8263594E+02[-0.836E+02,-0.816E+02] d Ewald =-0.9304120E+02 0.104E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.104632 1 .order -0.104221 -0.248024 0.039582 (g-gl).g = 0.388E+00 g.g = 0.406E+00 gl.gl = 0.123E+01 g(Force) = 0.400E+00 g(Stress)= 0.622E-02 ortho = 0.428E-02 gamma = 0.31559 trial = 0.60829 opt step = 0.52458 (harmonic = 0.52458) maximal distance =0.02030080 next E = -687.832318 (d E = -0.10695) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.3780184E-03 (-0.4716008E-01) number of electron 559.9999966 magnetization augmentation part 35.1644744 magnetization free energy = -0.675920225926E+03 energy without entropy= -0.675920225926E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.4081749E-03 (-0.1489395E-02) number of electron 559.9999966 magnetization augmentation part 35.1743915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1091 1.1091 free energy = -0.675920634100E+03 energy without entropy= -0.675920634100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2670157E-03 (-0.5762975E-04) number of electron 559.9999966 magnetization augmentation part 35.1743915 magnetization free energy = -0.675920367085E+03 energy without entropy= -0.675920367085E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3822 2 -35.3822 3 -35.0335 4 -35.0335 5 -35.0444 6 -35.0444 7 -35.0444 8 -35.0444 9 -39.4910 10 -39.3604 11 -39.1075 12 -39.1075 13 -38.8715 14 -38.8715 15 -38.8715 16 -38.8715 17 -94.9432 18 -94.9432 19 -94.9432 20 -94.9432 21 -94.6573 22 -94.6573 23 -94.6573 24 -94.6573 25 -93.8797 26 -93.8797 27 -93.6299 28 -93.6299 29 -93.3214 30 -93.3214 31 -93.3214 32 -93.3214 33 -74.2321 34 -74.2321 35 -74.2321 36 -74.2321 37 -74.3905 38 -74.3905 39 -74.3905 40 -74.3905 41 -74.4402 42 -74.4402 43 -74.4402 44 -74.4402 45 -74.5953 46 -74.5953 47 -74.5953 48 -74.5953 49 -74.3291 50 -74.3291 51 -74.3291 52 -74.3291 53 -74.3385 54 -74.3385 55 -74.3385 56 -74.3385 57 -74.5506 58 -74.5506 59 -74.5506 60 -74.5506 61 -74.0169 62 -74.0169 63 -74.0169 64 -74.0169 65 -76.5394 66 -76.5394 67 -75.9871 68 -75.9871 69 -75.1934 70 -75.1934 71 -75.1934 72 -75.1934 73 -74.8670 74 -74.8670 75 -74.8670 76 -74.8670 77 -75.1665 78 -75.1665 79 -75.1665 80 -75.1665 81 -75.2141 82 -75.2141 83 -75.2141 84 -75.2141 85 -75.5121 86 -75.5121 87 -39.7560 88 -39.7560 89 -40.6799 90 -40.6799 91 -38.6188 92 -38.6188 93 -40.4586 94 -40.4586 95 -38.3198 96 -38.3199 97 -38.3198 98 -38.3199 99 -38.8598 100 -38.8598 101 -38.8598 102 -38.8598 103 -38.2023 104 -38.2024 105 -38.2023 106 -38.2024 107 -38.9733 108 -38.9733 109 -38.9733 110 -38.9733 111 -38.8141 112 -38.8141 113 -38.8141 114 -38.8141 115 -39.2275 116 -39.2275 117 -39.2275 118 -39.2275 119 -38.6943 120 -38.6943 121 -38.6943 122 -38.6943 123 -38.5694 124 -38.5695 125 -38.5694 126 -38.5695 127 -38.9605 128 -38.9605 129 -39.1276 130 -39.1276 E-fermi : -0.1287 XC(G=0): -8.5147 alpha+bet : -7.6807 Fermi energy: -0.1287058135 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1024 2.00000 2 -28.1024 2.00000 3 -27.7764 2.00000 4 -27.7750 2.00000 5 -27.7714 2.00000 6 -27.7693 2.00000 7 -27.7683 2.00000 8 -27.7676 2.00000 9 -23.4338 2.00000 10 -23.4238 2.00000 11 -23.3732 2.00000 12 -23.3700 2.00000 13 -23.1423 2.00000 14 -23.1351 2.00000 15 -23.0858 2.00000 16 -23.0803 2.00000 17 -21.3369 2.00000 18 -21.3258 2.00000 19 -20.8623 2.00000 20 -20.8490 2.00000 21 -20.0783 2.00000 22 -20.0765 2.00000 23 -19.9733 2.00000 24 -19.9586 2.00000 25 -19.9539 2.00000 26 -19.9157 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3.62569 -0.044371 0.137728 -0.001930 12.94287 6.12931 6.05774 0.044371 0.137728 0.001930 21.04703 6.01115 1.45274 0.061049 -0.192541 -0.031194 17.57640 6.01115 8.23068 -0.061049 -0.192541 0.031194 7.72865 2.17184 8.18832 -0.061049 0.192541 0.031194 11.19928 2.17184 1.41038 0.061049 0.192541 -0.031194 19.68922 6.53840 2.01313 -0.185344 -0.147677 0.410350 18.93421 6.53840 7.67030 0.185344 -0.147677 -0.410350 9.08647 1.64458 7.62793 0.185344 0.147677 -0.410350 9.84147 1.64458 1.97077 -0.185344 0.147677 0.410350 20.46848 1.76235 6.27630 -0.067002 -0.003988 0.032314 18.15495 1.76235 3.40713 0.067002 -0.003988 -0.032314 8.30720 6.42063 3.36477 0.067002 0.003988 -0.032314 10.62074 6.42063 6.23393 -0.067002 0.003988 0.032314 18.98432 1.62708 6.73617 0.001713 0.225368 0.298628 19.63911 1.62708 2.94726 -0.001713 0.225368 -0.298628 9.79136 6.55590 2.90490 -0.001713 -0.225368 -0.298628 9.13657 6.55590 6.69381 0.001713 -0.225368 0.298628 3.68212 2.07761 3.12772 0.055009 0.083253 0.078383 15.24582 2.07761 6.47098 -0.055009 0.083253 -0.078383 25.09356 6.10537 6.51335 -0.055009 -0.083253 -0.078383 13.52987 6.10537 3.17008 0.055009 -0.083253 0.078383 22.48611 3.31603 2.88563 -0.185892 0.045999 -0.096689 16.13732 3.31603 6.79780 0.185892 0.045999 0.096689 6.28957 4.86695 6.75543 0.185892 -0.045999 0.096689 12.63836 4.86695 2.84327 -0.185892 -0.045999 -0.096689 13.00067 -0.00000 7.73219 0.122624 -0.000000 -0.267270 5.92727 -0.00000 1.86652 -0.122624 -0.000000 0.267270 12.10809 -0.00000 9.01947 -0.156351 -0.000000 0.169043 6.81984 -0.00000 0.57924 0.156351 -0.000000 -0.169043 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.8326045495 eV energy without entropy= -687.8326045495 energy(sigma->0) = -687.83260455 d Force = 0.4128045E-02[ 0.145E-02, 0.681E-02] d Energy = 0.2600007E-02 0.153E-02 d Force = 0.1148088E+02[ 0.115E+02, 0.115E+02] d Ewald = 0.1291901E+02-0.144E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1524785E+00 (-0.9938877E+00) number of electron 559.9999979 magnetization augmentation part 35.2473867 magnetization free energy = -0.676073112602E+03 energy without entropy= -0.676073112602E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.5162661E-03 (-0.2524612E-01) number of electron 559.9999979 magnetization augmentation part 35.1727846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0948 1.0948 free energy = -0.676073628868E+03 energy without entropy= -0.676073628868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3862433E-02 (-0.1101262E-02) number of electron 559.9999979 magnetization augmentation part 35.1579637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2961 1.0681 1.5241 free energy = -0.676069766435E+03 energy without entropy= -0.676069766435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.6600369E-03 (-0.2828306E-03) number of electron 559.9999979 magnetization augmentation part 35.1579637 magnetization free energy = -0.676069106398E+03 energy without entropy= -0.676069106398E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.3993 2 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2.00000 266 -0.8142 2.00000 267 -0.7890 2.00000 268 -0.7723 2.00000 269 -0.7638 2.00000 270 -0.7456 2.00000 271 -0.7313 2.00000 272 -0.6972 2.00000 273 -0.6830 2.00000 274 -0.6757 2.00000 275 -0.6105 2.00000 276 -0.6010 2.00000 277 -0.5804 2.00000 278 -0.5359 2.00000 279 -0.5147 2.00000 280 -0.4902 2.00000 281 4.1271 0.00000 282 4.7913 0.00000 283 5.4098 0.00000 284 5.7394 0.00000 285 5.7618 0.00000 286 5.9908 0.00000 287 6.2772 0.00000 288 6.2914 0.00000 289 6.3053 0.00000 290 6.3575 0.00000 291 6.7738 0.00000 292 6.9003 0.00000 293 6.9167 0.00000 294 7.0329 0.00000 295 7.0514 0.00000 296 7.1178 0.00000 297 7.2243 0.00000 298 7.2286 0.00000 299 7.2717 0.00000 300 7.4651 0.00000 301 7.4735 0.00000 302 7.4753 0.00000 303 7.5155 0.00000 304 7.5426 0.00000 305 7.6067 0.00000 306 7.6851 0.00000 307 7.6949 0.00000 308 7.7210 0.00000 309 7.7573 0.00000 310 7.7615 0.00000 311 7.8575 0.00000 312 7.8683 0.00000 313 7.8870 0.00000 314 7.9311 0.00000 315 8.0292 0.00000 316 8.0535 0.00000 317 8.0745 0.00000 318 8.0766 0.00000 319 8.0935 0.00000 320 8.1203 0.00000 321 8.1465 0.00000 322 8.1547 0.00000 323 8.1759 0.00000 324 8.2353 0.00000 325 8.2556 0.00000 326 8.2778 0.00000 327 8.2901 0.00000 328 8.3449 0.00000 329 8.3835 0.00000 330 8.3965 0.00000 331 8.4566 0.00000 332 8.5223 0.00000 333 8.5807 0.00000 334 8.6021 0.00000 335 8.6301 0.00000 336 8.7051 0.00000 337 8.7171 0.00000 338 8.7470 0.00000 339 8.7710 0.00000 340 8.7855 0.00000 341 8.8174 0.00000 342 8.8175 0.00000 343 8.8731 0.00000 344 8.9094 0.00000 345 8.9306 0.00000 346 8.9885 0.00000 347 9.0054 0.00000 348 9.0061 0.00000 349 9.0642 0.00000 350 9.1068 0.00000 351 9.1578 0.00000 352 9.1743 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1197 2.00000 2 -28.1197 2.00000 3 -27.7944 2.00000 4 -27.7944 2.00000 5 -27.7903 2.00000 6 -27.7903 2.00000 7 -27.7850 2.00000 8 -27.7850 2.00000 9 -23.4378 2.00000 10 -23.4298 2.00000 11 -23.3784 2.00000 12 -23.3735 2.00000 13 -23.1614 2.00000 14 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18.98747 1.64702 6.75049 -0.054269 0.123006 0.319718 19.63958 1.64702 2.93817 0.054269 0.123006 -0.319718 9.79107 6.55066 2.89517 0.054269 -0.123006 -0.319718 9.13895 6.55066 6.70748 -0.054269 -0.123006 0.319718 3.68304 2.08364 3.13090 0.057517 0.039476 0.069548 15.24698 2.08364 6.47176 -0.057517 0.039476 -0.069548 25.09549 6.11404 6.51476 -0.057517 -0.039476 -0.069548 13.53156 6.11404 3.17390 0.057517 -0.039476 0.069548 22.48606 3.31899 2.88658 -0.143883 0.037256 -0.076045 16.14099 3.31899 6.80207 0.143883 0.037256 0.076045 6.29247 4.87869 6.75907 0.143883 -0.037256 0.076045 12.63754 4.87869 2.84358 -0.143883 -0.037256 -0.076045 13.00550 -0.00000 7.73071 0.074854 0.000000 -0.213866 5.92452 -0.00000 1.87195 -0.074854 0.000000 0.213866 12.10881 -0.00000 9.02378 -0.115970 0.000000 0.117535 6.82121 -0.00000 0.57887 0.115970 0.000000 -0.117535 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -687.9586177925 eV energy without entropy= -687.9586177925 energy(sigma->0) = -687.95861779 d Force = 0.1108963E+00[ 0.945E-01, 0.127E+00] d Energy = 0.1260132E+00-0.151E-01 d Force =-0.1944922E+02[-0.195E+02,-0.194E+02] d Ewald =-0.3580106E+02 0.164E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.126013 1 .order -0.125145 -0.141192 -0.109099 (g-gl).g = 0.447E+00 g.g = 0.448E+00 gl.gl = 0.406E+00 g(Force) = 0.419E+00 g(Stress)= 0.284E-01 ortho =-0.303E-02 gamma = 1.10000 trial = 0.31784 opt step = 1.27135 (harmonic = 1.39833) maximal distance =0.06794338 next E = -688.143192 (d E = -0.31059) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2902810E+00 (-0.8924869E+01) number of electron 559.9999979 magnetization augmentation part 35.4000830 magnetization free energy = -0.676360047421E+03 energy without entropy= -0.676360047421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1053978E-01 (-0.2221001E+00) number of electron 559.9999979 magnetization augmentation part 35.1790455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1045 1.1045 free energy = -0.676370587197E+03 energy without entropy= -0.676370587197E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3530296E-01 (-0.1049103E-01) number of electron 559.9999979 magnetization augmentation part 35.1273533 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 1.0678 1.4884 free energy = -0.676335284238E+03 energy without entropy= -0.676335284238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.5408143E-02 (-0.2447625E-02) number of electron 559.9999979 magnetization augmentation part 35.1676535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3674 1.9941 1.0540 1.0540 free energy = -0.676329876094E+03 energy without entropy= -0.676329876094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.3747319E-03 (-0.3837673E-03) number of electron 559.9999979 magnetization augmentation part 35.1676535 magnetization free energy = -0.676329501362E+03 energy without entropy= -0.676329501362E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4400 2 -35.4400 3 -35.1173 4 -35.1173 5 -35.0982 6 -35.0982 7 -35.0982 8 -35.0982 9 -39.4902 10 -39.5921 11 -39.1888 12 -39.1888 13 -39.0036 14 -39.0036 15 -39.0036 16 -39.0036 17 -94.9857 18 -94.9857 19 -94.9857 20 -94.9857 21 -94.7268 22 -94.7268 23 -94.7268 24 -94.7268 25 -93.9056 26 -93.9056 27 -93.6771 28 -93.6771 29 -93.3301 30 -93.3301 31 -93.3301 32 -93.3301 33 -74.2402 34 -74.2402 35 -74.2402 36 -74.2402 37 -74.4549 38 -74.4549 39 -74.4549 40 -74.4549 41 -74.5455 42 -74.5455 43 -74.5455 44 -74.5455 45 -74.5792 46 -74.5792 47 -74.5792 48 -74.5792 49 -74.4714 50 -74.4714 51 -74.4714 52 -74.4714 53 -74.4755 54 -74.4754 55 -74.4755 56 -74.4754 57 -74.5504 58 -74.5504 59 -74.5504 60 -74.5504 61 -74.0131 62 -74.0131 63 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-.655E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.33690 -0.00000 4.06076 0.023334 -0.000000 0.030095 5.59937 -0.00000 5.55374 -0.023334 -0.000000 -0.030095 3.09537 -0.00000 8.96060 0.012452 -0.000000 -0.020095 15.84090 -0.00000 0.65389 -0.012452 -0.000000 0.020095 22.89040 5.05084 8.15391 -0.039992 -0.020167 0.017091 15.74751 5.05084 1.55044 0.039992 -0.020167 -0.017091 5.89669 3.19094 1.50551 0.039992 0.020167 -0.017091 13.03958 3.19094 8.10898 -0.039992 0.020167 0.017091 9.46813 -0.00000 4.80725 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 -0.000000 4.54272 4.12089 4.78478 0.000000 -0.000000 -0.000000 14.39354 4.12089 4.82971 0.000000 -0.000000 -0.000000 19.50536 4.08710 2.44815 -0.003271 0.126162 -0.052586 19.13254 4.08710 7.25620 0.003271 0.126162 0.052586 9.28172 4.15468 7.21127 0.003271 -0.126162 0.052586 9.65454 4.15468 2.40322 -0.003271 -0.126162 -0.052586 21.21719 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12.11096 -0.00000 9.03672 0.007920 -0.000000 -0.030095 6.82531 -0.00000 0.57777 -0.007920 -0.000000 0.030095 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.1486561133 eV energy without entropy= -688.1486561133 energy(sigma->0) = -688.14865611 d Force = 0.1485994E+00[ 0.133E-01, 0.284E+00] d Energy = 0.1900383E+00-0.414E-01 d Force =-0.5912026E+02[-0.595E+02,-0.587E+02] d Ewald =-0.1079458E+03 0.488E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1283620E+00 (-0.9903752E+00) number of electron 559.9999975 magnetization augmentation part 35.2112710 magnetization free energy = -0.676458238095E+03 energy without entropy= -0.676458238095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7765384E-02 (-0.2479912E-01) number of electron 559.9999975 magnetization augmentation part 35.1530638 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1951 1.1951 free energy = -0.676466003479E+03 energy without entropy= -0.676466003479E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.4057193E-02 (-0.1092814E-02) number of electron 559.9999975 magnetization augmentation part 35.1329374 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5177 1.0803 1.9551 free energy = -0.676461946286E+03 energy without entropy= -0.676461946286E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 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-.625E-07 -.527E-02 ----------------------------------------------------------------------------------------------- -.200E-10 -.239E-09 -.115E-09 0.124E-12 0.152E-12 0.284E-12 -.444E-14 0.444E-15 -.711E-14 -.184E-10 0.230E-10 -.790E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.33880 -0.00000 4.06263 0.008153 0.000000 0.029407 5.59479 -0.00000 5.55391 -0.008153 0.000000 -0.029407 3.09626 -0.00000 8.96136 -0.006261 0.000000 -0.017346 15.83733 -0.00000 0.65518 0.006261 0.000000 0.017346 22.88676 5.06023 8.15350 -0.047840 -0.013853 0.023182 15.74548 5.06023 1.55330 0.047840 -0.013853 -0.023182 5.89616 3.19737 1.50817 0.047840 0.013853 -0.023182 13.03744 3.19737 8.10837 -0.047840 0.013853 0.023182 9.46680 -0.00000 4.80827 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.54213 4.12880 4.78570 0.000000 0.000000 -0.000000 14.39146 4.12880 4.83083 0.000000 0.000000 -0.000000 19.50100 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0.018754 -0.007695 0.013796 12.63140 4.92573 2.84401 -0.018754 -0.007695 -0.013796 13.02042 -0.00000 7.72362 -0.030387 0.000000 -0.018656 5.91317 -0.00000 1.89291 0.030387 0.000000 0.018656 12.10871 -0.00000 9.03907 0.055586 0.000000 -0.018655 6.82488 -0.00000 0.57746 -0.055586 0.000000 0.018655 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.2583215399 eV energy without entropy= -688.2583215399 energy(sigma->0) = -688.25832154 d Force = 0.9913768E-01[ 0.719E-01, 0.126E+00] d Energy = 0.1096654E+00-0.105E-01 d Force = 0.3537616E+01[ 0.343E+01, 0.365E+01] d Ewald =-0.1180638E+02 0.153E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.109665 1 .order -0.108432 -0.139048 -0.077816 (g-gl).g = 0.660E+00 g.g = 0.707E+00 gl.gl = 0.448E+00 g(Force) = 0.686E+00 g(Stress)= 0.202E-01 ortho = 0.489E-01 gamma = 1.47389 trial = 0.17860 opt step = 0.40558 (harmonic = 0.40558) maximal distance =0.03218668 next E = -688.306534 (d E = -0.15788) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7489522E-01 (-0.1597433E+01) number of electron 559.9999986 magnetization augmentation part 35.1924312 magnetization free energy = -0.676536841504E+03 energy without entropy= -0.676536841504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1271457E-01 (-0.4039505E-01) number of electron 559.9999986 magnetization augmentation part 35.1179643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1968 1.1968 free energy = -0.676549556076E+03 energy without entropy= -0.676549556076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.6634183E-02 (-0.1781036E-02) number of electron 559.9999986 magnetization augmentation part 35.0918402 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5136 1.0794 1.9478 free energy = -0.676542921892E+03 energy without entropy= -0.676542921892E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1506073E-02 (-0.5445478E-03) number of electron 559.9999986 magnetization augmentation part 35.1078160 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5107 2.4446 1.0438 1.0438 free energy = -0.676541415819E+03 energy without entropy= -0.676541415819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.9431440E-04 (-0.7975749E-04) number of electron 559.9999986 magnetization augmentation part 35.1078160 magnetization free energy = -0.676541321505E+03 energy without entropy= -0.676541321505E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4990 2 -35.4990 3 -35.1649 4 -35.1649 5 -35.1666 6 -35.1666 7 -35.1666 8 -35.1666 9 -39.5019 10 -39.5162 11 -39.2676 12 -39.2676 13 -38.9964 14 -38.9964 15 -38.9964 16 -38.9964 17 -95.0217 18 -95.0217 19 -95.0217 20 -95.0217 21 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2.22389 -0.00000 5.91611 -0.080567 0.000000 -0.011847 16.70630 -0.00000 3.70301 0.080567 0.000000 0.011847 23.09533 6.46971 1.41521 0.039429 0.031536 0.007213 15.52973 6.46971 8.29469 -0.039429 0.031536 -0.007213 5.68230 1.80800 8.24931 -0.039429 -0.031536 -0.007213 13.24789 1.80800 1.36982 0.039429 -0.031536 0.007213 20.41250 3.81474 8.83471 0.012612 0.072543 -0.050333 18.21255 3.81474 0.87520 -0.012612 0.072543 0.050333 8.36512 4.46297 0.82981 -0.012612 -0.072543 0.050333 10.56507 4.46297 8.78932 0.012612 -0.072543 -0.050333 20.79608 4.47771 4.05127 -0.020188 0.002161 -0.074310 17.82898 4.47771 5.65864 0.020188 0.002161 0.074310 7.98154 3.80000 5.61325 0.020188 -0.002161 0.074310 10.94865 3.80000 4.00588 -0.020188 -0.002161 -0.074310 20.65506 5.18907 6.37143 0.158490 0.092590 0.009240 17.97000 5.18907 3.33848 -0.158490 0.092590 -0.009240 8.12257 3.08864 3.29309 -0.158490 -0.092590 -0.009240 10.80762 3.08864 6.32604 0.158490 -0.092590 0.009240 20.77062 6.85881 4.60040 0.161331 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-0.044573 0.009870 -0.046595 25.09080 6.16420 6.51798 -0.044573 -0.009870 -0.046595 13.53426 6.16420 3.19192 0.044573 -0.009870 0.046595 22.47413 3.33700 2.88877 -0.018574 -0.000998 -0.010137 16.15093 3.33700 6.82113 0.018574 -0.000998 0.010137 6.30349 4.94071 6.77575 0.018574 0.000998 0.010137 12.62670 4.94071 2.84338 -0.018574 0.000998 -0.010137 13.02096 -0.00000 7.72028 0.011495 0.000000 0.027179 5.90923 -0.00000 1.89885 -0.011495 0.000000 -0.027179 12.10585 -0.00000 9.04205 0.116252 0.000000 -0.001649 6.82434 -0.00000 0.57707 -0.116252 0.000000 0.001649 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3104935747 eV energy without entropy= -688.3104935747 energy(sigma->0) = -688.31049357 d Force = 0.5031603E-01[ 0.918E-02, 0.914E-01] d Energy = 0.5217203E-01-0.186E-02 d Force = 0.4178385E+01[ 0.400E+01, 0.435E+01] d Ewald =-0.1533878E+02 0.195E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3288664E-01 (-0.3199760E+00) number of electron 559.9999993 magnetization augmentation part 35.1047897 magnetization free energy = -0.676574302463E+03 energy without entropy= -0.676574302463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3963546E-02 (-0.7489130E-02) number of electron 559.9999993 magnetization augmentation part 35.1137958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0641 1.0641 free energy = -0.676578266008E+03 energy without entropy= -0.676578266008E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.9699510E-03 (-0.2967320E-03) number of electron 559.9999993 magnetization augmentation part 35.1137958 magnetization free energy = -0.676577296057E+03 energy without entropy= -0.676577296057E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5018 2 -35.5018 3 -35.1657 4 -35.1657 5 -35.1661 6 -35.1661 7 -35.1661 8 -35.1661 9 -39.5047 10 -39.5209 11 -39.2687 12 -39.2687 13 -38.9865 14 -38.9865 15 -38.9865 16 -38.9865 17 -95.0229 18 -95.0229 19 -95.0229 20 -95.0229 21 -94.7833 22 -94.7833 23 -94.7833 24 -94.7833 25 -93.9452 26 -93.9452 27 -93.7266 28 -93.7266 29 -93.3679 30 -93.3679 31 -93.3679 32 -93.3679 33 -74.3327 34 -74.3327 35 -74.3327 36 -74.3327 37 -74.4532 38 -74.4532 39 -74.4532 40 -74.4532 41 -74.5367 42 -74.5367 43 -74.5367 44 -74.5367 45 -74.6207 46 -74.6207 47 -74.6207 48 -74.6207 49 -74.4141 50 -74.4141 51 -74.4141 52 -74.4141 53 -74.4693 54 -74.4693 55 -74.4693 56 -74.4693 57 -74.6176 58 -74.6176 59 -74.6176 60 -74.6176 61 -74.1385 62 -74.1385 63 -74.1385 64 -74.1385 65 -76.3918 66 -76.3918 67 -75.8121 68 -75.8121 69 -75.3846 70 -75.3846 71 -75.3846 72 -75.3846 73 -74.8680 74 -74.8680 75 -74.8680 76 -74.8680 77 -75.3079 78 -75.3079 79 -75.3079 80 -75.3079 81 -75.3146 82 -75.3146 83 -75.3146 84 -75.3146 85 -75.5165 86 -75.5165 87 -39.5886 88 -39.5886 89 -40.4414 90 -40.4414 91 -38.4841 92 -38.4841 93 -40.1496 94 -40.1496 95 -38.5375 96 -38.5374 97 -38.5375 98 -38.5374 99 -39.0084 100 -39.0083 101 -39.0084 102 -39.0083 103 -38.1753 104 -38.1755 105 -38.1753 106 -38.1755 107 -38.8854 108 -38.8854 109 -38.8854 110 -38.8854 111 -38.9037 112 -38.9036 113 -38.9037 114 -38.9036 115 -39.1966 116 -39.1967 117 -39.1966 118 -39.1967 119 -38.8287 120 -38.8287 121 -38.8287 122 -38.8287 123 -38.6023 124 -38.6023 125 -38.6023 126 -38.6023 127 -38.9585 128 -38.9585 129 -39.1386 130 -39.1386 E-fermi : -0.2793 XC(G=0): -8.4579 alpha+bet : -7.5834 Fermi energy: -0.2793313424 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2187 2.00000 2 -28.2187 2.00000 3 -27.8996 2.00000 4 -27.8988 2.00000 5 -27.8937 2.00000 6 -27.8927 2.00000 7 -27.8878 2.00000 8 -27.8877 2.00000 9 -23.4073 2.00000 10 -23.3982 2.00000 11 -23.3445 2.00000 12 -23.3419 2.00000 13 -23.1562 2.00000 14 -23.1498 2.00000 15 -23.0996 2.00000 16 -23.0946 2.00000 17 -21.0964 2.00000 18 -21.0867 2.00000 19 -20.6850 2.00000 20 -20.6733 2.00000 21 -20.0951 2.00000 22 -20.0907 2.00000 23 -20.0737 2.00000 24 -20.0295 2.00000 25 -20.0206 2.00000 26 -20.0113 2.00000 27 -20.0090 2.00000 28 -20.0031 2.00000 29 -19.9955 2.00000 30 -19.9790 2.00000 31 -19.9520 2.00000 32 -19.9454 2.00000 33 -19.8929 2.00000 34 -19.8877 2.00000 35 -19.6391 2.00000 36 -19.6012 2.00000 37 -19.5653 2.00000 38 -19.5262 2.00000 39 -19.2607 2.00000 40 -19.2133 2.00000 41 -19.1908 2.00000 42 -19.1872 2.00000 43 -19.1677 2.00000 44 -19.1594 2.00000 45 -19.1450 2.00000 46 -19.1442 2.00000 47 -19.1327 2.00000 48 -19.1262 2.00000 49 -19.1048 2.00000 50 -19.0781 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0.124E-13 0.160E-10 0.969E-10 0.754E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.33292 -0.00000 4.06449 -0.007675 -0.000000 0.030449 5.58270 -0.00000 5.55159 0.007675 -0.000000 -0.030449 3.09534 -0.00000 8.95893 -0.017596 -0.000000 -0.014229 15.82028 -0.00000 0.65714 0.017596 -0.000000 0.014229 22.86375 5.07605 8.14946 -0.056387 -0.008931 0.035672 15.73163 5.07605 1.55727 0.056387 -0.008931 -0.035672 5.89175 3.20840 1.51194 0.056387 0.008931 -0.035672 13.02387 3.20840 8.10414 -0.056387 0.008931 0.035672 9.45781 -0.00000 4.80804 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.53787 4.14223 4.78538 0.000000 -0.000000 0.000000 14.37775 4.14223 4.83070 0.000000 -0.000000 0.000000 19.48012 4.10889 2.44710 0.033224 0.185695 -0.052188 19.11526 4.10889 7.25963 -0.033224 0.185695 0.052188 9.27538 4.17556 7.21430 -0.033224 -0.185695 0.052188 9.64024 4.17556 2.40177 0.033224 -0.185695 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1.74596 2.08203 0.042471 -0.028593 0.247842 20.43732 1.79197 6.29359 -0.148820 0.176035 0.032284 18.15806 1.79197 3.41314 0.148820 0.176035 -0.032284 8.31818 6.49249 3.36782 0.148820 -0.176035 -0.032284 10.59744 6.49249 6.24826 -0.148820 -0.176035 0.032284 18.97416 1.75218 6.83212 0.058120 0.053168 0.140829 19.62121 1.75218 2.87461 -0.058120 0.053168 -0.140829 9.78133 6.53227 2.82928 -0.058120 -0.053168 -0.140829 9.13429 6.53227 6.78680 0.058120 -0.053168 0.140829 3.68497 2.11596 3.14717 0.038328 0.014255 0.042326 15.23065 2.11596 6.46891 -0.038328 0.014255 -0.042326 25.07053 6.16850 6.51424 -0.038328 -0.014255 -0.042326 13.52485 6.16850 3.19249 0.038328 -0.014255 0.042326 22.45568 3.33844 2.88699 -0.026749 -0.004638 -0.019585 16.13969 3.33844 6.81974 0.026749 -0.004638 0.019585 6.29981 4.94601 6.77441 0.026749 0.004638 0.019585 12.61580 4.94601 2.84167 -0.026749 0.004638 -0.019585 13.01226 -0.00000 7.71586 0.055465 -0.000000 0.034947 5.90336 -0.00000 1.90022 -0.055465 -0.000000 -0.034947 12.09745 -0.00000 9.03949 0.137505 -0.000000 0.042527 6.81817 -0.00000 0.57659 -0.137505 -0.000000 -0.042527 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.3535116513 eV energy without entropy= -688.3535116513 energy(sigma->0) = -688.35351165 d Force = 0.3668483E-01[ 0.302E-01, 0.431E-01] d Energy = 0.4301808E-01-0.633E-02 d Force =-0.9167760E+00[-0.926E+00,-0.907E+00] d Ewald =-0.1005471E+01 0.887E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.043018 1 .order -0.043047 -0.048806 -0.037287 (g-gl).g = 0.304E+00 g.g = 0.212E+00 gl.gl = 0.707E+00 g(Force) = 0.175E+00 g(Stress)= 0.365E-01 ortho = 0.142E-01 gamma = 0.42990 trial = 0.22400 opt step = 0.89600 (harmonic = 0.94911) maximal distance =0.04103084 next E = -688.413891 (d E = -0.10340) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1013404E-01 (-0.2857794E+01) number of electron 560.0000023 magnetization augmentation part 35.1028582 magnetization free energy = -0.676588400048E+03 energy without entropy= -0.676588400048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3187457E-01 (-0.6574214E-01) number of electron 560.0000023 magnetization augmentation part 35.1264990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0699 1.0699 free energy = -0.676620274622E+03 energy without entropy= -0.676620274622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9036291E-02 (-0.2883368E-02) number of electron 560.0000023 magnetization augmentation part 35.1252185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 1.1164 1.6722 free energy = -0.676611238331E+03 energy without entropy= -0.676611238331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2881807E-02 (-0.9519652E-03) number of electron 560.0000023 magnetization augmentation part 35.1220797 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 2.2186 0.9838 0.9838 free energy = -0.676608356524E+03 energy without entropy= -0.676608356524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.3126841E-03 (-0.1215421E-03) number of electron 560.0000023 magnetization augmentation part 35.1220797 magnetization free energy = -0.676608043839E+03 energy without entropy= -0.676608043839E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5066 2 -35.5066 3 -35.1681 4 -35.1681 5 -35.1448 6 -35.1448 7 -35.1448 8 -35.1448 9 -39.5487 10 -39.5948 11 -39.2608 12 -39.2608 13 -38.9559 14 -38.9559 15 -38.9559 16 -38.9559 17 -95.0280 18 -95.0280 19 -95.0280 20 -95.0280 21 -94.8210 22 -94.8210 23 -94.8210 24 -94.8210 25 -93.9285 26 -93.9285 27 -93.6951 28 -93.6951 29 -93.3646 30 -93.3646 31 -93.3646 32 -93.3646 33 -74.3668 34 -74.3668 35 -74.3668 36 -74.3668 37 -74.4815 38 -74.4816 39 -74.4815 40 -74.4816 41 -74.5176 42 -74.5176 43 -74.5176 44 -74.5176 45 -74.6637 46 -74.6637 47 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-38.9609 129 -39.1549 130 -39.1549 E-fermi : -0.2878 XC(G=0): -8.4609 alpha+bet : -7.5894 Fermi energy: -0.2877638639 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2229 2.00000 2 -28.2229 2.00000 3 -27.9007 2.00000 4 -27.9005 2.00000 5 -27.8722 2.00000 6 -27.8720 2.00000 7 -27.8664 2.00000 8 -27.8664 2.00000 9 -23.4229 2.00000 10 -23.4136 2.00000 11 -23.3583 2.00000 12 -23.3555 2.00000 13 -23.1524 2.00000 14 -23.1451 2.00000 15 -23.0923 2.00000 16 -23.0868 2.00000 17 -21.0063 2.00000 18 -20.9968 2.00000 19 -20.7025 2.00000 20 -20.6913 2.00000 21 -20.1178 2.00000 22 -20.1143 2.00000 23 -20.0505 2.00000 24 -20.0441 2.00000 25 -20.0228 2.00000 26 -20.0039 2.00000 27 -20.0018 2.00000 28 -19.9961 2.00000 29 -19.9827 2.00000 30 -19.9587 2.00000 31 -19.9379 2.00000 32 -19.9227 2.00000 33 -19.8975 2.00000 34 -19.8901 2.00000 35 -19.6503 2.00000 36 -19.6165 2.00000 37 -19.5817 2.00000 38 -19.5452 2.00000 39 -19.3161 2.00000 40 -19.2649 2.00000 41 -19.2419 2.00000 42 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4.96192 6.77040 0.050425 0.017330 0.048881 12.58313 4.96192 2.83653 -0.050425 0.017330 -0.048881 12.98616 -0.00000 7.70261 0.195593 -0.000000 0.053921 5.88574 -0.00000 1.90432 -0.195593 -0.000000 -0.053921 12.07225 -0.00000 9.03180 0.201031 -0.000000 0.179227 6.79965 -0.00000 0.57513 -0.201031 -0.000000 -0.179227 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4051522649 eV energy without entropy= -688.4051522649 energy(sigma->0) = -688.40515226 d Force = 0.3473915E-01[-0.211E-01, 0.906E-01] d Energy = 0.5164061E-01-0.169E-01 d Force =-0.2905345E+01[-0.299E+01,-0.282E+01] d Ewald =-0.3109801E+01 0.204E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.2218812E-01 (-0.2314812E+00) number of electron 560.0000027 magnetization augmentation part 35.1064833 magnetization free energy = -0.676630544648E+03 energy without entropy= -0.676630544648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1490258E-02 (-0.5424397E-02) number of electron 560.0000027 magnetization augmentation part 35.1263833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1435 1.1435 free energy = -0.676632034907E+03 energy without entropy= -0.676632034907E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.1030701E-02 (-0.2411797E-03) number of electron 560.0000027 magnetization augmentation part 35.1334521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4340 1.0801 1.7879 free energy = -0.676631004206E+03 energy without entropy= -0.676631004206E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2848 total energy-change (2. order) : 0.2221034E-03 (-0.7550801E-04) number of electron 560.0000027 magnetization augmentation part 35.1334521 magnetization free energy = -0.676630782102E+03 energy without entropy= -0.676630782102E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4983 2 -35.4983 3 -35.1624 4 -35.1624 5 -35.1385 6 -35.1385 7 -35.1385 8 -35.1385 9 -39.5334 10 -39.5889 11 -39.2502 12 -39.2502 13 -38.9512 14 -38.9512 15 -38.9512 16 -38.9512 17 -95.0268 18 -95.0268 19 -95.0268 20 -95.0268 21 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5.57191 0.23100 -0.264732 0.058895 -0.022333 0.64877 -0.00000 2.10971 -0.064282 0.000000 0.093742 18.20661 -0.00000 7.49298 0.064282 0.000000 -0.093742 9.75837 -0.00000 6.94565 -0.108294 0.000000 -0.418567 9.09701 -0.00000 2.65704 0.108294 0.000000 0.418567 3.67330 2.87438 6.22802 0.156329 0.174835 0.080344 15.18207 2.87438 3.37467 -0.156329 0.174835 -0.080344 24.99058 5.43561 3.42000 -0.156329 -0.174835 -0.080344 13.48181 5.43561 6.27336 0.156329 -0.174835 0.080344 20.00457 5.88551 1.54832 -0.059039 -0.061591 -0.020337 18.46782 5.88551 8.14504 0.059039 -0.061591 0.020337 8.65931 2.42448 8.09971 0.059039 0.061591 0.020337 10.19607 2.42448 1.50298 -0.059039 0.061591 -0.020337 19.54397 2.33981 6.34403 -0.204132 -0.278095 0.146854 18.92842 2.33981 3.34932 0.204132 -0.278095 -0.146854 9.11991 5.97017 3.30399 0.204132 0.278095 -0.146854 9.73547 5.97017 6.29870 -0.204132 0.278095 0.146854 3.59745 3.10382 3.25679 0.035467 -0.012241 0.082166 15.25792 3.10382 6.34590 -0.035467 -0.012241 -0.082166 25.06643 5.20616 6.39123 -0.035467 0.012241 -0.082166 13.40596 5.20616 3.30212 0.035467 0.012241 0.082166 12.05407 -0.00000 8.05188 -0.205540 0.000000 -0.103499 6.80131 -0.00000 1.55081 0.205540 0.000000 0.103499 1.62096 -0.00000 2.29876 -0.064866 0.000000 0.056260 17.23442 -0.00000 7.30392 0.064866 0.000000 -0.056260 0.17349 -0.00000 2.96261 0.190196 0.000000 0.017059 18.68189 -0.00000 6.64008 -0.190196 0.000000 -0.017059 10.68496 -0.00000 7.35096 0.248528 0.000000 -0.039133 8.17042 -0.00000 2.25173 -0.248528 0.000000 0.039133 9.15159 -0.00000 7.69548 -0.339749 0.000000 0.258921 9.70379 -0.00000 1.90720 0.339749 0.000000 -0.258921 4.31876 2.53236 6.91445 0.095095 0.065654 0.027662 14.53662 2.53236 2.68824 -0.095095 0.065654 -0.027662 24.34512 5.77763 2.73358 -0.095095 -0.065654 -0.027662 14.12727 5.77763 6.95978 0.095095 -0.065654 0.027662 3.12419 2.09643 6.00417 -0.210855 -0.180759 -0.143981 15.73119 2.09643 3.59852 0.210855 -0.180759 0.143981 25.53969 6.21356 3.64385 0.210855 0.180759 0.143981 12.93270 6.21356 6.04950 -0.210855 0.180759 -0.143981 20.97810 6.07505 1.47532 -0.059543 -0.034427 0.106971 17.49429 6.07505 8.21804 0.059543 -0.034427 -0.106971 7.68578 2.23494 8.17270 0.059543 0.034427 -0.106971 11.16959 2.23494 1.42999 -0.059543 0.034427 0.106971 19.61724 6.53379 2.16520 0.078825 0.112737 0.216440 18.85515 6.53379 7.52816 -0.078825 0.112737 -0.216440 9.04664 1.77620 7.48282 -0.078825 -0.112737 -0.216440 9.80874 1.77620 2.11986 0.078825 -0.112737 0.216440 20.36651 1.80426 6.28751 -0.016940 0.102567 0.018835 18.10588 1.80426 3.40585 0.016940 0.102567 -0.018835 8.29737 6.50573 3.36051 0.016940 -0.102567 -0.018835 10.55801 6.50573 6.24218 -0.016940 -0.102567 0.018835 18.91380 1.78584 6.85631 0.145658 0.068789 0.037439 19.55859 1.78584 2.83705 -0.145658 0.068789 -0.037439 9.75008 6.52414 2.79171 -0.145658 -0.068789 -0.037439 9.10529 6.52414 6.81097 0.145658 -0.068789 0.037439 3.67713 2.12545 3.14913 0.017107 0.029374 0.027298 15.17825 2.12545 6.45356 -0.017107 0.029374 -0.027298 24.98675 6.18453 6.49889 -0.017107 -0.029374 -0.027298 13.48564 6.18453 3.19447 0.017107 -0.029374 0.027298 22.37927 3.34373 2.87986 -0.034926 -0.026107 -0.041940 16.09312 3.34373 6.81350 0.034926 -0.026107 0.041940 6.28462 4.96626 6.76817 0.034926 0.026107 0.041940 12.57076 4.96626 2.83452 -0.034926 0.026107 -0.041940 12.97697 -0.00000 7.69779 0.178550 0.000000 0.064089 5.87841 -0.00000 1.90490 -0.178550 0.000000 -0.064089 12.06360 -0.00000 9.02887 0.203022 0.000000 0.158094 6.79178 -0.00000 0.57382 -0.203022 0.000000 -0.158094 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4399031043 eV energy without entropy= -688.4399031043 energy(sigma->0) = -688.43990310 d Force = 0.2852949E-01[ 0.253E-01, 0.317E-01] d Energy = 0.3475084E-01-0.622E-02 d Force =-0.4581275E+01[-0.459E+01,-0.458E+01] d Ewald =-0.1334437E+01-0.325E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.034751 1 .order -0.034920 -0.039132 -0.030707 (g-gl).g = 0.357E+00 g.g = 0.364E+00 gl.gl = 0.212E+00 g(Force) = 0.339E+00 g(Stress)= 0.254E-01 ortho =-0.698E-02 gamma = 1.68706 trial = 0.11094 opt step = 0.44377 (harmonic = 0.51532) maximal distance =0.03987140 next E = -688.496035 (d E = -0.09088) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1803924E-01 (-0.2080375E+01) number of electron 560.0000036 magnetization augmentation part 35.0840796 magnetization free energy = -0.676649043444E+03 energy without entropy= -0.676649043444E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1078736E-01 (-0.4870169E-01) number of electron 560.0000036 magnetization augmentation part 35.1454864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1236 1.1236 free energy = -0.676659830804E+03 energy without entropy= -0.676659830804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.9307073E-02 (-0.2622064E-02) number of electron 560.0000036 magnetization augmentation part 35.1669031 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3822 1.1498 1.6146 free energy = -0.676650523731E+03 energy without entropy= -0.676650523731E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2237147E-02 (-0.6973597E-03) number of electron 560.0000036 magnetization augmentation part 35.1535551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4095 2.2553 0.9866 0.9866 free energy = -0.676648286584E+03 energy without entropy= -0.676648286584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.1571063E-03 (-0.1100791E-03) number of electron 560.0000036 magnetization augmentation part 35.1535551 magnetization free energy = -0.676648129478E+03 energy without entropy= -0.676648129478E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4766 2 -35.4766 3 -35.1478 4 -35.1478 5 -35.1312 6 -35.1312 7 -35.1312 8 -35.1312 9 -39.4727 10 -39.5454 11 -39.2228 12 -39.2228 13 -38.9357 14 -38.9357 15 -38.9357 16 -38.9357 17 -95.0199 18 -95.0199 19 -95.0199 20 -95.0199 21 -94.8159 22 -94.8159 23 -94.8159 24 -94.8159 25 -93.9110 26 -93.9110 27 -93.6579 28 -93.6579 29 -93.3595 30 -93.3595 31 -93.3595 32 -93.3595 33 -74.3672 34 -74.3672 35 -74.3672 36 -74.3672 37 -74.5170 38 -74.5170 39 -74.5170 40 -74.5170 41 -74.5578 42 -74.5578 43 -74.5578 44 -74.5578 45 -74.6100 46 -74.6100 47 -74.6100 48 -74.6100 49 -74.5027 50 -74.5027 51 -74.5027 52 -74.5027 53 -74.5030 54 -74.5030 55 -74.5030 56 -74.5030 57 -74.5558 58 -74.5558 59 -74.5558 60 -74.5558 61 -74.1010 62 -74.1010 63 -74.1010 64 -74.1010 65 -76.2168 66 -76.2168 67 -75.7014 68 -75.7014 69 -75.3802 70 -75.3802 71 -75.3802 72 -75.3802 73 -74.8843 74 -74.8843 75 -74.8843 76 -74.8843 77 -75.2559 78 -75.2559 79 -75.2559 80 -75.2559 81 -75.2810 82 -75.2810 83 -75.2810 84 -75.2810 85 -75.4442 86 -75.4442 87 -39.4201 88 -39.4201 89 -40.1970 90 -40.1970 91 -38.4293 92 -38.4293 93 -39.9431 94 -39.9431 95 -38.5182 96 -38.5182 97 -38.5182 98 -38.5182 99 -39.0597 100 -39.0598 101 -39.0597 102 -39.0598 103 -38.2085 104 -38.2086 105 -38.2085 106 -38.2086 107 -38.8277 108 -38.8276 109 -38.8277 110 -38.8276 111 -38.9459 112 -38.9458 113 -38.9459 114 -38.9458 115 -39.1352 116 -39.1351 117 -39.1352 118 -39.1351 119 -38.8264 120 -38.8264 121 -38.8264 122 -38.8264 123 -38.5475 124 -38.5475 125 -38.5475 126 -38.5475 127 -38.8969 128 -38.8969 129 -39.1029 130 -39.1029 E-fermi : -0.2374 XC(G=0): -8.4725 alpha+bet : -7.6118 Fermi energy: -0.2374347274 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1930 2.00000 2 -28.1930 2.00000 3 -27.8805 2.00000 4 -27.8803 2.00000 5 -27.8584 2.00000 6 -27.8582 2.00000 7 -27.8526 2.00000 8 -27.8526 2.00000 9 -23.4517 2.00000 10 -23.4429 2.00000 11 -23.3853 2.00000 12 -23.3829 2.00000 13 -23.1837 2.00000 14 -23.1769 2.00000 15 -23.1237 2.00000 16 -23.1184 2.00000 17 -20.8940 2.00000 18 -20.8843 2.00000 19 -20.5805 2.00000 20 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3.58771 3.10966 3.25232 -0.003305 0.033953 0.071258 15.21810 3.10966 6.33766 0.003305 0.033953 -0.071258 25.00048 5.21626 6.38359 0.003305 -0.033953 -0.071258 13.37009 5.21626 3.29825 -0.003305 -0.033953 0.071258 12.02641 -0.00000 8.04183 -0.152442 0.000000 -0.043961 6.77939 -0.00000 1.54814 0.152442 0.000000 0.043961 1.62565 -0.00000 2.29835 -0.056032 0.000000 0.089894 17.18016 -0.00000 7.29162 0.056032 0.000000 -0.089894 0.18052 -0.00000 2.97133 0.183085 0.000000 0.073670 18.62528 -0.00000 6.61864 -0.183085 0.000000 -0.073670 10.66121 -0.00000 7.35111 0.262568 0.000000 -0.056713 8.14459 -0.00000 2.23886 -0.262568 0.000000 0.056713 9.11719 -0.00000 7.68129 -0.046617 0.000000 -0.078580 9.68861 -0.00000 1.90868 0.046617 0.000000 0.078580 4.31070 2.54069 6.90445 0.119792 0.058238 0.049301 14.49510 2.54069 2.68552 -0.119792 0.058238 -0.049301 24.27748 5.78523 2.73146 -0.119792 -0.058238 -0.049301 14.09308 5.78523 6.95038 0.119792 -0.058238 0.049301 3.11963 2.10124 5.99095 -0.140105 -0.065639 -0.112607 15.68617 2.10124 3.59902 0.140105 -0.065639 0.112607 25.46855 6.22468 3.64495 0.140105 0.065639 0.112607 12.90201 6.22468 6.03689 -0.140105 0.065639 -0.112607 20.92252 6.07944 1.48030 0.025830 0.001869 0.105442 17.44804 6.07944 8.20154 -0.025830 0.001869 -0.105442 7.66566 2.24647 8.15561 -0.025830 -0.001869 -0.105442 11.14014 2.24647 1.43436 0.025830 -0.001869 0.105442 19.56805 6.53179 2.19324 0.169505 0.040924 0.073251 18.80251 6.53179 7.48860 -0.169505 0.040924 -0.073251 9.02013 1.79413 7.44267 -0.169505 -0.040924 -0.073251 9.78567 1.79413 2.14730 0.169505 -0.040924 0.073251 20.30816 1.81390 6.28170 0.125637 -0.010656 0.014128 18.06241 1.81390 3.40014 -0.125637 -0.010656 -0.014128 8.28003 6.51202 3.35420 -0.125637 0.010656 -0.014128 10.52578 6.51202 6.23577 0.125637 0.010656 0.014128 18.86643 1.80950 6.86956 -0.013776 -0.142822 0.163875 19.50413 1.80950 2.81228 0.013776 -0.142822 -0.163875 9.72175 6.51642 2.76635 0.013776 0.142822 -0.163875 9.08405 6.51642 6.82363 -0.013776 0.142822 0.163875 3.67034 2.13199 3.14934 0.008930 -0.001496 0.018149 15.13546 2.13199 6.44064 -0.008930 -0.001496 -0.018149 24.91784 6.19393 6.48657 -0.008930 0.001496 -0.018149 13.45272 6.19393 3.19527 0.008930 0.001496 0.018149 22.31605 3.34665 2.87445 0.007480 -0.051870 -0.023349 16.05451 3.34665 6.80739 -0.007480 -0.051870 0.023349 6.27213 4.97926 6.76146 -0.007480 0.051870 0.023349 12.53367 4.97926 2.82851 0.007480 0.051870 -0.023349 12.94939 -0.00000 7.68335 0.130262 0.000000 0.092697 5.85641 -0.00000 1.90662 -0.130262 0.000000 -0.092697 12.03764 -0.00000 9.02009 0.208824 0.000000 0.095729 6.76817 -0.00000 0.56988 -0.208824 0.000000 -0.095729 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4932723988 eV energy without entropy= -688.4932723988 energy(sigma->0) = -688.49327240 d Force = 0.4682373E-01[ 0.177E-01, 0.760E-01] d Energy = 0.5336929E-01-0.655E-02 d Force =-0.1382855E+02[-0.139E+02,-0.138E+02] d Ewald =-0.4129937E+01-0.970E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.5863301E-02 (-0.8121777E-01) number of electron 560.0000039 magnetization augmentation part 35.1432875 magnetization free energy = -0.676642423283E+03 energy without entropy= -0.676642423283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.5695872E-03 (-0.1901813E-02) number of electron 560.0000039 magnetization augmentation part 35.1533157 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1595 1.1595 free energy = -0.676642992871E+03 energy without entropy= -0.676642992871E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.3753825E-03 (-0.7654302E-04) number of electron 560.0000039 magnetization augmentation part 35.1533157 magnetization free energy = -0.676642617488E+03 energy without entropy= -0.676642617488E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4672 2 -35.4672 3 -35.1398 4 -35.1398 5 -35.1263 6 -35.1263 7 -35.1263 8 -35.1263 9 -39.4613 10 -39.5361 11 -39.2186 12 -39.2186 13 -38.9335 14 -38.9336 15 -38.9335 16 -38.9336 17 -95.0165 18 -95.0165 19 -95.0165 20 -95.0165 21 -94.8122 22 -94.8122 23 -94.8122 24 -94.8122 25 -93.9059 26 -93.9059 27 -93.6496 28 -93.6496 29 -93.3560 30 -93.3560 31 -93.3560 32 -93.3560 33 -74.3667 34 -74.3667 35 -74.3667 36 -74.3667 37 -74.5228 38 -74.5228 39 -74.5228 40 -74.5228 41 -74.5614 42 -74.5614 43 -74.5614 44 -74.5614 45 -74.6062 46 -74.6062 47 -74.6062 48 -74.6062 49 -74.5009 50 -74.5009 51 -74.5009 52 -74.5009 53 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alpha+bet : -7.6151 Fermi energy: -0.3480730069 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1848 2.00000 2 -28.1848 2.00000 3 -27.8738 2.00000 4 -27.8736 2.00000 5 -27.8547 2.00000 6 -27.8545 2.00000 7 -27.8489 2.00000 8 -27.8489 2.00000 9 -23.4556 2.00000 10 -23.4470 2.00000 11 -23.3891 2.00000 12 -23.3867 2.00000 13 -23.1875 2.00000 14 -23.1808 2.00000 15 -23.1275 2.00000 16 -23.1222 2.00000 17 -20.8789 2.00000 18 -20.8691 2.00000 19 -20.5638 2.00000 20 -20.5523 2.00000 21 -20.0964 2.00000 22 -20.0925 2.00000 23 -20.0677 2.00000 24 -20.0312 2.00000 25 -20.0193 2.00000 26 -20.0102 2.00000 27 -20.0079 2.00000 28 -19.9767 2.00000 29 -19.9271 2.00000 30 -19.9238 2.00000 31 -19.9226 2.00000 32 -19.9181 2.00000 33 -19.8769 2.00000 34 -19.8715 2.00000 35 -19.6493 2.00000 36 -19.6274 2.00000 37 -19.5708 2.00000 38 -19.5463 2.00000 39 -19.2993 2.00000 40 -19.2704 2.00000 41 -19.2700 2.00000 42 -19.2675 2.00000 43 -19.2119 2.00000 44 -19.1924 2.00000 45 -19.1915 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7.0162 0.00000 297 7.1349 0.00000 298 7.1611 0.00000 299 7.2959 0.00000 300 7.2976 0.00000 301 7.3524 0.00000 302 7.4051 0.00000 303 7.4364 0.00000 304 7.5168 0.00000 305 7.5216 0.00000 306 7.6042 0.00000 307 7.6383 0.00000 308 7.6561 0.00000 309 7.6601 0.00000 310 7.6992 0.00000 311 7.7863 0.00000 312 7.7912 0.00000 313 7.7982 0.00000 314 7.8499 0.00000 315 7.9248 0.00000 316 7.9316 0.00000 317 7.9739 0.00000 318 7.9780 0.00000 319 8.0165 0.00000 320 8.0182 0.00000 321 8.0630 0.00000 322 8.0689 0.00000 323 8.1418 0.00000 324 8.1518 0.00000 325 8.1791 0.00000 326 8.1908 0.00000 327 8.2517 0.00000 328 8.2962 0.00000 329 8.3388 0.00000 330 8.3553 0.00000 331 8.3678 0.00000 332 8.4296 0.00000 333 8.4752 0.00000 334 8.5040 0.00000 335 8.5322 0.00000 336 8.6212 0.00000 337 8.6231 0.00000 338 8.6530 0.00000 339 8.6917 0.00000 340 8.6972 0.00000 341 8.7048 0.00000 342 8.7587 0.00000 343 8.7717 0.00000 344 8.8238 0.00000 345 8.8473 0.00000 346 8.8777 0.00000 347 8.8905 0.00000 348 8.9110 0.00000 349 8.9331 0.00000 350 8.9933 0.00000 351 8.9934 0.00000 352 9.0819 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1848 2.00000 2 -28.1848 2.00000 3 -27.8737 2.00000 4 -27.8737 2.00000 5 -27.8546 2.00000 6 -27.8546 2.00000 7 -27.8489 2.00000 8 -27.8489 2.00000 9 -23.4548 2.00000 10 -23.4479 2.00000 11 -23.3899 2.00000 12 -23.3858 2.00000 13 -23.1880 2.00000 14 -23.1803 2.00000 15 -23.1270 2.00000 16 -23.1227 2.00000 17 -20.8789 2.00000 18 -20.8691 2.00000 19 -20.5638 2.00000 20 -20.5523 2.00000 21 -20.0959 2.00000 22 -20.0944 2.00000 23 -20.0638 2.00000 24 -20.0355 2.00000 25 -20.0191 2.00000 26 -20.0148 2.00000 27 -19.9998 2.00000 28 -19.9776 2.00000 29 -19.9278 2.00000 30 -19.9242 2.00000 31 -19.9222 2.00000 32 -19.9199 2.00000 33 -19.8738 2.00000 34 -19.8731 2.00000 35 -19.6495 2.00000 36 -19.6271 2.00000 37 -19.5704 2.00000 38 -19.5467 2.00000 39 -19.2978 2.00000 40 -19.2744 2.00000 41 -19.2685 2.00000 42 -19.2679 2.00000 43 -19.2108 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0.019092 12.52636 4.98183 2.82733 0.016559 0.056925 -0.019092 12.94395 -0.00000 7.68050 0.119859 -0.000000 0.098713 5.85207 -0.00000 1.90696 -0.119859 0.000000 -0.098713 12.03251 -0.00000 9.01836 0.209758 0.000000 0.082318 6.76351 -0.00000 0.56911 -0.209758 0.000000 -0.082318 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.4948645214 eV energy without entropy= -688.4948645214 energy(sigma->0) = -688.49486452 d Force = 0.2371133E-02[ 0.124E-02, 0.350E-02] d Energy = 0.1592123E-02 0.779E-03 d Force =-0.2736005E+01[-0.274E+01,-0.273E+01] d Ewald =-0.8343074E+00-0.190E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.1822804E-01 (-0.1868120E+00) number of electron 560.0000044 magnetization augmentation part 35.1304058 magnetization free energy = -0.676661220910E+03 energy without entropy= -0.676661220910E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1049571E-02 (-0.4839060E-02) number of electron 560.0000044 magnetization augmentation part 35.1517741 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1508 1.1508 free energy = -0.676662270481E+03 energy without entropy= -0.676662270481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4704 total energy-change (2. order) : 0.8168187E-03 (-0.2372991E-03) number of electron 560.0000044 magnetization augmentation part 35.1517741 magnetization free energy = -0.676661453663E+03 energy without entropy= -0.676661453663E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2882694 Edisp (eV): -11.86363 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1116.90909 1116.90909 1116.90909 Ewald -4900.66502 -7798.06973 -7805.10033 -0.00000 0.00000 214.89653 Hartree 6028.53634 4052.09664 4342.88348 0.00001 -0.00000 209.98183 E(xc) -2506.56247 -2511.88210 -2512.72910 0.00016 0.00001 0.41749 Local -9286.91054 -4628.71114 -4954.66514 0.00230 0.00001 -440.29402 n-local -684.19311 -689.21275 -694.28623 0.00002 -0.00542 -0.22189 augment 152.59177 165.55238 167.05530 -0.00112 -0.00005 1.68764 Kinetic 10094.72673 10305.12377 10351.73903 0.06658 0.00302 12.72485 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.07167 -13.25614 -14.18986 -0.00000 0.00000 0.00434 ------------------------------------------------------------------------------------- Total 1.36111 -1.44998 -2.38376 0.00000 0.00000 -0.80322 in kB 1.41058 -1.50268 -2.47039 0.00000 0.00000 -0.83241 external pressure = -0.85 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1545.99 direct lattice vectors reciprocal lattice vectors 19.544706067 0.000000000 0.091850571 0.051145548 -0.060011716 0.004085860 9.772353034 8.331706416 0.045925286 0.000000000 0.120023432 0.000000000 -0.758153057 0.000000000 9.490327629 -0.000495004 0.000000000 0.105330896 length of vectors 19.544921893 12.842052980 9.520562723 0.078955478 0.120023432 0.105332059 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.140E+03 0.351E-05 0.518E+02 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1.81769 6.87510 -0.039392 -0.189665 0.185365 19.48346 1.81769 2.79893 0.039392 -0.189665 -0.185365 9.71110 6.51402 2.75300 0.039392 0.189665 -0.185365 9.07545 6.51402 6.82917 -0.039392 0.189665 0.185365 3.66785 2.13444 3.14886 0.007372 0.001532 0.017853 15.11871 2.13444 6.43332 -0.007372 0.001532 -0.017853 24.89106 6.19727 6.47924 -0.007372 -0.001532 -0.017853 13.44020 6.19727 3.19478 0.007372 -0.001532 0.017853 22.29172 3.34697 2.87082 0.020766 -0.056323 -0.012951 16.03954 3.34697 6.80321 -0.020766 -0.056323 0.012951 6.26719 4.98474 6.75728 -0.020766 0.056323 0.012951 12.51936 4.98474 2.82489 0.020766 0.056323 -0.012951 12.94000 -0.00000 7.67626 0.040774 0.000000 0.107440 5.84655 -0.00000 1.90592 -0.040774 0.000000 -0.107440 12.02963 -0.00000 9.01502 0.185367 0.000000 0.033810 6.75693 -0.00000 0.56716 -0.185367 0.000000 -0.033810 ----------------------------------------------------------------------------------- total drift: -0.000000 0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5250837481 eV energy without entropy= -688.5250837481 energy(sigma->0) = -688.52508375 d Force = 0.3057259E-01[ 0.247E-01, 0.364E-01] d Energy = 0.3021923E-01 0.353E-03 d Force =-0.1008190E+01[-0.103E+01,-0.985E+00] d Ewald = 0.3098892E+01-0.411E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.030219 1 .order -0.030726 -0.036578 -0.024875 (g-gl).g = 0.146E+00 g.g = 0.189E+00 gl.gl = 0.364E+00 g(Force) = 0.184E+00 g(Stress)= 0.500E-02 ortho = 0.830E-02 gamma = 0.40067 trial = 0.19064 opt step = 0.59586 (harmonic = 0.59586) maximal distance =0.02267325 next E = -688.552028 (d E = -0.05716) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9199268E-04 (-0.8430320E+00) number of electron 560.0000056 magnetization augmentation part 35.1024013 magnetization free energy = -0.676662178489E+03 energy without entropy= -0.676662178489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.4115084E-02 (-0.2180932E-01) number of electron 560.0000056 magnetization augmentation part 35.1495107 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1506 1.1506 free energy = -0.676666293573E+03 energy without entropy= -0.676666293573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.3685756E-02 (-0.1118332E-02) number of electron 560.0000056 magnetization augmentation part 35.1623038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4274 1.0889 1.7660 free energy = -0.676662607817E+03 energy without entropy= -0.676662607817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.8072335E-03 (-0.3575469E-03) number of electron 560.0000056 magnetization augmentation part 35.1623038 magnetization free energy = -0.676661800584E+03 energy without entropy= -0.676661800584E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4720 2 -35.4720 3 -35.1277 4 -35.1277 5 -35.1272 6 -35.1272 7 -35.1272 8 -35.1272 9 -39.4343 10 -39.4755 11 -39.1896 12 -39.1896 13 -38.8860 14 -38.8860 15 -38.8860 16 -38.8860 17 -95.0193 18 -95.0193 19 -95.0193 20 -95.0193 21 -94.7847 22 -94.7847 23 -94.7847 24 -94.7847 25 -93.9180 26 -93.9180 27 -93.6427 28 -93.6427 29 -93.3775 30 -93.3775 31 -93.3775 32 -93.3775 33 -74.3692 34 -74.3692 35 -74.3692 36 -74.3692 37 -74.4730 38 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0.620E+01 0.922E-12 -.885E+02 -.248E-01 0.000E+00 0.812E+01 -.633E-02 -.158E-06 0.463E-02 ----------------------------------------------------------------------------------------------- -.191E-09 -.155E-09 0.252E-09 0.247E-12 0.130E-13 -.838E-12 0.444E-14 0.355E-14 -.533E-14 0.187E-10 0.221E-10 -.409E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.24404 -0.00000 4.05494 -0.006077 0.000000 0.031166 5.52238 -0.00000 5.51601 0.006077 0.000000 -0.031166 3.07447 -0.00000 8.91000 -0.031995 0.000000 -0.015929 15.69195 -0.00000 0.66095 0.031995 0.000000 0.015929 22.67343 5.10594 8.10792 -0.038842 -0.003570 0.073563 15.61697 5.10594 1.55433 0.038842 -0.003570 -0.073563 5.85498 3.23139 1.50868 0.038842 0.003570 -0.073563 12.91144 3.23139 8.06227 -0.038842 0.003570 0.073563 9.38321 -0.00000 4.78547 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.50221 4.16867 4.76265 -0.000000 0.000000 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16.02391 3.34642 6.79688 -0.024698 -0.054619 0.001784 6.26192 4.99091 6.75122 -0.024698 0.054619 0.001784 12.50450 4.99091 2.81972 0.024698 0.054619 -0.001784 12.93161 -0.00000 7.66723 -0.117294 0.000000 0.122795 5.83481 -0.00000 1.90372 0.117294 0.000000 -0.122795 12.02348 -0.00000 9.00792 0.131847 0.000000 -0.060890 6.74294 -0.00000 0.56302 -0.131847 0.000000 0.060890 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5496302230 eV energy without entropy= -688.5496302230 energy(sigma->0) = -688.54963022 d Force = 0.2539353E-01[-0.173E-02, 0.525E-01] d Energy = 0.2454647E-01 0.847E-03 d Force =-0.2304486E+01[-0.241E+01,-0.220E+01] d Ewald = 0.6429698E+01-0.873E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) :-0.1370418E-01 (-0.2300019E+00) number of electron 560.0000060 magnetization augmentation part 35.1197045 magnetization free energy = -0.676676311994E+03 energy without entropy= -0.676676311994E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1035537E-02 (-0.6219050E-02) number of electron 560.0000060 magnetization augmentation part 35.1496283 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0647 1.0647 free energy = -0.676677347532E+03 energy without entropy= -0.676677347532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4576 total energy-change (2. order) : 0.8367915E-03 (-0.2790430E-03) number of electron 560.0000060 magnetization augmentation part 35.1496283 magnetization free energy = -0.676676510740E+03 energy without entropy= -0.676676510740E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4647 2 -35.4647 3 -35.1176 4 -35.1176 5 -35.1179 6 -35.1179 7 -35.1179 8 -35.1179 9 -39.4220 10 -39.4779 11 -39.1756 12 -39.1756 13 -38.8726 14 -38.8726 15 -38.8726 16 -38.8726 17 -95.0105 18 -95.0105 19 -95.0105 20 -95.0105 21 -94.7784 22 -94.7784 23 -94.7784 24 -94.7784 25 -93.9109 26 -93.9109 27 -93.6240 28 -93.6240 29 -93.3722 30 -93.3723 31 -93.3722 32 -93.3723 33 -74.3495 34 -74.3495 35 -74.3495 36 -74.3495 37 -74.4653 38 -74.4653 39 -74.4653 40 -74.4653 41 -74.5236 42 -74.5236 43 -74.5236 44 -74.5236 45 -74.6324 46 -74.6324 47 -74.6324 48 -74.6324 49 -74.4427 50 -74.4427 51 -74.4427 52 -74.4427 53 -74.4880 54 -74.4880 55 -74.4880 56 -74.4880 57 -74.5853 58 -74.5853 59 -74.5853 60 -74.5853 61 -74.1002 62 -74.1002 63 -74.1002 64 -74.1002 65 -76.1255 66 -76.1255 67 -75.5802 68 -75.5802 69 -75.3484 70 -75.3484 71 -75.3484 72 -75.3484 73 -74.8680 74 -74.8680 75 -74.8680 76 -74.8680 77 -75.1737 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----------------------------------------------------------------------------------- 13.23812 -0.00000 4.05184 -0.001116 0.000000 0.031267 5.51796 -0.00000 5.51037 0.001116 0.000000 -0.031267 3.07171 -0.00000 8.90307 -0.025027 0.000000 -0.019563 15.68436 -0.00000 0.65914 0.025027 0.000000 0.019563 22.65994 5.10689 8.10068 -0.039570 -0.007001 0.075689 15.61065 5.10689 1.55019 0.039570 -0.007001 -0.075689 5.85339 3.23238 1.50586 0.039570 0.007001 -0.075689 12.90268 3.23238 8.05635 -0.039570 0.007001 0.075689 9.37804 -0.00000 4.78110 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.49941 4.16964 4.75894 0.000000 0.000000 -0.000000 14.25667 4.16964 4.80327 0.000000 0.000000 -0.000000 19.31272 4.15937 2.42323 -0.024556 -0.078686 0.030568 18.95787 4.15937 7.22764 0.024556 -0.078686 -0.030568 9.20061 4.17991 7.18331 0.024556 0.078686 -0.030568 9.55546 4.17991 2.37890 -0.024556 0.078686 0.030568 21.01465 5.55012 4.99057 -0.038018 -0.089625 0.055025 17.25595 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-0.045720 20.59714 4.52983 4.01444 0.046347 0.117299 0.109166 17.67346 4.52983 5.63644 -0.046347 0.117299 -0.109166 7.91620 3.80945 5.59211 -0.046347 -0.117299 -0.109166 10.83988 3.80945 3.97010 0.046347 -0.117299 0.109166 20.46841 5.24826 6.34028 0.003116 0.064386 -0.065434 17.80218 5.24826 3.31059 -0.003116 0.064386 0.065434 8.04492 3.09102 3.26626 -0.003116 -0.064386 0.065434 10.71115 3.09102 6.29595 0.003116 -0.064386 -0.065434 20.58814 6.91540 4.56671 0.009135 0.028986 -0.081126 17.68246 6.91540 5.08416 -0.009135 0.028986 0.081126 7.92520 1.42388 5.03983 -0.009135 -0.028986 0.081126 10.83087 1.42388 4.52238 0.009135 -0.028986 -0.081126 20.17854 1.42669 9.26022 -0.008974 0.011404 -0.022867 18.09206 1.42669 0.39066 0.008974 0.011404 0.022867 8.33480 6.91259 0.34632 0.008974 -0.011404 0.022867 10.42128 6.91259 9.21589 -0.008974 -0.011404 -0.022867 20.90608 3.04688 1.61696 -0.055690 0.028005 0.112406 17.36452 3.04688 8.03391 0.055690 0.028005 -0.112406 7.60726 5.29240 7.98958 0.055690 -0.028005 -0.112406 11.14882 5.29240 1.57263 -0.055690 -0.028005 0.112406 22.50482 5.57677 5.09698 0.108042 -0.002738 -0.030381 15.76577 5.57677 4.55389 -0.108042 -0.002738 0.030381 6.00851 2.76251 4.50956 -0.108042 0.002738 0.030381 12.74756 2.76251 5.05265 0.108042 0.002738 -0.030381 3.39213 2.73495 0.18571 0.220465 -0.009004 0.004058 15.36394 2.73495 9.37650 -0.220465 -0.009004 -0.004058 25.12121 5.60433 9.42083 -0.220465 0.009004 -0.004058 13.14939 5.60433 0.23005 0.220465 0.009004 0.004058 0.65305 -0.00000 2.12276 -0.005780 0.000000 -0.028799 18.10302 -0.00000 7.43945 0.005780 0.000000 0.028799 9.70453 -0.00000 6.90915 0.252091 0.000000 0.027850 9.05154 -0.00000 2.65306 -0.252091 0.000000 -0.027850 3.65840 2.89154 6.20124 -0.086473 -0.137522 0.016854 15.09767 2.89154 3.36097 0.086473 -0.137522 -0.016854 24.85493 5.44773 3.40530 0.086473 0.137522 -0.016854 13.41566 5.44773 6.24557 -0.086473 0.137522 0.016854 19.88985 5.90346 1.56288 0.087338 0.111777 -0.056449 18.38075 5.90346 8.08800 -0.087338 0.111777 0.056449 8.62349 2.43582 8.04367 -0.087338 -0.111777 0.056449 10.13259 2.43582 1.51854 0.087338 -0.111777 -0.056449 19.43161 2.35870 6.33643 -0.010013 -0.152153 0.007486 18.83898 2.35870 3.31444 0.010013 -0.152153 -0.007486 9.08172 5.98058 3.27011 0.010013 0.152153 -0.007486 9.67435 5.98058 6.29210 -0.010013 0.152153 0.007486 3.57675 3.11619 3.24626 -0.034668 -0.012910 0.023681 15.17932 3.11619 6.31595 0.034668 -0.012910 -0.023681 24.93658 5.22309 6.36028 0.034668 0.012910 -0.023681 13.33401 5.22309 3.29059 -0.034668 0.012910 0.023681 11.99475 -0.00000 8.01942 0.160345 0.000000 0.066395 6.76132 -0.00000 1.54279 -0.160345 0.000000 -0.066395 1.62814 -0.00000 2.29965 -0.086662 0.000000 0.040958 17.12794 -0.00000 7.26256 0.086662 0.000000 -0.040958 0.19618 -0.00000 2.98330 0.116134 0.000000 0.099588 18.55989 -0.00000 6.57891 -0.116134 0.000000 -0.099588 10.64517 -0.00000 7.33727 -0.329065 0.000000 -0.271907 8.11090 -0.00000 2.22493 0.329065 0.000000 0.271907 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0.035458 18.01593 1.82383 3.38544 0.105935 0.110202 -0.035458 8.25867 6.51545 3.34110 0.105935 -0.110202 -0.035458 10.49740 6.51545 6.22111 -0.105935 -0.110202 0.035458 18.81797 1.82691 6.88326 0.047806 -0.145991 0.112322 19.45262 1.82691 2.76761 -0.047806 -0.145991 -0.112322 9.69536 6.51237 2.72328 -0.047806 0.145991 -0.112322 9.06071 6.51237 6.83893 0.047806 0.145991 0.112322 3.66402 2.13815 3.14670 0.008881 0.022933 0.022517 15.09205 2.13815 6.41551 -0.008881 0.022933 -0.022517 24.84931 6.20113 6.45984 -0.008881 -0.022933 -0.022517 13.42128 6.20113 3.19103 0.008881 -0.022933 0.022517 22.25479 3.34527 2.85968 0.012714 -0.047589 -0.006013 16.01580 3.34527 6.79120 -0.012714 -0.047589 0.006013 6.25854 4.99401 6.74686 -0.012714 0.047589 0.006013 12.49753 4.99401 2.81534 0.012714 0.047589 -0.006013 12.92603 -0.00000 7.66161 -0.124988 0.000000 0.105558 5.83004 -0.00000 1.90060 0.124988 0.000000 -0.105558 12.02114 -0.00000 9.00157 0.105521 0.000000 -0.068010 6.73493 -0.00000 0.56064 -0.105521 0.000000 0.068010 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.5808199984 eV energy without entropy= -688.5808199984 energy(sigma->0) = -688.58082000 d Force = 0.3054954E-01[ 0.254E-01, 0.357E-01] d Energy = 0.3118978E-01-0.640E-03 d Force = 0.2856382E+01[ 0.284E+01, 0.287E+01] d Ewald = 0.8446087E+01-0.559E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031190 1 .order -0.031504 -0.036224 -0.026785 (g-gl).g = 0.201E+00 g.g = 0.194E+00 gl.gl = 0.189E+00 g(Force) = 0.190E+00 g(Stress)= 0.368E-02 ortho =-0.522E-02 gamma = 1.06418 trial = 0.19253 opt step = 0.73883 (harmonic = 0.73883) maximal distance =0.03568509 next E = -688.619136 (d E = -0.06951) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1599226E-01 (-0.1841046E+01) number of electron 560.0000060 magnetization augmentation part 35.0617285 magnetization free energy = -0.676661355274E+03 energy without entropy= -0.676661355274E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.5775833E-02 (-0.4909549E-01) number of electron 560.0000060 magnetization augmentation part 35.1495472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0736 1.0736 free energy = -0.676667131107E+03 energy without entropy= -0.676667131107E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.6887640E-02 (-0.2404845E-02) number of electron 560.0000060 magnetization augmentation part 35.1668986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3532 1.0434 1.6630 free energy = -0.676660243466E+03 energy without entropy= -0.676660243466E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.1490461E-02 (-0.8161156E-03) number of electron 560.0000060 magnetization augmentation part 35.1492658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 2.0395 0.9703 0.9703 free energy = -0.676658753005E+03 energy without entropy= -0.676658753005E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.9829596E-04 (-0.8753595E-04) number of electron 560.0000060 magnetization augmentation part 35.1492658 magnetization free energy = -0.676658654709E+03 energy without entropy= -0.676658654709E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4485 2 -35.4485 3 -35.1102 4 -35.1102 5 -35.0988 6 -35.0988 7 -35.0988 8 -35.0988 9 -39.3856 10 -39.5490 11 -39.1166 12 -39.1166 13 -38.8488 14 -38.8488 15 -38.8488 16 -38.8488 17 -95.0164 18 -95.0164 19 -95.0164 20 -95.0164 21 -94.7897 22 -94.7897 23 -94.7897 24 -94.7897 25 -93.8980 26 -93.8980 27 -93.5823 28 -93.5823 29 -93.3622 30 -93.3622 31 -93.3622 32 -93.3622 33 -74.3391 34 -74.3391 35 -74.3391 36 -74.3391 37 -74.4757 38 -74.4757 39 -74.4757 40 -74.4757 41 -74.5228 42 -74.5228 43 -74.5228 44 -74.5228 45 -74.6293 46 -74.6293 47 -74.6293 48 -74.6293 49 -74.5148 50 -74.5148 51 -74.5148 52 -74.5148 53 -74.4936 54 -74.4936 55 -74.4936 56 -74.4936 57 -74.5733 58 -74.5732 59 -74.5733 60 -74.5732 61 -74.0705 62 -74.0705 63 -74.0705 64 -74.0705 65 -76.1187 66 -76.1187 67 -75.5343 68 -75.5343 69 -75.3050 70 -75.3050 71 -75.3050 72 -75.3050 73 -74.8623 74 -74.8622 75 -74.8623 76 -74.8622 77 -75.1322 78 -75.1321 79 -75.1322 80 -75.1321 81 -75.2437 82 -75.2437 83 -75.2437 84 -75.2437 85 -75.4542 86 -75.4542 87 -39.3248 88 -39.3248 89 -40.0102 90 -40.0102 91 -38.0813 92 -38.0813 93 -39.7582 94 -39.7582 95 -38.3969 96 -38.3970 97 -38.3969 98 -38.3970 99 -38.9933 100 -38.9934 101 -38.9933 102 -38.9934 103 -38.1742 104 -38.1743 105 -38.1742 106 -38.1743 107 -38.7533 108 -38.7534 109 -38.7533 110 -38.7534 111 -38.7905 112 -38.7905 113 -38.7905 114 -38.7905 115 -38.8865 116 -38.8865 117 -38.8865 118 -38.8865 119 -38.8013 120 -38.8013 121 -38.8013 122 -38.8013 123 -38.5038 124 -38.5038 125 -38.5038 126 -38.5038 127 -38.8008 128 -38.8008 129 -39.0360 130 -39.0360 E-fermi : -0.3319 XC(G=0): -8.5006 alpha+bet : -7.6586 Fermi energy: -0.3318610635 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1663 2.00000 2 -28.1663 2.00000 3 -27.8447 2.00000 4 -27.8444 2.00000 5 -27.8275 2.00000 6 -27.8272 2.00000 7 -27.8214 2.00000 8 -27.8214 2.00000 9 -23.4283 2.00000 10 -23.4193 2.00000 11 -23.3585 2.00000 12 -23.3561 2.00000 13 -23.2494 2.00000 14 -23.2427 2.00000 15 -23.1867 2.00000 16 -23.1815 2.00000 17 -20.7879 2.00000 18 -20.7785 2.00000 19 -20.3884 2.00000 20 -20.3767 2.00000 21 -20.0282 2.00000 22 -20.0250 2.00000 23 -19.9204 2.00000 24 -19.9144 2.00000 25 -19.9078 2.00000 26 -19.8969 2.00000 27 -19.8723 2.00000 28 -19.8705 2.00000 29 -19.8691 2.00000 30 -19.8649 2.00000 31 -19.8324 2.00000 32 -19.8194 2.00000 33 -19.7996 2.00000 34 -19.7930 2.00000 35 -19.6333 2.00000 36 -19.6146 2.00000 37 -19.5260 2.00000 38 -19.5000 2.00000 39 -19.2864 2.00000 40 -19.2516 2.00000 41 -19.2283 2.00000 42 -19.2235 2.00000 43 -19.1805 2.00000 44 -19.1721 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0.097884 8.32260 6.91398 0.33996 0.128468 0.342010 0.097884 10.40411 6.91398 9.19746 -0.128468 0.342010 -0.097884 20.87549 3.04763 1.60900 -0.002104 -0.014450 0.137567 17.33889 3.04763 8.00958 0.002104 -0.014450 -0.137567 7.59505 5.29717 7.96900 0.002104 0.014450 -0.137567 11.13165 5.29717 1.56842 -0.002104 0.014450 0.137567 22.48184 5.57970 5.07914 -0.200080 0.065855 -0.008604 15.73254 5.57970 4.53944 0.200080 0.065855 0.008604 5.98870 2.76510 4.49886 0.200080 -0.065855 0.008604 12.73800 2.76510 5.03856 -0.200080 -0.065855 -0.008604 3.39644 2.73173 0.18391 -0.099906 -0.013616 0.022180 15.33027 2.73173 9.35351 0.099906 -0.013616 -0.022180 25.07410 5.61307 9.39410 0.099906 0.013616 -0.022180 13.14028 5.61307 0.22449 -0.099906 0.013616 0.022180 0.65328 -0.00000 2.12280 -0.119566 0.000000 0.131926 18.07342 -0.00000 7.41462 0.119566 0.000000 -0.131926 9.68609 -0.00000 6.88945 0.225780 0.000000 0.170796 9.04062 -0.00000 2.64797 -0.225780 0.000000 -0.170796 3.64927 2.89124 6.18817 0.079341 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19.51104 6.52781 2.23724 0.128523 0.057707 0.001618 18.70334 6.52781 7.38134 -0.128523 0.057707 -0.001618 8.95950 1.81699 7.34076 -0.128523 -0.057707 -0.001618 9.76720 1.81699 2.19666 0.128523 -0.057707 0.001618 20.22249 1.83172 6.24891 -0.065929 0.064645 0.029486 17.99190 1.83172 3.36967 0.065929 0.064645 -0.029486 8.24806 6.51308 3.32909 0.065929 -0.064645 -0.029486 10.47865 6.51308 6.20833 -0.065929 -0.064645 0.029486 18.78936 1.83175 6.88876 0.258517 0.016292 -0.088655 19.42502 1.83175 2.72982 -0.258517 0.016292 0.088655 9.68119 6.51305 2.68924 -0.258517 -0.016292 0.088655 9.04552 6.51305 6.84818 0.258517 -0.016292 -0.088655 3.66012 2.14168 3.14370 0.017761 0.018043 0.025541 15.06658 2.14168 6.39372 -0.017761 0.018043 -0.025541 24.81042 6.20312 6.43430 -0.017761 -0.018043 -0.025541 13.40396 6.20312 3.18428 0.017761 -0.018043 0.025541 22.22159 3.34201 2.84351 -0.019380 -0.028591 -0.019337 15.99279 3.34201 6.77507 0.019380 -0.028591 0.019337 6.24895 5.00279 6.73449 0.019380 0.028591 0.019337 12.47776 5.00279 2.80293 -0.019380 0.028591 -0.019337 12.91019 -0.00000 7.64566 -0.140719 0.000000 0.055915 5.81651 -0.00000 1.89176 0.140719 0.000000 -0.055915 12.01448 -0.00000 8.98354 0.034453 0.000000 -0.076559 6.71223 -0.00000 0.55388 -0.034453 0.000000 0.076559 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6099627342 eV energy without entropy= -688.6099627342 energy(sigma->0) = -688.60996273 d Force = 0.2630036E-01[-0.194E-01, 0.720E-01] d Energy = 0.2914274E-01-0.284E-02 d Force = 0.7883384E+01[ 0.775E+01, 0.802E+01] d Ewald = 0.2379217E+02-0.159E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1046220E-01 (-0.3502142E+00) number of electron 560.0000064 magnetization augmentation part 35.1258223 magnetization free energy = -0.676669215202E+03 energy without entropy= -0.676669215202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2590644E-02 (-0.8385192E-02) number of electron 560.0000064 magnetization augmentation part 35.1564705 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9648 0.9648 free energy = -0.676671805847E+03 energy without entropy= -0.676671805847E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.1380043E-02 (-0.3192190E-03) number of electron 560.0000064 magnetization augmentation part 35.1613411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3746 1.0495 1.6996 free energy = -0.676670425803E+03 energy without entropy= -0.676670425803E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.4044094E-03 (-0.1673581E-03) number of electron 560.0000064 magnetization augmentation part 35.1613411 magnetization free energy = -0.676670021394E+03 energy without entropy= -0.676670021394E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4365 2 -35.4365 3 -35.1016 4 -35.1016 5 -35.0962 6 -35.0962 7 -35.0962 8 -35.0962 9 -39.3750 10 -39.5379 11 -39.1033 12 -39.1033 13 -38.8463 14 -38.8463 15 -38.8463 16 -38.8463 17 -95.0127 18 -95.0127 19 -95.0127 20 -95.0127 21 -94.7995 22 -94.7995 23 -94.7995 24 -94.7995 25 -93.8850 26 -93.8850 27 -93.5636 28 -93.5636 29 -93.3544 30 -93.3544 31 -93.3544 32 -93.3544 33 -74.3448 34 -74.3448 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-0.00000 6.88294 0.067063 -0.000000 0.109137 9.03318 -0.00000 2.64437 -0.067063 -0.000000 -0.109137 3.64574 2.89223 6.18382 0.061914 0.106834 0.069937 15.06677 2.89223 3.34349 -0.061914 0.106834 -0.069937 24.80405 5.45647 3.38240 -0.061914 -0.106834 -0.069937 13.38302 5.45647 6.22273 0.061914 -0.106834 0.069937 19.84250 5.91544 1.55729 -0.095005 0.204131 0.072530 18.34457 5.91544 8.04784 0.095005 0.204131 -0.072530 8.60729 2.43325 8.00893 0.095005 -0.204131 -0.072530 10.10522 2.43325 1.51838 -0.095005 -0.204131 0.072530 19.38048 2.36160 6.31770 -0.202613 -0.193558 0.128064 18.80659 2.36160 3.28743 0.202613 -0.193558 -0.128064 9.06931 5.98710 3.24852 0.202613 0.193558 -0.128064 9.64320 5.98710 6.27879 -0.202613 0.193558 0.128064 3.56527 3.12087 3.23977 -0.015236 -0.034441 0.005266 15.14723 3.12087 6.28754 0.015236 -0.034441 -0.005266 24.88451 5.22782 6.32645 0.015236 0.034441 -0.005266 13.30255 5.22782 3.27868 -0.015236 0.034441 0.005266 11.97127 -0.00000 7.99461 0.150588 -0.000000 0.081873 6.74124 -0.00000 1.53270 -0.150588 -0.000000 -0.081873 1.62580 -0.00000 2.30146 0.026131 -0.000000 -0.019886 17.08671 -0.00000 7.22585 -0.026131 -0.000000 0.019886 0.21368 -0.00000 2.99664 0.074276 -0.000000 -0.005015 18.49883 -0.00000 6.53067 -0.074276 -0.000000 0.005015 10.61963 -0.00000 7.30774 -0.366049 -0.000000 -0.186543 8.09288 -0.00000 2.21957 0.366049 -0.000000 0.186543 9.04082 -0.00000 7.62039 0.121234 -0.000000 -0.098690 9.67169 -0.00000 1.90692 -0.121234 -0.000000 0.098690 4.30468 2.56178 6.86921 -0.075830 -0.026204 -0.073404 14.40782 2.56178 2.65809 0.075830 -0.026204 0.073404 24.14510 5.78692 2.69701 0.075830 0.026204 0.073404 14.04196 5.78692 6.90813 -0.075830 0.026204 -0.073404 3.10022 2.11303 5.93874 -0.035044 -0.056876 0.001502 15.61229 2.11303 3.58857 0.035044 -0.056876 -0.001502 25.34957 6.23567 3.62748 0.035044 0.056876 -0.001502 12.83750 6.23567 5.97765 -0.035044 0.056876 0.001502 20.81865 6.07940 1.48368 0.027419 -0.001616 0.026679 17.36841 6.07940 8.12145 -0.027419 -0.001616 -0.026679 7.63114 2.26930 8.08254 -0.027419 0.001616 -0.026679 11.08137 2.26930 1.44477 0.027419 0.001616 0.026679 19.50253 6.52949 2.24287 0.117725 0.056437 -0.002277 18.68453 6.52949 7.36226 -0.117725 0.056437 0.002277 8.94726 1.81921 7.32335 -0.117725 -0.056437 0.002277 9.76525 1.81921 2.20396 0.117725 -0.056437 -0.002277 20.20648 1.83580 6.24228 -0.051852 0.041518 0.027200 17.98059 1.83580 3.36285 0.051852 0.041518 -0.027200 8.24331 6.51290 3.32394 0.051852 -0.041518 -0.027200 10.46920 6.51290 6.20337 -0.051852 -0.041518 0.027200 18.77769 1.83420 6.88996 0.204684 -0.046634 -0.038559 19.40938 1.83420 2.71518 -0.204684 -0.046634 0.038559 9.67210 6.51450 2.67626 -0.204684 0.046634 0.038559 9.04041 6.51450 6.85104 0.204684 0.046634 -0.038559 3.65821 2.14368 3.14269 0.020389 0.003798 0.025819 15.05430 2.14368 6.38462 -0.020389 0.003798 -0.025819 24.79158 6.20502 6.42353 -0.020389 -0.003798 -0.025819 13.39549 6.20502 3.18160 0.020389 -0.003798 0.025819 22.20539 3.34114 2.83654 -0.035775 -0.021748 -0.022110 15.98168 3.34114 6.76859 0.035775 -0.021748 0.022110 6.24440 5.00755 6.72968 0.035775 0.021748 0.022110 12.46811 5.00755 2.79763 -0.035775 0.021748 -0.022110 12.90095 -0.00000 7.63963 -0.052337 -0.000000 0.015783 5.81156 -0.00000 1.88767 0.052337 -0.000000 -0.015783 12.01047 -0.00000 8.97559 0.020519 -0.000000 -0.021668 6.70204 -0.00000 0.55172 -0.020519 -0.000000 0.021668 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6378502004 eV energy without entropy= -688.6378502004 energy(sigma->0) = -688.63785020 d Force = 0.2591013E-01[ 0.201E-01, 0.318E-01] d Energy = 0.2788747E-01-0.198E-02 d Force = 0.3736820E+01[ 0.375E+01, 0.372E+01] d Ewald = 0.8993020E+01-0.526E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.027887 1 .order -0.027820 -0.034484 -0.021155 (g-gl).g = 0.240E+00 g.g = 0.230E+00 gl.gl = 0.194E+00 g(Force) = 0.225E+00 g(Stress)= 0.499E-02 ortho =-0.271E-01 gamma = 1.24135 trial = 0.17579 opt step = 0.45478 (harmonic = 0.45478) maximal distance =0.02730266 next E = -688.654569 (d E = -0.04461) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1035548E-01 (-0.8808227E+00) number of electron 560.0000071 magnetization augmentation part 35.1184543 magnetization free energy = -0.676660070327E+03 energy without entropy= -0.676660070327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.5537996E-02 (-0.2120611E-01) number of electron 560.0000071 magnetization augmentation part 35.1691354 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9694 0.9694 free energy = -0.676665608323E+03 energy without entropy= -0.676665608323E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.3459008E-02 (-0.8697722E-03) number of electron 560.0000071 magnetization augmentation part 35.1765059 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3704 1.0555 1.6854 free energy = -0.676662149315E+03 energy without entropy= -0.676662149315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.1049506E-02 (-0.4457955E-03) number of electron 560.0000071 magnetization augmentation part 35.1704957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 2.1779 0.9828 0.9828 free energy = -0.676661099810E+03 energy without entropy= -0.676661099810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.6505039E-04 (-0.6664953E-04) number of electron 560.0000071 magnetization augmentation part 35.1704957 magnetization free energy = -0.676661034759E+03 energy without entropy= -0.676661034759E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4218 2 -35.4218 3 -35.0892 4 -35.0892 5 -35.1022 6 -35.1023 7 -35.1022 8 -35.1023 9 -39.3579 10 -39.4998 11 -39.0874 12 -39.0874 13 -38.8419 14 -38.8419 15 -38.8419 16 -38.8419 17 -95.0109 18 -95.0109 19 -95.0109 20 -95.0109 21 -94.8104 22 -94.8104 23 -94.8104 24 -94.8104 25 -93.8644 26 -93.8644 27 -93.5319 28 -93.5319 29 -93.3456 30 -93.3456 31 -93.3456 32 -93.3456 33 -74.3419 34 -74.3419 35 -74.3419 36 -74.3419 37 -74.4421 38 -74.4421 39 -74.4421 40 -74.4421 41 -74.5613 42 -74.5613 43 -74.5613 44 -74.5613 45 -74.6006 46 -74.6006 47 -74.6006 48 -74.6006 49 -74.4685 50 -74.4685 51 -74.4685 52 -74.4685 53 -74.4980 54 -74.4980 55 -74.4980 56 -74.4980 57 -74.5928 58 -74.5928 59 -74.5928 60 -74.5928 61 -74.1574 62 -74.1574 63 -74.1574 64 -74.1574 65 -76.0477 66 -76.0477 67 -75.5403 68 -75.5403 69 -75.2831 70 -75.2831 71 -75.2831 72 -75.2831 73 -74.8627 74 -74.8627 75 -74.8627 76 -74.8627 77 -75.1026 78 -75.1026 79 -75.1026 80 -75.1026 81 -75.2327 82 -75.2327 83 -75.2327 84 -75.2327 85 -75.4049 86 -75.4049 87 -39.2538 88 -39.2538 89 -39.9508 90 -39.9508 91 -38.2047 92 -38.2047 93 -39.7126 94 -39.7126 95 -38.3874 96 -38.3875 97 -38.3874 98 -38.3875 99 -38.9796 100 -38.9796 101 -38.9796 102 -38.9796 103 -38.2200 104 -38.2200 105 -38.2200 106 -38.2200 107 -38.7441 108 -38.7440 109 -38.7441 110 -38.7440 111 -38.7795 112 -38.7796 113 -38.7795 114 -38.7796 115 -38.9018 116 -38.9017 117 -38.9018 118 -38.9017 119 -38.8009 120 -38.8008 121 -38.8009 122 -38.8008 123 -38.4934 124 -38.4934 125 -38.4934 126 -38.4934 127 -38.8386 128 -38.8386 129 -39.0327 130 -39.0327 E-fermi : -0.3239 XC(G=0): -8.5111 alpha+bet : -7.6772 Fermi energy: -0.3238927353 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1407 2.00000 2 -28.1407 2.00000 3 -27.8326 2.00000 4 -27.8319 2.00000 5 -27.8266 2.00000 6 -27.8256 2.00000 7 -27.8240 2.00000 8 -27.8238 2.00000 9 -23.4461 2.00000 10 -23.4373 2.00000 11 -23.3759 2.00000 12 -23.3738 2.00000 13 -23.2296 2.00000 14 -23.2234 2.00000 15 -23.1677 2.00000 16 -23.1627 2.00000 17 -20.7393 2.00000 18 -20.7297 2.00000 19 -20.4030 2.00000 20 -20.3911 2.00000 21 -20.0196 2.00000 22 -20.0167 2.00000 23 -19.9127 2.00000 24 -19.9091 2.00000 25 -19.8944 2.00000 26 -19.8861 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2.00000 127 -7.0103 2.00000 128 -7.0073 2.00000 129 -6.8564 2.00000 130 -6.7928 2.00000 131 -6.7483 2.00000 132 -6.7213 2.00000 133 -6.6621 2.00000 134 -6.6490 2.00000 135 -6.6442 2.00000 136 -6.5600 2.00000 137 -6.5053 2.00000 138 -6.4687 2.00000 139 -6.3942 2.00000 140 -6.3620 2.00000 141 -6.3477 2.00000 142 -6.2975 2.00000 143 -6.2481 2.00000 144 -6.2422 2.00000 145 -6.0855 2.00000 146 -6.0661 2.00000 147 -5.9014 2.00000 148 -5.8419 2.00000 149 -5.6667 2.00000 150 -5.6661 2.00000 151 -5.5072 2.00000 152 -5.4799 2.00000 153 -5.4450 2.00000 154 -5.4190 2.00000 155 -5.1332 2.00000 156 -5.0597 2.00000 157 -4.9890 2.00000 158 -4.8557 2.00000 159 -4.7796 2.00000 160 -4.6774 2.00000 161 -4.6771 2.00000 162 -4.5937 2.00000 163 -4.5710 2.00000 164 -4.5016 2.00000 165 -4.3754 2.00000 166 -4.3545 2.00000 167 -4.2735 2.00000 168 -4.1684 2.00000 169 -4.0480 2.00000 170 -3.9465 2.00000 171 -3.7332 2.00000 172 -3.7162 2.00000 173 -3.6362 2.00000 174 -3.6267 2.00000 175 -3.5951 2.00000 176 -3.5650 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2.00000 227 -1.9615 2.00000 228 -1.9272 2.00000 229 -1.7741 2.00000 230 -1.7647 2.00000 231 -1.7396 2.00000 232 -1.6920 2.00000 233 -1.6835 2.00000 234 -1.6787 2.00000 235 -1.6235 2.00000 236 -1.6019 2.00000 237 -1.5933 2.00000 238 -1.5890 2.00000 239 -1.4711 2.00000 240 -1.4583 2.00000 241 -1.4552 2.00000 242 -1.4332 2.00000 243 -1.3681 2.00000 244 -1.3330 2.00000 245 -1.3320 2.00000 246 -1.2721 2.00000 247 -1.2300 2.00000 248 -1.2277 2.00000 249 -1.1785 2.00000 250 -1.1691 2.00000 251 -1.1524 2.00000 252 -1.1395 2.00000 253 -1.1382 2.00000 254 -1.1020 2.00000 255 -1.0618 2.00000 256 -1.0440 2.00000 257 -1.0333 2.00000 258 -1.0086 2.00000 259 -0.9901 2.00000 260 -0.9725 2.00000 261 -0.9644 2.00000 262 -0.9597 2.00000 263 -0.9392 2.00000 264 -0.9225 2.00000 265 -0.8775 2.00000 266 -0.8718 2.00000 267 -0.8609 2.00000 268 -0.8383 2.00000 269 -0.8244 2.00000 270 -0.8223 2.00000 271 -0.8160 2.00000 272 -0.7946 2.00000 273 -0.7791 2.00000 274 -0.7699 2.00000 275 -0.6782 2.00000 276 -0.6703 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24.85758 5.23154 6.31063 -0.001611 0.029015 -0.004142 13.28614 5.23154 3.27315 0.001611 0.029015 0.004142 11.96101 -0.00000 7.98421 0.027873 0.000000 0.056340 6.72897 -0.00000 1.52705 -0.027873 0.000000 -0.056340 1.62468 -0.00000 2.30230 0.030702 0.000000 -0.056878 17.06529 -0.00000 7.20896 -0.030702 0.000000 0.056878 0.22263 -0.00000 3.00237 0.006512 0.000000 0.041747 18.46734 -0.00000 6.50889 -0.006512 0.000000 -0.041747 10.60204 -0.00000 7.29174 -0.205175 0.000000 -0.058938 8.08794 -0.00000 2.21952 0.205175 0.000000 0.058938 9.02269 -0.00000 7.60560 0.210428 0.000000 -0.130553 9.66728 -0.00000 1.90566 -0.210428 0.000000 0.130553 4.30194 2.56709 6.85998 -0.075387 -0.074707 -0.051616 14.38803 2.56709 2.65128 0.075387 -0.074707 0.051616 24.11490 5.78780 2.68754 0.075387 0.074707 0.051616 14.02881 5.78780 6.89624 -0.075387 0.074707 -0.051616 3.09474 2.11651 5.92664 -0.020127 -0.076719 0.024715 15.59524 2.11651 3.58462 0.020127 -0.076719 -0.024715 25.32211 6.23838 3.62088 0.020127 0.076719 -0.024715 12.82161 6.23838 5.96290 -0.020127 0.076719 0.024715 20.79277 6.08004 1.48315 0.132542 0.016474 -0.002360 17.35095 6.08004 8.10063 -0.132542 0.016474 0.002360 7.62408 2.27485 8.06437 -0.132542 -0.016474 0.002360 11.06590 2.27485 1.44689 0.132542 -0.016474 -0.002360 19.48901 6.53216 2.25178 0.103242 0.048677 -0.014388 18.65470 6.53216 7.33200 -0.103242 0.048677 0.014388 8.92783 1.82273 7.29574 -0.103242 -0.048677 0.014388 9.76214 1.82273 2.21552 0.103242 -0.048677 -0.014388 20.18108 1.84227 6.23176 -0.031994 0.005110 0.025511 17.96263 1.84227 3.35203 0.031994 0.005110 -0.025511 8.23576 6.51262 3.31577 0.031994 -0.005110 -0.025511 10.45421 6.51262 6.19550 -0.031994 -0.005110 0.025511 18.75916 1.83808 6.89183 0.121258 -0.146698 0.042787 19.38456 1.83808 2.69195 -0.121258 -0.146698 -0.042787 9.65769 6.51680 2.65569 -0.121258 0.146698 -0.042787 9.03229 6.51680 6.85557 0.121258 0.146698 0.042787 3.65517 2.14685 3.14108 0.024060 -0.019217 0.026678 15.03480 2.14685 6.37018 -0.024060 -0.019217 -0.026678 24.76167 6.20804 6.40644 -0.024060 0.019217 -0.026678 13.38205 6.20804 3.17734 0.024060 0.019217 0.026678 22.17968 3.33976 2.82547 -0.065294 -0.011269 -0.027142 15.96404 3.33976 6.75831 0.065294 -0.011269 0.027142 6.23717 5.01512 6.72205 0.065294 0.011269 0.027142 12.45281 5.01512 2.78921 -0.065294 0.011269 -0.027142 12.88628 -0.00000 7.63006 0.095116 0.000000 -0.050423 5.80370 -0.00000 1.88120 -0.095116 0.000000 0.050423 12.00411 -0.00000 8.96297 0.000001 0.000000 0.067944 6.68587 -0.00000 0.54829 -0.000001 0.000000 -0.067944 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6551140091 eV energy without entropy= -688.6551140091 energy(sigma->0) = -688.65511401 d Force = 0.1784620E-01[ 0.387E-02, 0.318E-01] d Energy = 0.1726381E-01 0.582E-03 d Force = 0.5981939E+01[ 0.602E+01, 0.595E+01] d Ewald = 0.1431460E+02-0.833E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2607204E-01 (-0.1590187E+00) number of electron 560.0000069 magnetization augmentation part 35.1740946 magnetization free energy = -0.676687171845E+03 energy without entropy= -0.676687171845E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2442417E-02 (-0.3762470E-02) number of electron 560.0000069 magnetization augmentation part 35.1638472 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1130 1.1130 free energy = -0.676689614263E+03 energy without entropy= -0.676689614263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.5702351E-03 (-0.1294404E-03) number of electron 560.0000069 magnetization augmentation part 35.1638472 magnetization free energy = -0.676689044028E+03 energy without entropy= -0.676689044028E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4253 2 -35.4253 3 -35.0899 4 -35.0899 5 -35.1053 6 -35.1053 7 -35.1053 8 -35.1053 9 -39.3753 10 -39.5013 11 -39.0939 12 -39.0939 13 -38.8499 14 -38.8499 15 -38.8499 16 -38.8499 17 -95.0129 18 -95.0129 19 -95.0129 20 -95.0129 21 -94.8154 22 -94.8153 23 -94.8154 24 -94.8153 25 -93.8636 26 -93.8636 27 -93.5333 28 -93.5333 29 -93.3482 30 -93.3482 31 -93.3482 32 -93.3482 33 -74.3591 34 -74.3591 35 -74.3591 36 -74.3591 37 -74.4430 38 -74.4430 39 -74.4430 40 -74.4430 41 -74.5458 42 -74.5458 43 -74.5458 44 -74.5458 45 -74.6213 46 -74.6213 47 -74.6213 48 -74.6213 49 -74.4727 50 -74.4727 51 -74.4727 52 -74.4727 53 -74.5093 54 -74.5093 55 -74.5093 56 -74.5093 57 -74.5965 58 -74.5965 59 -74.5965 60 -74.5965 61 -74.1480 62 -74.1480 63 -74.1480 64 -74.1480 65 -76.0437 66 -76.0437 67 -75.5512 68 -75.5512 69 -75.2860 70 -75.2860 71 -75.2860 72 -75.2860 73 -74.8593 74 -74.8593 75 -74.8593 76 -74.8593 77 -75.1077 78 -75.1076 79 -75.1077 80 -75.1076 81 -75.2311 82 -75.2311 83 -75.2311 84 -75.2311 85 -75.3921 86 -75.3921 87 -39.2464 88 -39.2464 89 -39.9538 90 -39.9538 91 -38.2337 92 -38.2337 93 -39.7620 94 -39.7620 95 -38.3960 96 -38.3961 97 -38.3960 98 -38.3961 99 -38.9463 100 -38.9463 101 -38.9463 102 -38.9463 103 -38.1843 104 -38.1844 105 -38.1843 106 -38.1844 107 -38.7789 108 -38.7788 109 -38.7789 110 -38.7788 111 -38.7734 112 -38.7735 113 -38.7734 114 -38.7735 115 -38.9266 116 -38.9266 117 -38.9266 118 -38.9266 119 -38.8000 120 -38.7999 121 -38.8000 122 -38.7999 123 -38.4844 124 -38.4844 125 -38.4844 126 -38.4844 127 -38.8275 128 -38.8275 129 -39.0282 130 -39.0282 E-fermi : -0.3283 XC(G=0): -8.5099 alpha+bet : -7.6749 Fermi energy: -0.3283122027 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1448 2.00000 2 -28.1448 2.00000 3 -27.8360 2.00000 4 -27.8354 2.00000 5 -27.8296 2.00000 6 -27.8291 2.00000 7 -27.8254 2.00000 8 -27.8253 2.00000 9 -23.4522 2.00000 10 -23.4433 2.00000 11 -23.3826 2.00000 12 -23.3804 2.00000 13 -23.2261 2.00000 14 -23.2199 2.00000 15 -23.1639 2.00000 16 -23.1590 2.00000 17 -20.7381 2.00000 18 -20.7286 2.00000 19 -20.4201 2.00000 20 -20.4077 2.00000 21 -20.0143 2.00000 22 -20.0115 2.00000 23 -19.9126 2.00000 24 -19.9056 2.00000 25 -19.8889 2.00000 26 -19.8826 2.00000 27 -19.8820 2.00000 28 -19.8763 2.00000 29 -19.8752 2.00000 30 -19.8728 2.00000 31 -19.8380 2.00000 32 -19.8020 2.00000 33 -19.7993 2.00000 34 -19.7880 2.00000 35 -19.6541 2.00000 36 -19.6391 2.00000 37 -19.5503 2.00000 38 -19.5303 2.00000 39 -19.2727 2.00000 40 -19.2335 2.00000 41 -19.2121 2.00000 42 -19.2067 2.00000 43 -19.1916 2.00000 44 -19.1909 2.00000 45 -19.1714 2.00000 46 -19.1646 2.00000 47 -19.1509 2.00000 48 -19.1493 2.00000 49 -19.1173 2.00000 50 -19.1078 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2.00000 101 -8.9405 2.00000 102 -8.8170 2.00000 103 -8.5647 2.00000 104 -8.5448 2.00000 105 -8.4296 2.00000 106 -8.4078 2.00000 107 -7.9854 2.00000 108 -7.9812 2.00000 109 -7.9751 2.00000 110 -7.8967 2.00000 111 -7.8343 2.00000 112 -7.8263 2.00000 113 -7.7990 2.00000 114 -7.7374 2.00000 115 -7.7058 2.00000 116 -7.7020 2.00000 117 -7.6923 2.00000 118 -7.6891 2.00000 119 -7.6839 2.00000 120 -7.6159 2.00000 121 -7.5423 2.00000 122 -7.4994 2.00000 123 -7.4855 2.00000 124 -7.4421 2.00000 125 -7.1552 2.00000 126 -7.0644 2.00000 127 -7.0154 2.00000 128 -7.0100 2.00000 129 -6.8599 2.00000 130 -6.7973 2.00000 131 -6.7501 2.00000 132 -6.7223 2.00000 133 -6.6655 2.00000 134 -6.6536 2.00000 135 -6.6479 2.00000 136 -6.5613 2.00000 137 -6.5086 2.00000 138 -6.4689 2.00000 139 -6.3978 2.00000 140 -6.3645 2.00000 141 -6.3503 2.00000 142 -6.3010 2.00000 143 -6.2522 2.00000 144 -6.2461 2.00000 145 -6.0886 2.00000 146 -6.0701 2.00000 147 -5.9028 2.00000 148 -5.8436 2.00000 149 -5.6658 2.00000 150 -5.6648 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2.00000 201 -2.8708 2.00000 202 -2.7606 2.00000 203 -2.7415 2.00000 204 -2.7356 2.00000 205 -2.6970 2.00000 206 -2.6873 2.00000 207 -2.6690 2.00000 208 -2.6024 2.00000 209 -2.5631 2.00000 210 -2.5352 2.00000 211 -2.5064 2.00000 212 -2.4650 2.00000 213 -2.4610 2.00000 214 -2.4309 2.00000 215 -2.4223 2.00000 216 -2.4096 2.00000 217 -2.3970 2.00000 218 -2.3034 2.00000 219 -2.2477 2.00000 220 -2.2387 2.00000 221 -2.2084 2.00000 222 -2.1885 2.00000 223 -2.1678 2.00000 224 -1.9996 2.00000 225 -1.9910 2.00000 226 -1.9849 2.00000 227 -1.9628 2.00000 228 -1.9276 2.00000 229 -1.7766 2.00000 230 -1.7628 2.00000 231 -1.7394 2.00000 232 -1.6933 2.00000 233 -1.6835 2.00000 234 -1.6822 2.00000 235 -1.6276 2.00000 236 -1.6006 2.00000 237 -1.5977 2.00000 238 -1.5914 2.00000 239 -1.4723 2.00000 240 -1.4585 2.00000 241 -1.4568 2.00000 242 -1.4334 2.00000 243 -1.3681 2.00000 244 -1.3345 2.00000 245 -1.3344 2.00000 246 -1.2741 2.00000 247 -1.2305 2.00000 248 -1.2283 2.00000 249 -1.1794 2.00000 250 -1.1724 2.00000 251 -1.1548 2.00000 252 -1.1411 2.00000 253 -1.1396 2.00000 254 -1.1029 2.00000 255 -1.0651 2.00000 256 -1.0457 2.00000 257 -1.0366 2.00000 258 -1.0104 2.00000 259 -0.9932 2.00000 260 -0.9765 2.00000 261 -0.9712 2.00000 262 -0.9660 2.00000 263 -0.9434 2.00000 264 -0.9230 2.00000 265 -0.8760 2.00000 266 -0.8741 2.00000 267 -0.8666 2.00000 268 -0.8414 2.00000 269 -0.8286 2.00000 270 -0.8247 2.00000 271 -0.8173 2.00000 272 -0.8006 2.00000 273 -0.7873 2.00000 274 -0.7732 2.00000 275 -0.6822 2.00000 276 -0.6735 2.00000 277 -0.6675 2.00000 278 -0.6633 2.00000 279 -0.6345 2.00000 280 -0.5889 2.00000 281 4.2865 0.00000 282 5.1582 0.00000 283 5.5570 0.00000 284 5.9208 0.00000 285 5.9873 0.00000 286 6.2050 0.00000 287 6.3125 0.00000 288 6.3237 0.00000 289 6.3985 0.00000 290 6.4215 0.00000 291 6.8204 0.00000 292 6.8205 0.00000 293 6.8702 0.00000 294 7.0029 0.00000 295 7.0595 0.00000 296 7.0962 0.00000 297 7.2033 0.00000 298 7.2127 0.00000 299 7.3669 0.00000 300 7.3693 0.00000 301 7.4508 0.00000 302 7.4553 0.00000 303 7.5079 0.00000 304 7.5906 0.00000 305 7.6129 0.00000 306 7.6447 0.00000 307 7.7136 0.00000 308 7.7271 0.00000 309 7.7460 0.00000 310 7.7669 0.00000 311 7.8167 0.00000 312 7.8602 0.00000 313 7.8905 0.00000 314 7.9060 0.00000 315 7.9553 0.00000 316 8.0261 0.00000 317 8.0412 0.00000 318 8.0468 0.00000 319 8.0622 0.00000 320 8.0698 0.00000 321 8.1032 0.00000 322 8.1152 0.00000 323 8.1670 0.00000 324 8.1910 0.00000 325 8.2329 0.00000 326 8.2451 0.00000 327 8.2981 0.00000 328 8.3081 0.00000 329 8.3359 0.00000 330 8.4520 0.00000 331 8.4627 0.00000 332 8.4765 0.00000 333 8.5174 0.00000 334 8.5238 0.00000 335 8.6144 0.00000 336 8.6614 0.00000 337 8.6705 0.00000 338 8.6748 0.00000 339 8.6976 0.00000 340 8.6990 0.00000 341 8.7553 0.00000 342 8.7934 0.00000 343 8.8008 0.00000 344 8.8182 0.00000 345 8.9079 0.00000 346 8.9095 0.00000 347 8.9303 0.00000 348 8.9812 0.00000 349 8.9840 0.00000 350 9.0272 0.00000 351 9.0546 0.00000 352 9.0651 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1448 2.00000 2 -28.1448 2.00000 3 -27.8357 2.00000 4 -27.8357 2.00000 5 -27.8294 2.00000 6 -27.8294 2.00000 7 -27.8253 2.00000 8 -27.8253 2.00000 9 -23.4513 2.00000 10 -23.4443 2.00000 11 -23.3836 2.00000 12 -23.3794 2.00000 13 -23.2266 2.00000 14 -23.2194 2.00000 15 -23.1634 2.00000 16 -23.1595 2.00000 17 -20.7381 2.00000 18 -20.7286 2.00000 19 -20.4200 2.00000 20 -20.4077 2.00000 21 -20.0129 2.00000 22 -20.0127 2.00000 23 -19.9100 2.00000 24 -19.9085 2.00000 25 -19.8919 2.00000 26 -19.8889 2.00000 27 -19.8814 2.00000 28 -19.8770 2.00000 29 -19.8762 2.00000 30 -19.8528 2.00000 31 -19.8364 2.00000 32 -19.8242 2.00000 33 -19.7938 2.00000 34 -19.7831 2.00000 35 -19.6539 2.00000 36 -19.6380 2.00000 37 -19.5501 2.00000 38 -19.5309 2.00000 39 -19.2723 2.00000 40 -19.2368 2.00000 41 -19.2111 2.00000 42 -19.2081 2.00000 43 -19.1915 2.00000 44 -19.1874 2.00000 45 -19.1741 2.00000 46 -19.1626 2.00000 47 -19.1539 2.00000 48 -19.1448 2.00000 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-.468E-10 0.306E-10 0.725E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.19878 -0.00000 4.03287 0.017767 -0.000000 0.011630 5.48860 -0.00000 5.47585 -0.017767 -0.000000 -0.011630 3.05250 -0.00000 8.86151 -0.018514 -0.000000 -0.026946 15.63489 -0.00000 0.64721 0.018514 -0.000000 0.026946 22.57015 5.11665 8.05781 -0.026057 -0.000228 0.055271 15.56957 5.11665 1.52088 0.026057 -0.000228 -0.055271 5.84340 3.24149 1.48590 0.026057 0.000228 -0.055271 12.84398 3.24149 8.02283 -0.026057 0.000228 0.055271 9.34369 -0.00000 4.75436 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 -0.000000 4.48061 4.17907 4.73687 0.000000 -0.000000 -0.000000 14.20678 4.17907 4.77186 0.000000 -0.000000 -0.000000 19.24495 4.17239 2.39535 -0.000755 -0.099372 0.067673 18.89476 4.17239 7.18335 0.000755 -0.099372 -0.067673 9.16860 4.18575 7.14836 0.000755 0.099372 -0.067673 9.51879 4.18575 2.36036 -0.000755 0.099372 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0.038103 12.00400 -0.00000 8.96229 0.002087 -0.000000 0.069428 6.68339 -0.00000 0.54643 -0.002087 -0.000000 -0.069428 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6784308788 eV energy without entropy= -688.6784308788 energy(sigma->0) = -688.67843088 d Force = 0.2231255E-01[ 0.173E-01, 0.273E-01] d Energy = 0.2331687E-01-0.100E-02 d Force = 0.1764148E+01[ 0.174E+01, 0.179E+01] d Ewald =-0.9482802E+00 0.271E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023317 1 .order -0.023415 -0.028438 -0.018393 (g-gl).g = 0.604E-01 g.g = 0.122E+00 gl.gl = 0.230E+00 g(Force) = 0.114E+00 g(Stress)= 0.742E-02 ortho = 0.368E-02 gamma = 0.26267 trial = 0.23159 opt step = 0.65565 (harmonic = 0.65565) maximal distance =0.01055285 next E = -688.695369 (d E = -0.04026) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1769192E-01 (-0.5271479E+00) number of electron 560.0000062 magnetization augmentation part 35.1718160 magnetization free energy = -0.676707306179E+03 energy without entropy= -0.676707306179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.7460352E-02 (-0.1194913E-01) number of electron 560.0000061 magnetization augmentation part 35.1562311 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1531 1.1531 free energy = -0.676714766531E+03 energy without entropy= -0.676714766531E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.1920833E-02 (-0.4709018E-03) number of electron 560.0000061 magnetization augmentation part 35.1517617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4425 1.0937 1.7913 free energy = -0.676712845699E+03 energy without entropy= -0.676712845699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.4023971E-03 (-0.1854874E-03) number of electron 560.0000061 magnetization augmentation part 35.1517617 magnetization free energy = -0.676712443301E+03 energy without entropy= -0.676712443301E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4343 2 -35.4343 3 -35.0879 4 -35.0879 5 -35.0998 6 -35.0998 7 -35.0998 8 -35.0998 9 -39.4192 10 -39.5048 11 -39.1069 12 -39.1069 13 -38.8647 14 -38.8647 15 -38.8647 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3.65508 2.14959 3.14235 0.017497 -0.015613 0.021045 15.02756 2.14959 6.36173 -0.017497 -0.015613 -0.021045 24.75243 6.21452 6.39438 -0.017497 0.015613 -0.021045 13.37995 6.21452 3.17500 0.017497 0.015613 0.021045 22.17128 3.34071 2.81517 0.021852 -0.040050 0.020179 15.96111 3.34071 6.75421 -0.021852 -0.040050 -0.020179 6.23623 5.02339 6.72156 -0.021852 0.040050 -0.020179 12.44641 5.02339 2.78252 0.021852 0.040050 0.020179 12.88454 -0.00000 7.62517 0.048014 -0.000000 -0.013402 5.79810 -0.00000 1.87890 -0.048014 -0.000000 0.013402 12.00381 -0.00000 8.96104 0.004715 -0.000000 0.067267 6.67883 -0.00000 0.54303 -0.004715 -0.000000 -0.067267 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.6932415191 eV energy without entropy= -688.6932415191 energy(sigma->0) = -688.69324152 d Force = 0.1322356E-01[-0.520E-02, 0.316E-01] d Energy = 0.1481064E-01-0.159E-02 d Force = 0.3110873E+01[ 0.303E+01, 0.319E+01] d Ewald =-0.1848443E+01 0.496E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) :-0.2066502E-01 (-0.7305544E-01) number of electron 560.0000056 magnetization augmentation part 35.1614108 magnetization free energy = -0.676733510723E+03 energy without entropy= -0.676733510723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.4027195E-03 (-0.1561921E-02) number of electron 560.0000056 magnetization augmentation part 35.1489425 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0399 1.0399 free energy = -0.676733913442E+03 energy without entropy= -0.676733913442E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2389960E-03 (-0.6359226E-04) number of electron 560.0000056 magnetization augmentation part 35.1489425 magnetization free energy = -0.676733674446E+03 energy without entropy= -0.676733674446E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4393 2 -35.4393 3 -35.0936 4 -35.0936 5 -35.1026 6 -35.1026 7 -35.1026 8 -35.1026 9 -39.4269 10 -39.5175 11 -39.1120 12 -39.1120 13 -38.8755 14 -38.8755 15 -38.8755 16 -38.8755 17 -95.0177 18 -95.0177 19 -95.0177 20 -95.0177 21 -94.8378 22 -94.8378 23 -94.8378 24 -94.8378 25 -93.8589 26 -93.8589 27 -93.5421 28 -93.5421 29 -93.3531 30 -93.3531 31 -93.3531 32 -93.3531 33 -74.3973 34 -74.3973 35 -74.3973 36 -74.3973 37 -74.4565 38 -74.4565 39 -74.4565 40 -74.4565 41 -74.5247 42 -74.5247 43 -74.5247 44 -74.5247 45 -74.6533 46 -74.6533 47 -74.6533 48 -74.6533 49 -74.4929 50 -74.4929 51 -74.4929 52 -74.4929 53 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-.126E-09 -.137E-09 -.715E-10 -.586E-13 0.445E-12 -.142E-13 0.302E-13 0.142E-13 0.107E-13 -.154E-10 -.862E-12 0.542E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.19703 -0.00000 4.02975 0.020897 -0.000000 0.007714 5.48412 -0.00000 5.47230 -0.020897 -0.000000 -0.007714 3.04776 -0.00000 8.85925 -0.010541 -0.000000 -0.016902 15.63339 -0.00000 0.64280 0.010541 -0.000000 0.016902 22.56144 5.12153 8.05281 -0.016324 0.005450 0.047513 15.56952 5.12153 1.51138 0.016324 0.005450 -0.047513 5.84461 3.24515 1.48031 0.016324 -0.005450 -0.047513 12.83654 3.24515 8.02174 -0.016324 -0.005450 0.047513 9.34058 -0.00000 4.75102 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.47812 4.18334 4.73549 0.000000 -0.000000 0.000000 14.20303 4.18334 4.76656 0.000000 -0.000000 0.000000 19.24077 4.17318 2.38996 -0.002487 -0.017251 0.061043 18.89019 4.17318 7.17422 0.002487 -0.017251 -0.061043 9.16528 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-0.000499 0.191201 -0.179990 8.91205 1.82391 7.27817 -0.000499 -0.191201 -0.179990 9.76910 1.82391 2.22388 0.000499 -0.191201 0.179990 20.17036 1.84920 6.22421 -0.066293 0.032440 0.010888 17.96060 1.84920 3.33998 0.066293 0.032440 -0.010888 8.23570 6.51748 3.30891 0.066293 -0.032440 -0.010888 10.44546 6.51748 6.19314 -0.066293 -0.032440 0.010888 18.75905 1.83555 6.89632 0.005483 -0.231282 0.134639 19.37191 1.83555 2.66787 -0.005483 -0.231282 -0.134639 9.64701 6.53114 2.63680 -0.005483 0.231282 -0.134639 9.03415 6.53114 6.86525 0.005483 0.231282 0.134639 3.65512 2.15026 3.14286 0.014690 -0.009542 0.019415 15.02604 2.15026 6.35919 -0.014690 -0.009542 -0.019415 24.75094 6.21642 6.39026 -0.014690 0.009542 -0.019415 13.38002 6.21642 3.17393 0.014690 0.009542 0.019415 22.17031 3.34087 2.81147 0.026606 -0.044097 0.020282 15.96065 3.34087 6.75272 -0.026606 -0.044097 -0.020282 6.23575 5.02582 6.72165 -0.026606 0.044097 -0.020282 12.44541 5.02582 2.78040 0.026606 0.044097 0.020282 12.88450 -0.00000 7.62385 0.033914 -0.000000 -0.001435 5.79665 -0.00000 1.87820 -0.033914 -0.000000 0.001435 12.00376 -0.00000 8.96107 0.008375 -0.000000 0.050197 6.67739 -0.00000 0.54098 -0.008375 -0.000000 -0.050197 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7089348850 eV energy without entropy= -688.7089348850 energy(sigma->0) = -688.70893489 d Force = 0.1458132E-01[ 0.136E-01, 0.156E-01] d Energy = 0.1569337E-01-0.111E-02 d Force = 0.9801359E+00[ 0.979E+00, 0.981E+00] d Ewald =-0.2388416E+01 0.337E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015693 1 .order -0.015711 -0.016765 -0.014658 (g-gl).g = 0.189E+00 g.g = 0.175E+00 gl.gl = 0.122E+00 g(Force) = 0.168E+00 g(Stress)= 0.680E-02 ortho =-0.913E-02 gamma = 1.55086 trial = 0.10431 opt step = 0.41723 (harmonic = 0.83007) maximal distance =0.01404319 next E = -688.759948 (d E = -0.06671) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.4599483E-01 (-0.6526979E+00) number of electron 560.0000036 magnetization augmentation part 35.1697410 magnetization free energy = -0.676779908269E+03 energy without entropy= -0.676779908269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3138786E-02 (-0.1339285E-01) number of electron 560.0000036 magnetization augmentation part 35.1319414 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0287 1.0287 free energy = -0.676783047055E+03 energy without entropy= -0.676783047055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2113395E-02 (-0.6397266E-03) number of electron 560.0000036 magnetization augmentation part 35.1256136 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3453 1.1258 1.5648 free energy = -0.676780933660E+03 energy without entropy= -0.676780933660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.6160594E-03 (-0.2450033E-03) number of electron 560.0000036 magnetization augmentation part 35.1256136 magnetization free energy = -0.676780317601E+03 energy without entropy= -0.676780317601E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4356 2 -35.4356 3 -35.1048 4 -35.1048 5 -35.1034 6 -35.1034 7 -35.1034 8 -35.1034 9 -39.4344 10 -39.5675 11 -39.1249 12 -39.1249 13 -38.9124 14 -38.9124 15 -38.9124 16 -38.9124 17 -95.0211 18 -95.0211 19 -95.0211 20 -95.0211 21 -94.8535 22 -94.8535 23 -94.8535 24 -94.8535 25 -93.8544 26 -93.8544 27 -93.5392 28 -93.5392 29 -93.3501 30 -93.3501 31 -93.3501 32 -93.3501 33 -74.4145 34 -74.4145 35 -74.4145 36 -74.4145 37 -74.4942 38 -74.4942 39 -74.4942 40 -74.4942 41 -74.5377 42 -74.5377 43 -74.5377 44 -74.5377 45 -74.6467 46 -74.6467 47 -74.6467 48 -74.6467 49 -74.5309 50 -74.5309 51 -74.5309 52 -74.5309 53 -74.5483 54 -74.5483 55 -74.5483 56 -74.5483 57 -74.5906 58 -74.5906 59 -74.5906 60 -74.5906 61 -74.1534 62 -74.1534 63 -74.1534 64 -74.1534 65 -76.0566 66 -76.0566 67 -75.6030 68 -75.6030 69 -75.3003 70 -75.3003 71 -75.3003 72 -75.3003 73 -74.8491 74 -74.8491 75 -74.8491 76 -74.8491 77 -75.1632 78 -75.1632 79 -75.1632 80 -75.1632 81 -75.2229 82 -75.2229 83 -75.2229 84 -75.2229 85 -75.3246 86 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7389537520 eV energy without entropy= -688.7389537520 energy(sigma->0) = -688.73895375 d Force = 0.2846850E-01[ 0.161E-01, 0.408E-01] d Energy = 0.3001887E-01-0.155E-02 d Force = 0.2931597E+01[ 0.292E+01, 0.294E+01] d Ewald =-0.7164698E+01 0.101E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1248913E-01 (-0.2621006E+01) number of electron 559.9999998 magnetization augmentation part 35.1736211 magnetization free energy = -0.676793422792E+03 energy without entropy= -0.676793422792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1440624E-01 (-0.5398888E-01) number of electron 559.9999999 magnetization augmentation part 35.0983815 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0249 1.0249 free energy = -0.676807829035E+03 energy without entropy= -0.676807829035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.8489000E-02 (-0.2536574E-02) number of electron 559.9999999 magnetization augmentation part 35.0839412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3324 1.1171 1.5477 free energy = -0.676799340035E+03 energy without entropy= -0.676799340035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.2411574E-02 (-0.9895336E-03) number of electron 559.9999999 magnetization augmentation part 35.0973552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3215 2.0468 0.9589 0.9589 free energy = -0.676796928461E+03 energy without entropy= -0.676796928461E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.3179579E-03 (-0.1156721E-03) number of electron 559.9999999 magnetization augmentation part 35.0973552 magnetization free energy = -0.676796610503E+03 energy without entropy= -0.676796610503E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4255 2 -35.4255 3 -35.1292 4 -35.1292 5 -35.1054 6 -35.1054 7 -35.1054 8 -35.1054 9 -39.4453 10 -39.6737 11 -39.1467 12 -39.1467 13 -38.9877 14 -38.9877 15 -38.9877 16 -38.9877 17 -95.0323 18 -95.0323 19 -95.0323 20 -95.0323 21 -94.8920 22 -94.8920 23 -94.8920 24 -94.8920 25 -93.8493 26 -93.8493 27 -93.5373 28 -93.5373 29 -93.3453 30 -93.3453 31 -93.3453 32 -93.3453 33 -74.4452 34 -74.4452 35 -74.4452 36 -74.4452 37 -74.5796 38 -74.5796 39 -74.5796 40 -74.5796 41 -74.5583 42 -74.5583 43 -74.5583 44 -74.5583 45 -74.6410 46 -74.6410 47 -74.6410 48 -74.6410 49 -74.6218 50 -74.6218 51 -74.6218 52 -74.6218 53 -74.5757 54 -74.5757 55 -74.5757 56 -74.5757 57 -74.5452 58 -74.5452 59 -74.5452 60 -74.5452 61 -74.1602 62 -74.1602 63 -74.1602 64 -74.1602 65 -76.0904 66 -76.0904 67 -75.6618 68 -75.6618 69 -75.3122 70 -75.3122 71 -75.3122 72 -75.3122 73 -74.8359 74 -74.8359 75 -74.8359 76 -74.8359 77 -75.2204 78 -75.2204 79 -75.2204 80 -75.2204 81 -75.2083 82 -75.2083 83 -75.2083 84 -75.2083 85 -75.2562 86 -75.2562 87 -39.2720 88 -39.2720 89 -39.9340 90 -39.9340 91 -38.4522 92 -38.4522 93 -39.7943 94 -39.7943 95 -38.3741 96 -38.3742 97 -38.3741 98 -38.3742 99 -38.9719 100 -38.9719 101 -38.9719 102 -38.9719 103 -38.1298 104 -38.1299 105 -38.1298 106 -38.1299 107 -38.6748 108 -38.6748 109 -38.6748 110 -38.6748 111 -38.9012 112 -38.9012 113 -38.9012 114 -38.9012 115 -38.9231 116 -38.9232 117 -38.9231 118 -38.9232 119 -38.7756 120 -38.7756 121 -38.7756 122 -38.7756 123 -38.4379 124 -38.4380 125 -38.4379 126 -38.4380 127 -38.6800 128 -38.6800 129 -38.8866 130 -38.8866 E-fermi : -0.3460 XC(G=0): -8.4906 alpha+bet : -7.6385 Fermi energy: -0.3460162469 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1466 2.00000 2 -28.1466 2.00000 3 -27.8658 2.00000 4 -27.8657 2.00000 5 -27.8366 2.00000 6 -27.8364 2.00000 7 -27.8301 2.00000 8 -27.8301 2.00000 9 -23.4835 2.00000 10 -23.4749 2.00000 11 -23.4158 2.00000 12 -23.4135 2.00000 13 -23.2696 2.00000 14 -23.2630 2.00000 15 -23.2086 2.00000 16 -23.2033 2.00000 17 -20.7690 2.00000 18 -20.7596 2.00000 19 -20.4913 2.00000 20 -20.4764 2.00000 21 -20.0064 2.00000 22 -20.0037 2.00000 23 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14.80366 -0.00000 6.85064 0.031695 -0.000000 0.002392 2.10934 -0.00000 5.83408 0.020105 0.000000 0.015949 16.55845 -0.00000 3.64974 -0.020105 -0.000000 -0.015949 22.80374 6.58107 1.34961 0.010542 -0.018531 0.037904 15.31437 6.58107 8.16786 -0.010542 -0.018531 -0.037904 5.58921 1.80883 8.15103 -0.010542 0.018531 -0.037904 13.07858 1.80883 1.33279 0.010542 0.018531 0.037904 20.13072 3.83444 8.71701 -0.057464 -0.221050 0.101751 17.98739 3.83444 0.80045 0.057464 -0.221050 -0.101751 8.26223 4.55546 0.78363 0.057464 0.221050 -0.101751 10.40556 4.55546 8.70019 -0.057464 0.221050 0.101751 20.52118 4.57012 3.94641 -0.100180 0.019317 0.046997 17.59692 4.57012 5.57106 0.100180 0.019317 -0.046997 7.87176 3.81978 5.55424 0.100180 -0.019317 -0.046997 10.79602 3.81978 3.92958 -0.100180 -0.019317 0.046997 20.39359 5.31619 6.26999 -0.222335 -0.120866 -0.093103 17.72451 5.31619 3.24748 0.222335 -0.120866 0.093103 7.99935 3.07371 3.23065 0.222335 0.120866 0.093103 10.66843 3.07371 6.25317 -0.222335 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9.31806 -0.012235 0.027757 0.036330 13.11837 5.65283 0.19941 0.012235 0.027757 -0.036330 0.64833 -0.00000 2.14732 -0.127918 -0.000000 0.066891 18.01946 -0.00000 7.33650 0.127918 0.000000 -0.066891 9.63713 -0.00000 6.84002 -0.286704 0.000000 -0.039382 9.03065 -0.00000 2.64380 0.286704 0.000000 0.039382 3.62120 2.91878 6.17667 0.029234 -0.103972 0.073888 15.04659 2.91878 3.30715 -0.029234 -0.103972 -0.073888 24.77175 5.47112 3.32397 -0.029234 0.103972 -0.073888 13.34636 5.47112 6.19349 0.029234 0.103972 0.073888 19.79912 5.97799 1.52978 0.030580 0.068898 0.273715 18.31899 5.97799 7.98768 -0.030580 0.068898 -0.273715 8.59383 2.41190 7.97086 -0.030580 -0.068898 -0.273715 10.07395 2.41190 1.51296 0.030580 -0.068898 0.273715 19.31313 2.35875 6.28953 -0.236046 -0.163334 0.200438 18.80498 2.35875 3.22793 0.236046 -0.163334 -0.200438 9.07982 6.03114 3.21111 0.236046 0.163334 -0.200438 9.58797 6.03114 6.27271 -0.236046 0.163334 0.200438 3.54637 3.13333 3.23588 -0.002744 -0.024193 0.002906 15.12142 3.13333 6.24794 0.002744 -0.024193 -0.002906 24.84658 5.25657 6.26477 0.002744 0.024193 -0.002906 13.27153 5.25657 3.25270 -0.002744 0.024193 0.002906 11.95854 -0.00000 7.97927 0.092505 0.000000 0.035881 6.70924 -0.00000 1.50455 -0.092505 0.000000 -0.035881 1.62592 -0.00000 2.30073 0.083745 -0.000000 0.000276 17.04187 -0.00000 7.18309 -0.083745 0.000000 -0.000276 0.23738 -0.00000 3.03512 0.092574 0.000000 -0.052027 18.43040 -0.00000 6.44870 -0.092574 0.000000 0.052027 10.55073 -0.00000 7.26224 0.283453 0.000000 0.015575 8.11705 -0.00000 2.22158 -0.283453 -0.000000 -0.015575 9.00962 -0.00000 7.58547 0.008141 0.000000 -0.072713 9.65816 -0.00000 1.89835 -0.008141 0.000000 0.072713 4.28557 2.57359 6.85220 -0.073839 0.050958 -0.066159 14.38221 2.57359 2.63162 0.073839 0.050958 0.066159 24.10737 5.81631 2.64844 0.073839 -0.050958 0.066159 14.01074 5.81631 6.86902 -0.073839 -0.050958 -0.066159 3.08625 2.13034 5.92476 0.000298 0.080372 -0.005318 15.58154 2.13034 3.55906 -0.000298 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-0.012431 0.048666 0.005987 15.01235 2.15634 6.33632 0.012431 0.048666 -0.005987 24.73751 6.23356 6.35314 0.012431 -0.048666 -0.005987 13.38060 6.23356 3.16432 -0.012431 -0.048666 0.005987 22.16158 3.34223 2.77812 0.064851 -0.079441 0.015982 15.95653 3.34223 6.73934 -0.064851 -0.079441 -0.015982 6.23137 5.04767 6.72252 -0.064851 0.079441 -0.015982 12.43642 5.04767 2.76130 0.064851 0.079441 0.015982 12.88415 -0.00000 7.61190 -0.112428 0.000000 0.107102 5.78364 -0.00000 1.87192 0.112428 0.000000 -0.107102 12.00334 -0.00000 8.96130 0.036157 0.000000 -0.122820 6.66445 -0.00000 0.52252 -0.036157 0.000000 0.122820 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7219316194 eV energy without entropy= -688.7219316194 energy(sigma->0) = -688.72193162 d Force =-0.1188864E-01[-0.560E-01, 0.322E-01] d Energy =-0.1702213E-01 0.513E-02 d Force = 0.5816405E+01[ 0.578E+01, 0.585E+01] d Ewald =-0.1433319E+02 0.201E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1281148E-02 (-0.1202584E+01) number of electron 560.0000022 magnetization augmentation part 35.0731168 magnetization free energy = -0.676795647313E+03 energy without entropy= -0.676795647313E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.5945816E-02 (-0.2559817E-01) number of electron 560.0000022 magnetization augmentation part 35.1301549 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9969 0.9969 free energy = -0.676801593129E+03 energy without entropy= -0.676801593129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3720404E-02 (-0.1187069E-02) number of electron 560.0000022 magnetization augmentation part 35.1376351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3178 1.1785 1.4571 free energy = -0.676797872725E+03 energy without entropy= -0.676797872725E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1069654E-02 (-0.4543041E-03) number of electron 560.0000022 magnetization augmentation part 35.1283570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2994 1.9897 0.9543 0.9543 free energy = -0.676796803071E+03 energy without entropy= -0.676796803071E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1053064E-03 (-0.5028407E-04) number of electron 560.0000022 magnetization augmentation part 35.1283570 magnetization free energy = -0.676796697765E+03 energy without entropy= -0.676796697765E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4255 2 -35.4255 3 -35.1173 4 -35.1173 5 -35.1011 6 -35.1011 7 -35.1011 8 -35.1011 9 -39.4324 10 -39.6204 11 -39.1249 12 -39.1249 13 -38.9467 14 -38.9467 15 -38.9467 16 -38.9467 17 -95.0283 18 -95.0283 19 -95.0283 20 -95.0283 21 -94.8764 22 -94.8764 23 -94.8764 24 -94.8764 25 -93.8501 26 -93.8501 27 -93.5446 28 -93.5446 29 -93.3459 30 -93.3459 31 -93.3459 32 -93.3459 33 -74.4305 34 -74.4305 35 -74.4305 36 -74.4305 37 -74.5266 38 -74.5266 39 -74.5266 40 -74.5266 41 -74.5443 42 -74.5443 43 -74.5443 44 -74.5443 45 -74.6488 46 -74.6488 47 -74.6488 48 -74.6488 49 -74.5737 50 -74.5737 51 -74.5737 52 -74.5737 53 -74.5658 54 -74.5658 55 -74.5658 56 -74.5658 57 -74.5678 58 -74.5678 59 -74.5678 60 -74.5678 61 -74.1564 62 -74.1564 63 -74.1564 64 -74.1564 65 -76.0748 66 -76.0748 67 -75.6232 68 -75.6232 69 -75.3014 70 -75.3014 71 -75.3014 72 -75.3014 73 -74.8376 74 -74.8376 75 -74.8376 76 -74.8376 77 -75.1903 78 -75.1903 79 -75.1903 80 -75.1903 81 -75.2125 82 -75.2125 83 -75.2125 84 -75.2125 85 -75.2852 86 -75.2852 87 -39.2588 88 -39.2588 89 -39.9527 90 -39.9527 91 -38.3711 92 -38.3711 93 -39.8100 94 -39.8100 95 -38.3820 96 -38.3820 97 -38.3820 98 -38.3820 99 -38.9410 100 -38.9410 101 -38.9410 102 -38.9410 103 -38.1236 104 -38.1236 105 -38.1236 106 -38.1236 107 -38.7337 108 -38.7336 109 -38.7337 110 -38.7336 111 -38.8622 112 -38.8623 113 -38.8622 114 -38.8623 115 -38.9573 116 -38.9574 117 -38.9573 118 -38.9574 119 -38.7794 120 -38.7794 121 -38.7794 122 -38.7794 123 -38.4437 124 -38.4437 125 -38.4437 126 -38.4437 127 -38.7119 128 -38.7119 129 -38.9192 130 -38.9192 E-fermi : -0.3439 XC(G=0): -8.4975 alpha+bet : -7.6515 Fermi energy: -0.3439125281 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1444 2.00000 2 -28.1444 2.00000 3 -27.8523 2.00000 4 -27.8521 2.00000 5 -27.8304 2.00000 6 -27.8302 2.00000 7 -27.8240 2.00000 8 -27.8240 2.00000 9 -23.4769 2.00000 10 -23.4681 2.00000 11 -23.4088 2.00000 12 -23.4065 2.00000 13 -23.2596 2.00000 14 -23.2532 2.00000 15 -23.1980 2.00000 16 -23.1929 2.00000 17 -20.7634 2.00000 18 -20.7540 2.00000 19 -20.4659 2.00000 20 -20.4515 2.00000 21 -20.0017 2.00000 22 -19.9992 2.00000 23 -19.9765 2.00000 24 -19.9505 2.00000 25 -19.9131 2.00000 26 -19.9100 2.00000 27 -19.8910 2.00000 28 -19.8868 2.00000 29 -19.8628 2.00000 30 -19.8436 2.00000 31 -19.7974 2.00000 32 -19.7948 2.00000 33 -19.7894 2.00000 34 -19.7832 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0.009170 7.61160 2.28662 8.04875 0.123759 -0.011629 0.009170 11.06222 2.28662 1.44330 -0.123759 -0.011629 -0.009170 19.50210 6.55858 2.25778 0.069195 0.025306 0.009767 18.62181 6.55858 7.28078 -0.069195 0.025306 -0.009767 8.89676 1.82084 7.25752 -0.069195 -0.025306 -0.009767 9.77706 1.82084 2.23453 0.069195 -0.025306 0.009767 20.16069 1.85708 6.21429 0.036597 -0.008353 -0.025634 17.96322 1.85708 3.32427 -0.036597 -0.008353 0.025634 8.23817 6.52234 3.30101 -0.036597 0.008353 0.025634 10.43565 6.52234 6.19104 0.036597 0.008353 -0.025634 18.76077 1.82822 6.90165 0.079862 -0.107162 0.015943 19.36314 1.82822 2.63691 -0.079862 -0.107162 -0.015943 9.63810 6.55120 2.61365 -0.079862 0.107162 -0.015943 9.03572 6.55120 6.87840 0.079862 0.107162 0.015943 3.65529 2.15360 3.14541 0.000905 0.020261 0.012289 15.01853 2.15360 6.34664 -0.000905 0.020261 -0.012289 24.74357 6.22582 6.36990 -0.000905 -0.020261 -0.012289 13.38034 6.22582 3.16866 0.000905 -0.020261 0.012289 22.16552 3.34161 2.79318 0.049296 -0.063892 0.019001 15.95839 3.34161 6.74538 -0.049296 -0.063892 -0.019001 6.23334 5.03781 6.72213 -0.049296 0.063892 -0.019001 12.44048 5.03781 2.76992 0.049296 0.063892 0.019001 12.88431 -0.00000 7.61729 -0.047051 0.000000 0.058085 5.78951 -0.00000 1.87476 0.047051 0.000000 -0.058085 12.00353 -0.00000 8.96120 0.024123 0.000000 -0.043567 6.67029 -0.00000 0.53085 -0.024123 0.000000 0.043567 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7445891615 eV energy without entropy= -688.7445891615 energy(sigma->0) = -688.74458916 d Force = 0.1698302E-01[-0.391E-02, 0.379E-01] d Energy = 0.2265754E-01-0.567E-02 d Force =-0.3916906E+01[-0.393E+01,-0.390E+01] d Ewald = 0.9714577E+01-0.136E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1508900E-01 (-0.9003776E-01) number of electron 560.0000019 magnetization augmentation part 35.1389308 magnetization free energy = -0.676811892074E+03 energy without entropy= -0.676811892074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1159164E-02 (-0.2291322E-02) number of electron 560.0000019 magnetization augmentation part 35.1309433 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0425 1.0425 free energy = -0.676813051238E+03 energy without entropy= -0.676813051238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) : 0.3468550E-03 (-0.8737271E-04) number of electron 560.0000019 magnetization augmentation part 35.1309433 magnetization free energy = -0.676812704383E+03 energy without entropy= -0.676812704383E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4282 2 -35.4282 3 -35.1181 4 -35.1181 5 -35.1078 6 -35.1078 7 -35.1078 8 -35.1078 9 -39.4279 10 -39.6157 11 -39.1309 12 -39.1309 13 -38.9503 14 -38.9503 15 -38.9503 16 -38.9503 17 -95.0309 18 -95.0309 19 -95.0309 20 -95.0309 21 -94.8715 22 -94.8715 23 -94.8715 24 -94.8715 25 -93.8519 26 -93.8519 27 -93.5380 28 -93.5380 29 -93.3450 30 -93.3450 31 -93.3450 32 -93.3450 33 -74.4271 34 -74.4271 35 -74.4271 36 -74.4271 37 -74.5159 38 -74.5159 39 -74.5159 40 -74.5159 41 -74.5643 42 -74.5643 43 -74.5643 44 -74.5643 45 -74.6437 46 -74.6437 47 -74.6437 48 -74.6437 49 -74.5560 50 -74.5560 51 -74.5560 52 -74.5560 53 -74.5589 54 -74.5589 55 -74.5589 56 -74.5589 57 -74.5764 58 -74.5764 59 -74.5764 60 -74.5764 61 -74.1693 62 -74.1693 63 -74.1693 64 -74.1693 65 -76.0707 66 -76.0707 67 -75.6286 68 -75.6286 69 -75.3079 70 -75.3079 71 -75.3079 72 -75.3079 73 -74.8446 74 -74.8446 75 -74.8446 76 -74.8446 77 -75.1889 78 -75.1889 79 -75.1889 80 -75.1889 81 -75.2156 82 -75.2156 83 -75.2156 84 -75.2156 85 -75.2954 86 -75.2954 87 -39.2413 88 -39.2413 89 -39.9522 90 -39.9522 91 -38.3436 92 -38.3436 93 -39.7882 94 -39.7882 95 -38.3923 96 -38.3924 97 -38.3923 98 -38.3924 99 -38.9834 100 -38.9835 101 -38.9834 102 -38.9835 103 -38.1534 104 -38.1535 105 -38.1534 106 -38.1535 107 -38.7375 108 -38.7374 109 -38.7375 110 -38.7374 111 -38.8476 112 -38.8477 113 -38.8476 114 -38.8477 115 -38.9633 116 -38.9633 117 -38.9633 118 -38.9633 119 -38.7902 120 -38.7901 121 -38.7902 122 -38.7901 123 -38.4561 124 -38.4561 125 -38.4561 126 -38.4561 127 -38.7284 128 -38.7284 129 -38.9328 130 -38.9328 E-fermi : -0.3481 XC(G=0): -8.4965 alpha+bet : -7.6500 Fermi energy: -0.3480813062 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1477 2.00000 2 -28.1477 2.00000 3 -27.8536 2.00000 4 -27.8533 2.00000 5 -27.8375 2.00000 6 -27.8371 2.00000 7 -27.8310 2.00000 8 -27.8310 2.00000 9 -23.4711 2.00000 10 -23.4623 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2.00000 211 -2.5472 2.00000 212 -2.4827 2.00000 213 -2.4666 2.00000 214 -2.4590 2.00000 215 -2.4425 2.00000 216 -2.4423 2.00000 217 -2.4325 2.00000 218 -2.3281 2.00000 219 -2.2842 2.00000 220 -2.2345 2.00000 221 -2.2047 2.00000 222 -2.1995 2.00000 223 -2.1898 2.00000 224 -1.9956 2.00000 225 -1.9907 2.00000 226 -1.9879 2.00000 227 -1.9677 2.00000 228 -1.9283 2.00000 229 -1.8137 2.00000 230 -1.7469 2.00000 231 -1.7390 2.00000 232 -1.7341 2.00000 233 -1.7199 2.00000 234 -1.6815 2.00000 235 -1.6479 2.00000 236 -1.6470 2.00000 237 -1.5925 2.00000 238 -1.5917 2.00000 239 -1.4680 2.00000 240 -1.4626 2.00000 241 -1.4537 2.00000 242 -1.4364 2.00000 243 -1.3668 2.00000 244 -1.3364 2.00000 245 -1.3353 2.00000 246 -1.2730 2.00000 247 -1.2328 2.00000 248 -1.2309 2.00000 249 -1.1977 2.00000 250 -1.1840 2.00000 251 -1.1671 2.00000 252 -1.1490 2.00000 253 -1.1487 2.00000 254 -1.1143 2.00000 255 -1.0930 2.00000 256 -1.0744 2.00000 257 -1.0516 2.00000 258 -1.0256 2.00000 259 -1.0243 2.00000 260 -1.0191 2.00000 261 -1.0107 2.00000 262 -0.9906 2.00000 263 -0.9811 2.00000 264 -0.9536 2.00000 265 -0.9053 2.00000 266 -0.9006 2.00000 267 -0.8906 2.00000 268 -0.8895 2.00000 269 -0.8704 2.00000 270 -0.8603 2.00000 271 -0.8444 2.00000 272 -0.8427 2.00000 273 -0.8341 2.00000 274 -0.8060 2.00000 275 -0.7119 2.00000 276 -0.7082 2.00000 277 -0.7019 2.00000 278 -0.6963 2.00000 279 -0.6496 2.00000 280 -0.6243 2.00000 281 4.2691 0.00000 282 5.1700 0.00000 283 5.5449 0.00000 284 5.9004 0.00000 285 5.9810 0.00000 286 6.1687 0.00000 287 6.2593 0.00000 288 6.3335 0.00000 289 6.3921 0.00000 290 6.4020 0.00000 291 6.7907 0.00000 292 6.7952 0.00000 293 6.7972 0.00000 294 6.9751 0.00000 295 7.0380 0.00000 296 7.0686 0.00000 297 7.1740 0.00000 298 7.1804 0.00000 299 7.3155 0.00000 300 7.3459 0.00000 301 7.3978 0.00000 302 7.4501 0.00000 303 7.4973 0.00000 304 7.5499 0.00000 305 7.5907 0.00000 306 7.6267 0.00000 307 7.6930 0.00000 308 7.7028 0.00000 309 7.7042 0.00000 310 7.7156 0.00000 311 7.8092 0.00000 312 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0.007036 0.007910 -0.024894 17.96684 1.85753 3.32117 -0.007036 0.007910 0.024894 8.23969 6.52128 3.29959 -0.007036 -0.007910 0.024894 10.43655 6.52128 6.18965 0.007036 -0.007910 -0.024894 18.76538 1.82567 6.90110 0.058797 -0.121974 0.038975 19.36517 1.82567 2.63130 -0.058797 -0.121974 -0.038975 9.63802 6.55314 2.60972 -0.058797 0.121974 -0.038975 9.03823 6.55314 6.87952 0.058797 0.121974 0.038975 3.65591 2.15365 3.14554 0.002076 0.001034 0.009418 15.02034 2.15365 6.34370 -0.002076 0.001034 -0.009418 24.74749 6.22516 6.36528 -0.002076 -0.001034 -0.009418 13.38306 6.22516 3.16712 0.002076 -0.001034 0.009418 22.16996 3.34016 2.78941 0.020795 -0.055053 0.004585 15.96059 3.34016 6.74299 -0.020795 -0.055053 -0.004585 6.23343 5.03865 6.72141 -0.020795 0.055053 -0.004585 12.44281 5.03865 2.76783 0.020795 0.055053 0.004585 12.88609 -0.00000 7.61595 -0.022890 -0.000000 0.049561 5.79016 -0.00000 1.87329 0.022890 0.000000 -0.049561 12.00574 -0.00000 8.95975 0.025725 -0.000000 -0.027318 6.67051 -0.00000 0.52950 -0.025725 0.000000 0.027318 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7592240961 eV energy without entropy= -688.7592240961 energy(sigma->0) = -688.75922410 d Force = 0.1361658E-01[ 0.996E-02, 0.173E-01] d Energy = 0.1463493E-01-0.102E-02 d Force =-0.3166250E+01[-0.319E+01,-0.314E+01] d Ewald =-0.4102762E+01 0.937E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014635 1 .order -0.014866 -0.018418 -0.011314 (g-gl).g = 0.577E-01 g.g = 0.885E-01 gl.gl = 0.175E+00 g(Force) = 0.803E-01 g(Stress)= 0.822E-02 ortho = 0.103E-02 gamma = 0.33002 trial = 0.20730 opt step = 0.53748 (harmonic = 0.53748) maximal distance =0.00885188 next E = -688.768466 (d E = -0.02388) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7568707E-02 (-0.2249882E+00) number of electron 560.0000015 magnetization augmentation part 35.1472286 magnetization free energy = -0.676820619946E+03 energy without entropy= -0.676820619946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2637641E-02 (-0.5522166E-02) number of electron 560.0000015 magnetization augmentation part 35.1373604 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0882 1.0882 free energy = -0.676823257587E+03 energy without entropy= -0.676823257587E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) : 0.8012893E-03 (-0.2612067E-03) number of electron 560.0000015 magnetization augmentation part 35.1373604 magnetization free energy = -0.676822456297E+03 energy without entropy= -0.676822456297E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4298 2 -35.4298 3 -35.1199 4 -35.1199 5 -35.1204 6 -35.1204 7 -35.1204 8 -35.1204 9 -39.4148 10 -39.6081 11 -39.1400 12 -39.1400 13 -38.9613 14 -38.9613 15 -38.9613 16 -38.9613 17 -95.0397 18 -95.0397 19 -95.0397 20 -95.0397 21 -94.8629 22 -94.8629 23 -94.8629 24 -94.8629 25 -93.8533 26 -93.8533 27 -93.5272 28 -93.5272 29 -93.3441 30 -93.3441 31 -93.3441 32 -93.3441 33 -74.4228 34 -74.4228 35 -74.4228 36 -74.4228 37 -74.5016 38 -74.5016 39 -74.5016 40 -74.5016 41 -74.5976 42 -74.5976 43 -74.5976 44 -74.5976 45 -74.6388 46 -74.6388 47 -74.6388 48 -74.6388 49 -74.5281 50 -74.5281 51 -74.5281 52 -74.5281 53 -74.5476 54 -74.5476 55 -74.5476 56 -74.5476 57 -74.5896 58 -74.5896 59 -74.5896 60 -74.5896 61 -74.1895 62 -74.1895 63 -74.1895 64 -74.1895 65 -76.0598 66 -76.0598 67 -75.6368 68 -75.6368 69 -75.3188 70 -75.3188 71 -75.3188 72 -75.3188 73 -74.8558 74 -74.8558 75 -74.8558 76 -74.8558 77 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0.00000 312 7.8362 0.00000 313 7.8637 0.00000 314 7.8724 0.00000 315 7.9338 0.00000 316 7.9466 0.00000 317 7.9986 0.00000 318 8.0019 0.00000 319 8.0395 0.00000 320 8.0400 0.00000 321 8.0698 0.00000 322 8.0820 0.00000 323 8.1454 0.00000 324 8.1786 0.00000 325 8.1964 0.00000 326 8.2164 0.00000 327 8.2784 0.00000 328 8.3020 0.00000 329 8.3029 0.00000 330 8.4337 0.00000 331 8.4433 0.00000 332 8.4612 0.00000 333 8.5089 0.00000 334 8.5130 0.00000 335 8.5539 0.00000 336 8.6323 0.00000 337 8.6387 0.00000 338 8.6504 0.00000 339 8.6885 0.00000 340 8.6913 0.00000 341 8.7259 0.00000 342 8.7786 0.00000 343 8.7815 0.00000 344 8.7915 0.00000 345 8.8690 0.00000 346 8.8707 0.00000 347 8.8824 0.00000 348 8.9564 0.00000 349 8.9637 0.00000 350 8.9870 0.00000 351 8.9978 0.00000 352 9.0220 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1494 2.00000 2 -28.1494 2.00000 3 -27.8556 2.00000 4 -27.8556 2.00000 5 -27.8494 2.00000 6 -27.8494 2.00000 7 -27.8434 2.00000 8 -27.8434 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-0.00000 0.52733 -0.028525 -0.000000 -0.002576 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7667631173 eV energy without entropy= -688.7667631173 energy(sigma->0) = -688.76676312 d Force = 0.5888672E-02[-0.408E-02, 0.159E-01] d Energy = 0.7539021E-02-0.165E-02 d Force =-0.5139244E+01[-0.520E+01,-0.508E+01] d Ewald =-0.6627112E+01 0.149E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1335974E-01 (-0.7647962E-01) number of electron 560.0000015 magnetization augmentation part 35.1451298 magnetization free energy = -0.676836617326E+03 energy without entropy= -0.676836617326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1807505E-03 (-0.1723482E-02) number of electron 560.0000015 magnetization augmentation part 35.1383564 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1197 1.1197 free energy = -0.676836798076E+03 energy without entropy= -0.676836798076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3767898E-03 (-0.1206749E-03) number of electron 560.0000015 magnetization augmentation part 35.1383564 magnetization free energy = -0.676836421287E+03 energy without entropy= -0.676836421287E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4321 2 -35.4321 3 -35.1199 4 -35.1199 5 -35.1266 6 -35.1266 7 -35.1266 8 -35.1266 9 -39.4124 10 -39.6077 11 -39.1439 12 -39.1439 13 -38.9684 14 -38.9684 15 -38.9684 16 -38.9684 17 -95.0453 18 -95.0453 19 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0.000E+00 -.297E+01 0.281E-02 -.371E-07 0.127E-02 0.546E+01 0.673E-06 -.797E+02 -.530E+01 -.279E-12 0.880E+02 -.139E+00 0.265E-22 -.817E+01 -.360E-02 0.697E-07 -.207E-02 -.546E+01 -.673E-06 0.797E+02 0.530E+01 0.763E-12 -.880E+02 0.139E+00 -.265E-22 0.817E+01 0.360E-02 -.697E-07 0.207E-02 ----------------------------------------------------------------------------------------------- -.220E-09 -.278E-09 0.240E-09 0.283E-12 -.517E-12 -.284E-13 0.169E-13 0.266E-14 0.178E-14 0.344E-10 0.622E-10 -.603E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.20858 -0.00000 4.01669 0.013897 0.000000 -0.003503 5.47712 -0.00000 5.46418 -0.013897 0.000000 0.003503 3.03612 -0.00000 8.85662 0.002196 -0.000000 -0.008102 15.64958 -0.00000 0.62425 -0.002196 0.000000 0.008102 22.56668 5.12696 8.03406 0.010916 0.011193 0.028255 15.58829 5.12696 1.47985 -0.010916 0.011193 -0.028255 5.85366 3.24873 1.46333 -0.010916 -0.011193 -0.028255 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-0.007077 -0.040066 -0.005400 24.76232 6.22258 6.35171 -0.007077 0.040066 -0.005400 13.39265 6.22258 3.16221 0.007077 0.040066 0.005400 22.18564 3.33557 2.77795 -0.026370 -0.036465 -0.018019 15.96934 3.33557 6.73597 0.026370 -0.036465 0.018019 6.23470 5.04011 6.71944 0.026370 0.036465 0.018019 12.45100 5.04011 2.76143 -0.026370 0.036465 -0.018019 12.89293 -0.00000 7.61197 0.018174 0.000000 0.031530 5.79277 -0.00000 1.86890 -0.018174 0.000000 -0.031530 12.01339 -0.00000 8.95536 0.026139 0.000000 0.005429 6.67231 -0.00000 0.52550 -0.026139 0.000000 -0.005429 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7787687898 eV energy without entropy= -688.7787687898 energy(sigma->0) = -688.77876879 d Force = 0.9791581E-02[ 0.851E-02, 0.111E-01] d Energy = 0.1200567E-01-0.221E-02 d Force =-0.2108360E+01[-0.212E+01,-0.210E+01] d Ewald =-0.2904621E+01 0.796E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012006 1 .order -0.012662 -0.014191 -0.011133 (g-gl).g = 0.941E-01 g.g = 0.881E-01 gl.gl = 0.885E-01 g(Force) = 0.779E-01 g(Stress)= 0.103E-01 ortho =-0.483E-02 gamma = 1.06298 trial = 0.17104 opt step = 0.68418 (harmonic = 0.79391) maximal distance =0.01330046 next E = -688.799697 (d E = -0.03293) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2170157E-01 (-0.6962318E+00) number of electron 560.0000019 magnetization augmentation part 35.1589063 magnetization free energy = -0.676858499647E+03 energy without entropy= -0.676858499647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.3588356E-02 (-0.1594549E-01) number of electron 560.0000019 magnetization augmentation part 35.1393763 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0960 1.0960 free energy = -0.676862088004E+03 energy without entropy= -0.676862088004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.3375671E-02 (-0.1004309E-02) number of electron 560.0000019 magnetization augmentation part 35.1354859 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 1.1659 1.6638 free energy = -0.676858712333E+03 energy without entropy= -0.676858712333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.8572871E-03 (-0.3952250E-03) number of electron 560.0000019 magnetization augmentation part 35.1354859 magnetization free energy = -0.676857855046E+03 energy without entropy= -0.676857855046E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4437 2 -35.4437 3 -35.1241 4 -35.1241 5 -35.1280 6 -35.1280 7 -35.1280 8 -35.1280 9 -39.4220 10 -39.6387 11 -39.1464 12 -39.1464 13 -38.9849 14 -38.9849 15 -38.9849 16 -38.9849 17 -95.0570 18 -95.0570 19 -95.0570 20 -95.0570 21 -94.8485 22 -94.8485 23 -94.8485 24 -94.8485 25 -93.8519 26 -93.8519 27 -93.5235 28 -93.5235 29 -93.3426 30 -93.3426 31 -93.3426 32 -93.3426 33 -74.4208 34 -74.4208 35 -74.4208 36 -74.4208 37 -74.5141 38 -74.5141 39 -74.5141 40 -74.5141 41 -74.5749 42 -74.5749 43 -74.5749 44 -74.5749 45 -74.6688 46 -74.6688 47 -74.6688 48 -74.6688 49 -74.5363 50 -74.5363 51 -74.5363 52 -74.5363 53 -74.5555 54 -74.5554 55 -74.5555 56 -74.5554 57 -74.6164 58 -74.6164 59 -74.6164 60 -74.6164 61 -74.1556 62 -74.1556 63 -74.1556 64 -74.1556 65 -76.0614 66 -76.0614 67 -75.6552 68 -75.6552 69 -75.3315 70 -75.3315 71 -75.3315 72 -75.3315 73 -74.8908 74 -74.8908 75 -74.8908 76 -74.8908 77 -75.1838 78 -75.1838 79 -75.1838 80 -75.1838 81 -75.2215 82 -75.2215 83 -75.2215 84 -75.2215 85 -75.3331 86 -75.3331 87 -39.2115 88 -39.2115 89 -39.9237 90 -39.9237 91 -38.3104 92 -38.3104 93 -39.8066 94 -39.8066 95 -38.4636 96 -38.4636 97 -38.4636 98 -38.4636 99 -39.0159 100 -39.0160 101 -39.0159 102 -39.0160 103 -38.2153 104 -38.2153 105 -38.2153 106 -38.2153 107 -38.8100 108 -38.8101 109 -38.8100 110 -38.8101 111 -38.8279 112 -38.8279 113 -38.8279 114 -38.8279 115 -38.9495 116 -38.9496 117 -38.9495 118 -38.9496 119 -38.8092 120 -38.8092 121 -38.8092 122 -38.8092 123 -38.4659 124 -38.4659 125 -38.4659 126 -38.4659 127 -38.7734 128 -38.7734 129 -38.9633 130 -38.9633 E-fermi : -0.3579 XC(G=0): -8.4902 alpha+bet : -7.6404 Fermi energy: -0.3578819475 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies 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2.00000 101 -8.9699 2.00000 102 -8.8513 2.00000 103 -8.5880 2.00000 104 -8.5678 2.00000 105 -8.3581 2.00000 106 -8.3363 2.00000 107 -7.9808 2.00000 108 -7.9452 2.00000 109 -7.9324 2.00000 110 -7.8990 2.00000 111 -7.8313 2.00000 112 -7.8306 2.00000 113 -7.7891 2.00000 114 -7.7477 2.00000 115 -7.7018 2.00000 116 -7.7015 2.00000 117 -7.6997 2.00000 118 -7.6994 2.00000 119 -7.6968 2.00000 120 -7.6254 2.00000 121 -7.5619 2.00000 122 -7.5178 2.00000 123 -7.4878 2.00000 124 -7.4326 2.00000 125 -7.1939 2.00000 126 -7.1032 2.00000 127 -7.0568 2.00000 128 -7.0442 2.00000 129 -6.8923 2.00000 130 -6.8386 2.00000 131 -6.7681 2.00000 132 -6.7403 2.00000 133 -6.7014 2.00000 134 -6.6910 2.00000 135 -6.6808 2.00000 136 -6.5840 2.00000 137 -6.5492 2.00000 138 -6.4927 2.00000 139 -6.4269 2.00000 140 -6.4002 2.00000 141 -6.3844 2.00000 142 -6.3388 2.00000 143 -6.2923 2.00000 144 -6.2856 2.00000 145 -6.1249 2.00000 146 -6.1057 2.00000 147 -5.9364 2.00000 148 -5.8804 2.00000 149 -5.7536 2.00000 150 -5.7454 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2.00000 201 -2.9101 2.00000 202 -2.8032 2.00000 203 -2.7831 2.00000 204 -2.7742 2.00000 205 -2.7370 2.00000 206 -2.7259 2.00000 207 -2.6991 2.00000 208 -2.6374 2.00000 209 -2.6020 2.00000 210 -2.5791 2.00000 211 -2.5517 2.00000 212 -2.4912 2.00000 213 -2.4842 2.00000 214 -2.4769 2.00000 215 -2.4569 2.00000 216 -2.4480 2.00000 217 -2.4478 2.00000 218 -2.3495 2.00000 219 -2.2851 2.00000 220 -2.2410 2.00000 221 -2.2237 2.00000 222 -2.2222 2.00000 223 -2.2188 2.00000 224 -2.0166 2.00000 225 -1.9994 2.00000 226 -1.9972 2.00000 227 -1.9824 2.00000 228 -1.9416 2.00000 229 -1.8321 2.00000 230 -1.7504 2.00000 231 -1.7498 2.00000 232 -1.7408 2.00000 233 -1.7345 2.00000 234 -1.6801 2.00000 235 -1.6642 2.00000 236 -1.6477 2.00000 237 -1.6050 2.00000 238 -1.5919 2.00000 239 -1.4698 2.00000 240 -1.4561 2.00000 241 -1.4518 2.00000 242 -1.4269 2.00000 243 -1.3738 2.00000 244 -1.3462 2.00000 245 -1.3346 2.00000 246 -1.2884 2.00000 247 -1.2309 2.00000 248 -1.2250 2.00000 249 -1.1972 2.00000 250 -1.1949 2.00000 251 -1.1741 2.00000 252 -1.1551 2.00000 253 -1.1524 2.00000 254 -1.1271 2.00000 255 -1.0901 2.00000 256 -1.0662 2.00000 257 -1.0525 2.00000 258 -1.0277 2.00000 259 -1.0198 2.00000 260 -1.0195 2.00000 261 -1.0155 2.00000 262 -1.0136 2.00000 263 -0.9861 2.00000 264 -0.9536 2.00000 265 -0.9126 2.00000 266 -0.9003 2.00000 267 -0.8991 2.00000 268 -0.8818 2.00000 269 -0.8717 2.00000 270 -0.8615 2.00000 271 -0.8396 2.00000 272 -0.8349 2.00000 273 -0.8301 2.00000 274 -0.8159 2.00000 275 -0.7039 2.00000 276 -0.7032 2.00000 277 -0.6989 2.00000 278 -0.6892 2.00000 279 -0.6462 2.00000 280 -0.6167 2.00000 281 4.2646 0.00000 282 5.1622 0.00000 283 5.5329 0.00000 284 5.8979 0.00000 285 5.9815 0.00000 286 6.1630 0.00000 287 6.2645 0.00000 288 6.3259 0.00000 289 6.3847 0.00000 290 6.3890 0.00000 291 6.7759 0.00000 292 6.8118 0.00000 293 6.8238 0.00000 294 6.9642 0.00000 295 7.0314 0.00000 296 7.0564 0.00000 297 7.1741 0.00000 298 7.1824 0.00000 299 7.3403 0.00000 300 7.3417 0.00000 301 7.4091 0.00000 302 7.4223 0.00000 303 7.4879 0.00000 304 7.5621 0.00000 305 7.5864 0.00000 306 7.6168 0.00000 307 7.6858 0.00000 308 7.6971 0.00000 309 7.7023 0.00000 310 7.7262 0.00000 311 7.8001 0.00000 312 7.8354 0.00000 313 7.8618 0.00000 314 7.8663 0.00000 315 7.9191 0.00000 316 7.9851 0.00000 317 7.9859 0.00000 318 8.0096 0.00000 319 8.0348 0.00000 320 8.0380 0.00000 321 8.0695 0.00000 322 8.0733 0.00000 323 8.1442 0.00000 324 8.1525 0.00000 325 8.1910 0.00000 326 8.2144 0.00000 327 8.2589 0.00000 328 8.2657 0.00000 329 8.2971 0.00000 330 8.4104 0.00000 331 8.4534 0.00000 332 8.4552 0.00000 333 8.4675 0.00000 334 8.5056 0.00000 335 8.5730 0.00000 336 8.5954 0.00000 337 8.6396 0.00000 338 8.6548 0.00000 339 8.6552 0.00000 340 8.6689 0.00000 341 8.7251 0.00000 342 8.7479 0.00000 343 8.7543 0.00000 344 8.7697 0.00000 345 8.8726 0.00000 346 8.8832 0.00000 347 8.8909 0.00000 348 8.9528 0.00000 349 8.9542 0.00000 350 8.9789 0.00000 351 8.9951 0.00000 352 9.0230 0.00000 k-point 2 : 0.5000 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-9.1485 2.00000 100 -9.0517 2.00000 101 -8.9294 2.00000 102 -8.8587 2.00000 103 -8.5881 2.00000 104 -8.5682 2.00000 105 -8.3571 2.00000 106 -8.3351 2.00000 107 -7.9742 2.00000 108 -7.9442 2.00000 109 -7.9357 2.00000 110 -7.9048 2.00000 111 -7.8302 2.00000 112 -7.8203 2.00000 113 -7.7859 2.00000 114 -7.7560 2.00000 115 -7.7139 2.00000 116 -7.7080 2.00000 117 -7.7013 2.00000 118 -7.6808 2.00000 119 -7.6622 2.00000 120 -7.6387 2.00000 121 -7.5746 2.00000 122 -7.5353 2.00000 123 -7.4766 2.00000 124 -7.4360 2.00000 125 -7.1529 2.00000 126 -7.1414 2.00000 127 -7.0802 2.00000 128 -7.0795 2.00000 129 -6.8260 2.00000 130 -6.8106 2.00000 131 -6.7902 2.00000 132 -6.7719 2.00000 133 -6.6863 2.00000 134 -6.6833 2.00000 135 -6.6433 2.00000 136 -6.5777 2.00000 137 -6.5725 2.00000 138 -6.5352 2.00000 139 -6.4146 2.00000 140 -6.4073 2.00000 141 -6.3813 2.00000 142 -6.3388 2.00000 143 -6.2878 2.00000 144 -6.2873 2.00000 145 -6.1353 2.00000 146 -6.0949 2.00000 147 -5.9253 2.00000 148 -5.8917 2.00000 149 -5.7522 2.00000 150 -5.7382 2.00000 151 -5.5044 2.00000 152 -5.5000 2.00000 153 -5.4902 2.00000 154 -5.4224 2.00000 155 -5.1225 2.00000 156 -5.1189 2.00000 157 -4.9966 2.00000 158 -4.9452 2.00000 159 -4.8590 2.00000 160 -4.7401 2.00000 161 -4.7109 2.00000 162 -4.6661 2.00000 163 -4.6442 2.00000 164 -4.4744 2.00000 165 -4.4494 2.00000 166 -4.3987 2.00000 167 -4.2774 2.00000 168 -4.2002 2.00000 169 -4.0867 2.00000 170 -3.9666 2.00000 171 -3.7605 2.00000 172 -3.7280 2.00000 173 -3.6817 2.00000 174 -3.6801 2.00000 175 -3.6356 2.00000 176 -3.6148 2.00000 177 -3.5794 2.00000 178 -3.5596 2.00000 179 -3.5136 2.00000 180 -3.5090 2.00000 181 -3.4190 2.00000 182 -3.3987 2.00000 183 -3.3609 2.00000 184 -3.3495 2.00000 185 -3.3103 2.00000 186 -3.3056 2.00000 187 -3.2823 2.00000 188 -3.2682 2.00000 189 -3.2287 2.00000 190 -3.2210 2.00000 191 -3.1452 2.00000 192 -3.1322 2.00000 193 -3.1082 2.00000 194 -3.1059 2.00000 195 -3.0734 2.00000 196 -3.0437 2.00000 197 -3.0430 2.00000 198 -3.0080 2.00000 199 -2.9748 2.00000 200 -2.9372 2.00000 201 -2.8602 2.00000 202 -2.8559 2.00000 203 -2.7662 2.00000 204 -2.7659 2.00000 205 -2.7361 2.00000 206 -2.7206 2.00000 207 -2.6655 2.00000 208 -2.6517 2.00000 209 -2.5858 2.00000 210 -2.5638 2.00000 211 -2.5210 2.00000 212 -2.5013 2.00000 213 -2.4950 2.00000 214 -2.4809 2.00000 215 -2.4713 2.00000 216 -2.4608 2.00000 217 -2.4033 2.00000 218 -2.3973 2.00000 219 -2.2748 2.00000 220 -2.2628 2.00000 221 -2.2346 2.00000 222 -2.2259 2.00000 223 -2.1748 2.00000 224 -2.0349 2.00000 225 -2.0071 2.00000 226 -1.9938 2.00000 227 -1.9709 2.00000 228 -1.9578 2.00000 229 -1.8026 2.00000 230 -1.7966 2.00000 231 -1.7440 2.00000 232 -1.7368 2.00000 233 -1.7050 2.00000 234 -1.6796 2.00000 235 -1.6661 2.00000 236 -1.6537 2.00000 237 -1.6085 2.00000 238 -1.6053 2.00000 239 -1.4648 2.00000 240 -1.4598 2.00000 241 -1.4493 2.00000 242 -1.4296 2.00000 243 -1.3905 2.00000 244 -1.3704 2.00000 245 -1.3161 2.00000 246 -1.2701 2.00000 247 -1.2379 2.00000 248 -1.2202 2.00000 249 -1.1871 2.00000 250 -1.1745 2.00000 251 -1.1686 2.00000 252 -1.1597 2.00000 253 -1.1542 2.00000 254 -1.1412 2.00000 255 -1.0938 2.00000 256 -1.0901 2.00000 257 -1.0444 2.00000 258 -1.0338 2.00000 259 -1.0336 2.00000 260 -1.0185 2.00000 261 -1.0138 2.00000 262 -0.9927 2.00000 263 -0.9560 2.00000 264 -0.9280 2.00000 265 -0.9218 2.00000 266 -0.9086 2.00000 267 -0.8960 2.00000 268 -0.8928 2.00000 269 -0.8777 2.00000 270 -0.8724 2.00000 271 -0.8488 2.00000 272 -0.8413 2.00000 273 -0.8212 2.00000 274 -0.8178 2.00000 275 -0.7396 2.00000 276 -0.7001 2.00000 277 -0.6958 2.00000 278 -0.6596 2.00000 279 -0.6385 2.00000 280 -0.6326 2.00000 281 4.5967 0.00000 282 4.7012 0.00000 283 5.6037 0.00000 284 5.7704 0.00000 285 5.9940 0.00000 286 6.1098 0.00000 287 6.2153 0.00000 288 6.3565 0.00000 289 6.4425 0.00000 290 6.6799 0.00000 291 6.7106 0.00000 292 6.7754 0.00000 293 6.9577 0.00000 294 6.9683 0.00000 295 7.0675 0.00000 296 7.1008 0.00000 297 7.1209 0.00000 298 7.2561 0.00000 299 7.3049 0.00000 300 7.3364 0.00000 301 7.3734 0.00000 302 7.4424 0.00000 303 7.5037 0.00000 304 7.5278 0.00000 305 7.5599 0.00000 306 7.5656 0.00000 307 7.6326 0.00000 308 7.6646 0.00000 309 7.7249 0.00000 310 7.7286 0.00000 311 7.7506 0.00000 312 7.8012 0.00000 313 7.8475 0.00000 314 7.8980 0.00000 315 7.9200 0.00000 316 7.9353 0.00000 317 7.9673 0.00000 318 7.9907 0.00000 319 8.0248 0.00000 320 8.0279 0.00000 321 8.0628 0.00000 322 8.0794 0.00000 323 8.1528 0.00000 324 8.2151 0.00000 325 8.2278 0.00000 326 8.2650 0.00000 327 8.3038 0.00000 328 8.3552 0.00000 329 8.3630 0.00000 330 8.3780 0.00000 331 8.4223 0.00000 332 8.4697 0.00000 333 8.4776 0.00000 334 8.5230 0.00000 335 8.5260 0.00000 336 8.5697 0.00000 337 8.5993 0.00000 338 8.5999 0.00000 339 8.6236 0.00000 340 8.6721 0.00000 341 8.6845 0.00000 342 8.7326 0.00000 343 8.7447 0.00000 344 8.8055 0.00000 345 8.8498 0.00000 346 8.8652 0.00000 347 8.9085 0.00000 348 8.9190 0.00000 349 8.9548 0.00000 350 9.0232 0.00000 351 9.0554 0.00000 352 9.0584 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-.124E-13 0.299E-11 0.646E-11 0.126E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.22400 -0.00000 4.00871 0.012093 0.000000 -0.009140 5.47849 -0.00000 5.46046 -0.012093 0.000000 0.009140 3.03343 -0.00000 8.85495 -0.000615 0.000000 -0.003242 15.66906 -0.00000 0.61422 0.000615 0.000000 0.003242 22.58848 5.12348 8.02264 0.011168 0.006862 0.017097 15.60804 5.12348 1.46523 -0.011168 0.006862 -0.017097 5.86103 3.24574 1.45588 -0.011168 -0.006862 -0.017097 12.84147 3.24574 8.01329 0.011168 -0.006862 0.017097 9.35125 -0.00000 4.73458 0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.47774 4.18461 4.72991 0.000000 0.000000 0.000000 14.22475 4.18461 4.73926 0.000000 0.000000 0.000000 19.27819 4.17298 2.35646 0.020648 0.012200 -0.005169 18.91834 4.17298 7.13141 -0.020648 0.012200 0.005169 9.17132 4.19625 7.12206 -0.020648 -0.012200 0.005169 9.53117 4.19625 2.34711 0.020648 -0.012200 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-0.027046 12.02579 -0.00000 8.94914 0.017273 0.000000 0.012032 6.67670 -0.00000 0.52002 -0.017273 0.000000 -0.012032 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.7942044131 eV energy without entropy= -688.7942044131 energy(sigma->0) = -688.79420441 d Force = 0.1135554E-01[-0.283E-02, 0.255E-01] d Energy = 0.1543562E-01-0.408E-02 d Force =-0.6415334E+01[-0.649E+01,-0.634E+01] d Ewald =-0.8810921E+01 0.240E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.1894214E-01 (-0.1389830E+00) number of electron 560.0000017 magnetization augmentation part 35.1404338 magnetization free energy = -0.676877654473E+03 energy without entropy= -0.676877654473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1024857E-02 (-0.3281820E-02) number of electron 560.0000017 magnetization augmentation part 35.1323027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1412 1.1412 free energy = -0.676878679330E+03 energy without entropy= -0.676878679330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4480 total energy-change (2. order) : 0.7102402E-03 (-0.2043519E-03) number of electron 560.0000017 magnetization augmentation part 35.1323027 magnetization free energy = -0.676877969090E+03 energy without entropy= -0.676877969090E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4503 2 -35.4503 3 -35.1302 4 -35.1302 5 -35.1313 6 -35.1313 7 -35.1313 8 -35.1313 9 -39.4319 10 -39.6436 11 -39.1466 12 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0.978E-03 0.603E+02 0.224E-05 -.204E+02 -.673E+02 0.190E-12 0.233E+02 0.696E+01 0.169E-20 -.295E+01 -.189E-02 -.164E-07 -.978E-03 0.537E+01 0.602E-07 -.796E+02 -.522E+01 -.140E-12 0.877E+02 -.154E+00 0.000E+00 -.813E+01 -.105E-02 0.580E-07 0.236E-02 -.537E+01 -.602E-07 0.796E+02 0.522E+01 0.168E-12 -.877E+02 0.154E+00 0.000E+00 0.813E+01 0.105E-02 -.580E-07 -.236E-02 ----------------------------------------------------------------------------------------------- -.323E-09 -.731E-10 0.419E-09 0.507E-12 0.413E-12 0.711E-13 -.444E-13 -.711E-14 0.107E-13 0.497E-10 -.687E-10 -.854E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.22990 -0.00000 4.00476 0.011907 0.000000 -0.006610 5.47826 -0.00000 5.45935 -0.011907 0.000000 0.006610 3.03148 -0.00000 8.85521 -0.000471 0.000000 -0.004700 15.67668 -0.00000 0.60890 0.000471 0.000000 0.004700 22.59637 5.12166 8.01745 0.009463 0.009510 0.012550 15.61556 5.12166 1.45777 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-0.00000 2.62985 -0.004048 0.000000 -0.016057 14.84103 -0.00000 6.83426 0.004048 0.000000 0.016057 2.10964 -0.00000 5.83429 0.033194 0.000000 0.006469 16.59852 -0.00000 3.62982 -0.033194 0.000000 -0.006469 22.86464 6.55984 1.32682 -0.007524 -0.012005 0.018425 15.34729 6.55984 8.14840 0.007524 -0.012005 -0.018425 5.59541 1.80592 8.14284 0.007524 0.012005 -0.018425 13.11275 1.80592 1.32127 -0.007524 0.012005 0.018425 20.17248 3.81741 8.69672 0.002309 0.074546 -0.049673 18.03945 3.81741 0.77851 -0.002309 0.074546 0.049673 8.28756 4.54835 0.77295 -0.002309 -0.074546 0.049673 10.42060 4.54835 8.69116 0.002309 -0.074546 -0.049673 20.57175 4.56144 3.93213 0.026155 -0.041879 -0.020581 17.64018 4.56144 5.54309 -0.026155 -0.041879 0.020581 7.88829 3.80432 5.53754 -0.026155 0.041879 0.020581 10.81987 3.80432 3.92657 0.026155 0.041879 -0.020581 20.43377 5.29811 6.24282 0.106930 0.027249 -0.050086 17.77816 5.29811 3.23241 -0.106930 0.027249 0.050086 8.02628 3.06764 3.22685 -0.106930 -0.027249 0.050086 10.68188 3.06764 6.23726 0.106930 -0.027249 -0.050086 20.56881 6.94624 4.45111 0.063981 0.004600 0.026026 17.64312 6.94624 5.02411 -0.063981 0.004600 -0.026026 7.89123 1.41951 5.01856 -0.063981 -0.004600 -0.026026 10.81693 1.41951 4.44556 0.063981 -0.004600 0.026026 20.13161 1.42858 9.16388 -0.025958 -0.116994 -0.012361 18.08032 1.42858 0.31135 0.025958 -0.116994 0.012361 8.32843 6.93717 0.30579 0.025958 0.116994 0.012361 10.37973 6.93717 9.15832 -0.025958 0.116994 -0.012361 20.90202 3.04687 1.54091 -0.000966 0.065500 0.065073 17.30991 3.04687 7.93432 0.000966 0.065500 -0.065073 7.55802 5.31888 7.92876 0.000966 -0.065500 -0.065073 11.15013 5.31888 1.53535 -0.000966 -0.065500 0.065073 22.48993 5.60473 4.99722 -0.130416 0.049890 0.030526 15.72200 5.60473 4.47801 0.130416 0.049890 -0.030526 5.97012 2.76103 4.47245 0.130416 -0.049890 -0.030526 12.73804 2.76103 4.99166 -0.130416 -0.049890 0.030526 3.40477 2.72881 0.17822 -0.033917 0.009652 0.013095 15.30338 2.72881 9.28590 0.033917 0.009652 -0.013095 25.05527 5.63695 9.29145 0.033917 -0.009652 -0.013095 13.15666 5.63695 0.18377 -0.033917 -0.009652 0.013095 0.64769 -0.00000 2.15127 -0.026662 0.000000 0.005238 18.06046 -0.00000 7.31284 0.026662 0.000000 -0.005238 9.64871 -0.00000 6.82517 0.108993 0.000000 0.069391 9.05945 -0.00000 2.63895 -0.108993 0.000000 -0.069391 3.62327 2.91235 6.17616 -0.062129 -0.018941 -0.049744 15.08488 2.91235 3.28795 0.062129 -0.018941 0.049744 24.83677 5.45340 3.29351 0.062129 0.018941 0.049744 13.37516 5.45340 6.18172 -0.062129 0.018941 -0.049744 19.85397 5.96153 1.51918 0.016766 -0.020715 0.027040 18.35796 5.96153 7.95604 -0.016766 -0.020715 -0.027040 8.60608 2.40422 7.95049 -0.016766 0.020715 -0.027040 10.10208 2.40422 1.51363 0.016766 0.020715 0.027040 19.35131 2.34103 6.27553 -0.054648 -0.030098 0.061374 18.86062 2.34103 3.19969 0.054648 -0.030098 -0.061374 9.10873 6.02472 3.19414 0.054648 0.030098 -0.061374 9.59943 6.02472 6.26998 -0.054648 0.030098 0.061374 3.55242 3.12484 3.23376 0.006499 -0.015611 -0.003321 15.15574 3.12484 6.23036 -0.006499 -0.015611 0.003321 24.90763 5.24091 6.23591 -0.006499 0.015611 0.003321 13.30430 5.24091 3.23931 0.006499 0.015611 -0.003321 11.98445 -0.00000 7.96639 -0.009000 0.000000 -0.014313 6.72370 -0.00000 1.49772 0.009000 0.000000 0.014313 1.62851 -0.00000 2.29635 -0.008042 0.000000 0.007290 17.07965 -0.00000 7.16777 0.008042 0.000000 -0.007290 0.24195 -0.00000 3.04057 0.103365 0.000000 -0.004550 18.46621 -0.00000 6.42354 -0.103365 0.000000 0.004550 10.57425 -0.00000 7.24363 -0.033368 0.000000 -0.080297 8.13390 -0.00000 2.22049 0.033368 0.000000 0.080297 9.02607 -0.00000 7.57330 -0.001133 0.000000 -0.028226 9.68209 -0.00000 1.89082 0.001133 0.000000 0.028226 4.28485 2.56550 6.84574 0.040504 0.000163 0.053901 14.42330 2.56550 2.61837 -0.040504 0.000163 -0.053901 24.17519 5.80026 2.62393 -0.040504 -0.000163 -0.053901 14.03674 5.80026 6.85130 0.040504 -0.000163 0.053901 3.08612 2.12731 5.92212 -0.029681 0.039280 -0.013399 15.62204 2.12731 3.54199 0.029681 0.039280 0.013399 25.37392 6.23844 3.54754 0.029681 -0.039280 0.013399 12.83801 6.23844 5.92768 -0.029681 -0.039280 -0.013399 20.83595 6.08350 1.43284 0.006154 0.023858 -0.018911 17.37598 6.08350 8.04239 -0.006154 0.023858 0.018911 7.62410 2.28226 8.03683 -0.006154 -0.023858 0.018911 11.08406 2.28226 1.42728 0.006154 -0.023858 -0.018911 19.57030 6.55736 2.24269 0.051231 0.037793 0.054484 18.64163 6.55736 7.23253 -0.051231 0.037793 -0.054484 8.88974 1.80839 7.22698 -0.051231 -0.037793 -0.054484 9.81842 1.80839 2.23714 0.051231 -0.037793 0.054484 20.20053 1.86009 6.18126 0.000988 -0.002683 -0.029264 18.01140 1.86009 3.29396 -0.000988 -0.002683 0.029264 8.25951 6.50567 3.28841 -0.000988 0.002683 0.029264 10.44864 6.50567 6.17571 0.000988 0.002683 -0.029264 18.81416 1.79981 6.89339 0.069371 -0.078691 0.034338 19.39777 1.79981 2.58183 -0.069371 -0.078691 -0.034338 9.64588 6.56594 2.57628 -0.069371 0.078691 -0.034338 9.06228 6.56594 6.88784 0.069371 0.078691 0.034338 3.66270 2.14935 3.14562 0.017912 -0.022788 0.010943 15.04546 2.14935 6.31850 -0.017912 -0.022788 -0.010943 24.79734 6.21640 6.32405 -0.017912 0.022788 -0.010943 13.41459 6.21640 3.15117 0.017912 0.022788 0.010943 22.22108 3.32529 2.75311 -0.005281 -0.015633 -0.001345 15.99085 3.32529 6.72212 0.005281 -0.015633 0.001345 6.23896 5.04046 6.71656 0.005281 0.015633 0.001345 12.46919 5.04046 2.74755 -0.005281 0.015633 -0.001345 12.90910 -0.00000 7.60454 -0.014227 0.000000 0.031379 5.79905 -0.00000 1.85958 0.014227 0.000000 -0.031379 12.03016 -0.00000 8.94702 0.007834 0.000000 -0.038330 6.67799 -0.00000 0.51709 -0.007834 0.000000 0.038330 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8110554190 eV energy without entropy= -688.8110554190 energy(sigma->0) = -688.81105542 d Force = 0.1631231E-01[ 0.108E-01, 0.219E-01] d Energy = 0.1685101E-01-0.539E-03 d Force = 0.7872619E+00[ 0.765E+00, 0.810E+00] d Ewald =-0.5216470E+00 0.131E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016851 1 .order -0.017218 -0.022785 -0.011651 (g-gl).g = 0.719E-01 g.g = 0.858E-01 gl.gl = 0.881E-01 g(Force) = 0.844E-01 g(Stress)= 0.138E-02 ortho =-0.309E-02 gamma = 0.81571 trial = 0.27367 opt step = 0.56008 (harmonic = 0.56008) maximal distance =0.01205805 next E = -688.817519 (d E = -0.02331) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.7545862E-02 (-0.1500410E+00) number of electron 560.0000016 magnetization augmentation part 35.1336233 magnetization free energy = -0.676886225192E+03 energy without entropy= -0.676886225192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.8678418E-03 (-0.3313603E-02) number of electron 560.0000016 magnetization augmentation part 35.1251471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2144 1.2144 free energy = -0.676887093034E+03 energy without entropy= -0.676887093034E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.7813505E-03 (-0.2499984E-03) number of electron 560.0000016 magnetization augmentation part 35.1251471 magnetization free energy = -0.676886311683E+03 energy without entropy= -0.676886311683E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4547 2 -35.4547 3 -35.1390 4 -35.1390 5 -35.1356 6 -35.1356 7 -35.1356 8 -35.1356 9 -39.4413 10 -39.6496 11 -39.1445 12 -39.1445 13 -38.9853 14 -38.9853 15 -38.9853 16 -38.9853 17 -95.0508 18 -95.0508 19 -95.0508 20 -95.0508 21 -94.8672 22 -94.8671 23 -94.8672 24 -94.8671 25 -93.8567 26 -93.8567 27 -93.5236 28 -93.5236 29 -93.3567 30 -93.3567 31 -93.3567 32 -93.3567 33 -74.4002 34 -74.4002 35 -74.4002 36 -74.4002 37 -74.4873 38 -74.4873 39 -74.4873 40 -74.4873 41 -74.5649 42 -74.5649 43 -74.5649 44 -74.5649 45 -74.6639 46 -74.6639 47 -74.6639 48 -74.6639 49 -74.5416 50 -74.5416 51 -74.5416 52 -74.5416 53 -74.5486 54 -74.5486 55 -74.5486 56 -74.5486 57 -74.6463 58 -74.6463 59 -74.6463 60 -74.6463 61 -74.2095 62 -74.2095 63 -74.2095 64 -74.2095 65 -76.0757 66 -76.0757 67 -75.7146 68 -75.7146 69 -75.3271 70 -75.3271 71 -75.3271 72 -75.3271 73 -74.8978 74 -74.8978 75 -74.8978 76 -74.8978 77 -75.1713 78 -75.1713 79 -75.1713 80 -75.1713 81 -75.2108 82 -75.2108 83 -75.2108 84 -75.2108 85 -75.3021 86 -75.3021 87 -39.2559 88 -39.2559 89 -39.9278 90 -39.9278 91 -38.4962 92 -38.4962 93 -39.8726 94 -39.8726 95 -38.4218 96 -38.4218 97 -38.4218 98 -38.4218 99 -38.9590 100 -38.9590 101 -38.9590 102 -38.9590 103 -38.1908 104 -38.1908 105 -38.1908 106 -38.1908 107 -38.7685 108 -38.7685 109 -38.7685 110 -38.7685 111 -38.8533 112 -38.8533 113 -38.8533 114 -38.8533 115 -38.9132 116 -38.9132 117 -38.9132 118 -38.9132 119 -38.7779 120 -38.7779 121 -38.7779 122 -38.7779 123 -38.4441 124 -38.4441 125 -38.4441 126 -38.4441 127 -38.7494 128 -38.7494 129 -38.9207 130 -38.9207 E-fermi : -0.3865 XC(G=0): -8.4878 alpha+bet : -7.6354 Fermi energy: -0.3865171725 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1742 2.00000 2 -28.1742 2.00000 3 -27.8741 2.00000 4 -27.8736 2.00000 5 -27.8648 2.00000 6 -27.8642 2.00000 7 -27.8581 2.00000 8 -27.8581 2.00000 9 -23.4790 2.00000 10 -23.4698 2.00000 11 -23.4129 2.00000 12 -23.4103 2.00000 13 -23.2680 2.00000 14 -23.2616 2.00000 15 -23.2088 2.00000 16 -23.2037 2.00000 17 -20.7627 2.00000 18 -20.7536 2.00000 19 -20.5435 2.00000 20 -20.5284 2.00000 21 -20.0257 2.00000 22 -20.0227 2.00000 23 -19.9546 2.00000 24 -19.9291 2.00000 25 -19.9285 2.00000 26 -19.9193 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15.05002 2.14740 6.31305 -0.018187 0.021764 -0.018099 24.80701 6.21472 6.31463 -0.018187 -0.021764 -0.018099 13.42104 6.21472 3.14736 0.018187 -0.021764 0.018099 22.23117 3.32163 2.74428 0.007348 -0.008717 0.009012 15.99688 3.32163 6.71771 -0.007348 -0.008717 -0.009012 6.23990 5.04050 6.71613 -0.007348 0.008717 -0.009012 12.47418 5.04050 2.74270 0.007348 0.008717 0.009012 12.91345 -0.00000 7.60257 -0.041684 -0.000000 0.036249 5.80064 -0.00000 1.85625 0.041684 -0.000000 -0.036249 12.03474 -0.00000 8.94480 -0.002776 -0.000000 -0.094217 6.67935 -0.00000 0.51402 0.002776 -0.000000 0.094217 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8159496695 eV energy without entropy= -688.8159496695 energy(sigma->0) = -688.81594967 d Force = 0.4797893E-02[-0.166E-02, 0.113E-01] d Energy = 0.4894251E-02-0.964E-04 d Force = 0.7753653E+00[ 0.751E+00, 0.800E+00] d Ewald =-0.5922027E+00 0.137E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8671301E-02 (-0.2065133E+00) number of electron 560.0000011 magnetization augmentation part 35.1236591 magnetization free energy = -0.676895764335E+03 energy without entropy= -0.676895764335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2303780E-02 (-0.4323552E-02) number of electron 560.0000011 magnetization augmentation part 35.1289675 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1901 1.1901 free energy = -0.676898068115E+03 energy without entropy= -0.676898068115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1013407E-02 (-0.1566461E-03) number of electron 560.0000011 magnetization augmentation part 35.1310142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5918 1.0268 2.1568 free energy = -0.676897054708E+03 energy without entropy= -0.676897054708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.1945547E-03 (-0.1143933E-03) number of electron 560.0000011 magnetization augmentation part 35.1310142 magnetization free energy = -0.676896860153E+03 energy without entropy= -0.676896860153E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4482 2 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-0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8294078685 eV energy without entropy= -688.8294078685 energy(sigma->0) = -688.82940787 d Force = 0.1269625E-01[ 0.848E-02, 0.169E-01] d Energy = 0.1345820E-01-0.762E-03 d Force =-0.2138988E+01[-0.215E+01,-0.212E+01] d Ewald =-0.3697417E+00-0.177E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013458 1 .order -0.013564 -0.018185 -0.008944 (g-gl).g = 0.655E-01 g.g = 0.582E-01 gl.gl = 0.858E-01 g(Force) = 0.555E-01 g(Stress)= 0.267E-02 ortho =-0.424E-02 gamma = 0.76342 trial = 0.33095 opt step = 0.65128 (harmonic = 0.65128) maximal distance =0.01183494 next E = -688.833843 (d E = -0.01789) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1039034E-02 (-0.1956716E+00) number of electron 560.0000007 magnetization augmentation part 35.1294446 magnetization free energy = -0.676898093742E+03 energy without entropy= -0.676898093742E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2408031E-02 (-0.4199542E-02) number of electron 560.0000007 magnetization augmentation part 35.1341530 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1594 1.1594 free energy = -0.676900501773E+03 energy without entropy= -0.676900501773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3840 total energy-change (2. order) : 0.9103694E-03 (-0.1373726E-03) number of electron 560.0000007 magnetization augmentation part 35.1341530 magnetization free energy = -0.676899591404E+03 energy without entropy= -0.676899591404E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4429 2 -35.4429 3 -35.1361 4 -35.1361 5 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319 8.0369 0.00000 320 8.0370 0.00000 321 8.0445 0.00000 322 8.0503 0.00000 323 8.1547 0.00000 324 8.1557 0.00000 325 8.1947 0.00000 326 8.2040 0.00000 327 8.2663 0.00000 328 8.2776 0.00000 329 8.2889 0.00000 330 8.4345 0.00000 331 8.4617 0.00000 332 8.4646 0.00000 333 8.4831 0.00000 334 8.4858 0.00000 335 8.5799 0.00000 336 8.5985 0.00000 337 8.6400 0.00000 338 8.6443 0.00000 339 8.6549 0.00000 340 8.6716 0.00000 341 8.7067 0.00000 342 8.7490 0.00000 343 8.7774 0.00000 344 8.7859 0.00000 345 8.8500 0.00000 346 8.8647 0.00000 347 8.8665 0.00000 348 8.9311 0.00000 349 8.9571 0.00000 350 8.9743 0.00000 351 8.9981 0.00000 352 9.0229 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1626 2.00000 2 -28.1626 2.00000 3 -27.8715 2.00000 4 -27.8715 2.00000 5 -27.8667 2.00000 6 -27.8667 2.00000 7 -27.8606 2.00000 8 -27.8606 2.00000 9 -23.4997 2.00000 10 -23.4924 2.00000 11 -23.4359 2.00000 12 -23.4314 2.00000 13 -23.2520 2.00000 14 -23.2446 2.00000 15 -23.1915 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-0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8349378511 eV energy without entropy= -688.8349378511 energy(sigma->0) = -688.83493785 d Force = 0.4689186E-02[ 0.117E-02, 0.821E-02] d Energy = 0.5529983E-02-0.841E-03 d Force =-0.2098312E+01[-0.211E+01,-0.208E+01] d Ewald =-0.3879953E+00-0.171E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1094578E-01 (-0.1775559E+00) number of electron 560.0000007 magnetization augmentation part 35.1290960 magnetization free energy = -0.676911447552E+03 energy without entropy= -0.676911447552E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1547604E-02 (-0.3762822E-02) number of electron 560.0000007 magnetization augmentation part 35.1354208 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0770 1.0770 free energy = -0.676912995157E+03 energy without entropy= -0.676912995157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3776 total energy-change (2. order) : 0.7990986E-03 (-0.1529538E-03) number of electron 560.0000007 magnetization augmentation part 35.1354208 magnetization free energy = -0.676912196058E+03 energy without entropy= -0.676912196058E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4362 2 -35.4362 3 -35.1336 4 -35.1336 5 -35.1355 6 -35.1355 7 -35.1355 8 -35.1355 9 -39.4218 10 -39.6244 11 -39.1347 12 -39.1347 13 -38.9900 14 -38.9900 15 -38.9900 16 -38.9900 17 -95.0363 18 -95.0363 19 -95.0363 20 -95.0363 21 -94.8724 22 -94.8724 23 -94.8724 24 -94.8724 25 -93.8413 26 -93.8413 27 -93.5075 28 -93.5075 29 -93.3580 30 -93.3580 31 -93.3580 32 -93.3580 33 -74.4331 34 -74.4331 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0.002800 -0.001564 16.00107 3.30922 6.70517 0.003382 0.002800 0.001564 6.23724 5.03634 6.71470 0.003382 -0.002800 0.001564 12.47920 5.03634 2.72995 -0.003382 -0.002800 -0.001564 12.91395 -0.00000 7.59864 0.048416 0.000000 -0.023405 5.80249 -0.00000 1.84601 -0.048416 0.000000 0.023405 12.03744 -0.00000 8.93482 -0.019739 0.000000 0.024512 6.67900 -0.00000 0.50982 0.019739 0.000000 -0.024512 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8516121762 eV energy without entropy= -688.8516121762 energy(sigma->0) = -688.85161218 d Force = 0.1587512E-01[ 0.126E-01, 0.191E-01] d Energy = 0.1667433E-01-0.799E-03 d Force =-0.3498317E+00[-0.354E+00,-0.346E+00] d Ewald = 0.1575189E+01-0.193E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016674 1 .order -0.017676 -0.021084 -0.014268 (g-gl).g = 0.610E-01 g.g = 0.742E-01 gl.gl = 0.582E-01 g(Force) = 0.716E-01 g(Stress)= 0.262E-02 ortho = 0.840E-02 gamma = 1.04919 trial = 0.25385 opt step = 0.78527 (harmonic = 0.78527) maximal distance =0.01884066 next E = -688.867549 (d E = -0.03261) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4773168E-03 (-0.7818121E+00) number of electron 560.0000006 magnetization augmentation part 35.1226554 magnetization free energy = -0.676912517840E+03 energy without entropy= -0.676912517840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.6784843E-02 (-0.1641000E-01) number of electron 560.0000006 magnetization augmentation part 35.1372396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0853 1.0853 free energy = -0.676919302683E+03 energy without entropy= -0.676919302683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.3565896E-02 (-0.7146005E-03) number of electron 560.0000006 magnetization augmentation part 35.1428902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 1.0695 1.7785 free energy = -0.676915736787E+03 energy without entropy= -0.676915736787E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.9299156E-03 (-0.3234026E-03) number of electron 560.0000006 magnetization augmentation part 35.1428902 magnetization free energy = -0.676914806872E+03 energy without entropy= -0.676914806872E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 -14.714 0.114 0.000 -0.000 -0.002 0.000 -0.000 -0.002 0.114 -2.136 0.000 -0.001 -0.003 0.000 -0.001 -0.003 0.000 0.000 -16.769 -0.000 -0.000 -16.522 -0.000 -0.000 -0.000 -0.001 -0.000 -16.771 0.001 -0.000 -16.524 0.001 -0.002 -0.003 -0.000 0.001 -16.770 -0.000 0.001 -16.523 0.000 0.000 -16.522 -0.000 -0.000 -16.271 -0.000 -0.000 -0.000 -0.001 -0.000 -16.524 0.001 -0.000 -16.273 0.001 -0.002 -0.003 -0.000 0.001 -16.523 -0.000 0.001 -16.272 -0.000 -0.000 -0.003 0.000 0.000 -0.003 0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.001 -0.000 -0.000 -0.001 0.002 -0.000 -0.001 0.001 0.001 0.000 0.000 -0.002 -0.000 0.000 -0.002 -0.000 -0.000 -0.000 -0.000 0.000 -0.002 -0.000 0.000 -0.002 total augmentation occupancy for first ion, spin component: 1 2.001 -0.005 0.000 -0.008 -0.045 0.000 0.008 0.046 0.000 0.000 0.000 -0.001 -0.000 -0.005 0.216 0.000 0.054 0.078 0.000 -0.048 -0.052 0.000 0.000 0.002 0.001 0.001 0.000 0.000 3.205 0.000 0.000 -1.211 0.000 0.000 0.042 0.011 0.000 0.000 0.000 -0.008 0.054 0.000 3.199 0.042 0.000 -1.224 -0.028 0.000 0.000 0.026 -0.012 -0.013 -0.045 0.078 0.000 0.042 3.232 0.000 -0.028 -1.242 0.000 0.000 -0.031 -0.020 0.006 0.000 0.000 -1.211 0.000 0.000 1.229 0.000 0.000 -0.032 -0.010 0.000 0.000 0.000 0.008 -0.048 0.000 -1.224 -0.028 0.000 1.260 0.014 0.000 0.000 -0.022 0.014 0.011 0.046 -0.052 0.000 -0.028 -1.242 0.000 0.014 1.264 0.000 0.000 0.024 0.018 -0.002 0.000 0.000 0.042 0.000 0.000 -0.032 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.011 0.000 0.000 -0.010 0.000 0.000 -0.001 0.007 0.000 0.000 0.000 0.000 0.002 0.000 0.026 -0.031 0.000 -0.022 0.024 0.000 0.000 0.006 0.002 -0.001 -0.001 0.001 0.000 -0.012 -0.020 0.000 0.014 0.018 0.000 0.000 0.002 0.003 -0.001 -0.000 0.001 0.000 -0.013 0.006 0.000 0.011 -0.002 0.000 0.000 -0.001 -0.001 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2891415 Edisp (eV): -11.94794 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1120.23153 1120.23153 1120.23153 Ewald -4985.12781 -7735.41133 -7808.80405 0.00000 0.00000 310.08152 Hartree 5993.68624 4142.11275 4266.31042 0.00002 -0.00005 266.07583 E(xc) -2506.87467 -2512.40874 -2512.32870 0.00016 0.00001 0.55247 Local -9185.52443 -4801.20367 -4847.28746 0.00223 0.00007 -587.87084 n-local -684.27733 -688.76522 -693.69349 -0.00002 -0.00445 -0.65399 augment 153.08312 166.45957 165.02422 0.00009 -0.00030 1.53194 Kinetic 10107.82663 10322.49858 10325.14324 0.06500 0.00216 10.18866 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.07975 -13.20866 -14.09664 -0.00000 0.00000 0.19949 ------------------------------------------------------------------------------------- Total -0.05648 0.30480 0.49907 0.00000 0.00000 0.10508 in kB -0.05871 0.31682 0.51875 0.00000 0.00000 0.10923 external pressure = 0.26 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1541.41 direct lattice vectors reciprocal lattice vectors 19.532785901 0.000000000 -0.034596257 0.051203816 -0.059997298 0.004427707 9.766392951 8.333708567 -0.017298129 0.000000000 0.119994597 0.000000000 -0.818950919 0.000000000 9.470684722 0.000187047 0.000000000 0.105605161 length of vectors 19.532816540 12.838747173 9.506027020 0.079000704 0.119994597 0.105605326 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 13.24554 -0.00000 3.98140 0.011940 0.000000 -0.005311 5.46829 -0.00000 5.45469 -0.011940 0.000000 0.005311 3.01494 -0.00000 8.85918 0.003830 0.000000 -0.000277 15.69889 -0.00000 0.57691 -0.003830 0.000000 0.000277 22.61093 5.10481 7.98676 0.022435 0.005811 -0.016507 15.63569 5.10481 1.41474 -0.022435 0.005811 0.016507 5.86930 3.22890 1.43204 -0.022435 -0.005811 0.016507 12.84453 3.22890 8.00405 0.022435 -0.005811 -0.016507 9.35692 -0.00000 4.71804 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.47372 4.16685 4.72669 0.000000 0.000000 -0.000000 14.24011 4.16685 4.70940 0.000000 0.000000 -0.000000 19.31477 4.15843 2.31435 -0.015918 -0.058066 0.008916 18.93185 4.15843 7.08714 0.015918 -0.058066 -0.008916 9.16546 4.17528 7.10444 0.015918 0.058066 -0.008916 9.54838 4.17528 2.33165 -0.015918 0.058066 0.008916 21.01529 5.56486 4.85421 0.002229 -0.065007 0.182138 17.23133 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0.027940 20.59561 4.53681 3.89195 -0.024882 -0.026069 0.020226 17.65101 4.53681 5.50954 0.024882 -0.026069 -0.020226 7.88462 3.79690 5.52684 0.024882 0.026069 -0.020226 10.82922 3.79690 3.90925 -0.024882 0.026069 0.020226 20.45766 5.28214 6.20514 -0.004889 -0.029433 -0.109344 17.78896 5.28214 3.19635 0.004889 -0.029433 0.109344 8.02257 3.05157 3.21365 0.004889 0.029433 0.109344 10.69127 3.05157 6.22244 -0.004889 0.029433 -0.109344 20.59301 6.92503 4.40924 -0.073689 0.051964 -0.032285 17.65361 6.92503 4.99226 0.073689 0.051964 0.032285 7.88722 1.40868 5.00955 0.073689 -0.051964 0.032285 10.82662 1.40868 4.42654 -0.073689 -0.051964 -0.032285 20.13742 1.41635 9.13374 -0.044895 -0.000885 0.012588 18.10920 1.41635 0.26775 0.044895 -0.000885 -0.012588 8.34281 6.91736 0.28505 0.044895 0.000885 -0.012588 10.37103 6.91736 9.15104 -0.044895 0.000885 0.012588 20.93430 3.04394 1.49245 -0.048285 0.031117 -0.016717 17.31232 3.04394 7.90904 0.048285 0.031117 0.016717 7.54593 5.28977 7.92634 0.048285 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7.90596 0.013500 -0.084929 0.121415 8.59826 2.38735 7.92326 0.013500 0.084929 0.121415 10.11558 2.38735 1.51283 -0.013500 0.084929 -0.121415 19.35063 2.31619 6.25641 -0.004460 -0.030599 0.043636 18.89599 2.31619 3.14509 0.004460 -0.030599 -0.043636 9.12959 6.01752 3.16239 0.004460 0.030599 -0.043636 9.58424 6.01752 6.27370 -0.004460 0.030599 0.043636 3.54981 3.10996 3.23148 0.033860 0.038789 0.030056 15.16403 3.10996 6.20461 -0.033860 0.038789 -0.030056 24.93042 5.22375 6.18731 -0.033860 -0.038789 -0.030056 13.31620 5.22375 3.21418 0.033860 -0.038789 0.030056 11.98844 -0.00000 7.95113 -0.097895 0.000000 -0.062299 6.72540 -0.00000 1.48495 0.097895 0.000000 0.062299 1.62621 -0.00000 2.29383 0.013235 0.000000 -0.047133 17.08762 -0.00000 7.14225 -0.013235 0.000000 0.047133 0.26238 -0.00000 3.06084 0.083932 0.000000 -0.045838 18.45145 -0.00000 6.37525 -0.083932 0.000000 0.045838 10.57493 -0.00000 7.21458 -0.174911 0.000000 -0.071574 8.13891 -0.00000 2.22151 0.174911 0.000000 0.071574 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-0.001352 -0.045036 18.03679 1.85895 3.26296 0.001249 -0.001352 0.045036 8.27040 6.47476 3.28026 0.001249 0.001352 0.045036 10.44344 6.47476 6.15583 -0.001249 0.001352 -0.045036 18.84792 1.75617 6.88746 0.069983 -0.006037 0.023987 19.39870 1.75617 2.51403 -0.069983 -0.006037 -0.023987 9.63231 6.57754 2.53133 -0.069983 0.006037 -0.023987 9.08153 6.57754 6.90476 0.069983 0.006037 0.023987 3.66667 2.13615 3.14834 0.028238 -0.089409 -0.002022 15.04716 2.13615 6.28775 -0.028238 -0.089409 0.002022 24.81356 6.19756 6.27045 -0.028238 0.089409 0.002022 13.43306 6.19756 3.13104 0.028238 0.089409 -0.002022 22.24644 3.30096 2.70431 -0.023868 0.011112 -0.020532 16.00019 3.30096 6.69718 0.023868 0.011112 0.020532 6.23379 5.03275 6.71448 0.023868 -0.011112 0.020532 12.48004 5.03275 2.72161 -0.023868 -0.011112 -0.020532 12.91175 -0.00000 7.59647 0.104384 0.000000 -0.066800 5.80209 -0.00000 1.83962 -0.104384 0.000000 0.066800 12.03596 -0.00000 8.92938 -0.035447 0.000000 0.078836 6.67787 -0.00000 0.50671 0.035447 0.000000 -0.078836 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8627473626 eV energy without entropy= -688.8627473626 energy(sigma->0) = -688.86274736 d Force = 0.1036542E-01[-0.564E-02, 0.264E-01] d Energy = 0.1113519E-01-0.770E-03 d Force =-0.7766840E+00[-0.794E+00,-0.760E+00] d Ewald = 0.3242799E+01-0.402E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.6953531E-03 (-0.2150362E-01) number of electron 560.0000007 magnetization augmentation part 35.1424514 magnetization free energy = -0.676916432140E+03 energy without entropy= -0.676916432140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) :-0.2122341E-03 (-0.4495965E-03) number of electron 560.0000007 magnetization augmentation part 35.1424514 magnetization free energy = -0.676916644375E+03 energy without entropy= -0.676916644375E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4291 2 -35.4291 3 -35.1337 4 -35.1337 5 -35.1241 6 -35.1241 7 -35.1241 8 -35.1241 9 -39.4006 10 -39.6325 11 -39.1406 12 -39.1406 13 -38.9809 14 -38.9809 15 -38.9809 16 -38.9809 17 -95.0447 18 -95.0447 19 -95.0447 20 -95.0447 21 -94.8647 22 -94.8647 23 -94.8647 24 -94.8647 25 -93.8420 26 -93.8420 27 -93.5113 28 -93.5113 29 -93.3470 30 -93.3470 31 -93.3470 32 -93.3470 33 -74.4147 34 -74.4147 35 -74.4147 36 -74.4147 37 -74.5189 38 -74.5189 39 -74.5189 40 -74.5189 41 -74.5580 42 -74.5580 43 -74.5580 44 -74.5580 45 -74.6693 46 -74.6693 47 -74.6693 48 -74.6693 49 -74.5589 50 -74.5589 51 -74.5589 52 -74.5589 53 -74.5565 54 -74.5565 55 -74.5565 56 -74.5565 57 -74.6056 58 -74.6056 59 -74.6056 60 -74.6056 61 -74.1656 62 -74.1656 63 -74.1656 64 -74.1656 65 -76.0946 66 -76.0946 67 -75.7052 68 -75.7052 69 -75.3120 70 -75.3120 71 -75.3120 72 -75.3120 73 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6.67806 -0.00000 0.50722 0.032509 -0.000000 -0.068108 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8631765234 eV energy without entropy= -688.8631765234 energy(sigma->0) = -688.86317652 d Force = 0.3185219E-03[-0.293E-03, 0.930E-03] d Energy = 0.4291608E-03-0.111E-03 d Force = 0.1235433E+00[ 0.123E+00, 0.124E+00] d Ewald =-0.5351325E+00 0.659E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5740812E-02 (-0.2534091E+00) number of electron 560.0000004 magnetization augmentation part 35.1268205 magnetization free energy = -0.676922172952E+03 energy without entropy= -0.676922172952E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.3894311E-02 (-0.5681987E-02) number of electron 560.0000004 magnetization augmentation part 35.1293247 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0394 1.0394 free energy = -0.676926067264E+03 energy without entropy= -0.676926067264E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.7980972E-03 (-0.1621130E-03) number of electron 560.0000004 magnetization augmentation part 35.1293247 magnetization free energy = -0.676925269166E+03 energy without entropy= -0.676925269166E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4245 2 -35.4245 3 -35.1334 4 -35.1334 5 -35.1231 6 -35.1231 7 -35.1231 8 -35.1231 9 -39.3896 10 -39.6314 11 -39.1349 12 -39.1349 13 -38.9785 14 -38.9785 15 -38.9785 16 -38.9785 17 -95.0422 18 -95.0422 19 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2.10361 -0.00000 5.84205 0.028126 -0.000000 -0.012968 16.60957 -0.00000 3.59214 -0.028126 0.000000 0.012968 22.89544 6.52745 1.27764 -0.003397 -0.004420 -0.007964 15.35235 6.52745 8.11700 0.003397 -0.004420 0.007964 5.58504 1.80289 8.13678 0.003397 0.004420 0.007964 13.12814 1.80289 1.29742 -0.003397 0.004420 -0.007964 20.18162 3.80910 8.65591 -0.038182 -0.013014 0.010837 18.06618 3.80910 0.73873 0.038182 -0.013014 -0.010837 8.29887 4.52123 0.75851 0.038182 0.013014 -0.010837 10.41431 4.52123 8.67569 -0.038182 0.013014 0.010837 20.59624 4.53254 3.88768 0.000982 0.038190 0.092356 17.65155 4.53254 5.50696 -0.000982 0.038190 -0.092356 7.88425 3.79780 5.52674 -0.000982 -0.038190 -0.092356 10.82894 3.79780 3.90746 0.000982 -0.038190 0.092356 20.45898 5.27975 6.20178 -0.032236 -0.041656 -0.062875 17.78881 5.27975 3.19286 0.032236 -0.041656 0.062875 8.02150 3.05058 3.21264 0.032236 0.041656 0.062875 10.69168 3.05058 6.22156 -0.032236 0.041656 -0.062875 20.59345 6.92420 4.40493 -0.045767 -0.052978 -0.000827 17.65434 6.92420 4.98971 0.045767 -0.052978 0.000827 7.88704 1.40613 5.00949 0.045767 0.052978 0.000827 10.82615 1.40613 4.42471 -0.045767 0.052978 -0.000827 20.13645 1.41532 9.13212 -0.032310 0.034782 0.017831 18.11134 1.41532 0.26252 0.032310 0.034782 -0.017831 8.34403 6.91501 0.28230 0.032310 -0.034782 -0.017831 10.36915 6.91501 9.15190 -0.032310 -0.034782 0.017831 20.93647 3.04472 1.48609 -0.050623 0.036717 -0.001437 17.31132 3.04472 7.90855 0.050623 0.036717 0.001437 7.54401 5.28562 7.92832 0.050623 -0.036717 0.001437 11.16917 5.28562 1.50587 -0.050623 -0.036717 -0.001437 22.50578 5.58891 4.95410 0.054611 -0.032409 -0.004143 15.74202 5.58891 4.44054 -0.054611 -0.032409 0.004143 5.97471 2.74143 4.46032 -0.054611 0.032409 0.004143 12.73847 2.74143 4.97388 0.054611 0.032409 -0.004143 3.40049 2.71804 0.17305 0.073693 -0.005909 0.002553 15.31270 2.71804 9.26115 -0.073693 -0.005909 -0.002553 25.08000 5.61229 9.24137 -0.073693 0.005909 -0.002553 13.16779 5.61229 0.15327 0.073693 0.005909 0.002553 0.64310 -0.00000 2.16104 0.035707 0.000000 0.055561 18.07008 -0.00000 7.27315 -0.035707 0.000000 -0.055561 9.64326 -0.00000 6.80404 0.173128 0.000000 0.113544 9.06992 -0.00000 2.63016 -0.173128 -0.000000 -0.113544 3.60885 2.90417 6.17884 -0.058932 0.009777 -0.090828 15.10433 2.90417 3.25535 0.058932 0.009777 0.090828 24.87164 5.42616 3.23557 0.058932 -0.009777 0.090828 13.37615 5.42616 6.15907 -0.058932 -0.009777 -0.090828 19.88391 5.94430 1.49242 -0.028806 0.019238 -0.002026 18.36388 5.94430 7.90222 0.028806 0.019238 0.002026 8.59658 2.38604 7.92200 0.028806 -0.019238 0.002026 10.11661 2.38604 1.51220 -0.028806 -0.019238 -0.002026 19.34934 2.31278 6.25614 -0.036505 -0.031616 0.055451 18.89845 2.31278 3.13850 0.036505 -0.031616 -0.055451 9.13115 6.01755 3.15828 0.036505 0.031616 -0.055451 9.58203 6.01755 6.27592 -0.036505 0.031616 0.055451 3.54965 3.10872 3.23187 0.019888 -0.040846 0.007194 15.16353 3.10872 6.20233 -0.019888 -0.040846 -0.007194 24.93083 5.22162 6.18255 -0.019888 0.040846 -0.007194 13.31696 5.22162 3.21209 0.019888 0.040846 0.007194 11.98695 -0.00000 7.94948 0.003848 0.000000 -0.006227 6.72623 -0.00000 1.48472 -0.003848 -0.000000 0.006227 1.62612 -0.00000 2.29311 0.032967 0.000000 -0.051216 17.08707 -0.00000 7.14108 -0.032967 -0.000000 0.051216 0.26678 -0.00000 3.06352 0.059574 0.000000 0.003055 18.44640 -0.00000 6.37068 -0.059574 0.000000 -0.003055 10.57388 -0.00000 7.21197 -0.115069 0.000000 -0.040526 8.13930 -0.00000 2.22223 0.115069 -0.000000 0.040526 9.02374 -0.00000 7.55652 0.088190 0.000000 -0.055229 9.68944 -0.00000 1.87768 -0.088190 -0.000000 0.055229 4.27027 2.55585 6.84810 0.023256 -0.021477 0.041791 14.44291 2.55585 2.58609 -0.023256 -0.021477 -0.041791 24.21022 5.77449 2.56632 -0.023256 0.021477 -0.041791 14.03757 5.77449 6.82832 0.023256 0.021477 0.041791 3.06470 2.12488 5.92056 0.006308 0.027457 0.016404 15.64848 2.12488 3.51363 -0.006308 0.027457 -0.016404 25.41579 6.20545 3.49386 -0.006308 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-0.017084 -0.010891 -0.002817 24.81291 6.19725 6.26525 -0.017084 0.010891 -0.002817 13.43488 6.19725 3.12939 0.017084 0.010891 0.002817 22.24740 3.29838 2.69910 -0.003621 0.007171 -0.009771 16.00039 3.29838 6.69554 0.003621 0.007171 0.009771 6.23309 5.03196 6.71532 0.003621 -0.007171 0.009771 12.48009 5.03196 2.71887 -0.003621 -0.007171 -0.009771 12.91274 -0.00000 7.59570 0.029033 0.000000 -0.043654 5.80045 -0.00000 1.83850 -0.029033 0.000000 0.043654 12.03525 -0.00000 8.92943 -0.044821 0.000000 0.004528 6.67793 -0.00000 0.50477 0.044821 -0.000000 -0.004528 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8743358590 eV energy without entropy= -688.8743358590 energy(sigma->0) = -688.87433586 d Force = 0.1128976E-01[ 0.596E-02, 0.166E-01] d Energy = 0.1115934E-01 0.130E-03 d Force = 0.2249021E+01[ 0.224E+01, 0.226E+01] d Ewald = 0.3071422E+01-0.822E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011159 1 .order -0.011564 -0.015618 -0.007510 (g-gl).g = 0.643E-01 g.g = 0.464E-01 gl.gl = 0.742E-01 g(Force) = 0.456E-01 g(Stress)= 0.727E-03 ortho =-0.896E-03 gamma = 0.86546 trial = 0.34258 opt step = 0.65989 (harmonic = 0.65989) maximal distance =0.01430486 next E = -688.878219 (d E = -0.01504) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3317918E-02 (-0.2118519E+00) number of electron 560.0000002 magnetization augmentation part 35.1199619 magnetization free energy = -0.676922749346E+03 energy without entropy= -0.676922749346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2586219E-02 (-0.4455090E-02) number of electron 560.0000002 magnetization augmentation part 35.1221540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1006 1.1006 free energy = -0.676925335565E+03 energy without entropy= -0.676925335565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.7458405E-03 (-0.1483596E-03) number of electron 560.0000002 magnetization augmentation part 35.1221540 magnetization free energy = -0.676924589725E+03 energy without entropy= -0.676924589725E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4199 2 -35.4199 3 -35.1365 4 -35.1365 5 -35.1263 6 -35.1263 7 -35.1263 8 -35.1263 9 -39.3699 10 -39.6247 11 -39.1295 12 -39.1295 13 -38.9747 14 -38.9747 15 -38.9747 16 -38.9747 17 -95.0474 18 -95.0474 19 -95.0474 20 -95.0474 21 -94.8569 22 -94.8569 23 -94.8569 24 -94.8569 25 -93.8570 26 -93.8570 27 -93.5157 28 -93.5157 29 -93.3450 30 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7.26795 -0.042303 -0.000000 -0.031503 9.64293 -0.00000 6.80158 0.133954 -0.000000 0.127477 9.06925 -0.00000 2.62956 -0.133954 -0.000000 -0.127477 3.60712 2.90369 6.17966 -0.112097 -0.053025 -0.117198 15.10506 2.90369 3.25147 0.112097 -0.053025 0.117198 24.87360 5.42171 3.22821 0.112097 0.053025 0.117198 13.37566 5.42171 6.15640 -0.112097 0.053025 -0.117198 19.88653 5.94165 1.48840 -0.046001 0.096583 0.081740 18.36273 5.94165 7.89621 0.046001 0.096583 -0.081740 8.59419 2.38375 7.91947 0.046001 -0.096583 -0.081740 10.11799 2.38375 1.51167 -0.046001 -0.096583 0.081740 19.34755 2.30840 6.25495 -0.059781 -0.030739 0.062249 18.90171 2.30840 3.12966 0.059781 -0.030739 -0.062249 9.13317 6.01700 3.15292 0.059781 0.030739 -0.062249 9.57901 6.01700 6.27821 -0.059781 0.030739 0.062249 3.54921 3.10668 3.23209 0.013414 -0.107516 -0.008500 15.16297 3.10668 6.19905 -0.013414 -0.107516 0.008500 24.93151 5.21872 6.17578 -0.013414 0.107516 0.008500 13.31775 5.21872 3.20882 0.013414 0.107516 -0.008500 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6.19592 3.12687 0.006563 -0.056836 0.006208 22.24881 3.29473 2.69180 0.011168 0.004944 -0.002442 16.00045 3.29473 6.69280 -0.011168 0.004944 0.002442 6.23191 5.03067 6.71607 -0.011168 -0.004944 0.002442 12.48027 5.03067 2.71507 0.011168 -0.004944 -0.002442 12.91332 -0.00000 7.59465 -0.031971 -0.000000 -0.029055 5.79886 -0.00000 1.83648 0.031971 -0.000000 0.029055 12.03436 -0.00000 8.92864 -0.056002 -0.000000 -0.056596 6.67782 -0.00000 0.50250 0.056002 -0.000000 0.056596 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8760083058 eV energy without entropy= -688.8760083058 energy(sigma->0) = -688.87600831 d Force = 0.1044132E-02[-0.343E-02, 0.552E-02] d Energy = 0.1672447E-02-0.628E-03 d Force = 0.2062336E+01[ 0.205E+01, 0.207E+01] d Ewald = 0.2827020E+01-0.765E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.2218986E-02 (-0.1298149E+00) number of electron 559.9999999 magnetization augmentation part 35.1174919 magnetization free energy = -0.676927554551E+03 energy without entropy= -0.676927554551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1183013E-02 (-0.2521174E-02) number of electron 559.9999999 magnetization augmentation part 35.1220421 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1726 1.1726 free energy = -0.676928737564E+03 energy without entropy= -0.676928737564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3200 total energy-change (2. order) : 0.5703297E-03 (-0.8991128E-04) number of electron 559.9999999 magnetization augmentation part 35.1220421 magnetization free energy = -0.676928167234E+03 energy without entropy= -0.676928167234E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4159 2 -35.4159 3 -35.1373 4 -35.1373 5 -35.1267 6 -35.1267 7 -35.1267 8 -35.1267 9 -39.3580 10 -39.6216 11 -39.1236 12 -39.1236 13 -38.9721 14 -38.9721 15 -38.9721 16 -38.9721 17 -95.0472 18 -95.0472 19 -95.0472 20 -95.0472 21 -94.8537 22 -94.8536 23 -94.8537 24 -94.8536 25 -93.8585 26 -93.8585 27 -93.5174 28 -93.5174 29 -93.3469 30 -93.3469 31 -93.3469 32 -93.3469 33 -74.4118 34 -74.4118 35 -74.4118 36 -74.4118 37 -74.5182 38 -74.5182 39 -74.5182 40 -74.5182 41 -74.5839 42 -74.5839 43 -74.5839 44 -74.5839 45 -74.6541 46 -74.6541 47 -74.6541 48 -74.6541 49 -74.5403 50 -74.5403 51 -74.5403 52 -74.5403 53 -74.5363 54 -74.5363 55 -74.5363 56 -74.5363 57 -74.5969 58 -74.5969 59 -74.5969 60 -74.5969 61 -74.1782 62 -74.1782 63 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0.00000 303 7.4836 0.00000 304 7.5456 0.00000 305 7.5853 0.00000 306 7.6148 0.00000 307 7.6731 0.00000 308 7.7042 0.00000 309 7.7093 0.00000 310 7.7196 0.00000 311 7.8049 0.00000 312 7.8391 0.00000 313 7.8646 0.00000 314 7.8784 0.00000 315 7.9315 0.00000 316 7.9538 0.00000 317 7.9918 0.00000 318 8.0016 0.00000 319 8.0390 0.00000 320 8.0429 0.00000 321 8.0684 0.00000 322 8.0741 0.00000 323 8.1582 0.00000 324 8.1693 0.00000 325 8.1997 0.00000 326 8.2136 0.00000 327 8.2689 0.00000 328 8.2809 0.00000 329 8.2876 0.00000 330 8.4249 0.00000 331 8.4581 0.00000 332 8.4874 0.00000 333 8.4876 0.00000 334 8.5213 0.00000 335 8.5591 0.00000 336 8.6108 0.00000 337 8.6410 0.00000 338 8.6612 0.00000 339 8.6717 0.00000 340 8.6727 0.00000 341 8.7063 0.00000 342 8.7650 0.00000 343 8.7682 0.00000 344 8.7721 0.00000 345 8.8633 0.00000 346 8.8786 0.00000 347 8.8966 0.00000 348 8.9447 0.00000 349 8.9551 0.00000 350 8.9742 0.00000 351 9.0000 0.00000 352 9.0122 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. 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-0.054865 -0.000000 -0.071739 6.67857 -0.00000 0.50100 0.054865 -0.000000 0.071739 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8835749605 eV energy without entropy= -688.8835749605 energy(sigma->0) = -688.88357496 d Force = 0.6430116E-02[ 0.540E-02, 0.746E-02] d Energy = 0.7566655E-02-0.114E-02 d Force =-0.2895589E+00[-0.277E+00,-0.302E+00] d Ewald = 0.1347932E+01-0.164E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007567 1 .order -0.008518 -0.009699 -0.007338 (g-gl).g = 0.719E-01 g.g = 0.685E-01 gl.gl = 0.464E-01 g(Force) = 0.646E-01 g(Stress)= 0.388E-02 ortho =-0.405E-02 gamma = 1.55083 trial = 0.15588 opt step = 0.62352 (harmonic = 0.64038) maximal distance =0.02040425 next E = -688.895931 (d E = -0.01992) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9061957E-02 (-0.1184081E+01) number of electron 559.9999992 magnetization augmentation part 35.1058529 magnetization free energy = -0.676919675607E+03 energy without entropy= -0.676919675607E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1172286E-01 (-0.2342522E-01) number of electron 559.9999992 magnetization augmentation part 35.1211018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1590 1.1590 free energy = -0.676931398464E+03 energy without entropy= -0.676931398464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.5218819E-02 (-0.9618964E-03) number of electron 559.9999992 magnetization augmentation part 35.1280275 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 1.0105 1.9123 free energy = -0.676926179646E+03 energy without entropy= -0.676926179646E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1133495E-02 (-0.4179536E-03) number of electron 559.9999992 magnetization augmentation part 35.1252913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4129 2.2118 1.0134 1.0134 free energy = -0.676925046151E+03 energy without entropy= -0.676925046151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.2261427E-04 (-0.4987224E-04) number of electron 559.9999992 magnetization augmentation part 35.1252913 magnetization free energy = -0.676925023537E+03 energy without entropy= -0.676925023537E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4078 2 -35.4078 3 -35.1392 4 -35.1392 5 -35.1243 6 -35.1243 7 -35.1243 8 -35.1243 9 -39.3357 10 -39.6297 11 -39.1019 12 -39.1019 13 -38.9696 14 -38.9696 15 -38.9696 16 -38.9696 17 -95.0456 18 -95.0456 19 -95.0456 20 -95.0456 21 -94.8542 22 -94.8542 23 -94.8542 24 -94.8542 25 -93.8561 26 -93.8561 27 -93.5215 28 -93.5215 29 -93.3536 30 -93.3536 31 -93.3536 32 -93.3536 33 -74.4373 34 -74.4373 35 -74.4373 36 -74.4373 37 -74.5253 38 -74.5253 39 -74.5253 40 -74.5253 41 -74.5822 42 -74.5822 43 -74.5822 44 -74.5822 45 -74.6527 46 -74.6527 47 -74.6527 48 -74.6527 49 -74.5544 50 -74.5544 51 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0.00000 295 7.0341 0.00000 296 7.0724 0.00000 297 7.1805 0.00000 298 7.1844 0.00000 299 7.3306 0.00000 300 7.3365 0.00000 301 7.4213 0.00000 302 7.4581 0.00000 303 7.4863 0.00000 304 7.5473 0.00000 305 7.5873 0.00000 306 7.6177 0.00000 307 7.6661 0.00000 308 7.7050 0.00000 309 7.7141 0.00000 310 7.7239 0.00000 311 7.8173 0.00000 312 7.8356 0.00000 313 7.8752 0.00000 314 7.8923 0.00000 315 7.9375 0.00000 316 7.9535 0.00000 317 7.9929 0.00000 318 8.0049 0.00000 319 8.0459 0.00000 320 8.0523 0.00000 321 8.0705 0.00000 322 8.0765 0.00000 323 8.1659 0.00000 324 8.1719 0.00000 325 8.2050 0.00000 326 8.2209 0.00000 327 8.2761 0.00000 328 8.2828 0.00000 329 8.2914 0.00000 330 8.4276 0.00000 331 8.4606 0.00000 332 8.4875 0.00000 333 8.5011 0.00000 334 8.5295 0.00000 335 8.5559 0.00000 336 8.6160 0.00000 337 8.6445 0.00000 338 8.6608 0.00000 339 8.6745 0.00000 340 8.6774 0.00000 341 8.7143 0.00000 342 8.7636 0.00000 343 8.7745 0.00000 344 8.7779 0.00000 345 8.8622 0.00000 346 8.8856 0.00000 347 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5.02317 6.71745 -0.089771 0.021309 -0.032389 12.48414 5.02317 2.70192 0.089771 0.021309 0.032389 12.91670 -0.00000 7.58887 -0.133130 -0.000000 0.017978 5.79634 -0.00000 1.83050 0.133130 -0.000000 -0.017978 12.03219 -0.00000 8.92284 -0.050997 -0.000000 -0.117048 6.68085 -0.00000 0.49653 0.050997 -0.000000 0.117048 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.8924049044 eV energy without entropy= -688.8924049044 energy(sigma->0) = -688.89240490 d Force = 0.6617492E-02[-0.297E-02, 0.162E-01] d Energy = 0.8829944E-02-0.221E-02 d Force =-0.7536005E+00[-0.638E+00,-0.869E+00] d Ewald = 0.4173556E+01-0.493E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6035606E-02 (-0.3508434E+00) number of electron 559.9999993 magnetization augmentation part 35.1233736 magnetization free energy = -0.676931081758E+03 energy without entropy= -0.676931081758E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4278245E-02 (-0.7381504E-02) number of electron 559.9999993 magnetization augmentation part 35.1325851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0540 1.0540 free energy = -0.676935360002E+03 energy without entropy= -0.676935360002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.1291510E-02 (-0.2562727E-03) number of electron 559.9999993 magnetization augmentation part 35.1362430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5365 1.0468 2.0262 free energy = -0.676934068493E+03 energy without entropy= -0.676934068493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.3652669E-03 (-0.1433909E-03) number of electron 559.9999993 magnetization augmentation part 35.1362430 magnetization free energy = -0.676933703226E+03 energy without entropy= -0.676933703226E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4074 2 -35.4074 3 -35.1395 4 -35.1395 5 -35.1196 6 -35.1196 7 -35.1196 8 -35.1196 9 -39.3335 10 -39.6355 11 -39.1021 12 -39.1021 13 -38.9639 14 -38.9639 15 -38.9639 16 -38.9639 17 -95.0333 18 -95.0333 19 -95.0333 20 -95.0333 21 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-------------------------------------------------------------------------------------- Alpha Z 1121.53214 1121.53214 1121.53214 Ewald -5013.46863 -7711.10995 -7815.19482 0.00000 0.00000 321.05546 Hartree 5981.24121 4172.07533 4244.02002 0.00001 -0.00002 280.28775 E(xc) -2506.98629 -2512.38986 -2512.27045 0.00017 0.00001 0.57672 Local -9151.38157 -4859.87368 -4812.77243 0.00227 0.00003 -614.79139 n-local -683.66855 -688.57077 -692.60725 0.00023 -0.00417 -0.91762 augment 153.41093 166.58974 164.51409 -0.00113 -0.00016 1.65888 Kinetic 10112.52852 10325.68825 10317.20061 0.06543 0.00201 12.00301 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.13365 -13.30713 -14.07931 -0.00000 0.00000 0.26308 ------------------------------------------------------------------------------------- Total 0.07411 0.63406 0.34259 0.00000 0.00000 0.13589 in kB 0.07712 0.65982 0.35651 0.00000 0.00000 0.14141 external pressure = 0.36 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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-.288E+01 -.222E-02 0.429E-07 0.715E-04 0.574E+01 -.808E-06 -.800E+02 -.565E+01 -.752E-12 0.881E+02 -.128E+00 0.000E+00 -.812E+01 0.205E-02 -.506E-07 0.978E-03 -.574E+01 0.808E-06 0.800E+02 0.565E+01 0.742E-12 -.881E+02 0.128E+00 0.000E+00 0.812E+01 -.205E-02 0.506E-07 -.978E-03 ----------------------------------------------------------------------------------------------- -.124E-09 -.117E-09 -.177E-10 0.355E-14 -.231E-12 -.639E-12 -.168E-13 0.178E-14 -.160E-13 0.719E-12 0.110E-10 0.388E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25793 -0.00000 3.96063 0.000946 -0.000000 -0.000003 5.45497 -0.00000 5.45441 -0.000946 -0.000000 0.000003 2.99817 -0.00000 8.86801 0.003056 -0.000000 0.001990 15.71473 -0.00000 0.54703 -0.003056 -0.000000 -0.001990 22.62163 5.08664 7.95925 0.025747 0.009528 -0.033870 15.64522 5.08664 1.37739 -0.025747 0.009528 0.033870 5.86825 3.21014 1.41659 -0.025747 -0.009528 0.033870 12.84465 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6.17454 3.45395 -0.012635 0.018424 -0.018359 12.82185 6.17454 5.88269 0.012635 0.018424 0.018359 20.88331 6.04235 1.33761 -0.088268 -0.022342 0.022429 17.38353 6.04235 7.99903 0.088268 -0.022342 -0.022429 7.60656 2.25444 8.03823 0.088268 0.022342 -0.022429 11.10634 2.25444 1.37681 -0.088268 0.022342 0.022429 19.66684 6.52681 2.21483 0.051044 -0.060437 0.001816 18.60000 6.52681 7.12181 -0.051044 -0.060437 -0.001816 8.82303 1.76997 7.16101 -0.051044 0.060437 -0.001816 9.88987 1.76997 2.25403 0.051044 0.060437 0.001816 20.21095 1.85582 6.09302 -0.001823 -0.010311 -0.049151 18.05589 1.85582 3.24361 0.001823 -0.010311 0.049151 8.27892 6.44096 3.28281 0.001823 0.010311 0.049151 10.43398 6.44096 6.13223 -0.001823 0.010311 -0.049151 18.88457 1.70824 6.89421 0.037357 0.004631 0.056639 19.38227 1.70824 2.44242 -0.037357 0.004631 -0.056639 9.60530 6.58854 2.48163 -0.037357 -0.004631 -0.056639 9.10760 6.58854 6.93341 0.037357 -0.004631 0.056639 3.67344 2.11516 3.15355 -0.004648 -0.008927 -0.016941 15.03946 2.11516 6.26149 0.004648 -0.008927 0.016941 24.81643 6.18162 6.22229 0.004648 0.008927 0.016941 13.45041 6.18162 3.11434 -0.004648 0.008927 -0.016941 22.26322 3.27634 2.65827 0.058335 -0.017005 0.014430 16.00362 3.27634 6.67836 -0.058335 -0.017005 -0.014430 6.22665 5.02044 6.71756 -0.058335 0.017005 -0.014430 12.48625 5.02044 2.69748 0.058335 0.017005 0.014430 12.91614 -0.00000 7.58692 -0.042002 -0.000000 -0.001246 5.79676 -0.00000 1.82812 0.042002 -0.000000 0.001246 12.03054 -0.00000 8.91940 -0.032214 -0.000000 -0.043423 6.68236 -0.00000 0.49564 0.032214 -0.000000 0.043423 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9089427919 eV energy without entropy= -688.9089427919 energy(sigma->0) = -688.90894279 d Force = 0.1611684E-01[ 0.118E-01, 0.204E-01] d Energy = 0.1653789E-01-0.421E-03 d Force =-0.3313942E+01[-0.330E+01,-0.333E+01] d Ewald =-0.4548901E+00-0.286E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016538 1 .order -0.016114 -0.020974 -0.011254 (g-gl).g = 0.674E-01 g.g = 0.955E-01 gl.gl = 0.685E-01 g(Force) = 0.953E-01 g(Stress)= 0.166E-03 ortho =-0.404E-02 gamma = 0.98391 trial = 0.22922 opt step = 0.49463 (harmonic = 0.49463) maximal distance =0.01653996 next E = -688.915035 (d E = -0.02263) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4939068E-02 (-0.4701460E+00) number of electron 559.9999997 magnetization augmentation part 35.1334766 magnetization free energy = -0.676929129425E+03 energy without entropy= -0.676929129425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.5571500E-02 (-0.9882115E-02) number of electron 559.9999997 magnetization augmentation part 35.1445537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0584 1.0584 free energy = -0.676934700925E+03 energy without entropy= -0.676934700925E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.1696709E-02 (-0.3717505E-03) number of electron 559.9999997 magnetization augmentation part 35.1489867 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5192 1.0620 1.9764 free energy = -0.676933004216E+03 energy without entropy= -0.676933004216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.4979997E-03 (-0.1703397E-03) number of electron 559.9999997 magnetization augmentation part 35.1489867 magnetization free energy = -0.676932506217E+03 energy without entropy= -0.676932506217E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4090 2 -35.4090 3 -35.1407 4 -35.1407 5 -35.1151 6 -35.1151 7 -35.1151 8 -35.1151 9 -39.3315 10 -39.6420 11 -39.1045 12 -39.1045 13 -38.9556 14 -38.9556 15 -38.9556 16 -38.9556 17 -95.0217 18 -95.0217 19 -95.0217 20 -95.0217 21 -94.8687 22 -94.8687 23 -94.8687 24 -94.8687 25 -93.8555 26 -93.8555 27 -93.5205 28 -93.5205 29 -93.3420 30 -93.3420 31 -93.3420 32 -93.3420 33 -74.4145 34 -74.4145 35 -74.4145 36 -74.4145 37 -74.5068 38 -74.5068 39 -74.5068 40 -74.5068 41 -74.5222 42 -74.5222 43 -74.5222 44 -74.5222 45 -74.6615 46 -74.6615 47 -74.6615 48 -74.6615 49 -74.5800 50 -74.5800 51 -74.5800 52 -74.5800 53 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-.181E-09 -.977E-14 -.295E-12 -.739E-12 -.439E-14 -.204E-13 -.124E-13 -.211E-10 -.202E-10 0.108E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26071 -0.00000 3.95583 -0.000873 -0.000000 -0.001452 5.45203 -0.00000 5.45419 0.000873 -0.000000 0.001452 2.99440 -0.00000 8.86982 0.005613 -0.000000 0.000519 15.71834 -0.00000 0.54020 -0.005613 -0.000000 -0.000519 22.62444 5.08211 7.95237 0.018549 0.008135 -0.038236 15.64706 5.08211 1.36938 -0.018549 0.008135 0.038236 5.86768 3.20552 1.41351 -0.018549 -0.008135 0.038236 12.84506 3.20552 7.99651 0.018549 -0.008135 -0.038236 9.35637 -0.00000 4.70501 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.46668 4.14381 4.72708 -0.000000 -0.000000 -0.000000 14.24606 4.14381 4.68294 -0.000000 -0.000000 -0.000000 19.33908 4.12550 2.27575 0.011397 0.067511 -0.013672 18.93242 4.12550 7.04600 -0.011397 0.067511 0.013672 9.15304 4.16213 7.09014 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7.58467 0.065669 -0.000000 -0.023925 5.79725 -0.00000 1.82536 -0.065669 -0.000000 0.023925 12.02863 -0.00000 8.91541 -0.010634 -0.000000 0.042321 6.68411 -0.00000 0.49461 0.010634 -0.000000 -0.042321 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9168371711 eV energy without entropy= -688.9168371711 energy(sigma->0) = -688.91683717 d Force = 0.8338623E-02[ 0.299E-02, 0.137E-01] d Energy = 0.7894379E-02 0.444E-03 d Force =-0.3803222E+01[-0.378E+01,-0.382E+01] d Ewald =-0.4862795E+00-0.332E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.8013966E-02 (-0.1393852E+00) number of electron 560.0000003 magnetization augmentation part 35.1490353 magnetization free energy = -0.676941018183E+03 energy without entropy= -0.676941018183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2033702E-02 (-0.3425158E-02) number of electron 560.0000003 magnetization augmentation part 35.1437012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1629 1.1629 free energy = -0.676943051885E+03 energy without entropy= -0.676943051885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3616 total energy-change (2. order) : 0.3755203E-03 (-0.1252406E-03) number of electron 560.0000003 magnetization augmentation part 35.1437012 magnetization free energy = -0.676942676364E+03 energy without entropy= -0.676942676364E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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-75.3273 86 -75.3273 87 -39.2523 88 -39.2523 89 -39.9575 90 -39.9575 91 -38.4573 92 -38.4573 93 -39.8118 94 -39.8118 95 -38.3908 96 -38.3908 97 -38.3908 98 -38.3908 99 -38.9430 100 -38.9430 101 -38.9430 102 -38.9430 103 -38.2018 104 -38.2019 105 -38.2018 106 -38.2019 107 -38.7713 108 -38.7713 109 -38.7713 110 -38.7713 111 -38.8917 112 -38.8917 113 -38.8917 114 -38.8917 115 -38.9282 116 -38.9281 117 -38.9282 118 -38.9281 119 -38.7170 120 -38.7171 121 -38.7170 122 -38.7171 123 -38.3973 124 -38.3974 125 -38.3973 126 -38.3974 127 -38.8254 128 -38.8254 129 -38.9701 130 -38.9701 E-fermi : -0.3496 XC(G=0): -8.4972 alpha+bet : -7.6539 Fermi energy: -0.3496090630 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1315 2.00000 2 -28.1315 2.00000 3 -27.8789 2.00000 4 -27.8788 2.00000 5 -27.8491 2.00000 6 -27.8489 2.00000 7 -27.8419 2.00000 8 -27.8419 2.00000 9 -23.4658 2.00000 10 -23.4557 2.00000 11 -23.4012 2.00000 12 -23.3978 2.00000 13 -23.2736 2.00000 14 -23.2664 2.00000 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0.015274 21.49000 2.74653 0.05132 -0.007471 0.022772 -0.015274 11.70898 5.53834 0.09759 -0.007471 -0.022772 -0.015274 7.00484 5.53834 9.31136 0.007471 -0.022772 0.015274 3.85274 -0.00000 2.61042 0.023113 0.000000 -0.031621 14.86108 -0.00000 6.79853 -0.023113 0.000000 0.031621 2.10344 -0.00000 5.85073 0.004479 0.000000 -0.037674 16.61038 -0.00000 3.55821 -0.004479 0.000000 0.037674 22.92210 6.48512 1.22609 0.031252 -0.004146 -0.029534 15.35376 6.48512 8.09031 -0.031252 -0.004146 0.029534 5.57274 1.79974 8.13658 -0.031252 0.004146 0.029534 13.14108 1.79974 1.27236 0.031252 0.004146 -0.029534 20.17990 3.79914 8.61761 0.034256 -0.041206 0.044621 18.09595 3.79914 0.69879 -0.034256 -0.041206 -0.044621 8.31493 4.48572 0.74507 -0.034256 0.041206 -0.044621 10.39888 4.48572 8.66388 0.034256 0.041206 0.044621 20.61503 4.49641 3.85514 0.001959 -0.033938 0.008482 17.66083 4.49641 5.46126 -0.001959 -0.033938 -0.008482 7.87981 3.78845 5.50753 -0.001959 0.033938 -0.008482 10.83401 3.78845 3.90141 0.001959 0.033938 0.008482 20.47441 5.24499 6.15980 -0.031921 -0.029699 0.030005 17.80144 5.24499 3.15660 0.031921 -0.029699 -0.030005 8.02042 3.03987 3.20287 0.031921 0.029699 -0.030005 10.69339 3.03987 6.20607 -0.031921 0.029699 0.030005 20.60655 6.88669 4.36031 -0.023056 -0.024240 0.000958 17.66930 6.88669 4.95609 0.023056 -0.024240 -0.000958 7.88828 1.39818 5.00236 0.023056 0.024240 -0.000958 10.82553 1.39818 4.40659 -0.023056 0.024240 0.000958 20.13184 1.40723 9.10802 0.003341 0.077252 0.001740 18.14401 1.40723 0.20838 -0.003341 0.077252 -0.001740 8.36299 6.87763 0.25466 -0.003341 -0.077252 -0.001740 10.35082 6.87763 9.15429 0.003341 -0.077252 0.001740 20.96170 3.04810 1.42317 -0.000954 0.003725 -0.005782 17.31415 3.04810 7.89323 0.000954 0.003725 0.005782 7.53313 5.23676 7.93950 0.000954 -0.003725 0.005782 11.18068 5.23676 1.46944 -0.000954 -0.003725 -0.005782 22.52386 5.56220 4.91378 0.059042 -0.022042 -0.000081 15.75199 5.56220 4.40262 -0.059042 -0.022042 0.000081 5.97098 2.72266 4.44889 -0.059042 0.022042 0.000081 12.74284 2.72266 4.96005 0.059042 0.022042 -0.000081 3.39949 2.70464 0.16700 0.011084 0.031000 -0.025476 15.31433 2.70464 9.24194 -0.011084 0.031000 0.025476 25.09535 5.58022 9.19567 -0.011084 -0.031000 0.025476 13.18051 5.58022 0.12073 0.011084 -0.031000 -0.025476 0.64560 -0.00000 2.17706 0.070756 0.000000 0.052084 18.06821 -0.00000 7.23188 -0.070756 0.000000 -0.052084 9.64862 -0.00000 6.78602 0.053034 0.000000 -0.021386 9.06520 -0.00000 2.62293 -0.053034 0.000000 0.021386 3.59359 2.89319 6.17866 -0.003998 0.015240 -0.031692 15.12023 2.89319 3.23029 0.003998 0.015240 0.031692 24.90125 5.39168 3.18402 0.003998 -0.015240 0.031692 13.37461 5.39168 6.13238 -0.003998 -0.015240 -0.031692 19.91410 5.92719 1.46641 -0.035872 -0.022858 -0.029756 18.36175 5.92719 7.84999 0.035872 -0.022858 0.029756 8.58073 2.35767 7.89626 0.035872 0.022858 0.029756 10.13308 2.35767 1.51268 -0.035872 0.022858 -0.029756 19.34553 2.27640 6.24589 0.009212 -0.030493 0.002004 18.93033 2.27640 3.07051 -0.009212 -0.030493 -0.002004 9.14931 6.00847 3.11678 -0.009212 0.030493 -0.002004 9.56451 6.00847 6.29216 0.009212 0.030493 0.002004 3.54676 3.08346 3.23127 0.036872 -0.000928 0.032154 15.16706 3.08346 6.17768 -0.036872 -0.000928 -0.032154 24.94808 5.20140 6.13140 -0.036872 0.000928 -0.032154 13.32778 5.20140 3.18499 0.036872 0.000928 0.032154 11.99184 -0.00000 7.93562 -0.056166 0.000000 -0.034925 6.72198 -0.00000 1.47332 0.056166 0.000000 0.034925 1.63247 -0.00000 2.28075 0.052724 0.000000 -0.073535 17.08134 -0.00000 7.12820 -0.052724 0.000000 0.073535 0.30648 -0.00000 3.09485 0.066755 0.000000 -0.000522 18.40733 -0.00000 6.31410 -0.066755 0.000000 0.000522 10.57426 -0.00000 7.18847 0.044759 0.000000 0.022154 8.13956 -0.00000 2.22047 -0.044759 0.000000 -0.022154 9.03421 -0.00000 7.54097 0.065485 0.000000 0.007849 9.67961 -0.00000 1.86797 -0.065485 0.000000 -0.007849 4.25034 2.54430 6.85509 -0.021142 -0.018061 -0.016511 14.46348 2.54430 2.55386 0.021142 -0.018061 0.016511 24.24450 5.74056 2.50759 0.021142 0.018061 0.016511 14.03136 5.74056 6.80881 -0.021142 0.018061 -0.016511 3.03830 2.12115 5.92357 0.028497 -0.005574 0.024238 15.67551 2.12115 3.48537 -0.028497 -0.005574 -0.024238 25.45653 6.16371 3.43910 -0.028497 0.005574 -0.024238 12.81932 6.16371 5.87730 0.028497 0.005574 0.024238 20.88981 6.03456 1.32287 0.044134 -0.003294 0.014599 17.38604 6.03456 7.99353 -0.044134 -0.003294 -0.014599 7.60502 2.25030 8.03981 -0.044134 0.003294 -0.014599 11.10879 2.25030 1.36914 0.044134 0.003294 0.014599 19.68520 6.51925 2.21227 0.045912 -0.023794 0.047150 18.59066 6.51925 7.10413 -0.045912 -0.023794 -0.047150 8.80964 1.76562 7.15040 -0.045912 0.023794 -0.047150 9.90418 1.76562 2.25854 0.045912 0.023794 0.047150 20.21280 1.85437 6.07712 0.027721 -0.031253 -0.050056 18.06305 1.85437 3.23928 -0.027721 -0.031253 0.050056 8.28203 6.43049 3.28555 -0.027721 0.031253 0.050056 10.43179 6.43049 6.12339 0.027721 0.031253 -0.050056 18.89906 1.69307 6.89859 0.069765 0.046992 0.012691 19.37680 1.69307 2.41781 -0.069765 0.046992 -0.012691 9.59578 6.59179 2.46408 -0.069765 -0.046992 -0.012691 9.11804 6.59179 6.94486 0.069765 -0.046992 0.012691 3.67573 2.10856 3.15501 -0.013685 -0.006915 -0.023085 15.03808 2.10856 6.25394 0.013685 -0.006915 0.023085 24.81910 6.17630 6.20766 0.013685 0.006915 0.023085 13.45675 6.17630 3.10873 -0.013685 0.006915 -0.023085 22.27186 3.26791 2.64404 -0.002411 -0.003598 -0.015690 16.00399 3.26791 6.67236 0.002411 -0.003598 0.015690 6.22297 5.01695 6.71863 0.002411 0.003598 0.015690 12.49084 5.01695 2.69031 -0.002411 0.003598 -0.015690 12.91690 -0.00000 7.58429 0.076106 0.000000 -0.023364 5.79692 -0.00000 1.82466 -0.076106 0.000000 0.023364 12.02837 -0.00000 8.91516 -0.004400 0.000000 0.033588 6.68544 -0.00000 0.49379 0.004400 0.000000 -0.033588 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9269952148 eV energy without entropy= -688.9269952148 energy(sigma->0) = -688.92699521 d Force = 0.1038786E-01[ 0.607E-02, 0.147E-01] d Energy = 0.1015804E-01 0.230E-03 d Force =-0.2546858E+00[-0.254E+00,-0.255E+00] d Ewald =-0.1127420E+01 0.873E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010158 1 .order -0.010141 -0.014202 -0.006080 (g-gl).g = 0.447E-01 g.g = 0.488E-01 gl.gl = 0.955E-01 g(Force) = 0.468E-01 g(Stress)= 0.195E-02 ortho = 0.330E-02 gamma = 0.46842 trial = 0.28230 opt step = 0.49361 (harmonic = 0.49361) maximal distance =0.00898466 next E = -688.929253 (d E = -0.01242) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.4184985E-03 (-0.7659780E-01) number of electron 560.0000006 magnetization augmentation part 35.1449889 magnetization free energy = -0.676943470383E+03 energy without entropy= -0.676943470383E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.9174572E-03 (-0.1775365E-02) number of electron 560.0000006 magnetization augmentation part 35.1415518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2580 1.2580 free energy = -0.676944387840E+03 energy without entropy= -0.676944387840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.2538065E-03 (-0.7743156E-04) number of electron 560.0000006 magnetization augmentation part 35.1415518 magnetization free energy = -0.676944134034E+03 energy without entropy= -0.676944134034E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4124 2 -35.4124 3 -35.1478 4 -35.1478 5 -35.1273 6 -35.1273 7 -35.1273 8 -35.1273 9 -39.3120 10 -39.6254 11 -39.1051 12 -39.1051 13 -38.9601 14 -38.9601 15 -38.9601 16 -38.9601 17 -95.0211 18 -95.0211 19 -95.0211 20 -95.0211 21 -94.8712 22 -94.8712 23 -94.8712 24 -94.8712 25 -93.8735 26 -93.8735 27 -93.5274 28 -93.5274 29 -93.3309 30 -93.3309 31 -93.3309 32 -93.3309 33 -74.4187 34 -74.4187 35 -74.4187 36 -74.4187 37 -74.4742 38 -74.4742 39 -74.4742 40 -74.4742 41 -74.5582 42 -74.5582 43 -74.5582 44 -74.5582 45 -74.6395 46 -74.6395 47 -74.6395 48 -74.6395 49 -74.5422 50 -74.5422 51 -74.5422 52 -74.5422 53 -74.5371 54 -74.5371 55 -74.5371 56 -74.5371 57 -74.5983 58 -74.5983 59 -74.5983 60 -74.5983 61 -74.2057 62 -74.2057 63 -74.2057 64 -74.2057 65 -76.1146 66 -76.1146 67 -75.6573 68 -75.6573 69 -75.2952 70 -75.2952 71 -75.2952 72 -75.2952 73 -74.8753 74 -74.8753 75 -74.8753 76 -74.8753 77 -75.2110 78 -75.2110 79 -75.2110 80 -75.2110 81 -75.1463 82 -75.1463 83 -75.1463 84 -75.1463 85 -75.3361 86 -75.3361 87 -39.2376 88 -39.2376 89 -39.9513 90 -39.9513 91 -38.4306 92 -38.4306 93 -39.7857 94 -39.7857 95 -38.4137 96 -38.4137 97 -38.4137 98 -38.4137 99 -38.9319 100 -38.9318 101 -38.9319 102 -38.9318 103 -38.2220 104 -38.2221 105 -38.2220 106 -38.2221 107 -38.7568 108 -38.7568 109 -38.7568 110 -38.7568 111 -38.8920 112 -38.8920 113 -38.8920 114 -38.8920 115 -38.9194 116 -38.9194 117 -38.9194 118 -38.9194 119 -38.7072 120 -38.7072 121 -38.7072 122 -38.7072 123 -38.4014 124 -38.4015 125 -38.4014 126 -38.4015 127 -38.8360 128 -38.8360 129 -38.9745 130 -38.9745 E-fermi : -0.3528 XC(G=0): -8.4967 alpha+bet : -7.6531 Fermi energy: -0.3528125167 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1323 2.00000 2 -28.1323 2.00000 3 -27.8819 2.00000 4 -27.8817 2.00000 5 -27.8560 2.00000 6 -27.8558 2.00000 7 -27.8488 2.00000 8 -27.8488 2.00000 9 -23.4668 2.00000 10 -23.4568 2.00000 11 -23.4022 2.00000 12 -23.3989 2.00000 13 -23.2689 2.00000 14 -23.2619 2.00000 15 -23.2086 2.00000 16 -23.2030 2.00000 17 -20.8341 2.00000 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15.31479 2.70434 9.24189 -0.044083 0.035879 0.019409 25.09704 5.57845 9.19402 -0.044083 -0.035879 0.019409 13.18207 5.57845 0.11837 0.044083 -0.035879 -0.019409 0.64622 -0.00000 2.17876 0.106151 -0.000000 0.036173 18.06840 -0.00000 7.22937 -0.106151 -0.000000 -0.036173 9.64923 -0.00000 6.78344 0.081481 -0.000000 0.107540 9.06539 -0.00000 2.62470 -0.081481 -0.000000 -0.107540 3.59378 2.89311 6.17949 -0.085480 -0.011190 -0.090716 15.12084 2.89311 3.22864 0.085480 -0.011190 0.090716 24.90309 5.38969 3.18077 0.085480 0.011190 0.090716 13.37603 5.38969 6.13162 -0.085480 0.011190 -0.090716 19.91780 5.92661 1.46440 -0.129063 0.002285 0.027629 18.36131 5.92661 7.84799 0.129063 0.002285 -0.027629 8.57907 2.35618 7.89586 0.129063 -0.002285 -0.027629 10.13556 2.35618 1.51227 -0.129063 -0.002285 0.027629 19.34650 2.27388 6.24572 0.004273 -0.020821 0.002969 18.93261 2.27388 3.06667 -0.004273 -0.020821 -0.002969 9.15037 6.00892 3.11454 -0.004273 0.020821 -0.002969 9.56426 6.00892 6.29359 0.004273 0.020821 0.002969 3.54668 3.08251 3.23161 0.057035 -0.046634 0.035022 15.16794 3.08251 6.17652 -0.057035 -0.046634 -0.035022 24.95018 5.20028 6.12865 -0.057035 0.046634 -0.035022 13.32893 5.20028 3.18374 0.057035 0.046634 0.035022 11.99305 -0.00000 7.93520 -0.077011 -0.000000 -0.026288 6.72157 -0.00000 1.47294 0.077011 -0.000000 0.026288 1.63423 -0.00000 2.27913 0.016771 -0.000000 -0.072019 17.08039 -0.00000 7.12900 -0.016771 -0.000000 0.072019 0.30987 -0.00000 3.09736 0.069612 -0.000000 0.009330 18.40476 -0.00000 6.31078 -0.069612 -0.000000 -0.009330 10.57635 -0.00000 7.18856 -0.018557 -0.000000 -0.022637 8.13827 -0.00000 2.21958 0.018557 -0.000000 0.022637 9.03573 -0.00000 7.54145 0.108367 -0.000000 -0.062549 9.67889 -0.00000 1.86669 -0.108367 -0.000000 0.062549 4.24827 2.54394 6.85515 0.024556 -0.037577 0.027003 14.46635 2.54394 2.55299 -0.024556 -0.037577 -0.027003 24.24860 5.73886 2.50512 -0.024556 0.037577 -0.027003 14.03052 5.73886 6.80728 0.024556 0.037577 0.027003 3.03675 2.12068 5.92434 0.059153 0.036940 0.036964 15.67787 2.12068 3.48380 -0.059153 0.036940 -0.036964 25.46012 6.16212 3.43592 -0.059153 -0.036940 -0.036964 12.81899 6.16212 5.87647 0.059153 -0.036940 0.036964 20.89158 6.03319 1.31978 0.115068 0.002724 0.004625 17.38753 6.03319 7.99261 -0.115068 0.002724 -0.004625 7.60528 2.24961 8.04048 -0.115068 -0.002724 -0.004625 11.10934 2.24961 1.36765 0.115068 -0.002724 0.004625 19.69042 6.51819 2.21275 0.060876 -0.056144 0.004774 18.58869 6.51819 7.09964 -0.060876 -0.056144 -0.004774 8.80645 1.76460 7.14751 -0.060876 0.056144 -0.004774 9.90818 1.76460 2.26062 0.060876 0.056144 0.004774 20.21397 1.85405 6.07340 0.029659 -0.034648 -0.048991 18.06515 1.85405 3.23900 -0.029659 -0.034648 0.048991 8.28290 6.42875 3.28687 -0.029659 0.034648 0.048991 10.43172 6.42875 6.12127 0.029659 0.034648 -0.048991 18.90364 1.68976 6.90041 0.074185 0.051276 0.008509 19.37548 1.68976 2.41198 -0.074185 0.051276 -0.008509 9.59323 6.59303 2.45986 -0.074185 -0.051276 -0.008509 9.12139 6.59303 6.94828 0.074185 -0.051276 0.008509 3.67639 2.10676 3.15538 -0.019261 0.031997 -0.019521 15.03823 2.10676 6.25276 0.019261 0.031997 0.019521 24.82048 6.17604 6.20489 0.019261 -0.031997 0.019521 13.45864 6.17604 3.10751 -0.019261 -0.031997 -0.019521 22.27470 3.26608 2.64094 -0.020894 0.003155 -0.022394 16.00441 3.26608 6.67146 0.020894 0.003155 0.022394 6.22216 5.01671 6.71933 0.020894 -0.003155 0.022394 12.49246 5.01671 2.68881 -0.020894 -0.003155 -0.022394 12.91795 -0.00000 7.58401 0.084557 -0.000000 -0.023595 5.79667 -0.00000 1.82413 -0.084557 -0.000000 0.023595 12.02818 -0.00000 8.91496 -0.000045 -0.000000 0.026509 6.68644 -0.00000 0.49317 0.000045 -0.000000 -0.026509 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9284278697 eV energy without entropy= -688.9284278697 energy(sigma->0) = -688.92842787 d Force = 0.1838436E-02[-0.866E-03, 0.454E-02] d Energy = 0.1432655E-02 0.406E-03 d Force =-0.1897651E+00[-0.190E+00,-0.190E+00] d Ewald =-0.8366518E+00 0.647E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.8609325E-02 (-0.1415247E+00) number of electron 560.0000010 magnetization augmentation part 35.1478551 magnetization free energy = -0.676952997165E+03 energy without entropy= -0.676952997165E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1785641E-02 (-0.3134938E-02) number of electron 560.0000010 magnetization augmentation part 35.1372823 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0944 1.0944 free energy = -0.676954782806E+03 energy without entropy= -0.676954782806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3769368E-03 (-0.1034136E-03) number of electron 560.0000010 magnetization augmentation part 35.1372823 magnetization free energy = -0.676954405869E+03 energy without entropy= -0.676954405869E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4172 2 -35.4172 3 -35.1540 4 -35.1540 5 -35.1342 6 -35.1342 7 -35.1342 8 -35.1342 9 -39.3082 10 -39.6312 11 -39.1046 12 -39.1046 13 -38.9653 14 -38.9653 15 -38.9653 16 -38.9653 17 -95.0249 18 -95.0249 19 -95.0249 20 -95.0249 21 -94.8733 22 -94.8733 23 -94.8733 24 -94.8733 25 -93.8829 26 -93.8829 27 -93.5303 28 -93.5303 29 -93.3327 30 -93.3327 31 -93.3327 32 -93.3327 33 -74.4230 34 -74.4229 35 -74.4230 36 -74.4229 37 -74.4768 38 -74.4768 39 -74.4768 40 -74.4768 41 -74.5645 42 -74.5645 43 -74.5645 44 -74.5645 45 -74.6389 46 -74.6389 47 -74.6389 48 -74.6389 49 -74.5443 50 -74.5443 51 -74.5443 52 -74.5443 53 -74.5371 54 -74.5371 55 -74.5371 56 -74.5371 57 -74.6001 58 -74.6001 59 -74.6001 60 -74.6001 61 -74.2047 62 -74.2047 63 -74.2047 64 -74.2047 65 -76.1057 66 -76.1057 67 -75.6446 68 -75.6446 69 -75.2999 70 -75.2999 71 -75.2999 72 -75.2999 73 -74.8796 74 -74.8796 75 -74.8796 76 -74.8796 77 -75.2088 78 -75.2088 79 -75.2088 80 -75.2088 81 -75.1464 82 -75.1464 83 -75.1464 84 -75.1464 85 -75.3404 86 -75.3404 87 -39.2367 88 -39.2367 89 -39.9463 90 -39.9463 91 -38.4128 92 -38.4128 93 -39.7715 94 -39.7715 95 -38.4209 96 -38.4209 97 -38.4209 98 -38.4209 99 -38.9395 100 -38.9394 101 -38.9395 102 -38.9394 103 -38.2136 104 -38.2137 105 -38.2136 106 -38.2137 107 -38.7545 108 -38.7545 109 -38.7545 110 -38.7545 111 -38.8867 112 -38.8866 113 -38.8867 114 -38.8866 115 -38.9250 116 -38.9250 117 -38.9250 118 -38.9250 119 -38.7085 120 -38.7085 121 -38.7085 122 -38.7085 123 -38.3913 124 -38.3914 125 -38.3913 126 -38.3914 127 -38.8208 128 -38.8208 129 -38.9653 130 -38.9653 E-fermi : -0.3539 XC(G=0): -8.4955 alpha+bet : -7.6506 Fermi energy: -0.3539055575 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1368 2.00000 2 -28.1368 2.00000 3 -27.8878 2.00000 4 -27.8876 2.00000 5 -27.8626 2.00000 6 -27.8624 2.00000 7 -27.8554 2.00000 8 -27.8554 2.00000 9 -23.4641 2.00000 10 -23.4541 2.00000 11 -23.3994 2.00000 12 -23.3961 2.00000 13 -23.2721 2.00000 14 -23.2651 2.00000 15 -23.2116 2.00000 16 -23.2060 2.00000 17 -20.8278 2.00000 18 -20.8195 2.00000 19 -20.4790 2.00000 20 -20.4634 2.00000 21 -19.9932 2.00000 22 -19.9901 2.00000 23 -19.9786 2.00000 24 -19.9609 2.00000 25 -19.9120 2.00000 26 -19.9044 2.00000 27 -19.8913 2.00000 28 -19.8812 2.00000 29 -19.8669 2.00000 30 -19.8642 2.00000 31 -19.8065 2.00000 32 -19.8002 2.00000 33 -19.7603 2.00000 34 -19.7546 2.00000 35 -19.6538 2.00000 36 -19.6526 2.00000 37 -19.5544 2.00000 38 -19.5462 2.00000 39 -19.3024 2.00000 40 -19.2592 2.00000 41 -19.2289 2.00000 42 -19.2216 2.00000 43 -19.2124 2.00000 44 -19.1959 2.00000 45 -19.1928 2.00000 46 -19.1832 2.00000 47 -19.1715 2.00000 48 -19.1467 2.00000 49 -19.1466 2.00000 50 -19.1237 2.00000 51 -19.0952 2.00000 52 -19.0893 2.00000 53 -19.0736 2.00000 54 -19.0584 2.00000 55 -19.0306 2.00000 56 -19.0054 2.00000 57 -18.9979 2.00000 58 -18.9967 2.00000 59 -18.9841 2.00000 60 -18.9630 2.00000 61 -18.9258 2.00000 62 -18.9058 2.00000 63 -13.4872 2.00000 64 -13.4864 2.00000 65 -13.0616 2.00000 66 -13.0579 2.00000 67 -13.0460 2.00000 68 -13.0442 2.00000 69 -12.9286 2.00000 70 -12.9279 2.00000 71 -11.6526 2.00000 72 -11.6526 2.00000 73 -11.6402 2.00000 74 -11.6377 2.00000 75 -11.6078 2.00000 76 -11.6077 2.00000 77 -11.4544 2.00000 78 -11.4529 2.00000 79 -11.4177 2.00000 80 -11.4161 2.00000 81 -11.4124 2.00000 82 -11.4040 2.00000 83 -11.3962 2.00000 84 -11.3884 2.00000 85 -11.3878 2.00000 86 -11.3835 2.00000 87 -11.3618 2.00000 88 -11.3605 2.00000 89 -11.3531 2.00000 90 -11.3490 2.00000 91 -11.3472 2.00000 92 -11.3385 2.00000 93 -11.3313 2.00000 94 -11.3277 2.00000 95 -9.5844 2.00000 96 -9.3983 2.00000 97 -9.3468 2.00000 98 -9.2764 2.00000 99 -9.1593 2.00000 100 -8.9940 2.00000 101 -8.9730 2.00000 102 -8.8461 2.00000 103 -8.6201 2.00000 104 -8.5959 2.00000 105 -8.4086 2.00000 106 -8.3781 2.00000 107 -7.9748 2.00000 108 -7.9415 2.00000 109 -7.9322 2.00000 110 -7.9029 2.00000 111 -7.8021 2.00000 112 -7.7898 2.00000 113 -7.7426 2.00000 114 -7.7268 2.00000 115 -7.6743 2.00000 116 -7.6683 2.00000 117 -7.6659 2.00000 118 -7.6587 2.00000 119 -7.6351 2.00000 120 -7.5662 2.00000 121 -7.5379 2.00000 122 -7.4789 2.00000 123 -7.4479 2.00000 124 -7.3628 2.00000 125 -7.2058 2.00000 126 -7.1176 2.00000 127 -7.0720 2.00000 128 -7.0573 2.00000 129 -6.8948 2.00000 130 -6.8493 2.00000 131 -6.7273 2.00000 132 -6.7174 2.00000 133 -6.7146 2.00000 134 -6.6801 2.00000 135 -6.6713 2.00000 136 -6.5719 2.00000 137 -6.5304 2.00000 138 -6.4729 2.00000 139 -6.4060 2.00000 140 -6.3965 2.00000 141 -6.3607 2.00000 142 -6.3433 2.00000 143 -6.2758 2.00000 144 -6.2680 2.00000 145 -6.1311 2.00000 146 -6.1053 2.00000 147 -5.9448 2.00000 148 -5.8860 2.00000 149 -5.7404 2.00000 150 -5.7296 2.00000 151 -5.6073 2.00000 152 -5.5178 2.00000 153 -5.4625 2.00000 154 -5.4513 2.00000 155 -5.1144 2.00000 156 -5.0457 2.00000 157 -5.0368 2.00000 158 -4.8335 2.00000 159 -4.8319 2.00000 160 -4.7972 2.00000 161 -4.7474 2.00000 162 -4.6172 2.00000 163 -4.5883 2.00000 164 -4.4893 2.00000 165 -4.4721 2.00000 166 -4.3850 2.00000 167 -4.2924 2.00000 168 -4.2310 2.00000 169 -4.0856 2.00000 170 -3.9729 2.00000 171 -3.7479 2.00000 172 -3.7434 2.00000 173 -3.6461 2.00000 174 -3.6401 2.00000 175 -3.6335 2.00000 176 -3.6072 2.00000 177 -3.5958 2.00000 178 -3.5288 2.00000 179 -3.5195 2.00000 180 -3.4857 2.00000 181 -3.4497 2.00000 182 -3.4099 2.00000 183 -3.3764 2.00000 184 -3.3506 2.00000 185 -3.3374 2.00000 186 -3.3345 2.00000 187 -3.2783 2.00000 188 -3.2358 2.00000 189 -3.2326 2.00000 190 -3.1735 2.00000 191 -3.1463 2.00000 192 -3.1403 2.00000 193 -3.1312 2.00000 194 -3.1223 2.00000 195 -3.0797 2.00000 196 -3.0095 2.00000 197 -2.9980 2.00000 198 -2.9753 2.00000 199 -2.9525 2.00000 200 -2.9411 2.00000 201 -2.8979 2.00000 202 -2.7969 2.00000 203 -2.7806 2.00000 204 -2.7756 2.00000 205 -2.7388 2.00000 206 -2.7129 2.00000 207 -2.6915 2.00000 208 -2.6398 2.00000 209 -2.5959 2.00000 210 -2.5737 2.00000 211 -2.5669 2.00000 212 -2.5120 2.00000 213 -2.4824 2.00000 214 -2.4694 2.00000 215 -2.4525 2.00000 216 -2.4473 2.00000 217 -2.4409 2.00000 218 -2.3491 2.00000 219 -2.2577 2.00000 220 -2.2338 2.00000 221 -2.2301 2.00000 222 -2.1780 2.00000 223 -2.1663 2.00000 224 -1.9672 2.00000 225 -1.9657 2.00000 226 -1.9541 2.00000 227 -1.9504 2.00000 228 -1.8914 2.00000 229 -1.8855 2.00000 230 -1.7881 2.00000 231 -1.7830 2.00000 232 -1.7588 2.00000 233 -1.7332 2.00000 234 -1.6895 2.00000 235 -1.6729 2.00000 236 -1.6663 2.00000 237 -1.6017 2.00000 238 -1.5908 2.00000 239 -1.4571 2.00000 240 -1.4544 2.00000 241 -1.4432 2.00000 242 -1.4331 2.00000 243 -1.3598 2.00000 244 -1.3314 2.00000 245 -1.3287 2.00000 246 -1.2634 2.00000 247 -1.2322 2.00000 248 -1.2180 2.00000 249 -1.1894 2.00000 250 -1.1816 2.00000 251 -1.1614 2.00000 252 -1.1376 2.00000 253 -1.1363 2.00000 254 -1.1230 2.00000 255 -1.0974 2.00000 256 -1.0874 2.00000 257 -1.0435 2.00000 258 -1.0236 2.00000 259 -1.0228 2.00000 260 -1.0125 2.00000 261 -1.0021 2.00000 262 -1.0019 2.00000 263 -0.9788 2.00000 264 -0.9554 2.00000 265 -0.9260 2.00000 266 -0.9046 2.00000 267 -0.9025 2.00000 268 -0.8932 2.00000 269 -0.8617 2.00000 270 -0.8556 2.00000 271 -0.8542 2.00000 272 -0.8498 2.00000 273 -0.8285 2.00000 274 -0.8017 2.00000 275 -0.7297 2.00000 276 -0.7035 2.00000 277 -0.7024 2.00000 278 -0.6902 2.00000 279 -0.6262 2.00000 280 -0.6039 2.00000 281 4.2883 0.00000 282 5.2129 0.00000 283 5.5382 0.00000 284 5.9107 0.00000 285 6.0250 0.00000 286 6.2063 0.00000 287 6.2792 0.00000 288 6.3534 0.00000 289 6.3623 0.00000 290 6.4132 0.00000 291 6.8011 0.00000 292 6.8186 0.00000 293 6.8204 0.00000 294 6.9834 0.00000 295 7.0512 0.00000 296 7.0914 0.00000 297 7.1746 0.00000 298 7.1927 0.00000 299 7.3408 0.00000 300 7.3453 0.00000 301 7.4251 0.00000 302 7.4561 0.00000 303 7.4731 0.00000 304 7.5522 0.00000 305 7.6010 0.00000 306 7.6110 0.00000 307 7.6768 0.00000 308 7.6977 0.00000 309 7.7032 0.00000 310 7.7591 0.00000 311 7.7963 0.00000 312 7.8452 0.00000 313 7.8609 0.00000 314 7.8911 0.00000 315 7.9500 0.00000 316 7.9913 0.00000 317 8.0170 0.00000 318 8.0187 0.00000 319 8.0399 0.00000 320 8.0448 0.00000 321 8.0504 0.00000 322 8.0735 0.00000 323 8.1692 0.00000 324 8.1821 0.00000 325 8.2195 0.00000 326 8.2266 0.00000 327 8.2740 0.00000 328 8.2882 0.00000 329 8.3001 0.00000 330 8.4549 0.00000 331 8.4796 0.00000 332 8.4944 0.00000 333 8.5060 0.00000 334 8.5150 0.00000 335 8.5971 0.00000 336 8.6061 0.00000 337 8.6502 0.00000 338 8.6550 0.00000 339 8.6640 0.00000 340 8.6904 0.00000 341 8.6975 0.00000 342 8.7636 0.00000 343 8.7773 0.00000 344 8.7932 0.00000 345 8.8651 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0.003781 0.003995 19.69912 6.51639 2.21415 0.060620 -0.066526 -0.010964 18.58670 6.51639 7.09491 -0.060620 -0.066526 0.010964 8.80230 1.76407 7.14457 -0.060620 0.066526 0.010964 9.91472 1.76407 2.26381 0.060620 0.066526 -0.010964 20.21719 1.85327 6.06906 0.012453 -0.029811 -0.042814 18.06863 1.85327 3.24000 -0.012453 -0.029811 0.042814 8.28423 6.42718 3.28966 -0.012453 0.029811 0.042814 10.43279 6.42718 6.11872 0.012453 0.029811 -0.042814 18.91175 1.68621 6.90394 0.064923 0.036778 0.022095 19.37407 1.68621 2.40512 -0.064923 0.036778 -0.022095 9.58967 6.59424 2.45478 -0.064923 -0.036778 -0.022095 9.12735 6.59424 6.95360 0.064923 -0.036778 0.022095 3.67730 2.10491 3.15597 -0.017908 0.042129 -0.015904 15.03971 2.10491 6.25241 0.017908 0.042129 0.015904 24.82411 6.17554 6.20275 0.017908 -0.042129 0.015904 13.46170 6.17554 3.10631 -0.017908 -0.042129 -0.015904 22.27948 3.26390 2.63750 0.004305 0.001605 -0.005586 16.00633 3.26390 6.67156 -0.004305 0.001605 0.005586 6.22193 5.01655 6.72122 -0.004305 -0.001605 0.005586 12.49508 5.01655 2.68716 0.004305 -0.001605 -0.005586 12.92132 -0.00000 7.58432 0.027008 -0.000000 -0.000995 5.79570 -0.00000 1.82406 -0.027008 -0.000000 0.000995 12.02889 -0.00000 8.91611 0.000586 -0.000000 -0.016766 6.68813 -0.00000 0.49227 -0.000586 -0.000000 0.016766 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9364633147 eV energy without entropy= -688.9364633147 energy(sigma->0) = -688.93646331 d Force = 0.8253577E-02[ 0.707E-02, 0.944E-02] d Energy = 0.8035445E-02 0.218E-03 d Force =-0.4676058E+00[-0.456E+00,-0.479E+00] d Ewald =-0.2511010E+01 0.204E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008035 1 .order -0.008400 -0.009685 -0.007115 (g-gl).g = 0.514E-01 g.g = 0.415E-01 gl.gl = 0.488E-01 g(Force) = 0.409E-01 g(Stress)= 0.535E-03 ortho =-0.369E-02 gamma = 1.05377 trial = 0.25768 opt step = 0.97085 (harmonic = 0.97085) maximal distance =0.02188184 next E = -688.946673 (d E = -0.01825) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1962052E-02 (-0.1083269E+01) number of electron 560.0000016 magnetization augmentation part 35.1534748 magnetization free energy = -0.676956744857E+03 energy without entropy= -0.676956744857E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1391519E-01 (-0.2373885E-01) number of electron 560.0000016 magnetization augmentation part 35.1252432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0831 1.0831 free energy = -0.676970660050E+03 energy without entropy= -0.676970660050E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.2801351E-02 (-0.8586027E-03) number of electron 560.0000016 magnetization augmentation part 35.1202202 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4062 1.0573 1.7551 free energy = -0.676967858699E+03 energy without entropy= -0.676967858699E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.6923116E-03 (-0.3632165E-03) number of electron 560.0000016 magnetization augmentation part 35.1202202 magnetization free energy = -0.676967166388E+03 energy without entropy= -0.676967166388E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4285 2 -35.4285 3 -35.1662 4 -35.1662 5 -35.1390 6 -35.1390 7 -35.1390 8 -35.1390 9 -39.3054 10 -39.6695 11 -39.0962 12 -39.0962 13 -38.9837 14 -38.9837 15 -38.9837 16 -38.9837 17 -95.0351 18 -95.0351 19 -95.0351 20 -95.0351 21 -94.8740 22 -94.8740 23 -94.8740 24 -94.8740 25 -93.9010 26 -93.9010 27 -93.5350 28 -93.5350 29 -93.3351 30 -93.3351 31 -93.3351 32 -93.3351 33 -74.4304 34 -74.4304 35 -74.4304 36 -74.4304 37 -74.4877 38 -74.4877 39 -74.4877 40 -74.4877 41 -74.5747 42 -74.5747 43 -74.5747 44 -74.5747 45 -74.6518 46 -74.6518 47 -74.6518 48 -74.6518 49 -74.5635 50 -74.5635 51 -74.5635 52 -74.5635 53 -74.5364 54 -74.5364 55 -74.5364 56 -74.5364 57 -74.5988 58 -74.5988 59 -74.5988 60 -74.5988 61 -74.1973 62 -74.1974 63 -74.1973 64 -74.1974 65 -76.0875 66 -76.0875 67 -75.6151 68 -75.6151 69 -75.3069 70 -75.3069 71 -75.3069 72 -75.3069 73 -74.8962 74 -74.8962 75 -74.8962 76 -74.8962 77 -75.2124 78 -75.2124 79 -75.2124 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7.8430 0.00000 314 7.8805 0.00000 315 7.9340 0.00000 316 7.9917 0.00000 317 7.9987 0.00000 318 8.0269 0.00000 319 8.0272 0.00000 320 8.0318 0.00000 321 8.0408 0.00000 322 8.0646 0.00000 323 8.1439 0.00000 324 8.1788 0.00000 325 8.2129 0.00000 326 8.2144 0.00000 327 8.2392 0.00000 328 8.2811 0.00000 329 8.2863 0.00000 330 8.4397 0.00000 331 8.4630 0.00000 332 8.4855 0.00000 333 8.4940 0.00000 334 8.4964 0.00000 335 8.5694 0.00000 336 8.5968 0.00000 337 8.6414 0.00000 338 8.6431 0.00000 339 8.6600 0.00000 340 8.6844 0.00000 341 8.6905 0.00000 342 8.7388 0.00000 343 8.7562 0.00000 344 8.7796 0.00000 345 8.8533 0.00000 346 8.8712 0.00000 347 8.8721 0.00000 348 8.9007 0.00000 349 8.9473 0.00000 350 8.9655 0.00000 351 8.9889 0.00000 352 9.0193 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1481 2.00000 2 -28.1481 2.00000 3 -27.9000 2.00000 4 -27.9000 2.00000 5 -27.8677 2.00000 6 -27.8677 2.00000 7 -27.8607 2.00000 8 -27.8607 2.00000 9 -23.4579 2.00000 10 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0.48979 -0.003600 0.000000 0.137948 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9429582416 eV energy without entropy= -688.9429582416 energy(sigma->0) = -688.94295824 d Force = 0.7876476E-02[-0.382E-02, 0.196E-01] d Energy = 0.6494927E-02 0.138E-02 d Force =-0.1177841E+01[-0.109E+01,-0.127E+01] d Ewald =-0.6799060E+01 0.562E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.2867617E-02 (-0.8696060E-01) number of electron 560.0000015 magnetization augmentation part 35.1206964 magnetization free energy = -0.676964991082E+03 energy without entropy= -0.676964991082E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1163299E-02 (-0.1947500E-02) number of electron 560.0000015 magnetization augmentation part 35.1297465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9833 0.9833 free energy = -0.676966154381E+03 energy without entropy= -0.676966154381E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3008 total energy-change (2. order) : 0.2525694E-03 (-0.5449379E-04) number of electron 560.0000015 magnetization augmentation part 35.1297465 magnetization free energy = -0.676965901812E+03 energy without entropy= -0.676965901812E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4254 2 -35.4254 3 -35.1636 4 -35.1636 5 -35.1356 6 -35.1356 7 -35.1356 8 -35.1356 9 -39.3007 10 -39.6605 11 -39.0944 12 -39.0944 13 -38.9803 14 -38.9803 15 -38.9803 16 -38.9803 17 -95.0312 18 -95.0312 19 -95.0312 20 -95.0312 21 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15.04265 2.10125 6.25172 0.014030 0.056523 0.009096 24.83132 6.17456 6.19850 0.014030 -0.056523 0.009096 13.46778 6.17456 3.10393 -0.014030 -0.056523 -0.009096 22.28896 3.25957 2.63066 0.059170 -0.003394 0.029968 16.01015 3.25957 6.67177 -0.059170 -0.003394 -0.029968 6.22148 5.01624 6.72499 -0.059170 0.003394 -0.029968 12.50029 5.01624 2.68388 0.059170 0.003394 0.029968 12.92801 -0.00000 7.58495 -0.086915 -0.000000 0.043787 5.79376 -0.00000 1.82391 0.086915 -0.000000 -0.043787 12.03029 -0.00000 8.91838 0.002969 -0.000000 -0.105778 6.69148 -0.00000 0.49049 -0.002969 -0.000000 0.105778 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9434798392 eV energy without entropy= -688.9434798392 energy(sigma->0) = -688.94347984 d Force =-0.1689801E-03[-0.142E-02, 0.108E-02] d Energy = 0.5215976E-03-0.691E-03 d Force = 0.3122843E+00[ 0.319E+00, 0.305E+00] d Ewald = 0.1899428E+01-0.159E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8766174E-02 (-0.2020345E+00) number of electron 560.0000014 magnetization augmentation part 35.1420129 magnetization free energy = -0.676974920555E+03 energy without entropy= -0.676974920555E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3800117E-02 (-0.4898990E-02) number of electron 560.0000014 magnetization augmentation part 35.1350385 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0194 1.0194 free energy = -0.676978720672E+03 energy without entropy= -0.676978720672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.5272221E-03 (-0.1048379E-03) number of electron 560.0000014 magnetization augmentation part 35.1350385 magnetization free energy = -0.676978193450E+03 energy without entropy= -0.676978193450E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4330 2 -35.4330 3 -35.1695 4 -35.1695 5 -35.1379 6 -35.1379 7 -35.1379 8 -35.1379 9 -39.3128 10 -39.6732 11 -39.1013 12 -39.1013 13 -38.9790 14 -38.9790 15 -38.9790 16 -38.9790 17 -95.0355 18 -95.0355 19 -95.0355 20 -95.0355 21 -94.8757 22 -94.8757 23 -94.8757 24 -94.8757 25 -93.8994 26 -93.8994 27 -93.5341 28 -93.5341 29 -93.3393 30 -93.3393 31 -93.3393 32 -93.3393 33 -74.4173 34 -74.4173 35 -74.4173 36 -74.4173 37 -74.4887 38 -74.4887 39 -74.4887 40 -74.4887 41 -74.5589 42 -74.5589 43 -74.5589 44 -74.5589 45 -74.6531 46 -74.6531 47 -74.6531 48 -74.6531 49 -74.5639 50 -74.5639 51 -74.5639 52 -74.5639 53 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-.984E-10 -.158E-10 -.154E-09 0.396E-12 -.235E-12 -.313E-12 0.799E-14 0.955E-14 -.231E-13 0.910E-11 -.559E-10 0.402E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27158 -0.00000 3.95014 -0.021161 -0.000000 -0.004127 5.44794 -0.00000 5.46029 0.021161 -0.000000 0.004127 2.98801 -0.00000 8.88265 -0.011131 -0.000000 -0.007365 15.73152 -0.00000 0.52779 0.011131 -0.000000 0.007365 22.64199 5.07822 7.94262 0.003965 0.001558 -0.036156 15.65353 5.07822 1.35939 -0.003965 0.001558 0.036156 5.86553 3.19638 1.41360 -0.003965 -0.001558 0.036156 12.85400 3.19638 7.99683 0.003965 -0.001558 -0.036156 9.35976 -0.00000 4.70522 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.46577 4.13730 4.73233 0.000000 -0.000000 0.000000 14.25376 4.13730 4.67811 0.000000 -0.000000 0.000000 19.35879 4.12213 2.26218 0.001743 -0.015745 -0.000003 18.93673 4.12213 7.03983 -0.001743 -0.015745 0.000003 9.14873 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-0.00000 7.58665 -0.066626 -0.000000 0.044492 5.79217 -0.00000 1.82379 0.066626 -0.000000 -0.044492 12.02827 -0.00000 8.91912 0.010766 -0.000000 -0.074795 6.69126 -0.00000 0.49132 -0.010766 -0.000000 0.074795 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9560309926 eV energy without entropy= -688.9560309926 energy(sigma->0) = -688.95603099 d Force = 0.1282504E-01[ 0.931E-02, 0.163E-01] d Energy = 0.1255115E-01 0.274E-03 d Force =-0.3165239E+01[-0.316E+01,-0.317E+01] d Ewald =-0.4604410E+01 0.144E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012551 1 .order -0.012616 -0.015984 -0.009247 (g-gl).g = 0.471E-01 g.g = 0.677E-01 gl.gl = 0.415E-01 g(Force) = 0.616E-01 g(Stress)= 0.614E-02 ortho = 0.296E-03 gamma = 1.13685 trial = 0.23485 opt step = 0.55722 (harmonic = 0.55722) maximal distance =0.01683631 next E = -688.962442 (d E = -0.01896) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1136165E-02 (-0.3715941E+00) number of electron 560.0000012 magnetization augmentation part 35.1522031 magnetization free energy = -0.676977584507E+03 energy without entropy= -0.676977584507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.6251242E-02 (-0.8480736E-02) number of electron 560.0000012 magnetization augmentation part 35.1424356 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0699 1.0699 free energy = -0.676983835749E+03 energy without entropy= -0.676983835749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4832 total energy-change (2. order) : 0.9314117E-03 (-0.2201013E-03) number of electron 560.0000012 magnetization augmentation part 35.1424356 magnetization free energy = -0.676982904337E+03 energy without entropy= -0.676982904337E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4447 2 -35.4447 3 -35.1763 4 -35.1763 5 -35.1353 6 -35.1353 7 -35.1353 8 -35.1353 9 -39.3328 10 -39.6983 11 -39.1113 12 -39.1113 13 -38.9767 14 -38.9767 15 -38.9767 16 -38.9767 17 -95.0406 18 -95.0406 19 -95.0406 20 -95.0406 21 -94.8730 22 -94.8730 23 -94.8730 24 -94.8730 25 -93.9033 26 -93.9033 27 -93.5324 28 -93.5324 29 -93.3462 30 -93.3462 31 -93.3462 32 -93.3462 33 -74.3969 34 -74.3969 35 -74.3969 36 -74.3969 37 -74.4947 38 -74.4947 39 -74.4947 40 -74.4947 41 -74.5355 42 -74.5355 43 -74.5355 44 -74.5355 45 -74.6688 46 -74.6688 47 -74.6688 48 -74.6688 49 -74.5778 50 -74.5778 51 -74.5778 52 -74.5778 53 -74.5517 54 -74.5517 55 -74.5517 56 -74.5517 57 -74.6358 58 -74.6358 59 -74.6358 60 -74.6358 61 -74.1914 62 -74.1914 63 -74.1914 64 -74.1914 65 -76.0807 66 -76.0807 67 -75.6139 68 -75.6139 69 -75.3140 70 -75.3140 71 -75.3140 72 -75.3140 73 -74.8981 74 -74.8981 75 -74.8981 76 -74.8981 77 -75.1990 78 -75.1990 79 -75.1990 80 -75.1990 81 -75.1563 82 -75.1563 83 -75.1563 84 -75.1563 85 -75.3307 86 -75.3307 87 -39.2608 88 -39.2608 89 -39.8839 90 -39.8839 91 -38.4479 92 -38.4479 93 -39.8188 94 -39.8188 95 -38.3940 96 -38.3939 97 -38.3940 98 -38.3939 99 -38.9984 100 -38.9983 101 -38.9984 102 -38.9983 103 -38.1765 104 -38.1766 105 -38.1765 106 -38.1766 107 -38.8079 108 -38.8078 109 -38.8079 110 -38.8078 111 -38.8914 112 -38.8913 113 -38.8914 114 -38.8913 115 -38.9008 116 -38.9008 117 -38.9008 118 -38.9008 119 -38.7380 120 -38.7381 121 -38.7380 122 -38.7381 123 -38.4038 124 -38.4038 125 -38.4038 126 -38.4038 127 -38.8008 128 -38.8008 129 -38.9668 130 -38.9668 E-fermi : -0.3544 XC(G=0): -8.4904 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-.286E-09 -.933E-13 0.256E-13 0.142E-12 0.444E-14 0.799E-14 -.160E-13 0.587E-11 0.185E-11 -.139E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27017 -0.00000 3.95013 -0.019712 0.000000 -0.003805 5.44628 -0.00000 5.46246 0.019712 0.000000 0.003805 2.98635 -0.00000 8.88600 -0.012528 0.000000 -0.008345 15.73011 -0.00000 0.52659 0.012528 0.000000 0.008345 22.64033 5.07826 7.94203 -0.002868 -0.001565 -0.032894 15.65027 5.07826 1.35938 0.002868 -0.001565 0.032894 5.86320 3.19468 1.41497 0.002868 0.001565 0.032894 12.85325 3.19468 7.99762 -0.002868 0.001565 -0.032894 9.35823 -0.00000 4.70630 -0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 -0.000000 4.46469 4.13647 4.73409 -0.000000 0.000000 -0.000000 14.25176 4.13647 4.67850 -0.000000 0.000000 -0.000000 19.35824 4.12238 2.26096 -0.019819 -0.039479 0.000068 18.93236 4.12238 7.04044 0.019819 -0.039479 -0.000068 9.14529 4.15057 7.09603 0.019819 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0.046205 5.79000 -0.00000 1.82361 0.038725 0.000000 -0.046205 12.02549 -0.00000 8.92012 0.022211 0.000000 -0.035782 6.69096 -0.00000 0.49247 -0.022211 0.000000 0.035782 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9610751528 eV energy without entropy= -688.9610751528 energy(sigma->0) = -688.96107515 d Force = 0.5819274E-02[-0.114E-02, 0.128E-01] d Energy = 0.5044160E-02 0.775E-03 d Force =-0.4332858E+01[-0.433E+01,-0.434E+01] d Ewald =-0.6303453E+01 0.197E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.8148046E-02 (-0.1931111E+00) number of electron 560.0000009 magnetization augmentation part 35.1538165 magnetization free energy = -0.676991983795E+03 energy without entropy= -0.676991983795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3064016E-02 (-0.4424157E-02) number of electron 560.0000009 magnetization augmentation part 35.1442276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0284 1.0284 free energy = -0.676995047811E+03 energy without entropy= -0.676995047811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.2897064E-03 (-0.1269989E-03) number of electron 560.0000009 magnetization augmentation part 35.1442276 magnetization free energy = -0.676994758104E+03 energy without entropy= -0.676994758104E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4543 2 -35.4543 3 -35.1813 4 -35.1813 5 -35.1341 6 -35.1341 7 -35.1341 8 -35.1341 9 -39.3442 10 -39.7087 11 -39.1181 12 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-38.3993 96 -38.3992 97 -38.3993 98 -38.3992 99 -38.9866 100 -38.9865 101 -38.9866 102 -38.9865 103 -38.1973 104 -38.1974 105 -38.1973 106 -38.1974 107 -38.8058 108 -38.8058 109 -38.8058 110 -38.8058 111 -38.8832 112 -38.8832 113 -38.8832 114 -38.8832 115 -38.8958 116 -38.8957 117 -38.8958 118 -38.8957 119 -38.7417 120 -38.7417 121 -38.7417 122 -38.7417 123 -38.4190 124 -38.4191 125 -38.4190 126 -38.4191 127 -38.8173 128 -38.8173 129 -38.9789 130 -38.9789 E-fermi : -0.3574 XC(G=0): -8.4891 alpha+bet : -7.6413 Fermi energy: -0.3574283509 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1728 2.00000 2 -28.1728 2.00000 3 -27.9141 2.00000 4 -27.9140 2.00000 5 -27.8623 2.00000 6 -27.8622 2.00000 7 -27.8553 2.00000 8 -27.8553 2.00000 9 -23.4699 2.00000 10 -23.4600 2.00000 11 -23.4054 2.00000 12 -23.4023 2.00000 13 -23.2953 2.00000 14 -23.2883 2.00000 15 -23.2342 2.00000 16 -23.2287 2.00000 17 -20.7842 2.00000 18 -20.7761 2.00000 19 -20.5010 2.00000 20 -20.4857 2.00000 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-0.000000 -0.017383 14.85650 -0.00000 6.81616 -0.032517 -0.000000 0.017383 2.10848 -0.00000 5.85452 0.015868 -0.000000 -0.032415 16.60380 -0.00000 3.56085 -0.015868 -0.000000 0.032415 22.93646 6.47047 1.20403 0.041985 -0.003731 -0.016686 15.34610 6.47047 8.09912 -0.041985 -0.003731 0.016686 5.56096 1.80266 8.15523 -0.041985 0.003731 0.016686 13.15132 1.80266 1.26014 0.041985 0.003731 -0.016686 20.17940 3.79955 8.61885 0.004330 0.040294 -0.002081 18.10316 3.79955 0.68430 -0.004330 0.040294 0.002081 8.31802 4.47357 0.74041 -0.004330 -0.040294 0.002081 10.39426 4.47357 8.67496 0.004330 -0.040294 -0.002081 20.62115 4.47593 3.85671 0.019696 -0.048535 -0.040095 17.66141 4.47593 5.44644 -0.019696 -0.048535 0.040095 7.87627 3.79720 5.50254 -0.019696 0.048535 0.040095 10.83601 3.79720 3.91282 0.019696 0.048535 -0.040095 20.47402 5.22696 6.15797 0.097060 0.029253 -0.080167 17.80853 5.22696 3.14518 -0.097060 0.029253 0.080167 8.02339 3.04617 3.20129 -0.097060 -0.029253 0.080167 10.68888 3.04617 6.21408 0.097060 -0.029253 -0.080167 20.60496 6.86581 4.35305 0.012814 0.021838 -0.007087 17.67760 6.86581 4.95010 -0.012814 0.021838 0.007087 7.89246 1.40731 5.00621 -0.012814 -0.021838 0.007087 10.81982 1.40731 4.40916 0.012814 -0.021838 -0.007087 20.12485 1.41656 9.11524 -0.008811 -0.106698 -0.006185 18.15771 1.41656 0.18791 0.008811 -0.106698 0.006185 8.37257 6.85657 0.24402 0.008811 0.106698 0.006185 10.33971 6.85657 9.17135 -0.008811 0.106698 -0.006185 20.96952 3.05748 1.39925 0.033303 0.001422 0.068684 17.31304 3.05748 7.90390 -0.033303 0.001422 -0.068684 7.52790 5.21564 7.96001 -0.033303 -0.001422 -0.068684 11.18438 5.21564 1.45536 0.033303 -0.001422 0.068684 22.53066 5.55133 4.90945 -0.036005 -0.003030 0.020276 15.75190 5.55133 4.39370 0.036005 -0.003030 -0.020276 5.96676 2.72179 4.44981 0.036005 0.003030 -0.020276 12.74552 2.72179 4.96556 -0.036005 0.003030 0.020276 3.39982 2.70871 0.16048 -0.003016 0.003559 0.017200 15.31246 2.70871 9.25489 0.003016 0.003559 -0.017200 25.09760 5.56441 9.19878 0.003016 -0.003559 -0.017200 13.18496 5.56441 0.10437 -0.003016 -0.003559 0.017200 0.66323 -0.00000 2.19344 -0.051145 -0.000000 -0.022251 18.04905 -0.00000 7.22192 0.051145 -0.000000 0.022251 9.66439 -0.00000 6.78733 0.006125 -0.000000 -0.193031 9.04789 -0.00000 2.62804 -0.006125 -0.000000 0.193031 3.58634 2.89362 6.18165 0.098541 -0.007587 0.096564 15.12594 2.89362 3.23372 -0.098541 -0.007587 -0.096564 24.91108 5.37951 3.17761 -0.098541 0.007587 -0.096564 13.37148 5.37951 6.12554 0.098541 0.007587 0.096564 19.92422 5.92953 1.46328 0.113298 -0.021619 -0.048425 18.35834 5.92953 7.83987 -0.113298 -0.021619 0.048425 8.57320 2.34360 7.89598 -0.113298 0.021619 0.048425 10.13908 2.34360 1.51939 0.113298 0.021619 -0.048425 19.34700 2.25582 6.25537 -0.011257 0.031698 0.032039 18.93556 2.25582 3.04778 0.011257 0.031698 -0.032039 9.15042 6.01731 3.10389 0.011257 -0.031698 -0.032039 9.56186 6.01731 6.31148 -0.011257 -0.031698 0.032039 3.54755 3.07169 3.23880 0.020981 0.030064 0.013451 15.16473 3.07169 6.17657 -0.020981 0.030064 -0.013451 24.94987 5.20144 6.12046 -0.020981 -0.030064 -0.013451 13.33269 5.20144 3.18269 0.020981 -0.030064 0.013451 11.99632 -0.00000 7.94112 -0.014541 -0.000000 -0.023123 6.71596 -0.00000 1.47425 0.014541 -0.000000 0.023123 1.65159 -0.00000 2.26038 0.085946 -0.000000 -0.005249 17.06069 -0.00000 7.15499 -0.085946 -0.000000 0.005249 0.35027 -0.00000 3.12211 0.146579 -0.000000 -0.065803 18.36201 -0.00000 6.29326 -0.146579 -0.000000 0.065803 10.58477 -0.00000 7.19157 0.182371 -0.000000 0.013119 8.12751 -0.00000 2.22380 -0.182371 -0.000000 -0.013119 9.05859 -0.00000 7.54477 -0.064373 -0.000000 0.126135 9.65369 -0.00000 1.87060 0.064373 -0.000000 -0.126135 4.23565 2.53963 6.86470 -0.015577 0.051395 -0.040827 14.47663 2.53963 2.55067 0.015577 0.051395 0.040827 24.26177 5.73350 2.49456 0.015577 -0.051395 0.040827 14.02079 5.73350 6.80859 -0.015577 -0.051395 -0.040827 3.02995 2.12170 5.93780 -0.062342 -0.071514 -0.052047 15.68233 2.12170 3.47757 0.062342 -0.071514 0.052047 25.46747 6.15142 3.42146 0.062342 0.071514 0.052047 12.81509 6.15142 5.88169 -0.062342 0.071514 -0.052047 20.90142 6.02653 1.30615 -0.034360 -0.028745 -0.001930 17.38113 6.02653 7.99700 0.034360 -0.028745 0.001930 7.59599 2.24660 8.05311 0.034360 0.028745 0.001930 11.11628 2.24660 1.36226 -0.034360 0.028745 -0.001930 19.72771 6.50769 2.22770 0.003629 0.015647 0.082453 18.55485 6.50769 7.07545 -0.003629 0.015647 -0.082453 8.76971 1.76544 7.13156 -0.003629 -0.015647 -0.082453 9.94257 1.76544 2.28381 0.003629 -0.015647 0.082453 20.21344 1.84919 6.05002 0.024991 -0.029107 -0.041332 18.06912 1.84919 3.25313 -0.024991 -0.029107 0.041332 8.28398 6.42394 3.30924 -0.024991 0.029107 0.041332 10.42830 6.42394 6.10613 0.024991 0.029107 -0.041332 18.93996 1.66883 6.93092 0.077068 0.071959 -0.030427 19.34260 1.66883 2.37223 -0.077068 0.071959 0.030427 9.55746 6.60430 2.42834 -0.077068 -0.071959 0.030427 9.15482 6.60430 6.98703 0.077068 -0.071959 -0.030427 3.67868 2.09806 3.15974 -0.002709 -0.036730 -0.012949 15.03360 2.09806 6.25563 0.002709 -0.036730 0.012949 24.81874 6.17506 6.19952 0.002709 0.036730 0.012949 13.46382 6.17506 3.10363 -0.002709 0.036730 -0.012949 22.28381 3.25406 2.62723 -0.024498 0.018253 -0.016837 15.99875 3.25406 6.67592 0.024498 0.018253 0.016837 6.21361 5.01906 6.73203 0.024498 -0.018253 0.016837 12.49867 5.01906 2.68334 -0.024498 -0.018253 -0.016837 12.92414 -0.00000 7.59202 0.021886 -0.000000 0.030199 5.78814 -0.00000 1.82335 -0.021886 -0.000000 -0.030199 12.02259 -0.00000 8.92133 0.029266 -0.000000 0.006363 6.68969 -0.00000 0.49404 -0.029266 -0.000000 -0.006363 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9719302327 eV energy without entropy= -688.9719302327 energy(sigma->0) = -688.97193023 d Force = 0.1094261E-01[ 0.967E-02, 0.122E-01] d Energy = 0.1085508E-01 0.875E-04 d Force =-0.2709989E+01[-0.269E+01,-0.273E+01] d Ewald =-0.5002060E+01 0.229E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010855 1 .order -0.011234 -0.012630 -0.009838 (g-gl).g = 0.772E-01 g.g = 0.653E-01 gl.gl = 0.677E-01 g(Force) = 0.622E-01 g(Stress)= 0.313E-02 ortho =-0.455E-02 gamma = 1.13979 trial = 0.21004 opt step = 0.84017 (harmonic = 0.95016) maximal distance =0.03489994 next E = -688.989641 (d E = -0.02857) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1167550E-01 (-0.1757228E+01) number of electron 560.0000001 magnetization augmentation part 35.1764062 magnetization free energy = -0.676983372310E+03 energy without entropy= -0.676983372310E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3005140E-01 (-0.4155456E-01) number of electron 560.0000001 magnetization augmentation part 35.1492512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0151 1.0151 free energy = -0.677013423713E+03 energy without entropy= -0.677013423713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.3016208E-02 (-0.1195596E-02) number of electron 560.0000001 magnetization augmentation part 35.1463586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3109 1.0664 1.5555 free energy = -0.677010407506E+03 energy without entropy= -0.677010407506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.7297989E-03 (-0.5983192E-03) number of electron 560.0000001 magnetization augmentation part 35.1463586 magnetization free energy = -0.677009677707E+03 energy without entropy= -0.677009677707E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4685 2 -35.4685 3 -35.1881 4 -35.1881 5 -35.1361 6 -35.1361 7 -35.1361 8 -35.1361 9 -39.3629 10 -39.7152 11 -39.1298 12 -39.1298 13 -38.9990 14 -38.9990 15 -38.9990 16 -38.9990 17 -95.0543 18 -95.0543 19 -95.0543 20 -95.0543 21 -94.8684 22 -94.8684 23 -94.8684 24 -94.8684 25 -93.9096 26 -93.9096 27 -93.5482 28 -93.5482 29 -93.3415 30 -93.3415 31 -93.3415 32 -93.3415 33 -74.3998 34 -74.3998 35 -74.3998 36 -74.3998 37 -74.5050 38 -74.5050 39 -74.5050 40 -74.5050 41 -74.5713 42 -74.5713 43 -74.5713 44 -74.5713 45 -74.6887 46 -74.6887 47 -74.6887 48 -74.6887 49 -74.5695 50 -74.5695 51 -74.5695 52 -74.5695 53 -74.5451 54 -74.5451 55 -74.5451 56 -74.5451 57 -74.6387 58 -74.6387 59 -74.6387 60 -74.6387 61 -74.2056 62 -74.2056 63 -74.2056 64 -74.2056 65 -76.0244 66 -76.0244 67 -75.6010 68 -75.6010 69 -75.3192 70 -75.3192 71 -75.3192 72 -75.3192 73 -74.9368 74 -74.9368 75 -74.9368 76 -74.9368 77 -75.1976 78 -75.1976 79 -75.1976 80 -75.1976 81 -75.1688 82 -75.1688 83 -75.1688 84 -75.1688 85 -75.3221 86 -75.3221 87 -39.1836 88 -39.1836 89 -39.8214 90 -39.8214 91 -38.5503 92 -38.5503 93 -39.7734 94 -39.7734 95 -38.4030 96 -38.4029 97 -38.4030 98 -38.4029 99 -38.9644 100 -38.9644 101 -38.9644 102 -38.9644 103 -38.2496 104 -38.2497 105 -38.2496 106 -38.2497 107 -38.8144 108 -38.8143 109 -38.8144 110 -38.8143 111 -38.8645 112 -38.8645 113 -38.8645 114 -38.8645 115 -38.8767 116 -38.8767 117 -38.8767 118 -38.8767 119 -38.7558 120 -38.7558 121 -38.7558 122 -38.7558 123 -38.4571 124 -38.4570 125 -38.4571 126 -38.4570 127 -38.8656 128 -38.8656 129 -39.0176 130 -39.0176 E-fermi : -0.3635 XC(G=0): -8.4855 alpha+bet : -7.6363 Fermi energy: -0.3635320222 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1867 2.00000 2 -28.1867 2.00000 3 -27.9208 2.00000 4 -27.9207 2.00000 5 -27.8647 2.00000 6 -27.8646 2.00000 7 -27.8578 2.00000 8 -27.8578 2.00000 9 -23.4869 2.00000 10 -23.4773 2.00000 11 -23.4222 2.00000 12 -23.4193 2.00000 13 -23.3002 2.00000 14 -23.2936 2.00000 15 -23.2396 2.00000 16 -23.2343 2.00000 17 -20.7321 2.00000 18 -20.7238 2.00000 19 -20.5180 2.00000 20 -20.5033 2.00000 21 -20.0199 2.00000 22 -20.0168 2.00000 23 -19.9485 2.00000 24 -19.9309 2.00000 25 -19.9280 2.00000 26 -19.9181 2.00000 27 -19.8949 2.00000 28 -19.8937 2.00000 29 -19.8729 2.00000 30 -19.8533 2.00000 31 -19.8531 2.00000 32 -19.8178 2.00000 33 -19.7981 2.00000 34 -19.7899 2.00000 35 -19.7156 2.00000 36 -19.7132 2.00000 37 -19.6150 2.00000 38 -19.6067 2.00000 39 -19.3338 2.00000 40 -19.2929 2.00000 41 -19.2575 2.00000 42 -19.2474 2.00000 43 -19.2263 2.00000 44 -19.2208 2.00000 45 -19.2165 2.00000 46 -19.1908 2.00000 47 -19.1893 2.00000 48 -19.1874 2.00000 49 -19.1621 2.00000 50 -19.1602 2.00000 51 -19.1262 2.00000 52 -19.1021 2.00000 53 -19.0752 2.00000 54 -19.0686 2.00000 55 -19.0587 2.00000 56 -19.0253 2.00000 57 -19.0242 2.00000 58 -19.0220 2.00000 59 -18.9988 2.00000 60 -18.9825 2.00000 61 -18.9430 2.00000 62 -18.9279 2.00000 63 -13.5247 2.00000 64 -13.5239 2.00000 65 -13.0742 2.00000 66 -13.0727 2.00000 67 -13.0538 2.00000 68 -13.0534 2.00000 69 -12.9346 2.00000 70 -12.9336 2.00000 71 -11.6995 2.00000 72 -11.6994 2.00000 73 -11.6874 2.00000 74 -11.6852 2.00000 75 -11.6572 2.00000 76 -11.6571 2.00000 77 -11.4591 2.00000 78 -11.4557 2.00000 79 -11.4474 2.00000 80 -11.4441 2.00000 81 -11.4256 2.00000 82 -11.4253 2.00000 83 -11.4224 2.00000 84 -11.4120 2.00000 85 -11.3993 2.00000 86 -11.3976 2.00000 87 -11.3675 2.00000 88 -11.3654 2.00000 89 -11.3576 2.00000 90 -11.3560 2.00000 91 -11.3529 2.00000 92 -11.3472 2.00000 93 -11.3358 2.00000 94 -11.3340 2.00000 95 -9.5997 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2.00000 146 -6.1110 2.00000 147 -5.9444 2.00000 148 -5.8897 2.00000 149 -5.7215 2.00000 150 -5.7153 2.00000 151 -5.5492 2.00000 152 -5.5005 2.00000 153 -5.4887 2.00000 154 -5.4561 2.00000 155 -5.1466 2.00000 156 -5.0868 2.00000 157 -5.0503 2.00000 158 -4.8728 2.00000 159 -4.8226 2.00000 160 -4.7716 2.00000 161 -4.7259 2.00000 162 -4.6443 2.00000 163 -4.6266 2.00000 164 -4.5005 2.00000 165 -4.4692 2.00000 166 -4.4322 2.00000 167 -4.3175 2.00000 168 -4.2670 2.00000 169 -4.0706 2.00000 170 -3.9780 2.00000 171 -3.7611 2.00000 172 -3.7602 2.00000 173 -3.6693 2.00000 174 -3.6526 2.00000 175 -3.6452 2.00000 176 -3.6168 2.00000 177 -3.6132 2.00000 178 -3.5424 2.00000 179 -3.5378 2.00000 180 -3.5065 2.00000 181 -3.4720 2.00000 182 -3.4227 2.00000 183 -3.3994 2.00000 184 -3.3689 2.00000 185 -3.3689 2.00000 186 -3.3647 2.00000 187 -3.3047 2.00000 188 -3.2577 2.00000 189 -3.2435 2.00000 190 -3.1896 2.00000 191 -3.1642 2.00000 192 -3.1546 2.00000 193 -3.1464 2.00000 194 -3.1353 2.00000 195 -3.1007 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5.78255 -0.00000 1.82258 -0.213379 0.000000 0.021725 12.01389 -0.00000 8.92495 0.050505 0.000000 0.137151 6.68586 -0.00000 0.49876 -0.050505 0.000000 -0.137151 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9838023762 eV energy without entropy= -688.9838023762 energy(sigma->0) = -688.98380238 d Force = 0.1073287E-01[-0.754E-02, 0.290E-01] d Energy = 0.1187214E-01-0.114E-02 d Force =-0.7928110E+01[-0.778E+01,-0.808E+01] d Ewald =-0.1477557E+02 0.685E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.2953900E-02 (-0.1013918E+00) number of electron 560.0000004 magnetization augmentation part 35.1436209 magnetization free energy = -0.677007453606E+03 energy without entropy= -0.677007453606E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1793945E-02 (-0.2438716E-02) number of electron 560.0000004 magnetization augmentation part 35.1504614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9106 0.9106 free energy = -0.677009247551E+03 energy without entropy= -0.677009247551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2880 total energy-change (2. order) : 0.1985774E-03 (-0.5521532E-04) number of electron 560.0000004 magnetization augmentation part 35.1504614 magnetization free energy = -0.677009048974E+03 energy without entropy= -0.677009048974E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4670 2 -35.4670 3 -35.1847 4 -35.1847 5 -35.1324 6 -35.1324 7 -35.1324 8 -35.1324 9 -39.3600 10 -39.7092 11 -39.1263 12 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8.1557 0.00000 324 8.1828 0.00000 325 8.2102 0.00000 326 8.2193 0.00000 327 8.2425 0.00000 328 8.2711 0.00000 329 8.2732 0.00000 330 8.4277 0.00000 331 8.4783 0.00000 332 8.4827 0.00000 333 8.5037 0.00000 334 8.5063 0.00000 335 8.5836 0.00000 336 8.5880 0.00000 337 8.6297 0.00000 338 8.6341 0.00000 339 8.6748 0.00000 340 8.6817 0.00000 341 8.7056 0.00000 342 8.7459 0.00000 343 8.7466 0.00000 344 8.7612 0.00000 345 8.8549 0.00000 346 8.8818 0.00000 347 8.8885 0.00000 348 8.8977 0.00000 349 8.9365 0.00000 350 8.9729 0.00000 351 8.9742 0.00000 352 9.0086 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.1852 2.00000 2 -28.1852 2.00000 3 -27.9174 2.00000 4 -27.9174 2.00000 5 -27.8611 2.00000 6 -27.8611 2.00000 7 -27.8542 2.00000 8 -27.8542 2.00000 9 -23.4840 2.00000 10 -23.4761 2.00000 11 -23.4211 2.00000 12 -23.4163 2.00000 13 -23.2975 2.00000 14 -23.2898 2.00000 15 -23.2357 2.00000 16 -23.2314 2.00000 17 -20.7350 2.00000 18 -20.7267 2.00000 19 -20.5127 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2.09601 3.16171 -0.000178 -0.057879 -0.012301 15.02492 2.09601 6.25999 0.000178 -0.057879 0.012301 24.80566 6.17753 6.20271 0.000178 0.057879 0.012301 13.45858 6.17753 3.10442 -0.000178 0.057879 -0.012301 22.27611 3.25135 2.62685 -0.103080 0.035522 -0.062598 15.98812 3.25135 6.68028 0.103080 0.035522 0.062598 6.20738 5.02219 6.73757 0.103080 -0.035522 0.062598 12.49538 5.02219 2.68414 -0.103080 -0.035522 -0.062598 12.91887 -0.00000 7.59894 0.170234 0.000000 -0.009351 5.78389 -0.00000 1.82276 -0.170234 0.000000 0.009351 12.01598 -0.00000 8.92408 0.047131 0.000000 0.104764 6.68678 -0.00000 0.49762 -0.047131 0.000000 -0.104764 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -688.9839147481 eV energy without entropy= -688.9839147481 energy(sigma->0) = -688.98391475 d Force = 0.2833998E-03[-0.124E-02, 0.181E-02] d Energy = 0.1123718E-03 0.171E-03 d Force = 0.1874045E+01[ 0.188E+01, 0.187E+01] d Ewald = 0.3512794E+01-0.164E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1486499E-01 (-0.3188299E+00) number of electron 560.0000000 magnetization augmentation part 35.1521195 magnetization free energy = -0.677024112546E+03 energy without entropy= -0.677024112546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.6317418E-02 (-0.8442702E-02) number of electron 560.0000000 magnetization augmentation part 35.1351285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0588 1.0588 free energy = -0.677030429964E+03 energy without entropy= -0.677030429964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.5804621E-03 (-0.2067416E-03) number of electron 560.0000000 magnetization augmentation part 35.1351285 magnetization free energy = -0.677029849502E+03 energy without entropy= -0.677029849502E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4730 2 -35.4730 3 -35.1917 4 -35.1917 5 -35.1381 6 -35.1381 7 -35.1381 8 -35.1381 9 -39.3552 10 -39.7206 11 -39.1255 12 -39.1255 13 -39.0081 14 -39.0081 15 -39.0081 16 -39.0081 17 -95.0601 18 -95.0601 19 -95.0601 20 -95.0601 21 -94.8796 22 -94.8796 23 -94.8796 24 -94.8796 25 -93.9218 26 -93.9218 27 -93.5548 28 -93.5548 29 -93.3403 30 -93.3403 31 -93.3403 32 -93.3403 33 -74.4353 34 -74.4353 35 -74.4353 36 -74.4353 37 -74.5314 38 -74.5314 39 -74.5314 40 -74.5314 41 -74.5953 42 -74.5953 43 -74.5953 44 -74.5953 45 -74.6749 46 -74.6749 47 -74.6749 48 -74.6749 49 -74.5765 50 -74.5765 51 -74.5765 52 -74.5765 53 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-.193E-09 -.222E-09 -.132E-09 0.462E-13 -.667E-13 0.199E-12 0.169E-13 -.533E-14 -.711E-14 0.128E-10 0.408E-10 0.880E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26167 -0.00000 3.95377 -0.035613 0.000000 -0.002248 5.44212 -0.00000 5.47159 0.035613 0.000000 0.002248 2.98158 -0.00000 8.89775 -0.024712 0.000000 -0.012022 15.72222 -0.00000 0.52761 0.024712 0.000000 0.012022 22.63075 5.08227 7.94488 0.003212 -0.003522 -0.018894 15.63570 5.08227 1.36568 -0.003212 -0.003522 0.018894 5.85437 3.19157 1.42308 -0.003212 0.003522 0.018894 12.84942 3.19157 8.00228 0.003212 0.003522 -0.018894 9.35190 -0.00000 4.71268 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.46124 4.13692 4.74138 -0.000000 0.000000 0.000000 14.24256 4.13692 4.68398 -0.000000 0.000000 0.000000 19.35047 4.12340 2.26233 -0.025024 -0.075435 -0.010279 18.91597 4.12340 7.04823 0.025024 -0.075435 0.010279 9.13465 4.15044 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-0.017106 8.74485 1.76829 7.12214 -0.013988 0.017876 -0.017106 9.95894 1.76829 2.30322 0.013988 0.017876 0.017106 20.20441 1.84624 6.04077 -0.033670 0.012460 -0.031061 18.06203 1.84624 3.26979 0.033670 0.012460 0.031061 8.28070 6.42760 3.32719 0.033670 -0.012460 0.031061 10.42309 6.42760 6.09817 -0.033670 -0.012460 -0.031061 18.95706 1.66144 6.95412 0.038042 0.046026 -0.011938 19.30938 1.66144 2.35644 -0.038042 0.046026 0.011938 9.52806 6.61240 2.41384 -0.038042 -0.046026 0.011938 9.17574 6.61240 7.01152 0.038042 -0.046026 -0.011938 3.67868 2.09403 3.16253 -0.001209 -0.009321 -0.003826 15.02511 2.09403 6.26283 0.001209 -0.009321 0.003826 24.80644 6.17981 6.20543 0.001209 0.009321 0.003826 13.46001 6.17981 3.10513 -0.001209 0.009321 -0.003826 22.27737 3.25040 2.62668 -0.020666 0.021664 -0.016124 15.98907 3.25040 6.68387 0.020666 0.021664 0.016124 6.20775 5.02344 6.74127 0.020666 -0.021664 0.016124 12.49605 5.02344 2.68409 -0.020666 -0.021664 -0.016124 12.92288 -0.00000 7.60264 0.077155 0.000000 0.006362 5.78092 -0.00000 1.82272 -0.077155 0.000000 -0.006362 12.01722 -0.00000 8.92698 0.029320 0.000000 0.068279 6.68657 -0.00000 0.49838 -0.029320 0.000000 -0.068279 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0009210124 eV energy without entropy= -689.0009210124 energy(sigma->0) = -689.00092101 d Force = 0.1747136E-01[ 0.101E-01, 0.249E-01] d Energy = 0.1700626E-01 0.465E-03 d Force = 0.2761116E+01[ 0.278E+01, 0.275E+01] d Ewald =-0.9610780E+00 0.372E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017006 1 .order -0.017372 -0.024703 -0.010041 (g-gl).g = 0.566E-01 g.g = 0.774E-01 gl.gl = 0.653E-01 g(Force) = 0.742E-01 g(Stress)= 0.319E-02 ortho = 0.387E-02 gamma = 0.86732 trial = 0.30584 opt step = 0.51530 (harmonic = 0.51530) maximal distance =0.02224775 next E = -689.004725 (d E = -0.02081) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.2350999E-02 (-0.1456367E+00) number of electron 559.9999997 magnetization augmentation part 35.1348655 magnetization free energy = -0.677032780963E+03 energy without entropy= -0.677032780963E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2400335E-02 (-0.3636538E-02) number of electron 559.9999997 magnetization augmentation part 35.1242555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1616 1.1616 free energy = -0.677035181298E+03 energy without entropy= -0.677035181298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3552 total energy-change (2. order) : 0.2378783E-03 (-0.1190332E-03) number of electron 559.9999997 magnetization augmentation part 35.1242555 magnetization free energy = -0.677034943420E+03 energy without entropy= -0.677034943420E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4717 2 -35.4717 3 -35.1931 4 -35.1931 5 -35.1357 6 -35.1357 7 -35.1357 8 -35.1357 9 -39.3426 10 -39.7337 11 -39.1194 12 -39.1194 13 -39.0206 14 -39.0206 15 -39.0206 16 -39.0206 17 -95.0594 18 -95.0594 19 -95.0594 20 -95.0594 21 -94.8898 22 -94.8898 23 -94.8898 24 -94.8898 25 -93.9297 26 -93.9297 27 -93.5609 28 -93.5609 29 -93.3344 30 -93.3344 31 -93.3344 32 -93.3344 33 -74.4573 34 -74.4573 35 -74.4573 36 -74.4573 37 -74.5420 38 -74.5420 39 -74.5420 40 -74.5420 41 -74.6096 42 -74.6096 43 -74.6096 44 -74.6096 45 -74.6687 46 -74.6687 47 -74.6687 48 -74.6687 49 -74.5878 50 -74.5878 51 -74.5878 52 -74.5878 53 -74.5558 54 -74.5558 55 -74.5558 56 -74.5558 57 -74.5959 58 -74.5959 59 -74.5959 60 -74.5959 61 -74.1800 62 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-9.1730 2.00000 100 -9.0853 2.00000 101 -8.9475 2.00000 102 -8.8802 2.00000 103 -8.5321 2.00000 104 -8.5081 2.00000 105 -8.3180 2.00000 106 -8.2921 2.00000 107 -7.9601 2.00000 108 -7.9567 2.00000 109 -7.9385 2.00000 110 -7.8868 2.00000 111 -7.7868 2.00000 112 -7.7810 2.00000 113 -7.7209 2.00000 114 -7.7132 2.00000 115 -7.6750 2.00000 116 -7.6557 2.00000 117 -7.6371 2.00000 118 -7.6297 2.00000 119 -7.5909 2.00000 120 -7.5811 2.00000 121 -7.5303 2.00000 122 -7.4834 2.00000 123 -7.4223 2.00000 124 -7.3487 2.00000 125 -7.2285 2.00000 126 -7.1569 2.00000 127 -7.1232 2.00000 128 -7.1210 2.00000 129 -6.8348 2.00000 130 -6.8272 2.00000 131 -6.8193 2.00000 132 -6.7878 2.00000 133 -6.7067 2.00000 134 -6.7040 2.00000 135 -6.6362 2.00000 136 -6.6190 2.00000 137 -6.5780 2.00000 138 -6.5469 2.00000 139 -6.4272 2.00000 140 -6.4111 2.00000 141 -6.3884 2.00000 142 -6.3780 2.00000 143 -6.2884 2.00000 144 -6.2879 2.00000 145 -6.1486 2.00000 146 -6.1102 2.00000 147 -5.9364 2.00000 148 -5.9023 2.00000 149 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-.994E-11 -.126E-10 0.494E-11 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26198 -0.00000 3.95463 -0.040133 -0.000000 -0.001692 5.44253 -0.00000 5.47323 0.040133 -0.000000 0.001692 2.98119 -0.00000 8.89961 -0.024309 -0.000000 -0.013224 15.72331 -0.00000 0.52825 0.024309 -0.000000 0.013224 22.63257 5.08302 7.94553 0.005074 -0.004429 -0.015940 15.63539 5.08302 1.36738 -0.005074 -0.004429 0.015940 5.85366 3.19103 1.42485 -0.005074 0.004429 0.015940 12.85084 3.19103 8.00301 0.005074 0.004429 -0.015940 9.35225 -0.00000 4.71393 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.46139 4.13702 4.74267 -0.000000 -0.000000 -0.000000 14.24311 4.13702 4.68519 -0.000000 -0.000000 -0.000000 19.35179 4.12300 2.26292 -0.020273 -0.067492 -0.007894 18.91617 4.12300 7.04998 0.020273 -0.067492 0.007894 9.13444 4.15104 7.10746 0.020273 0.067492 0.007894 9.57006 4.15104 2.32040 -0.020273 0.067492 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-0.015966 12.01807 -0.00000 8.92896 0.017756 -0.000000 0.042916 6.68643 -0.00000 0.49890 -0.017756 -0.000000 -0.042916 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0034200131 eV energy without entropy= -689.0034200131 energy(sigma->0) = -689.00342001 d Force = 0.3252328E-02[-0.384E-03, 0.689E-02] d Energy = 0.2499001E-02 0.753E-03 d Force = 0.1908396E+01[ 0.192E+01, 0.190E+01] d Ewald =-0.6357770E+00 0.254E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2039331E-02 (-0.4259208E+00) number of electron 559.9999993 magnetization augmentation part 35.1261551 magnetization free energy = -0.677037220629E+03 energy without entropy= -0.677037220629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.8612894E-02 (-0.1018214E-01) number of electron 559.9999993 magnetization augmentation part 35.1208794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0423 1.0423 free energy = -0.677045833523E+03 energy without entropy= -0.677045833523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4864 total energy-change (2. order) : 0.7940101E-03 (-0.2207991E-03) number of electron 559.9999993 magnetization augmentation part 35.1208794 magnetization free energy = -0.677045039513E+03 energy without entropy= -0.677045039513E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4764 2 -35.4764 3 -35.1977 4 -35.1977 5 -35.1332 6 -35.1332 7 -35.1332 8 -35.1332 9 -39.3398 10 -39.7521 11 -39.1237 12 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-38.4538 96 -38.4538 97 -38.4538 98 -38.4538 99 -38.9820 100 -38.9820 101 -38.9820 102 -38.9820 103 -38.2111 104 -38.2112 105 -38.2111 106 -38.2112 107 -38.7901 108 -38.7901 109 -38.7901 110 -38.7901 111 -38.9012 112 -38.9012 113 -38.9012 114 -38.9012 115 -38.9227 116 -38.9227 117 -38.9227 118 -38.9227 119 -38.7277 120 -38.7277 121 -38.7277 122 -38.7277 123 -38.3836 124 -38.3835 125 -38.3836 126 -38.3835 127 -38.7785 128 -38.7785 129 -38.9697 130 -38.9697 E-fermi : -0.3728 XC(G=0): -8.4829 alpha+bet : -7.6297 Fermi energy: -0.3728463186 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.1937 2.00000 2 -28.1937 2.00000 3 -27.9299 2.00000 4 -27.9298 2.00000 5 -27.8616 2.00000 6 -27.8615 2.00000 7 -27.8548 2.00000 8 -27.8548 2.00000 9 -23.4870 2.00000 10 -23.4777 2.00000 11 -23.4218 2.00000 12 -23.4190 2.00000 13 -23.2846 2.00000 14 -23.2778 2.00000 15 -23.2229 2.00000 16 -23.2176 2.00000 17 -20.7223 2.00000 18 -20.7140 2.00000 19 -20.3766 2.00000 20 -20.3614 2.00000 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0.597E+02 0.149E-05 -.183E+02 -.666E+02 0.135E-11 0.211E+02 0.696E+01 0.000E+00 -.278E+01 -.826E-02 -.163E-06 -.409E-03 0.781E+01 -.892E-06 -.809E+02 -.786E+01 -.148E-11 0.890E+02 0.311E-01 0.000E+00 -.813E+01 0.744E-02 0.175E-06 0.464E-02 -.781E+01 0.892E-06 0.809E+02 0.786E+01 0.221E-11 -.890E+02 -.311E-01 0.000E+00 0.813E+01 -.744E-02 -.175E-06 -.464E-02 ----------------------------------------------------------------------------------------------- -.182E-09 -.702E-10 0.214E-09 0.284E-12 -.369E-13 -.171E-12 0.266E-14 0.999E-14 0.178E-13 0.409E-11 -.407E-10 -.880E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.26080 -0.00000 3.95504 -0.037190 0.000000 -0.003646 5.44321 -0.00000 5.47517 0.037190 0.000000 0.003646 2.97962 -0.00000 8.90159 -0.022939 0.000000 -0.017166 15.72440 -0.00000 0.52862 0.022939 0.000000 0.017166 22.63364 5.08284 7.94478 -0.006632 -0.007948 -0.010316 15.63390 5.08284 1.36929 0.006632 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2.09061 3.16363 -0.002147 0.036574 0.005157 15.02430 2.09061 6.26658 0.002147 0.036574 -0.005157 24.80606 6.18179 6.20851 0.002147 -0.036574 -0.005157 13.46148 6.18179 3.10556 -0.002147 -0.036574 0.005157 22.27874 3.24824 2.62550 0.057563 0.007563 0.030617 15.98880 3.24824 6.68857 -0.057563 0.007563 -0.030617 6.20704 5.02417 6.74664 -0.057563 -0.007563 -0.030617 12.49698 5.02417 2.68357 0.057563 -0.007563 0.030617 12.92879 -0.00000 7.60819 -0.077028 0.000000 0.029723 5.77522 -0.00000 1.82202 0.077028 0.000000 -0.029723 12.01849 -0.00000 8.93162 -0.004520 0.000000 -0.046900 6.68553 -0.00000 0.49859 0.004520 0.000000 0.046900 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0151540708 eV energy without entropy= -689.0151540708 energy(sigma->0) = -689.01515407 d Force = 0.1192096E-01[ 0.550E-02, 0.183E-01] d Energy = 0.1173406E-01 0.187E-03 d Force = 0.5911599E+00[ 0.598E+00, 0.584E+00] d Ewald =-0.7214754E+00 0.131E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011734 1 .order -0.012025 -0.018637 -0.005413 (g-gl).g = 0.679E-01 g.g = 0.558E-01 gl.gl = 0.774E-01 g(Force) = 0.544E-01 g(Stress)= 0.144E-02 ortho =-0.252E-02 gamma = 0.87710 trial = 0.34773 opt step = 0.49006 (harmonic = 0.49006) maximal distance =0.02064079 next E = -689.016553 (d E = -0.01313) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.1839351E-02 (-0.6868309E-01) number of electron 559.9999992 magnetization augmentation part 35.1215865 magnetization free energy = -0.677043994172E+03 energy without entropy= -0.677043994172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1168143E-02 (-0.1504009E-02) number of electron 559.9999992 magnetization augmentation part 35.1192577 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1293 1.1293 free energy = -0.677045162315E+03 energy without entropy= -0.677045162315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1146908E-03 (-0.4511288E-04) number of electron 559.9999992 magnetization augmentation part 35.1192577 magnetization free energy = -0.677045047625E+03 energy without entropy= -0.677045047625E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4840 2 -35.4840 3 -35.2040 4 -35.2040 5 -35.1316 6 -35.1316 7 -35.1316 8 -35.1316 9 -39.3385 10 -39.7671 11 -39.1299 12 -39.1299 13 -39.0088 14 -39.0088 15 -39.0088 16 -39.0088 17 -95.0540 18 -95.0540 19 -95.0540 20 -95.0540 21 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-38.1965 105 -38.1964 106 -38.1965 107 -38.7794 108 -38.7794 109 -38.7794 110 -38.7794 111 -38.9099 112 -38.9099 113 -38.9099 114 -38.9099 115 -38.9261 116 -38.9261 117 -38.9261 118 -38.9261 119 -38.7277 120 -38.7277 121 -38.7277 122 -38.7277 123 -38.3823 124 -38.3823 125 -38.3823 126 -38.3823 127 -38.7672 128 -38.7672 129 -38.9644 130 -38.9644 E-fermi : -0.3775 XC(G=0): -8.4826 alpha+bet : -7.6292 Fermi energy: -0.3775182841 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2010 2.00000 2 -28.2010 2.00000 3 -27.9362 2.00000 4 -27.9361 2.00000 5 -27.8600 2.00000 6 -27.8600 2.00000 7 -27.8533 2.00000 8 -27.8533 2.00000 9 -23.4837 2.00000 10 -23.4743 2.00000 11 -23.4186 2.00000 12 -23.4159 2.00000 13 -23.2846 2.00000 14 -23.2778 2.00000 15 -23.2231 2.00000 16 -23.2177 2.00000 17 -20.7234 2.00000 18 -20.7151 2.00000 19 -20.3538 2.00000 20 -20.3386 2.00000 21 -20.0265 2.00000 22 -20.0233 2.00000 23 -19.9876 2.00000 24 -19.9706 2.00000 25 -19.9538 2.00000 26 -19.9462 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-0.002807 2.11783 -0.00000 5.85223 0.004214 0.000000 -0.033672 16.58599 -0.00000 3.57894 -0.004214 -0.000000 0.033672 22.94023 6.46435 1.19598 0.030705 0.004218 -0.017471 15.32715 6.46435 8.11857 -0.030705 0.004218 0.017471 5.54537 1.80737 8.17688 -0.030705 -0.004218 0.017471 13.15845 1.80737 1.25429 0.030705 -0.004218 -0.017471 20.16956 3.81234 8.62870 -0.001708 -0.091852 0.085419 18.09782 3.81234 0.68585 0.001708 -0.091852 -0.085419 8.31604 4.45938 0.74416 0.001708 0.091852 -0.085419 10.38778 4.45938 8.68701 -0.001708 0.091852 0.085419 20.61529 4.45563 3.86676 -0.025815 0.041342 0.005546 17.65208 4.45563 5.44779 0.025815 0.041342 -0.005546 7.87031 3.81610 5.50610 0.025815 -0.041342 -0.005546 10.83351 3.81610 3.92507 -0.025815 -0.041342 0.005546 20.46904 5.21649 6.16921 -0.035708 -0.008052 -0.065036 17.79833 5.21649 3.14534 0.035708 -0.008052 0.065036 8.01656 3.05524 3.20365 0.035708 0.008052 0.065036 10.68726 3.05524 6.22752 -0.035708 0.008052 -0.065036 20.59246 6.85254 4.35939 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5.55459 0.09929 -0.012120 0.011651 -0.033440 0.68377 -0.00000 2.20003 0.008932 0.000000 -0.037606 18.02005 -0.00000 7.23114 -0.008932 0.000000 0.037606 9.67595 -0.00000 6.78530 0.280808 0.000000 0.210620 9.02787 -0.00000 2.64587 -0.280808 -0.000000 -0.210620 3.58321 2.89092 6.18981 -0.011248 0.061088 -0.032120 15.12061 2.89092 3.24136 0.011248 0.061088 0.032120 24.90239 5.38081 3.18305 0.011248 -0.061088 0.032120 13.36499 5.38081 6.13150 -0.011248 -0.061088 -0.032120 19.92543 5.93832 1.47559 0.096523 -0.027460 0.031204 18.34194 5.93832 7.83896 -0.096523 -0.027460 -0.031204 8.56017 2.33341 7.89727 -0.096523 0.027460 -0.031204 10.14365 2.33341 1.53390 0.096523 0.027460 0.031204 19.34488 2.24616 6.27520 0.018165 0.059082 0.005164 18.92249 2.24616 3.03935 -0.018165 0.059082 -0.005164 9.14071 6.02557 3.09766 -0.018165 -0.059082 -0.005164 9.56311 6.02557 6.33351 0.018165 -0.059082 0.005164 3.54913 3.06490 3.24731 -0.081337 -0.020684 -0.064061 15.15468 3.06490 6.18386 0.081337 -0.020684 0.064061 24.93646 5.20682 6.12555 0.081337 0.020684 0.064061 13.33091 5.20682 3.18900 -0.081337 0.020684 -0.064061 11.99453 -0.00000 7.95013 0.145250 -0.000000 0.076851 6.70929 -0.00000 1.48104 -0.145250 0.000000 -0.076851 1.67440 -0.00000 2.23928 0.052432 0.000000 -0.049872 17.02942 -0.00000 7.19190 -0.052432 -0.000000 0.049872 0.41226 -0.00000 3.14114 0.081034 -0.000000 -0.060725 18.29156 -0.00000 6.29003 -0.081034 0.000000 0.060725 10.61050 -0.00000 7.19591 -0.237659 0.000000 -0.198719 8.09332 -0.00000 2.23526 0.237659 -0.000000 0.198719 9.08039 -0.00000 7.55700 0.057299 0.000000 -0.074518 9.62343 -0.00000 1.87417 -0.057299 -0.000000 0.074518 4.22718 2.54240 6.87383 0.070771 -0.026723 0.065091 14.47664 2.54240 2.55734 -0.070771 -0.026723 -0.065091 24.25842 5.72933 2.49903 -0.070771 0.026723 -0.065091 14.00896 5.72933 6.81552 0.070771 0.026723 0.065091 3.02186 2.12179 5.94633 -0.025214 -0.059902 -0.035338 15.68196 2.12179 3.48484 0.025214 -0.059902 0.035338 25.46373 6.14993 3.42653 0.025214 0.059902 0.035338 12.80364 6.14993 5.88802 -0.025214 0.059902 -0.035338 20.90119 6.02225 1.30353 -0.025798 -0.020909 -0.007573 17.36619 6.02225 8.01102 0.025798 -0.020909 0.007573 7.58441 2.24948 8.06933 0.025798 0.020909 0.007573 11.11941 2.24948 1.36184 -0.025798 0.020909 -0.007573 19.75686 6.50118 2.25985 0.013491 0.000007 0.022936 18.51051 6.50118 7.05470 -0.013491 0.000007 -0.022936 8.72874 1.77055 7.11302 -0.013491 -0.000007 -0.022936 9.97508 1.77055 2.31816 0.013491 -0.000007 0.022936 20.20310 1.84397 6.03148 0.043576 -0.008220 -0.054436 18.06427 1.84397 3.28307 -0.043576 -0.008220 0.054436 8.28250 6.42775 3.34138 -0.043576 0.008220 0.054436 10.42132 6.42775 6.08979 0.043576 0.008220 -0.054436 18.97800 1.65751 6.96961 0.016916 0.026598 -0.008216 19.28938 1.65751 2.34494 -0.016916 0.026598 0.008216 9.50760 6.61422 2.40325 -0.016916 -0.026598 0.008216 9.19622 6.61422 7.02792 0.016916 -0.026598 -0.008216 3.67990 2.08977 3.16386 -0.002475 0.041751 0.006577 15.02392 2.08977 6.26732 0.002475 0.041751 -0.006577 24.80569 6.18196 6.20901 0.002475 -0.041751 -0.006577 13.46168 6.18196 3.10554 -0.002475 -0.041751 0.006577 22.27895 3.24762 2.62506 0.064880 0.006017 0.036475 15.98843 3.24762 6.68949 -0.064880 0.006017 -0.036475 6.20665 5.02411 6.74780 -0.064880 -0.006017 -0.036475 12.49717 5.02411 2.68337 0.064880 -0.006017 0.036475 12.93009 -0.00000 7.60942 -0.114943 0.000000 0.035499 5.77373 -0.00000 1.82175 0.114943 -0.000000 -0.035499 12.01866 -0.00000 8.93271 -0.013723 0.000000 -0.084028 6.68516 -0.00000 0.49846 0.013723 0.000000 0.084028 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0158338468 eV energy without entropy= -689.0158338468 energy(sigma->0) = -689.01583385 d Force = 0.1207098E-02[ 0.165E-03, 0.225E-02] d Energy = 0.6797759E-03 0.527E-03 d Force = 0.2464792E+00[ 0.248E+00, 0.245E+00] d Ewald =-0.2898220E+00 0.536E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2918326E-02 (-0.4560006E+00) number of electron 559.9999991 magnetization augmentation part 35.1193352 magnetization free energy = -0.677042243990E+03 energy without entropy= -0.677042243990E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.9059157E-02 (-0.1044427E-01) number of electron 559.9999991 magnetization augmentation part 35.1312285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9620 0.9620 free energy = -0.677051303146E+03 energy without entropy= -0.677051303146E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4672 total energy-change (2. order) : 0.6687803E-03 (-0.2035845E-03) number of electron 559.9999991 magnetization augmentation part 35.1312285 magnetization free energy = -0.677050634366E+03 energy without entropy= -0.677050634366E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4842 2 -35.4842 3 -35.1993 4 -35.1993 5 -35.1246 6 -35.1246 7 -35.1246 8 -35.1246 9 -39.3376 10 -39.7699 11 -39.1307 12 -39.1307 13 -38.9981 14 -38.9981 15 -38.9981 16 -38.9981 17 -95.0483 18 -95.0483 19 -95.0483 20 -95.0483 21 -94.8953 22 -94.8953 23 -94.8953 24 -94.8953 25 -93.9473 26 -93.9473 27 -93.5622 28 -93.5622 29 -93.3352 30 -93.3352 31 -93.3352 32 -93.3352 33 -74.4356 34 -74.4356 35 -74.4356 36 -74.4356 37 -74.5162 38 -74.5162 39 -74.5162 40 -74.5162 41 -74.5528 42 -74.5528 43 -74.5528 44 -74.5528 45 -74.6875 46 -74.6875 47 -74.6875 48 -74.6875 49 -74.6004 50 -74.6004 51 -74.6004 52 -74.6004 53 -74.5558 54 -74.5558 55 -74.5558 56 -74.5558 57 -74.6301 58 -74.6301 59 -74.6301 60 -74.6301 61 -74.2132 62 -74.2133 63 -74.2132 64 -74.2133 65 -75.9920 66 -75.9920 67 -75.4728 68 -75.4728 69 -75.3162 70 -75.3162 71 -75.3162 72 -75.3162 73 -74.8993 74 -74.8993 75 -74.8993 76 -74.8993 77 -75.2302 78 -75.2302 79 -75.2302 80 -75.2302 81 -75.1646 82 -75.1646 83 -75.1646 84 -75.1646 85 -75.3359 86 -75.3359 87 -39.2083 88 -39.2083 89 -39.7897 90 -39.7897 91 -38.2816 92 -38.2816 93 -39.6269 94 -39.6269 95 -38.4243 96 -38.4243 97 -38.4243 98 -38.4243 99 -38.9943 100 -38.9943 101 -38.9943 102 -38.9943 103 -38.1938 104 -38.1939 105 -38.1938 106 -38.1939 107 -38.7797 108 -38.7797 109 -38.7797 110 -38.7797 111 -38.9150 112 -38.9150 113 -38.9150 114 -38.9150 115 -38.9265 116 -38.9265 117 -38.9265 118 -38.9265 119 -38.7460 120 -38.7460 121 -38.7460 122 -38.7460 123 -38.4156 124 -38.4156 125 -38.4156 126 -38.4156 127 -38.7815 128 -38.7815 129 -38.9762 130 -38.9762 E-fermi : -0.3709 XC(G=0): -8.4840 alpha+bet : -7.6329 Fermi energy: -0.3708641187 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2014 2.00000 2 -28.2014 2.00000 3 -27.9320 2.00000 4 -27.9320 2.00000 5 -27.8536 2.00000 6 -27.8536 2.00000 7 -27.8469 2.00000 8 -27.8469 2.00000 9 -23.4828 2.00000 10 -23.4735 2.00000 11 -23.4177 2.00000 12 -23.4150 2.00000 13 -23.2934 2.00000 14 -23.2867 2.00000 15 -23.2322 2.00000 16 -23.2269 2.00000 17 -20.7206 2.00000 18 -20.7123 2.00000 19 -20.3654 2.00000 20 -20.3503 2.00000 21 -20.0206 2.00000 22 -20.0173 2.00000 23 -19.9910 2.00000 24 -19.9751 2.00000 25 -19.9402 2.00000 26 -19.9330 2.00000 27 -19.9033 2.00000 28 -19.8960 2.00000 29 -19.8436 2.00000 30 -19.8413 2.00000 31 -19.8333 2.00000 32 -19.8265 2.00000 33 -19.7875 2.00000 34 -19.7818 2.00000 35 -19.6706 2.00000 36 -19.6682 2.00000 37 -19.5494 2.00000 38 -19.5415 2.00000 39 -19.3321 2.00000 40 -19.2959 2.00000 41 -19.2623 2.00000 42 -19.2511 2.00000 43 -19.2225 2.00000 44 -19.2064 2.00000 45 -19.1949 2.00000 46 -19.1949 2.00000 47 -19.1925 2.00000 48 -19.1738 2.00000 49 -19.1590 2.00000 50 -19.1527 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2.00000 151 -5.5735 2.00000 152 -5.4913 2.00000 153 -5.4722 2.00000 154 -5.4710 2.00000 155 -5.1302 2.00000 156 -5.0607 2.00000 157 -5.0467 2.00000 158 -4.8679 2.00000 159 -4.8332 2.00000 160 -4.7847 2.00000 161 -4.7594 2.00000 162 -4.6382 2.00000 163 -4.6120 2.00000 164 -4.5140 2.00000 165 -4.4513 2.00000 166 -4.4021 2.00000 167 -4.2650 2.00000 168 -4.2480 2.00000 169 -4.0516 2.00000 170 -3.9385 2.00000 171 -3.7643 2.00000 172 -3.7534 2.00000 173 -3.6574 2.00000 174 -3.6532 2.00000 175 -3.6362 2.00000 176 -3.6208 2.00000 177 -3.6166 2.00000 178 -3.5453 2.00000 179 -3.5452 2.00000 180 -3.5147 2.00000 181 -3.4746 2.00000 182 -3.4392 2.00000 183 -3.3978 2.00000 184 -3.3746 2.00000 185 -3.3679 2.00000 186 -3.3608 2.00000 187 -3.3026 2.00000 188 -3.2505 2.00000 189 -3.2435 2.00000 190 -3.1879 2.00000 191 -3.1648 2.00000 192 -3.1623 2.00000 193 -3.1578 2.00000 194 -3.1274 2.00000 195 -3.1026 2.00000 196 -3.0319 2.00000 197 -3.0087 2.00000 198 -3.0040 2.00000 199 -2.9782 2.00000 200 -2.9520 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0.017836 19.92794 5.93699 1.47764 0.075853 -0.053565 -0.002170 18.33736 5.93699 7.83265 -0.075853 -0.053565 0.002170 8.55584 2.33097 7.89203 -0.075853 0.053565 0.002170 10.14643 2.33097 1.53702 0.075853 0.053565 -0.002170 19.34659 2.24507 6.27503 -0.007231 0.034317 0.012054 18.91872 2.24507 3.03526 0.007231 0.034317 -0.012054 9.13720 6.02289 3.09464 0.007231 -0.034317 -0.012054 9.56507 6.02289 6.33441 -0.007231 -0.034317 0.012054 3.54781 3.06197 3.24609 0.008134 0.011087 -0.000462 15.15446 3.06197 6.18297 -0.008134 0.011087 0.000462 24.93598 5.20599 6.12358 -0.008134 -0.011087 0.000462 13.32933 5.20599 3.18671 0.008134 -0.011087 -0.000462 11.99574 -0.00000 7.94857 0.103047 -0.000000 0.051507 6.70653 -0.00000 1.48048 -0.103047 -0.000000 -0.051507 1.67871 -0.00000 2.23288 0.121723 -0.000000 -0.065768 17.02356 -0.00000 7.19618 -0.121723 -0.000000 0.065768 0.42714 -0.00000 3.14204 0.056548 -0.000000 -0.065724 18.27513 -0.00000 6.28701 -0.056548 -0.000000 0.065724 10.61304 -0.00000 7.18876 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1.77112 2.32368 0.021373 -0.010344 0.037332 20.20165 1.84230 6.02259 0.057861 -0.008910 -0.057838 18.06365 1.84230 3.28771 -0.057861 -0.008910 0.057838 8.28213 6.42566 3.34709 -0.057861 0.008910 0.057838 10.42014 6.42566 6.08197 0.057861 0.008910 -0.057838 18.98639 1.65578 6.97261 0.016469 0.026618 -0.019458 19.27892 1.65578 2.33769 -0.016469 0.026618 0.019458 9.49740 6.61218 2.39707 -0.016469 -0.026618 0.019458 9.20487 6.61218 7.03199 0.016469 -0.026618 -0.019458 3.68000 2.08802 3.16318 -0.003601 0.003330 -0.000289 15.02227 2.08802 6.26588 0.003601 0.003330 0.000289 24.80379 6.17994 6.20650 0.003601 -0.003330 0.000289 13.46152 6.17994 3.10379 -0.003601 -0.003330 -0.000289 22.27977 3.24543 2.62258 -0.019231 0.019562 -0.010883 15.98553 3.24543 6.68772 0.019231 0.019562 0.010883 6.20402 5.02253 6.74710 0.019231 -0.019562 0.010883 12.49825 5.02253 2.68196 -0.019231 -0.019562 -0.010883 12.93017 -0.00000 7.60953 -0.057737 -0.000000 0.020699 5.77210 -0.00000 1.81952 0.057737 -0.000000 -0.020699 12.01795 -0.00000 8.92990 -0.011171 -0.000000 -0.031522 6.68432 -0.00000 0.49916 0.011171 -0.000000 0.031522 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0323321259 eV energy without entropy= -689.0323321259 energy(sigma->0) = -689.03233213 d Force = 0.1546997E-01[ 0.107E-01, 0.203E-01] d Energy = 0.1649828E-01-0.103E-02 d Force =-0.7167768E+01[-0.716E+01,-0.718E+01] d Ewald =-0.3487111E+01-0.368E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016498 1 .order -0.016430 -0.021272 -0.011588 (g-gl).g = 0.485E-01 g.g = 0.568E-01 gl.gl = 0.558E-01 g(Force) = 0.529E-01 g(Stress)= 0.384E-02 ortho =-0.245E-03 gamma = 0.86859 trial = 0.37620 opt step = 0.82639 (harmonic = 0.82639) maximal distance =0.03346289 next E = -689.039198 (d E = -0.02336) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1778961E-01 (-0.6479759E+00) number of electron 559.9999990 magnetization augmentation part 35.1357973 magnetization free energy = -0.677033513535E+03 energy without entropy= -0.677033513535E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1232576E-01 (-0.1440961E-01) number of electron 559.9999990 magnetization augmentation part 35.1488481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9960 0.9960 free energy = -0.677045839298E+03 energy without entropy= -0.677045839298E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8919149E-03 (-0.3220067E-03) number of electron 559.9999990 magnetization augmentation part 35.1488481 magnetization free energy = -0.677044947383E+03 energy without entropy= -0.677044947383E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4900 2 -35.4900 3 -35.1942 4 -35.1942 5 -35.1202 6 -35.1202 7 -35.1202 8 -35.1202 9 -39.3416 10 -39.7684 11 -39.1329 12 -39.1329 13 -38.9874 14 -38.9874 15 -38.9874 16 -38.9874 17 -95.0476 18 -95.0476 19 -95.0476 20 -95.0476 21 -94.8864 22 -94.8863 23 -94.8864 24 -94.8863 25 -93.9454 26 -93.9454 27 -93.5630 28 -93.5630 29 -93.3359 30 -93.3359 31 -93.3359 32 -93.3359 33 -74.4250 34 -74.4250 35 -74.4250 36 -74.4250 37 -74.5044 38 -74.5044 39 -74.5044 40 -74.5044 41 -74.5444 42 -74.5444 43 -74.5444 44 -74.5444 45 -74.6912 46 -74.6912 47 -74.6912 48 -74.6912 49 -74.5824 50 -74.5824 51 -74.5824 52 -74.5824 53 -74.5544 54 -74.5544 55 -74.5544 56 -74.5544 57 -74.6452 58 -74.6452 59 -74.6452 60 -74.6452 61 -74.2172 62 -74.2172 63 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0.00000 303 7.4550 0.00000 304 7.5440 0.00000 305 7.5816 0.00000 306 7.6002 0.00000 307 7.6349 0.00000 308 7.6748 0.00000 309 7.7012 0.00000 310 7.7527 0.00000 311 7.7916 0.00000 312 7.8105 0.00000 313 7.8289 0.00000 314 7.8859 0.00000 315 7.9429 0.00000 316 7.9578 0.00000 317 7.9806 0.00000 318 7.9961 0.00000 319 8.0059 0.00000 320 8.0184 0.00000 321 8.0266 0.00000 322 8.0352 0.00000 323 8.1604 0.00000 324 8.1911 0.00000 325 8.2006 0.00000 326 8.2126 0.00000 327 8.2453 0.00000 328 8.2642 0.00000 329 8.2690 0.00000 330 8.4249 0.00000 331 8.4749 0.00000 332 8.4946 0.00000 333 8.5024 0.00000 334 8.5074 0.00000 335 8.5818 0.00000 336 8.5824 0.00000 337 8.6141 0.00000 338 8.6207 0.00000 339 8.6417 0.00000 340 8.6647 0.00000 341 8.7174 0.00000 342 8.7362 0.00000 343 8.7434 0.00000 344 8.7442 0.00000 345 8.8519 0.00000 346 8.8582 0.00000 347 8.8739 0.00000 348 8.8759 0.00000 349 8.9172 0.00000 350 8.9333 0.00000 351 8.9552 0.00000 352 9.0207 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. 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-0.007651 -0.000000 0.031508 6.68332 -0.00000 0.49999 0.007651 -0.000000 -0.031508 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0396970286 eV energy without entropy= -689.0396970286 energy(sigma->0) = -689.03969703 d Force = 0.6121459E-02[-0.507E-03, 0.127E-01] d Energy = 0.7364903E-02-0.124E-02 d Force =-0.8550728E+01[-0.854E+01,-0.857E+01] d Ewald =-0.4133865E+01-0.442E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2836188E-02 (-0.3542598E+00) number of electron 559.9999990 magnetization augmentation part 35.1401931 magnetization free energy = -0.677043003111E+03 energy without entropy= -0.677043003111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6934679E-02 (-0.8952317E-02) number of electron 559.9999990 magnetization augmentation part 35.1483520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1829 1.1829 free energy = -0.677049937790E+03 energy without entropy= -0.677049937790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.7674261E-03 (-0.2559608E-03) number of electron 559.9999990 magnetization augmentation part 35.1483520 magnetization free energy = -0.677049170364E+03 energy without entropy= -0.677049170364E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4936 2 -35.4936 3 -35.1898 4 -35.1898 5 -35.1164 6 -35.1164 7 -35.1164 8 -35.1164 9 -39.3323 10 -39.7725 11 -39.1193 12 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=-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1119.80555 1119.80555 1119.80555 Ewald -4967.66611 -7877.37858 -7648.32900 -0.00000 -0.00000 367.06804 Hartree 6059.56429 4076.11282 4299.59454 -0.00002 0.00000 329.12402 E(xc) -2507.32862 -2512.84242 -2511.81526 0.00015 0.00001 0.64178 Local -9293.25337 -4610.20278 -4999.36184 0.00230 0.00000 -713.51332 n-local -684.31538 -690.40719 -691.81136 0.00049 -0.00417 -1.94347 augment 154.84108 167.56176 162.50469 -0.00092 -0.00002 1.92819 Kinetic 10133.54616 10339.93747 10283.46513 0.06720 0.00199 15.64362 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.16850 -13.66777 -13.94515 -0.00000 0.00000 0.39853 ------------------------------------------------------------------------------------- Total 2.02509 -1.08114 0.10730 0.00000 0.00000 -0.65260 in kB 2.10413 -1.12334 0.11149 0.00000 0.00000 -0.67808 external pressure = 0.36 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3.68115 2.08347 3.16108 -0.004029 -0.041450 -0.008527 15.02329 2.08347 6.26152 0.004029 -0.041450 0.008527 24.80734 6.17551 6.19942 0.004029 0.041450 0.008527 13.46519 6.17551 3.09898 -0.004029 0.041450 -0.008527 22.28672 3.24091 2.61503 -0.071814 0.024134 -0.040043 15.98581 3.24091 6.68338 0.071814 0.024134 0.040043 6.20177 5.01807 6.74547 0.071814 -0.024134 0.040043 12.50268 5.01807 2.67712 -0.071814 -0.024134 -0.040043 12.93421 -0.00000 7.60828 0.070196 0.000000 -0.009481 5.77024 -0.00000 1.81432 -0.070196 0.000000 0.009481 12.01970 -0.00000 8.92279 -0.000660 0.000000 0.078292 6.68475 -0.00000 0.49981 0.000660 0.000000 -0.078292 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0527969787 eV energy without entropy= -689.0527969787 energy(sigma->0) = -689.05279698 d Force = 0.1154159E-01[ 0.485E-02, 0.182E-01] d Energy = 0.1309995E-01-0.156E-02 d Force =-0.2806706E+01[-0.283E+01,-0.279E+01] d Ewald = 0.8630227E+00-0.367E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013100 1 .order -0.013133 -0.020063 -0.006204 (g-gl).g = 0.695E-01 g.g = 0.715E-01 gl.gl = 0.568E-01 g(Force) = 0.669E-01 g(Stress)= 0.466E-02 ortho = 0.452E-03 gamma = 1.22486 trial = 0.27832 opt step = 0.40291 (harmonic = 0.40291) maximal distance =0.02058320 next E = -689.054219 (d E = -0.01452) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.4980845E-02 (-0.7028198E-01) number of electron 559.9999989 magnetization augmentation part 35.1447405 magnetization free energy = -0.677044956945E+03 energy without entropy= -0.677044956945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1278113E-02 (-0.1738184E-02) number of electron 559.9999989 magnetization augmentation part 35.1481474 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2940 1.2940 free energy = -0.677046235058E+03 energy without entropy= -0.677046235058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3232 total energy-change (2. order) : 0.1884379E-03 (-0.5712663E-04) number of electron 559.9999989 magnetization augmentation part 35.1481474 magnetization free energy = -0.677046046620E+03 energy without entropy= -0.677046046620E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4916 2 -35.4916 3 -35.1862 4 -35.1862 5 -35.1119 6 -35.1119 7 -35.1119 8 -35.1119 9 -39.3226 10 -39.7796 11 -39.1048 12 -39.1048 13 -38.9965 14 -38.9965 15 -38.9965 16 -38.9965 17 -95.0539 18 -95.0539 19 -95.0539 20 -95.0539 21 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2.08236 6.26034 0.003341 -0.040046 0.008527 24.80995 6.17461 6.19760 0.003341 0.040046 0.008527 13.46693 6.17461 3.09777 -0.003341 0.040046 -0.008527 22.28939 3.24006 2.61298 -0.044915 0.017995 -0.025052 15.98748 3.24006 6.68239 0.044915 0.017995 0.025052 6.20217 5.01692 6.74512 0.044915 -0.017995 0.025052 12.50408 5.01692 2.67572 -0.044915 -0.017995 -0.025052 12.93598 -0.00000 7.60766 0.095428 0.000000 -0.014823 5.77027 -0.00000 1.81318 -0.095428 0.000000 0.014823 12.02086 -0.00000 8.92111 0.002858 0.000000 0.100032 6.68538 -0.00000 0.49973 -0.002858 0.000000 -0.100032 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0536450610 eV energy without entropy= -689.0536450610 energy(sigma->0) = -689.05364506 d Force = 0.7686157E-03[-0.635E-03, 0.217E-02] d Energy = 0.8480822E-03-0.795E-04 d Force =-0.1270168E+01[-0.127E+01,-0.127E+01] d Ewald = 0.3742992E+00-0.164E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9231962E-03 (-0.2823204E+00) number of electron 559.9999990 magnetization augmentation part 35.1341731 magnetization free energy = -0.677047158254E+03 energy without entropy= -0.677047158254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.4849329E-02 (-0.6316063E-02) number of electron 559.9999991 magnetization augmentation part 35.1394348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9423 0.9423 free energy = -0.677052007583E+03 energy without entropy= -0.677052007583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3712 total energy-change (2. order) : 0.5026444E-03 (-0.1344373E-03) number of electron 559.9999991 magnetization augmentation part 35.1394348 magnetization free energy = -0.677051504939E+03 energy without entropy= -0.677051504939E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4897 2 -35.4897 3 -35.1846 4 -35.1846 5 -35.1073 6 -35.1073 7 -35.1073 8 -35.1073 9 -39.3123 10 -39.7862 11 -39.0952 12 -39.0952 13 -38.9932 14 -38.9932 15 -38.9932 16 -38.9932 17 -95.0534 18 -95.0534 19 -95.0534 20 -95.0534 21 -94.8861 22 -94.8861 23 -94.8861 24 -94.8861 25 -93.9520 26 -93.9520 27 -93.5828 28 -93.5828 29 -93.3193 30 -93.3193 31 -93.3193 32 -93.3193 33 -74.4410 34 -74.4410 35 -74.4410 36 -74.4410 37 -74.5205 38 -74.5205 39 -74.5205 40 -74.5205 41 -74.5901 42 -74.5901 43 -74.5901 44 -74.5901 45 -74.6710 46 -74.6710 47 -74.6710 48 -74.6710 49 -74.5976 50 -74.5976 51 -74.5976 52 -74.5976 53 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alpha+bet : -7.6429 Fermi energy: -0.3575390149 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2061 2.00000 2 -28.2061 2.00000 3 -27.9173 2.00000 4 -27.9172 2.00000 5 -27.8363 2.00000 6 -27.8363 2.00000 7 -27.8298 2.00000 8 -27.8297 2.00000 9 -23.4815 2.00000 10 -23.4725 2.00000 11 -23.4146 2.00000 12 -23.4121 2.00000 13 -23.3028 2.00000 14 -23.2962 2.00000 15 -23.2412 2.00000 16 -23.2360 2.00000 17 -20.6630 2.00000 18 -20.6543 2.00000 19 -20.3369 2.00000 20 -20.3221 2.00000 21 -20.0025 2.00000 22 -19.9893 2.00000 23 -19.9719 2.00000 24 -19.9663 2.00000 25 -19.9162 2.00000 26 -19.9118 2.00000 27 -19.8710 2.00000 28 -19.8706 2.00000 29 -19.8277 2.00000 30 -19.8269 2.00000 31 -19.8094 2.00000 32 -19.8058 2.00000 33 -19.7504 2.00000 34 -19.7464 2.00000 35 -19.6586 2.00000 36 -19.6483 2.00000 37 -19.5345 2.00000 38 -19.5341 2.00000 39 -19.3214 2.00000 40 -19.2872 2.00000 41 -19.2579 2.00000 42 -19.2549 2.00000 43 -19.2391 2.00000 44 -19.2312 2.00000 45 -19.2230 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-.201E-09 -.684E-10 -.178E-10 0.361E-12 -.236E-12 0.171E-12 -.977E-14 -.311E-14 -.178E-14 0.480E-11 -.400E-10 0.529E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25857 -0.00000 3.94412 -0.040896 0.000000 -0.006385 5.45231 -0.00000 5.47301 0.040896 0.000000 0.006385 2.96802 -0.00000 8.89182 -0.022336 0.000000 -0.025439 15.74285 -0.00000 0.52531 0.022336 0.000000 0.025439 22.64925 5.07343 7.91792 -0.010590 -0.010026 0.003837 15.63905 5.07343 1.36987 0.010590 -0.010026 -0.003837 5.85034 3.17927 1.43454 0.010590 0.010026 -0.003837 12.86053 3.17927 7.98259 -0.010590 0.010026 0.003837 9.35544 -0.00000 4.70856 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.46108 4.12635 4.74090 -0.000000 0.000000 -0.000000 14.24979 4.12635 4.67623 -0.000000 0.000000 0.000000 19.36444 4.10206 2.24968 0.010737 0.055900 -0.009021 18.92386 4.10206 7.03811 -0.010737 0.055900 0.009021 9.13514 4.15064 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0.027506 8.69651 1.77207 7.07622 -0.070833 0.031058 0.027506 10.01436 1.77207 2.34091 0.070833 0.031058 -0.027506 20.21424 1.83652 5.98664 -0.016374 0.031902 -0.020337 18.07406 1.83652 3.30116 0.016374 0.031902 0.020337 8.28535 6.41618 3.36582 0.016374 -0.031902 0.020337 10.42552 6.41618 6.05130 -0.016374 -0.031902 -0.020337 19.02872 1.65025 6.97655 0.011659 -0.015660 -0.018541 19.25958 1.65025 2.31125 -0.011659 -0.015660 0.018541 9.47086 6.60245 2.37591 -0.011659 0.015660 0.018541 9.24001 6.60245 7.04121 0.011659 0.015660 -0.018541 3.68257 2.07959 3.15935 -0.007995 0.019130 -0.000908 15.02830 2.07959 6.25777 0.007995 0.019130 0.000908 24.81701 6.17311 6.19311 0.007995 -0.019130 0.000908 13.47129 6.17311 3.09469 -0.007995 -0.019130 -0.000908 22.29586 3.23852 2.60741 0.029930 0.003254 0.021083 15.99244 3.23852 6.68039 -0.029930 0.003254 -0.021083 6.20373 5.01418 6.74505 -0.029930 -0.003254 -0.021083 12.50714 5.01418 2.67207 0.029930 -0.003254 0.021083 12.94145 -0.00000 7.60610 0.073103 0.000000 -0.008504 5.76942 -0.00000 1.81103 -0.073103 0.000000 0.008504 12.02367 -0.00000 8.91946 0.001088 0.000000 0.055910 6.68720 -0.00000 0.49767 -0.001088 0.000000 -0.055910 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0647113624 eV energy without entropy= -689.0647113624 energy(sigma->0) = -689.06471136 d Force = 0.1048125E-01[ 0.758E-02, 0.134E-01] d Energy = 0.1106630E-01-0.585E-03 d Force = 0.1810191E+01[ 0.181E+01, 0.181E+01] d Ewald = 0.4047886E+01-0.224E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011066 1 .order -0.011458 -0.014281 -0.008636 (g-gl).g = 0.545E-01 g.g = 0.491E-01 gl.gl = 0.715E-01 g(Force) = 0.480E-01 g(Stress)= 0.109E-02 ortho =-0.264E-02 gamma = 0.76181 trial = 0.30324 opt step = 0.76710 (harmonic = 0.76710) maximal distance =0.02923349 next E = -689.071708 (d E = -0.01806) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1391525E-01 (-0.6555975E+00) number of electron 559.9999993 magnetization augmentation part 35.1157703 magnetization free energy = -0.677038092335E+03 energy without entropy= -0.677038092335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.1080624E-01 (-0.1437116E-01) number of electron 559.9999993 magnetization augmentation part 35.1248759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9510 0.9510 free energy = -0.677048898576E+03 energy without entropy= -0.677048898576E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1112142E-02 (-0.3557541E-03) number of electron 559.9999993 magnetization augmentation part 35.1258320 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4699 1.0464 1.8933 free energy = -0.677047786434E+03 energy without entropy= -0.677047786434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3562857E-03 (-0.2031720E-03) number of electron 559.9999993 magnetization augmentation part 35.1258320 magnetization free energy = -0.677047430148E+03 energy without entropy= -0.677047430148E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4938 2 -35.4938 3 -35.1922 4 -35.1922 5 -35.1044 6 -35.1044 7 -35.1044 8 -35.1044 9 -39.2872 10 -39.8040 11 -39.0803 12 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3.87911 -0.00000 2.57040 -0.016694 -0.000000 0.028450 14.83883 -0.00000 6.84105 0.016694 -0.000000 -0.028450 2.12721 -0.00000 5.82493 -0.022554 -0.000000 -0.047267 16.59073 -0.00000 3.58652 0.022554 -0.000000 0.047267 22.98828 6.43971 1.16452 -0.010832 0.004920 -0.013609 15.31751 6.43971 8.11168 0.010832 0.004920 0.013609 5.52359 1.80645 8.17930 0.010832 -0.004920 0.013609 13.19436 1.80645 1.23214 -0.010832 -0.004920 -0.013609 20.17948 3.80956 8.61131 0.022948 0.009345 0.011319 18.12630 3.80956 0.66490 -0.022948 0.009345 -0.011319 8.33238 4.43660 0.73252 -0.022948 -0.009345 -0.011319 10.38556 4.43660 8.67893 0.022948 -0.009345 0.011319 20.63312 4.42549 3.85107 0.002360 -0.038520 -0.004976 17.67266 4.42549 5.42514 -0.002360 -0.038520 0.004976 7.87874 3.82067 5.49276 -0.002360 0.038520 0.004976 10.83920 3.82067 3.91869 0.002360 0.038520 -0.004976 20.48273 5.18826 6.14766 0.028398 0.035402 0.008093 17.82305 5.18826 3.12855 -0.028398 0.035402 -0.008093 8.02913 3.05791 3.19617 -0.028398 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9.26556 0.080782 -0.010143 -0.015298 25.10933 5.52910 9.19794 0.080782 0.010143 -0.015298 13.19646 5.52910 0.07827 -0.080782 0.010143 0.015298 0.71299 -0.00000 2.18825 0.251351 -0.000000 -0.007574 18.00495 -0.00000 7.22320 -0.251351 -0.000000 0.007574 9.70926 -0.00000 6.76207 0.145909 -0.000000 0.144007 9.00868 -0.00000 2.64938 -0.145909 -0.000000 -0.144007 3.58246 2.87966 6.18191 -0.136127 -0.084145 -0.108878 15.13548 2.87966 3.22954 0.136127 -0.084145 0.108878 24.92940 5.36650 3.16192 0.136127 0.084145 0.108878 13.37638 5.36650 6.11429 -0.136127 0.084145 -0.108878 19.96821 5.92230 1.47908 -0.007864 0.024283 0.043667 18.33757 5.92230 7.79712 0.007864 0.024283 -0.043667 8.54365 2.32386 7.86474 0.007864 -0.024283 -0.043667 10.17429 2.32386 1.54670 -0.007864 -0.024283 0.043667 19.38036 2.23790 6.26572 0.024076 -0.040411 -0.031190 18.92543 2.23790 3.01048 -0.024076 -0.040411 0.031190 9.13151 6.00826 3.07810 -0.024076 0.040411 0.031190 9.58644 6.00826 6.33334 0.024076 0.040411 -0.031190 3.55238 3.05179 3.24349 -0.174076 -0.064697 -0.138704 15.16556 3.05179 6.16795 0.174076 -0.064697 0.138704 24.95948 5.19438 6.10033 0.174076 0.064697 0.138704 13.34630 5.19438 3.17587 -0.174076 0.064697 -0.138704 12.01552 -0.00000 7.93596 -0.029640 -0.000000 0.050205 6.70242 -0.00000 1.47549 0.029640 -0.000000 -0.050205 1.71000 -0.00000 2.19553 -0.165706 -0.000000 -0.103186 17.00794 -0.00000 7.21592 0.165706 -0.000000 0.103186 0.49314 -0.00000 3.14205 -0.018116 -0.000000 -0.047077 18.22480 -0.00000 6.26940 0.018116 -0.000000 0.047077 10.64657 -0.00000 7.15570 -0.191605 -0.000000 -0.092684 8.07137 -0.00000 2.25575 0.191605 -0.000000 0.092684 9.12278 -0.00000 7.54105 0.102676 -0.000000 -0.080868 9.59516 -0.00000 1.87040 -0.102676 -0.000000 0.080868 4.22750 2.53609 6.86946 0.012896 -0.064357 0.039518 14.49044 2.53609 2.54199 -0.012896 -0.064357 -0.039518 24.28436 5.71007 2.47437 -0.012896 0.064357 -0.039518 14.02142 5.71007 6.80184 0.012896 0.064357 0.039518 3.01493 2.10933 5.93293 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6.59813 7.04356 0.026353 0.016292 -0.040986 3.68405 2.07536 3.15760 -0.015542 0.111754 0.011863 15.03390 2.07536 6.25385 0.015542 0.111754 -0.011863 24.82782 6.17080 6.18623 0.015542 -0.111754 -0.011863 13.47797 6.17080 3.08998 -0.015542 -0.111754 0.011863 22.30576 3.23617 2.59888 0.143722 -0.018736 0.092933 16.00003 3.23617 6.67733 -0.143722 -0.018736 -0.092933 6.20611 5.00999 6.74495 -0.143722 0.018736 -0.092933 12.51184 5.00999 2.66650 0.143722 0.018736 0.092933 12.94983 -0.00000 7.60370 0.037143 -0.000000 0.001564 5.76811 -0.00000 1.80775 -0.037143 -0.000000 -0.001564 12.02797 -0.00000 8.91693 -0.000808 -0.000000 -0.012194 6.68997 -0.00000 0.49452 0.000808 -0.000000 0.012194 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0692250583 eV energy without entropy= -689.0692250583 energy(sigma->0) = -689.06922506 d Force = 0.3660753E-02[-0.427E-02, 0.116E-01] d Energy = 0.4513696E-02-0.853E-03 d Force = 0.2772267E+01[ 0.277E+01, 0.277E+01] d Ewald = 0.6209307E+01-0.344E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1100936E-02 (-0.1919876E+00) number of electron 559.9999994 magnetization augmentation part 35.1180701 magnetization free energy = -0.677046685498E+03 energy without entropy= -0.677046685498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.3461004E-02 (-0.4438589E-02) number of electron 559.9999994 magnetization augmentation part 35.1273780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0178 1.0178 free energy = -0.677050146503E+03 energy without entropy= -0.677050146503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.3562662E-03 (-0.8593183E-04) number of electron 559.9999994 magnetization augmentation part 35.1273780 magnetization free energy = -0.677049790236E+03 energy without entropy= -0.677049790236E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4930 2 -35.4930 3 -35.1902 4 -35.1902 5 -35.1004 6 -35.1004 7 -35.1004 8 -35.1004 9 -39.2817 10 -39.7997 11 -39.0810 12 -39.0810 13 -38.9700 14 -38.9700 15 -38.9700 16 -38.9700 17 -95.0477 18 -95.0477 19 -95.0477 20 -95.0477 21 -94.8943 22 -94.8943 23 -94.8943 24 -94.8943 25 -93.9724 26 -93.9724 27 -93.5842 28 -93.5842 29 -93.3128 30 -93.3128 31 -93.3128 32 -93.3128 33 -74.4273 34 -74.4273 35 -74.4273 36 -74.4273 37 -74.5035 38 -74.5035 39 -74.5035 40 -74.5035 41 -74.5718 42 -74.5718 43 -74.5718 44 -74.5718 45 -74.6702 46 -74.6702 47 -74.6702 48 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129 -38.9451 130 -38.9451 E-fermi : -0.3616 XC(G=0): -8.4926 alpha+bet : -7.6474 Fermi energy: -0.3615888024 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2093 2.00000 2 -28.2093 2.00000 3 -27.9232 2.00000 4 -27.9231 2.00000 5 -27.8297 2.00000 6 -27.8297 2.00000 7 -27.8232 2.00000 8 -27.8232 2.00000 9 -23.4715 2.00000 10 -23.4625 2.00000 11 -23.4046 2.00000 12 -23.4022 2.00000 13 -23.2930 2.00000 14 -23.2863 2.00000 15 -23.2320 2.00000 16 -23.2267 2.00000 17 -20.6216 2.00000 18 -20.6125 2.00000 19 -20.2798 2.00000 20 -20.2648 2.00000 21 -20.0007 2.00000 22 -19.9856 2.00000 23 -19.9638 2.00000 24 -19.9589 2.00000 25 -19.9149 2.00000 26 -19.9094 2.00000 27 -19.8722 2.00000 28 -19.8713 2.00000 29 -19.8048 2.00000 30 -19.8041 2.00000 31 -19.7784 2.00000 32 -19.7765 2.00000 33 -19.7295 2.00000 34 -19.7260 2.00000 35 -19.6461 2.00000 36 -19.6358 2.00000 37 -19.5129 2.00000 38 -19.5105 2.00000 39 -19.3099 2.00000 40 -19.2790 2.00000 41 -19.2390 2.00000 42 -19.2382 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-0.114500 0.014333 -0.076898 12.51381 5.00778 2.66395 0.114500 0.014333 0.076898 12.95275 -0.00000 7.60192 0.002297 0.000000 0.014627 5.76654 -0.00000 1.80588 -0.002297 -0.000000 -0.014627 12.02864 -0.00000 8.91497 -0.000359 0.000000 -0.028294 6.69065 -0.00000 0.49284 0.000359 0.000000 0.028294 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0786388682 eV energy without entropy= -689.0786388682 energy(sigma->0) = -689.07863887 d Force = 0.8847278E-02[ 0.798E-02, 0.972E-02] d Energy = 0.9413810E-02-0.567E-03 d Force =-0.2016474E+01[-0.202E+01,-0.202E+01] d Ewald = 0.8694887E+00-0.289E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009414 1 .order -0.009196 -0.009962 -0.008430 (g-gl).g = 0.795E-01 g.g = 0.842E-01 gl.gl = 0.491E-01 g(Force) = 0.822E-01 g(Stress)= 0.206E-02 ortho =-0.944E-02 gamma = 1.61904 trial = 0.14449 opt step = 0.57794 (harmonic = 0.93971) maximal distance =0.03515425 next E = -689.101621 (d E = -0.03240) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3745528E-01 (-0.1713015E+01) number of electron 559.9999997 magnetization augmentation part 35.1108890 magnetization free energy = -0.677012691223E+03 energy without entropy= -0.677012691223E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2999102E-01 (-0.3867131E-01) number of electron 559.9999997 magnetization augmentation part 35.1388451 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0186 1.0186 free energy = -0.677042682247E+03 energy without entropy= -0.677042682247E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5472 total energy-change (2. order) : 0.3285692E-02 (-0.8345379E-03) number of electron 559.9999997 magnetization augmentation part 35.1440706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4838 1.0271 1.9405 free energy = -0.677039396554E+03 energy without entropy= -0.677039396554E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.8186011E-03 (-0.5337293E-03) number of electron 559.9999997 magnetization augmentation part 35.1440706 magnetization free energy = -0.677038577953E+03 energy without entropy= -0.677038577953E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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-0.076188 6.69269 -0.00000 0.48780 -0.002016 -0.000000 0.076188 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0885820021 eV energy without entropy= -689.0885820021 energy(sigma->0) = -689.08858200 d Force = 0.7964998E-02[-0.801E-02, 0.239E-01] d Energy = 0.9943134E-02-0.198E-02 d Force =-0.6043018E+01[-0.603E+01,-0.605E+01] d Ewald = 0.2647835E+01-0.869E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.3007571E-02 (-0.1193736E+00) number of electron 559.9999997 magnetization augmentation part 35.1461193 magnetization free energy = -0.677042404125E+03 energy without entropy= -0.677042404125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2114833E-02 (-0.2704564E-02) number of electron 559.9999997 magnetization augmentation part 35.1375619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9618 0.9618 free energy = -0.677044518958E+03 energy without entropy= -0.677044518958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.2683538E-03 (-0.5031714E-04) number of electron 559.9999997 magnetization augmentation part 35.1375619 magnetization free energy = -0.677044250604E+03 energy without entropy= -0.677044250604E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5115 2 -35.5115 3 -35.1914 4 -35.1914 5 -35.1024 6 -35.1024 7 -35.1024 8 -35.1024 9 -39.2768 10 -39.7698 11 -39.1000 12 -39.1000 13 -38.9473 14 -38.9473 15 -38.9473 16 -38.9473 17 -95.0472 18 -95.0472 19 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6.24539 0.024693 0.100270 -0.006360 24.83669 6.16367 6.17226 0.024693 -0.100270 -0.006360 13.48358 6.16367 3.08125 -0.024693 -0.100270 0.006360 22.31715 3.23147 2.58518 0.046882 -0.004714 0.040404 16.00311 3.23147 6.66833 -0.046882 -0.004714 -0.040404 6.20411 5.00290 6.74146 -0.046882 0.004714 -0.040404 12.51816 5.00290 2.65831 0.046882 0.004714 0.040404 12.95921 -0.00000 7.59800 -0.072756 0.000000 0.043801 5.76306 -0.00000 1.80177 0.072756 0.000000 -0.043801 12.03012 -0.00000 8.91064 0.001934 0.000000 -0.064947 6.69215 -0.00000 0.48913 -0.001934 0.000000 0.064947 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.0886569438 eV energy without entropy= -689.0886569438 energy(sigma->0) = -689.08865694 d Force = 0.4902801E-03[-0.114E-02, 0.212E-02] d Energy = 0.7494176E-04 0.415E-03 d Force = 0.1592793E+01[ 0.159E+01, 0.159E+01] d Ewald =-0.7093889E+00 0.230E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2613132E-02 (-0.2243363E+00) number of electron 559.9999996 magnetization augmentation part 35.1348571 magnetization free energy = -0.677047132090E+03 energy without entropy= -0.677047132090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.4647651E-02 (-0.5636897E-02) number of electron 559.9999996 magnetization augmentation part 35.1428785 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0753 1.0753 free energy = -0.677051779741E+03 energy without entropy= -0.677051779741E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.5478486E-03 (-0.1236588E-03) number of electron 559.9999996 magnetization augmentation part 35.1428785 magnetization free energy = -0.677051231892E+03 energy without entropy= -0.677051231892E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5032 2 -35.5032 3 -35.1814 4 -35.1814 5 -35.0942 6 -35.0942 7 -35.0942 8 -35.0942 9 -39.2753 10 -39.7660 11 -39.0949 12 -39.0949 13 -38.9518 14 -38.9518 15 -38.9518 16 -38.9518 17 -95.0446 18 -95.0446 19 -95.0446 20 -95.0446 21 -94.8867 22 -94.8867 23 -94.8867 24 -94.8867 25 -93.9700 26 -93.9700 27 -93.5701 28 -93.5701 29 -93.3153 30 -93.3153 31 -93.3153 32 -93.3153 33 -74.4226 34 -74.4226 35 -74.4226 36 -74.4226 37 -74.5000 38 -74.5000 39 -74.5000 40 -74.5000 41 -74.5570 42 -74.5570 43 -74.5570 44 -74.5570 45 -74.6793 46 -74.6793 47 -74.6793 48 -74.6793 49 -74.5899 50 -74.5899 51 -74.5899 52 -74.5899 53 -74.5527 54 -74.5527 55 -74.5527 56 -74.5527 57 -74.6323 58 -74.6323 59 -74.6323 60 -74.6323 61 -74.2119 62 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0.155E-13 0.355E-14 0.380E-10 0.557E-10 -.550E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.25853 -0.00000 3.92767 -0.027134 0.000000 -0.010660 5.46534 -0.00000 5.46849 0.027134 0.000000 0.010660 2.95372 -0.00000 8.87776 -0.017801 0.000000 -0.034578 15.77014 -0.00000 0.51840 0.017801 0.000000 0.034578 22.67051 5.06107 7.88514 -0.016058 -0.009711 0.010593 15.65436 5.06107 1.36216 0.016058 -0.009711 -0.010593 5.85386 3.17027 1.43660 0.016058 0.009711 -0.010593 12.87001 3.17027 7.95957 -0.016058 0.009711 0.010593 9.36193 -0.00000 4.69808 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.46168 4.11567 4.73530 0.000000 0.000000 -0.000000 14.26218 4.11567 4.66087 0.000000 0.000000 -0.000000 19.38594 4.09104 2.22946 -0.005841 0.024806 0.009133 18.93893 4.09104 7.01784 0.005841 0.024806 -0.009133 9.13843 4.14029 7.09228 0.005841 -0.024806 -0.009133 9.58544 4.14029 2.30389 -0.005841 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1.77429 2.35473 0.072816 -0.010339 0.022253 20.23396 1.83169 5.93551 0.025114 -0.003110 -0.005973 18.09091 1.83169 3.31179 -0.025114 -0.003110 0.005973 8.29041 6.39965 3.38622 -0.025114 0.003110 0.005973 10.43346 6.39965 6.00995 0.025114 0.003110 -0.005973 19.08193 1.64234 6.97018 0.043612 -0.052065 -0.037920 19.24293 1.64234 2.27712 -0.043612 -0.052065 0.037920 9.44243 6.58900 2.35156 -0.043612 0.052065 0.037920 9.28143 6.58900 7.04461 0.043612 0.052065 -0.037920 3.68460 2.07041 3.15334 -0.020922 0.039238 -0.003251 15.03926 2.07041 6.24282 0.020922 0.039238 0.003251 24.83976 6.16093 6.16839 0.020922 -0.039238 0.003251 13.48510 6.16093 3.07891 -0.020922 -0.039238 -0.003251 22.32112 3.23021 2.58204 -0.014105 0.003670 0.001343 16.00375 3.23021 6.66526 0.014105 0.003670 -0.001343 6.20325 5.00113 6.73969 0.014105 -0.003670 -0.001343 12.52062 5.00113 2.65647 -0.014105 -0.003670 0.001343 12.96163 -0.00000 7.59661 -0.057198 0.000000 0.046173 5.76223 -0.00000 1.79956 0.057198 0.000000 -0.046173 12.03109 -0.00000 8.90783 0.008894 0.000000 -0.029507 6.69278 -0.00000 0.48834 -0.008894 0.000000 0.029507 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1026723728 eV energy without entropy= -689.1026723728 energy(sigma->0) = -689.10267237 d Force = 0.1437914E-01[ 0.106E-01, 0.182E-01] d Energy = 0.1401543E-01 0.364E-03 d Force =-0.6161962E+01[-0.617E+01,-0.616E+01] d Ewald =-0.3208873E+01-0.295E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014015 1 .order -0.014141 -0.017749 -0.010534 (g-gl).g = 0.589E-01 g.g = 0.814E-01 gl.gl = 0.842E-01 g(Force) = 0.803E-01 g(Stress)= 0.103E-02 ortho = 0.552E-02 gamma = 0.69894 trial = 0.20823 opt step = 0.51224 (harmonic = 0.51224) maximal distance =0.02217450 next E = -689.110488 (d E = -0.02183) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1236631E-01 (-0.4673973E+00) number of electron 559.9999996 magnetization augmentation part 35.1466461 magnetization free energy = -0.677039413430E+03 energy without entropy= -0.677039413430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.8822203E-02 (-0.1115962E-01) number of electron 559.9999996 magnetization augmentation part 35.1575633 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1184 1.1184 free energy = -0.677048235633E+03 energy without entropy= -0.677048235633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1056863E-02 (-0.2919739E-03) number of electron 559.9999996 magnetization augmentation part 35.1627083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 1.0541 1.8547 free energy = -0.677047178769E+03 energy without entropy= -0.677047178769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3968 total energy-change (2. order) : 0.2579379E-03 (-0.1404097E-03) number of electron 559.9999996 magnetization augmentation part 35.1627083 magnetization free energy = -0.677046920831E+03 energy without entropy= -0.677046920831E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4976 2 -35.4976 3 -35.1681 4 -35.1681 5 -35.0849 6 -35.0849 7 -35.0849 8 -35.0849 9 -39.2767 10 -39.7557 11 -39.0870 12 -39.0870 13 -38.9707 14 -38.9707 15 -38.9707 16 -38.9707 17 -95.0513 18 -95.0513 19 -95.0513 20 -95.0513 21 -94.8830 22 -94.8830 23 -94.8830 24 -94.8830 25 -93.9483 26 -93.9483 27 -93.5695 28 -93.5695 29 -93.3105 30 -93.3105 31 -93.3105 32 -93.3105 33 -74.4367 34 -74.4367 35 -74.4367 36 -74.4367 37 -74.5180 38 -74.5180 39 -74.5180 40 -74.5180 41 -74.5821 42 -74.5821 43 -74.5821 44 -74.5821 45 -74.6826 46 -74.6826 47 -74.6826 48 -74.6826 49 -74.5836 50 -74.5836 51 -74.5836 52 -74.5836 53 -74.5662 54 -74.5662 55 -74.5662 56 -74.5662 57 -74.6167 58 -74.6167 59 -74.6167 60 -74.6167 61 -74.1772 62 -74.1772 63 -74.1772 64 -74.1772 65 -75.8460 66 -75.8460 67 -75.3734 68 -75.3734 69 -75.2603 70 -75.2603 71 -75.2603 72 -75.2603 73 -74.9126 74 -74.9126 75 -74.9126 76 -74.9126 77 -75.2484 78 -75.2484 79 -75.2484 80 -75.2484 81 -75.1330 82 -75.1330 83 -75.1330 84 -75.1330 85 -75.2393 86 -75.2393 87 -39.1137 88 -39.1137 89 -39.6742 90 -39.6742 91 -38.2768 92 -38.2768 93 -39.5374 94 -39.5374 95 -38.3502 96 -38.3501 97 -38.3502 98 -38.3501 99 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2.06999 3.15183 -0.014298 -0.060150 -0.018589 15.04156 2.06999 6.23907 0.014298 -0.060150 0.018589 24.84425 6.15692 6.16273 0.014298 0.060150 0.018589 13.48733 6.15692 3.07549 -0.014298 0.060150 -0.018589 22.32690 3.22837 2.57745 -0.105591 0.017047 -0.058425 16.00468 3.22837 6.66078 0.105591 0.017047 0.058425 6.20199 4.99854 6.73711 0.105591 -0.017047 0.058425 12.52421 4.99854 2.65379 -0.105591 -0.017047 -0.058425 12.96517 -0.00000 7.59457 -0.036077 0.000000 0.050921 5.76102 -0.00000 1.79633 0.036077 0.000000 -0.050921 12.03250 -0.00000 8.90372 0.020849 0.000000 0.019588 6.69369 -0.00000 0.48718 -0.020849 0.000000 -0.019588 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1086224915 eV energy without entropy= -689.1086224915 energy(sigma->0) = -689.10862249 d Force = 0.6605074E-02[-0.223E-02, 0.154E-01] d Energy = 0.5950119E-02 0.655E-03 d Force =-0.9010164E+01[-0.902E+01,-0.900E+01] d Ewald =-0.4697818E+01-0.431E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.3172373E-02 (-0.3272244E+00) number of electron 559.9999998 magnetization augmentation part 35.1615186 magnetization free energy = -0.677050351143E+03 energy without entropy= -0.677050351143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.6455743E-02 (-0.7426642E-02) number of electron 559.9999998 magnetization augmentation part 35.1554724 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9746 0.9746 free energy = -0.677056806885E+03 energy without entropy= -0.677056806885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.4845683E-03 (-0.1345654E-03) number of electron 559.9999998 magnetization augmentation part 35.1554724 magnetization free energy = -0.677056322317E+03 energy without entropy= -0.677056322317E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.4985 2 -35.4985 3 -35.1695 4 -35.1695 5 -35.0835 6 -35.0835 7 -35.0835 8 -35.0835 9 -39.2819 10 -39.7628 11 -39.0849 12 -39.0849 13 -38.9762 14 -38.9762 15 -38.9762 16 -38.9762 17 -95.0575 18 -95.0575 19 -95.0575 20 -95.0575 21 -94.8836 22 -94.8836 23 -94.8836 24 -94.8836 25 -93.9465 26 -93.9465 27 -93.5745 28 -93.5745 29 -93.3097 30 -93.3097 31 -93.3097 32 -93.3097 33 -74.4338 34 -74.4338 35 -74.4338 36 -74.4338 37 -74.5327 38 -74.5327 39 -74.5327 40 -74.5327 41 -74.5900 42 -74.5900 43 -74.5900 44 -74.5900 45 -74.6901 46 -74.6901 47 -74.6901 48 -74.6901 49 -74.5977 50 -74.5977 51 -74.5977 52 -74.5977 53 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alpha+bet : -7.6582 Fermi energy: -0.3496567247 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2146 2.00000 2 -28.2145 2.00000 3 -27.9025 2.00000 4 -27.9024 2.00000 5 -27.8126 2.00000 6 -27.8126 2.00000 7 -27.8062 2.00000 8 -27.8062 2.00000 9 -23.5033 2.00000 10 -23.4945 2.00000 11 -23.4357 2.00000 12 -23.4333 2.00000 13 -23.2952 2.00000 14 -23.2885 2.00000 15 -23.2344 2.00000 16 -23.2291 2.00000 17 -20.5595 2.00000 18 -20.5501 2.00000 19 -20.3117 2.00000 20 -20.2952 2.00000 21 -19.9868 2.00000 22 -19.9764 2.00000 23 -19.9700 2.00000 24 -19.9623 2.00000 25 -19.9082 2.00000 26 -19.9041 2.00000 27 -19.8646 2.00000 28 -19.8633 2.00000 29 -19.8174 2.00000 30 -19.8128 2.00000 31 -19.7795 2.00000 32 -19.7775 2.00000 33 -19.7525 2.00000 34 -19.7492 2.00000 35 -19.6931 2.00000 36 -19.6811 2.00000 37 -19.5584 2.00000 38 -19.5580 2.00000 39 -19.3428 2.00000 40 -19.3097 2.00000 41 -19.2752 2.00000 42 -19.2742 2.00000 43 -19.2566 2.00000 44 -19.2427 2.00000 45 -19.2395 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13.22463 1.80490 1.20973 -0.032935 -0.001841 0.003091 20.19138 3.80958 8.59245 -0.044008 0.041856 -0.015026 18.15189 3.80958 0.64140 0.044008 0.041856 0.015026 8.34586 4.41467 0.71912 0.044008 -0.041856 0.015026 10.38536 4.41467 8.67017 -0.044008 -0.041856 -0.015026 20.65145 4.39597 3.83019 -0.024059 -0.046190 -0.007636 17.69182 4.39597 5.40365 0.024059 -0.046190 0.007636 7.88579 3.82828 5.48138 0.024059 0.046190 0.007636 10.84543 3.82828 3.90791 -0.024059 0.046190 -0.007636 20.50099 5.17114 6.12150 -0.048638 0.020632 0.057224 17.84228 5.17114 3.11235 0.048638 0.020632 -0.057224 8.03625 3.05310 3.19007 0.048638 -0.020632 -0.057224 10.69497 3.05310 6.19922 -0.048638 -0.020632 0.057224 20.61986 6.79325 4.29729 -0.027626 0.006687 -0.047081 17.72341 6.79325 4.93655 0.027626 0.006687 0.047081 7.91739 1.43100 5.01428 0.027626 -0.006687 0.047081 10.81383 1.43100 4.37501 -0.027626 -0.006687 -0.047081 20.14375 1.41935 9.08193 -0.017340 0.016165 -0.011238 18.19952 1.41935 0.15191 0.017340 0.016165 0.011238 8.39349 6.80489 0.22964 0.017340 -0.016165 0.011238 10.33773 6.80489 9.15965 -0.017340 -0.016165 -0.011238 21.02785 3.06288 1.35256 -0.053693 -0.044911 0.064180 17.31542 3.06288 7.88128 0.053693 -0.044911 -0.064180 7.50939 5.16137 7.95900 0.053693 0.044911 -0.064180 11.22182 5.16137 1.43029 -0.053693 0.044911 0.064180 22.54935 5.50038 4.87509 -0.011513 -0.001291 -0.016592 15.79392 5.50038 4.35875 0.011513 -0.001291 0.016592 5.98789 2.72386 4.43647 0.011513 0.001291 0.016592 12.74332 2.72386 4.95282 -0.011513 0.001291 -0.016592 3.40245 2.71573 0.13765 -0.074531 -0.013005 0.023097 15.32877 2.71573 9.25164 0.074531 -0.013005 -0.023097 25.13479 5.50851 9.17392 0.074531 0.013005 -0.023097 13.20848 5.50851 0.05993 -0.074531 0.013005 0.023097 0.74660 -0.00000 2.17638 -0.063452 -0.000000 -0.158159 17.98462 -0.00000 7.21291 0.063452 -0.000000 0.158159 9.73881 -0.00000 6.73795 -0.172084 -0.000000 -0.143470 8.99241 -0.00000 2.65134 0.172084 -0.000000 0.143470 3.58135 2.87100 6.17019 0.024253 -0.054296 0.017421 15.14987 2.87100 3.21910 -0.024253 -0.054296 -0.017421 24.95589 5.35324 3.14137 -0.024253 0.054296 -0.017421 13.38738 5.35324 6.09247 0.024253 0.054296 0.017421 20.00750 5.90642 1.47610 -0.023468 0.048061 -0.012219 18.33577 5.90642 7.75775 0.023468 0.048061 0.012219 8.52975 2.31782 7.83547 0.023468 -0.048061 0.012219 10.20147 2.31782 1.55382 -0.023468 -0.048061 -0.012219 19.41277 2.22770 6.24736 0.015453 -0.010220 -0.060787 18.93050 2.22770 2.98649 -0.015453 -0.010220 0.060787 9.12448 5.99655 3.06421 -0.015453 0.010220 0.060787 9.60674 5.99655 6.32508 0.015453 0.010220 -0.060787 3.55038 3.04101 3.23421 0.091610 0.094111 0.072628 15.18083 3.04101 6.15508 -0.091610 0.094111 -0.072628 24.98686 5.18324 6.07736 -0.091610 -0.094111 -0.072628 13.35641 5.18324 3.15649 0.091610 -0.094111 0.072628 12.03314 -0.00000 7.92329 -0.021483 -0.000000 -0.021253 6.69808 -0.00000 1.46599 0.021483 -0.000000 0.021253 1.73615 -0.00000 2.14601 0.058149 -0.000000 -0.030320 16.99506 -0.00000 7.24328 -0.058149 -0.000000 0.030320 0.55206 -0.00000 3.13360 -0.001585 -0.000000 0.028040 18.17916 -0.00000 6.25569 0.001585 -0.000000 -0.028040 10.66676 -0.00000 7.11635 0.213614 -0.000000 0.078080 8.06446 -0.00000 2.27294 -0.213614 -0.000000 -0.078080 9.16547 -0.00000 7.52229 -0.015090 -0.000000 0.036777 9.56575 -0.00000 1.86700 0.015090 -0.000000 -0.036777 4.22304 2.52398 6.86371 -0.022898 0.006158 -0.013938 14.50818 2.52398 2.52558 0.022898 0.006158 0.013938 24.31420 5.70027 2.44786 0.022898 -0.006158 0.013938 14.02907 5.70027 6.78599 -0.022898 -0.006158 -0.013938 3.01975 2.09963 5.92427 0.036853 0.009345 -0.009027 15.71147 2.09963 3.46502 -0.036853 0.009345 0.009027 25.51750 6.12462 3.38730 -0.036853 -0.009345 0.009027 12.82577 6.12462 5.84655 0.036853 -0.009345 -0.009027 20.97250 5.97387 1.25920 0.057240 -0.015024 0.000598 17.37077 5.97387 7.97464 -0.057240 -0.015024 -0.000598 7.56475 2.25038 8.05236 -0.057240 0.015024 -0.000598 11.16647 2.25038 1.33692 0.057240 0.015024 0.000598 19.89006 6.44850 2.28460 0.073500 0.003457 0.014812 18.45321 6.44850 6.94925 -0.073500 0.003457 -0.014812 8.64718 1.77575 7.02697 -0.073500 -0.003457 -0.014812 10.08403 1.77575 2.36232 0.073500 -0.003457 0.014812 20.24489 1.83011 5.91503 -0.035318 0.024920 0.023265 18.09838 1.83011 3.31881 0.035318 0.024920 -0.023265 8.29236 6.39414 3.39653 0.035318 -0.024920 -0.023265 10.43886 6.39414 5.99276 -0.035318 -0.024920 0.023265 19.10852 1.63750 6.96793 0.040332 -0.063618 -0.031566 19.23475 1.63750 2.26591 -0.040332 -0.063618 0.031566 9.42873 6.58675 2.34364 -0.040332 0.063618 0.031566 9.30249 6.58675 7.04565 0.040332 0.063618 -0.031566 3.68512 2.06916 3.15120 -0.011629 -0.066034 -0.017866 15.04610 2.06916 6.23809 0.011629 -0.066034 0.017866 24.85213 6.15509 6.16036 0.011629 0.066034 0.017866 13.49114 6.15509 3.07348 -0.011629 0.066034 -0.017866 22.33390 3.22745 2.57404 -0.079248 0.011116 -0.045342 16.00938 3.22745 6.65980 0.079248 0.011116 0.045342 6.20335 4.99680 6.73752 0.079248 -0.011116 0.045342 12.52787 4.99680 2.65176 -0.079248 -0.011116 -0.045342 12.96986 -0.00000 7.59574 0.021627 -0.000000 0.036758 5.76135 -0.00000 1.79355 -0.021627 -0.000000 -0.036758 12.03600 -0.00000 8.90304 0.027003 -0.000000 0.028807 6.69522 -0.00000 0.48625 -0.027003 -0.000000 -0.028807 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1188243743 eV energy without entropy= -689.1188243743 energy(sigma->0) = -689.11882437 d Force = 0.9310642E-02[ 0.669E-02, 0.119E-01] d Energy = 0.1020188E-01-0.891E-03 d Force =-0.2454127E+01[-0.244E+01,-0.247E+01] d Ewald =-0.2497526E+01 0.434E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010202 1 .order -0.009944 -0.012218 -0.007670 (g-gl).g = 0.804E-01 g.g = 0.571E-01 gl.gl = 0.814E-01 g(Force) = 0.529E-01 g(Stress)= 0.417E-02 ortho =-0.104E-01 gamma = 0.98842 trial = 0.26125 opt step = 0.70180 (harmonic = 0.70180) maximal distance =0.02996121 next E = -689.125033 (d E = -0.01641) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1345315E-01 (-0.9190453E+00) number of electron 560.0000003 magnetization augmentation part 35.1556793 magnetization free energy = -0.677043353733E+03 energy without entropy= -0.677043353733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.1728268E-01 (-0.2019836E-01) number of electron 560.0000003 magnetization augmentation part 35.1467155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9915 0.9915 free energy = -0.677060636411E+03 energy without entropy= -0.677060636411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1200166E-02 (-0.4134694E-03) number of electron 560.0000003 magnetization augmentation part 35.1456850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5168 1.0001 2.0334 free energy = -0.677059436245E+03 energy without entropy= -0.677059436245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) : 0.2272570E-03 (-0.3541495E-03) number of electron 560.0000003 magnetization augmentation part 35.1456850 magnetization free energy = -0.677059208988E+03 energy without entropy= -0.677059208988E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5015 2 -35.5015 3 -35.1797 4 -35.1797 5 -35.0803 6 -35.0803 7 -35.0803 8 -35.0803 9 -39.2882 10 -39.7843 11 -39.0785 12 -39.0785 13 -38.9801 14 -38.9801 15 -38.9801 16 -38.9801 17 -95.0681 18 -95.0681 19 -95.0681 20 -95.0681 21 -94.8799 22 -94.8799 23 -94.8799 24 -94.8799 25 -93.9374 26 -93.9374 27 -93.5857 28 -93.5857 29 -93.3080 30 -93.3080 31 -93.3080 32 -93.3080 33 -74.4175 34 -74.4175 35 -74.4175 36 -74.4175 37 -74.5319 38 -74.5319 39 -74.5319 40 -74.5319 41 -74.6034 42 -74.6034 43 -74.6034 44 -74.6034 45 -74.7037 46 -74.7037 47 -74.7037 48 -74.7037 49 -74.6187 50 -74.6187 51 -74.6187 52 -74.6187 53 -74.5420 54 -74.5420 55 -74.5420 56 -74.5420 57 -74.6161 58 -74.6161 59 -74.6161 60 -74.6161 61 -74.1952 62 -74.1952 63 -74.1952 64 -74.1952 65 -75.8077 66 -75.8077 67 -75.3809 68 -75.3809 69 -75.2543 70 -75.2543 71 -75.2543 72 -75.2543 73 -74.9320 74 -74.9320 75 -74.9320 76 -74.9320 77 -75.2517 78 -75.2517 79 -75.2517 80 -75.2517 81 -75.1171 82 -75.1170 83 -75.1171 84 -75.1170 85 -75.2043 86 -75.2043 87 -39.0302 88 -39.0302 89 -39.6390 90 -39.6390 91 -38.3967 92 -38.3967 93 -39.5417 94 -39.5417 95 -38.3402 96 -38.3401 97 -38.3402 98 -38.3401 99 -38.8526 100 -38.8526 101 -38.8526 102 -38.8526 103 -38.2401 104 -38.2401 105 -38.2401 106 -38.2401 107 -38.7492 108 -38.7492 109 -38.7492 110 -38.7492 111 -38.8887 112 -38.8887 113 -38.8887 114 -38.8887 115 -38.9505 116 -38.9505 117 -38.9505 118 -38.9505 119 -38.7277 120 -38.7277 121 -38.7277 122 -38.7277 123 -38.3734 124 -38.3733 125 -38.3734 126 -38.3733 127 -38.7062 128 -38.7062 129 -38.8964 130 -38.8964 E-fermi : -0.2385 XC(G=0): -8.4966 alpha+bet : -7.6566 Fermi energy: -0.2385220971 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2179 2.00000 2 -28.2178 2.00000 3 -27.9128 2.00000 4 -27.9128 2.00000 5 -27.8096 2.00000 6 -27.8096 2.00000 7 -27.8033 2.00000 8 -27.8032 2.00000 9 -23.5052 2.00000 10 -23.4964 2.00000 11 -23.4375 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-0.00000 0.48468 -0.037102 0.000000 -0.037441 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1230270175 eV energy without entropy= -689.1230270175 energy(sigma->0) = -689.12302702 d Force = 0.7708981E-03[-0.974E-02, 0.113E-01] d Energy = 0.4202643E-02-0.343E-02 d Force =-0.4084311E+01[-0.405E+01,-0.412E+01] d Ewald =-0.4150756E+01 0.664E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1614815E-02 (-0.1286085E+00) number of electron 560.0000001 magnetization augmentation part 35.1477120 magnetization free energy = -0.677057821430E+03 energy without entropy= -0.677057821430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2422253E-02 (-0.2798482E-02) number of electron 560.0000001 magnetization augmentation part 35.1510337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9351 0.9351 free energy = -0.677060243683E+03 energy without entropy= -0.677060243683E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.2126109E-03 (-0.4662996E-04) number of electron 560.0000001 magnetization augmentation part 35.1510337 magnetization free energy = -0.677060031072E+03 energy without entropy= -0.677060031072E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5010 2 -35.5010 3 -35.1789 4 -35.1789 5 -35.0792 6 -35.0792 7 -35.0792 8 -35.0792 9 -39.2879 10 -39.7811 11 -39.0781 12 -39.0781 13 -38.9804 14 -38.9804 15 -38.9804 16 -38.9804 17 -95.0654 18 -95.0654 19 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0.00000 328 8.2764 0.00000 329 8.2891 0.00000 330 8.4254 0.00000 331 8.4918 0.00000 332 8.5082 0.00000 333 8.5135 0.00000 334 8.5176 0.00000 335 8.5670 0.00000 336 8.5968 0.00000 337 8.5991 0.00000 338 8.6176 0.00000 339 8.6379 0.00000 340 8.6739 0.00000 341 8.7269 0.00000 342 8.7428 0.00000 343 8.7438 0.00000 344 8.7899 0.00000 345 8.8706 0.00000 346 8.8710 0.00000 347 8.8742 0.00000 348 8.8804 0.00000 349 8.9063 0.00000 350 8.9190 0.00000 351 8.9647 0.00000 352 9.0062 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2174 2.00000 2 -28.2174 2.00000 3 -27.9120 2.00000 4 -27.9120 2.00000 5 -27.8085 2.00000 6 -27.8085 2.00000 7 -27.8022 2.00000 8 -27.8022 2.00000 9 -23.5059 2.00000 10 -23.4988 2.00000 11 -23.4399 2.00000 12 -23.4357 2.00000 13 -23.3001 2.00000 14 -23.2924 2.00000 15 -23.2387 2.00000 16 -23.2344 2.00000 17 -20.5337 2.00000 18 -20.5240 2.00000 19 -20.3220 2.00000 20 -20.3054 2.00000 21 -19.9814 2.00000 22 -19.9681 2.00000 23 -19.9547 2.00000 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-689.1233625945 energy(sigma->0) = -689.12336259 d Force = 0.1755385E-02[-0.135E-03, 0.365E-02] d Energy = 0.3355770E-03 0.142E-02 d Force = 0.1511846E+01[ 0.152E+01, 0.151E+01] d Ewald = 0.1540183E+01-0.283E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1505634E-01 (-0.3785604E+00) number of electron 560.0000003 magnetization augmentation part 35.1536206 magnetization free energy = -0.677075300025E+03 energy without entropy= -0.677075300025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.6853186E-02 (-0.8977055E-02) number of electron 560.0000003 magnetization augmentation part 35.1358497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0778 1.0778 free energy = -0.677082153211E+03 energy without entropy= -0.677082153211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.9212184E-03 (-0.2004353E-03) number of electron 560.0000003 magnetization augmentation part 35.1358497 magnetization free energy = -0.677081231993E+03 energy without entropy= -0.677081231993E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5131 2 -35.5131 3 -35.1897 4 -35.1897 5 -35.0893 6 -35.0893 7 -35.0893 8 -35.0893 9 -39.2873 10 -39.7804 11 -39.0892 12 -39.0892 13 -38.9832 14 -38.9832 15 -38.9832 16 -38.9832 17 -95.0718 18 -95.0718 19 -95.0718 20 -95.0718 21 -94.8902 22 -94.8902 23 -94.8902 24 -94.8902 25 -93.9523 26 -93.9523 27 -93.5820 28 -93.5820 29 -93.3154 30 -93.3154 31 -93.3154 32 -93.3154 33 -74.4322 34 -74.4322 35 -74.4322 36 -74.4322 37 -74.5357 38 -74.5357 39 -74.5357 40 -74.5357 41 -74.5774 42 -74.5774 43 -74.5774 44 -74.5774 45 -74.7113 46 -74.7113 47 -74.7113 48 -74.7113 49 -74.6140 50 -74.6140 51 -74.6140 52 -74.6140 53 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6.74035 -0.035356 0.005198 -0.022675 12.53770 4.99337 2.64807 0.035356 0.005198 0.022675 12.98407 -0.00000 7.60030 0.045948 -0.000000 0.021026 5.76227 -0.00000 1.78812 -0.045948 -0.000000 -0.021026 12.04686 -0.00000 8.90429 0.021724 -0.000000 0.013902 6.69948 -0.00000 0.48413 -0.021724 -0.000000 -0.013902 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1394465067 eV energy without entropy= -689.1394465067 energy(sigma->0) = -689.13944651 d Force = 0.1444637E-01[ 0.687E-02, 0.220E-01] d Energy = 0.1608391E-01-0.164E-02 d Force = 0.2304433E+01[ 0.230E+01, 0.231E+01] d Ewald =-0.7370878E+00 0.304E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.016084 1 .order -0.016184 -0.023653 -0.008714 (g-gl).g = 0.451E-01 g.g = 0.718E-01 gl.gl = 0.571E-01 g(Force) = 0.689E-01 g(Stress)= 0.286E-02 ortho = 0.373E-02 gamma = 0.79068 trial = 0.31639 opt step = 0.50096 (harmonic = 0.50096) maximal distance =0.01707085 next E = -689.142088 (d E = -0.01873) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2312790E-02 (-0.1240438E+00) number of electron 560.0000003 magnetization augmentation part 35.1348598 magnetization free energy = -0.677084466001E+03 energy without entropy= -0.677084466001E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.1890590E-02 (-0.2707920E-02) number of electron 560.0000003 magnetization augmentation part 35.1252534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1640 1.1640 free energy = -0.677086356591E+03 energy without entropy= -0.677086356591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 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-0.085803 0.010743 -0.054503 12.54118 4.99245 2.64716 0.085803 0.010743 0.054503 12.98947 -0.00000 7.60224 0.024056 0.000000 0.020686 5.76260 -0.00000 1.78666 -0.024056 0.000000 -0.020686 12.05105 -0.00000 8.90544 0.014449 0.000000 0.001420 6.70103 -0.00000 0.48346 -0.014449 -0.000000 -0.001420 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1412910434 eV energy without entropy= -689.1412910434 energy(sigma->0) = -689.14129104 d Force = 0.1532371E-02[-0.940E-03, 0.400E-02] d Energy = 0.1844537E-02-0.312E-03 d Force = 0.1343930E+01[ 0.134E+01, 0.134E+01] d Ewald =-0.4298304E+00 0.177E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8679404E-02 (-0.4354511E+00) number of electron 560.0000003 magnetization augmentation part 35.1363993 magnetization free energy = -0.677095035996E+03 energy without entropy= -0.677095035996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.6653692E-02 (-0.9648137E-02) number of electron 560.0000003 magnetization augmentation part 35.1225814 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1053 1.1053 free energy = -0.677101689688E+03 energy without entropy= -0.677101689688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1077584E-02 (-0.2583405E-03) number of electron 560.0000003 magnetization augmentation part 35.1204817 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4945 1.0573 1.9318 free energy = -0.677100612104E+03 energy without entropy= -0.677100612104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.2813031E-03 (-0.1214472E-03) number of electron 560.0000003 magnetization augmentation part 35.1204817 magnetization free energy = -0.677100330801E+03 energy without entropy= -0.677100330801E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5228 2 -35.5228 3 -35.1997 4 -35.1997 5 -35.0998 6 -35.0998 7 -35.0998 8 -35.0998 9 -39.2684 10 -39.7704 11 -39.1049 12 -39.1049 13 -39.0025 14 -39.0025 15 -39.0025 16 -39.0025 17 -95.0722 18 -95.0722 19 -95.0722 20 -95.0722 21 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0.000E+00 -.260E+01 -.105E-02 0.959E-07 0.151E-03 0.106E+02 -.284E-06 -.813E+02 -.109E+02 -.821E-13 0.895E+02 0.212E+00 0.000E+00 -.815E+01 0.958E-03 -.102E-06 0.620E-03 -.106E+02 0.284E-06 0.813E+02 0.109E+02 0.928E-13 -.895E+02 -.212E+00 0.000E+00 0.815E+01 -.958E-03 0.102E-06 -.620E-03 ----------------------------------------------------------------------------------------------- -.211E-09 -.169E-09 0.971E-11 0.670E-12 0.358E-12 -.298E-12 0.622E-14 0.266E-13 -.107E-13 0.161E-10 -.133E-10 0.102E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.27293 -0.00000 3.91570 0.001281 0.000000 -0.009938 5.49259 -0.00000 5.47245 -0.001281 0.000000 0.009938 2.94221 -0.00000 8.86577 -0.000860 0.000000 -0.027339 15.82332 -0.00000 0.52238 0.000860 0.000000 0.027339 22.72370 5.04936 7.86642 -0.005922 -0.006188 0.016932 15.69432 5.04936 1.35731 0.005922 -0.006188 -0.016932 5.86807 3.16409 1.43952 0.005922 0.006188 -0.016932 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6.23832 0.011256 0.089679 -0.010000 24.90229 6.14913 6.15611 0.011256 -0.089679 -0.010000 13.51572 6.14913 3.06762 -0.011256 -0.089679 0.010000 22.37736 3.22367 2.56367 0.086175 -0.003694 0.056185 16.04065 3.22367 6.66006 -0.086175 -0.003694 -0.056185 6.21441 4.98978 6.74227 -0.086175 0.003694 -0.056185 12.55112 4.98978 2.64588 0.086175 0.003694 0.056185 13.00165 -0.00000 7.60472 -0.055532 0.000000 0.028934 5.76388 -0.00000 1.78343 0.055532 0.000000 -0.028934 12.06074 -0.00000 8.90610 -0.002195 0.000000 -0.012100 6.70479 -0.00000 0.48205 0.002195 0.000000 0.012100 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1539724289 eV energy without entropy= -689.1539724289 energy(sigma->0) = -689.15397243 d Force = 0.1145499E-01[ 0.673E-02, 0.162E-01] d Energy = 0.1268139E-01-0.123E-02 d Force =-0.3366409E+01[-0.335E+01,-0.338E+01] d Ewald =-0.4574245E+01 0.121E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012681 1 .order -0.012664 -0.018279 -0.007049 (g-gl).g = 0.649E-01 g.g = 0.529E-01 gl.gl = 0.718E-01 g(Force) = 0.504E-01 g(Stress)= 0.256E-02 ortho =-0.134E-02 gamma = 0.90426 trial = 0.35331 opt step = 0.57508 (harmonic = 0.57508) maximal distance =0.01855099 next E = -689.156167 (d E = -0.01488) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1327574E-02 (-0.1729437E+00) number of electron 560.0000002 magnetization augmentation part 35.1308453 magnetization free energy = -0.677101939678E+03 energy without entropy= -0.677101939678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2694695E-02 (-0.3911213E-02) number of electron 560.0000002 magnetization augmentation part 35.1219058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1246 1.1246 free energy = -0.677104634373E+03 energy without entropy= -0.677104634373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.4412272E-03 (-0.1013813E-03) number of electron 560.0000002 magnetization augmentation part 35.1219058 magnetization free energy = -0.677104193146E+03 energy without entropy= -0.677104193146E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5253 2 -35.5253 3 -35.2021 4 -35.2021 5 -35.1038 6 -35.1038 7 -35.1038 8 -35.1038 9 -39.2646 10 -39.7685 11 -39.1073 12 -39.1073 13 -39.0155 14 -39.0155 15 -39.0155 16 -39.0155 17 -95.0771 18 -95.0771 19 -95.0771 20 -95.0771 21 -94.9025 22 -94.9025 23 -94.9025 24 -94.9025 25 -93.9623 26 -93.9623 27 -93.5753 28 -93.5753 29 -93.3187 30 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6.14695 3.06648 -0.007260 -0.088214 0.011084 22.38844 3.22260 2.56203 0.086407 0.000867 0.056820 16.04770 3.22260 6.65956 -0.086407 0.000867 -0.056820 6.21661 4.98810 6.74260 -0.086407 -0.000867 -0.056820 12.55736 4.98810 2.64508 0.086407 -0.000867 0.056820 13.00929 -0.00000 7.60628 -0.104224 0.000000 0.033324 5.76468 -0.00000 1.78140 0.104224 0.000000 -0.033324 12.06682 -0.00000 8.90651 -0.012788 0.000000 -0.020485 6.70715 -0.00000 0.48117 0.012788 0.000000 0.020485 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1568477026 eV energy without entropy= -689.1568477026 energy(sigma->0) = -689.15684770 d Force = 0.2744597E-02[ 0.127E-02, 0.422E-02] d Energy = 0.2875274E-02-0.131E-03 d Force =-0.2094841E+01[-0.209E+01,-0.210E+01] d Ewald =-0.2855432E+01 0.761E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9220144E-02 (-0.4372096E+00) number of electron 560.0000001 magnetization augmentation part 35.1354686 magnetization free energy = -0.677113854517E+03 energy without entropy= -0.677113854517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.7074932E-02 (-0.9186090E-02) number of electron 560.0000001 magnetization augmentation part 35.1290776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0518 1.0518 free energy = -0.677120929449E+03 energy without entropy= -0.677120929449E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.9452058E-03 (-0.2300309E-03) number of electron 560.0000001 magnetization augmentation part 35.1290776 magnetization free energy = -0.677119984243E+03 energy without entropy= -0.677119984243E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5246 2 -35.5246 3 -35.2049 4 -35.2049 5 -35.1065 6 -35.1065 7 -35.1065 8 -35.1065 9 -39.2689 10 -39.7690 11 -39.1090 12 -39.1090 13 -39.0283 14 -39.0283 15 -39.0283 16 -39.0283 17 -95.0789 18 -95.0789 19 -95.0789 20 -95.0789 21 -94.9029 22 -94.9029 23 -94.9029 24 -94.9029 25 -93.9529 26 -93.9529 27 -93.5799 28 -93.5799 29 -93.3163 30 -93.3163 31 -93.3163 32 -93.3163 33 -74.4621 34 -74.4621 35 -74.4621 36 -74.4621 37 -74.5455 38 -74.5455 39 -74.5455 40 -74.5455 41 -74.6013 42 -74.6013 43 -74.6013 44 -74.6013 45 -74.7220 46 -74.7220 47 -74.7220 48 -74.7220 49 -74.6138 50 -74.6138 51 -74.6138 52 -74.6138 53 -74.5643 54 -74.5643 55 -74.5643 56 -74.5643 57 -74.6360 58 -74.6360 59 -74.6360 60 -74.6360 61 -74.2047 62 -74.2047 63 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2.00000 102 -8.8752 2.00000 103 -8.3519 2.00000 104 -8.3194 2.00000 105 -8.1003 2.00000 106 -8.0754 2.00000 107 -7.9631 2.00000 108 -7.9078 2.00000 109 -7.8626 2.00000 110 -7.8417 2.00000 111 -7.7963 2.00000 112 -7.7472 2.00000 113 -7.7247 2.00000 114 -7.7079 2.00000 115 -7.6714 2.00000 116 -7.6655 2.00000 117 -7.6473 2.00000 118 -7.6375 2.00000 119 -7.6025 2.00000 120 -7.5523 2.00000 121 -7.4855 2.00000 122 -7.4275 2.00000 123 -7.4130 2.00000 124 -7.2795 2.00000 125 -7.2044 2.00000 126 -7.1603 2.00000 127 -7.1367 2.00000 128 -7.0820 2.00000 129 -6.9537 2.00000 130 -6.8947 2.00000 131 -6.7640 2.00000 132 -6.7609 2.00000 133 -6.7581 2.00000 134 -6.7189 2.00000 135 -6.7069 2.00000 136 -6.6435 2.00000 137 -6.5891 2.00000 138 -6.5067 2.00000 139 -6.4810 2.00000 140 -6.4162 2.00000 141 -6.4152 2.00000 142 -6.3802 2.00000 143 -6.2943 2.00000 144 -6.2854 2.00000 145 -6.1439 2.00000 146 -6.1210 2.00000 147 -5.9494 2.00000 148 -5.9037 2.00000 149 -5.6566 2.00000 150 -5.6461 2.00000 151 -5.4805 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2.00000 202 -2.8188 2.00000 203 -2.7791 2.00000 204 -2.7769 2.00000 205 -2.7554 2.00000 206 -2.7198 2.00000 207 -2.7104 2.00000 208 -2.6558 2.00000 209 -2.5967 2.00000 210 -2.5526 2.00000 211 -2.5266 2.00000 212 -2.4678 2.00000 213 -2.4635 2.00000 214 -2.4601 2.00000 215 -2.4053 2.00000 216 -2.4037 2.00000 217 -2.3485 2.00000 218 -2.3302 2.00000 219 -2.2355 2.00000 220 -2.1887 2.00000 221 -2.1676 2.00000 222 -2.1348 2.00000 223 -2.0636 2.00000 224 -2.0161 2.00000 225 -1.9615 2.00000 226 -1.9610 2.00000 227 -1.9445 2.00000 228 -1.9309 2.00000 229 -1.8722 2.00000 230 -1.7748 2.00000 231 -1.7655 2.00000 232 -1.7650 2.00000 233 -1.7606 2.00000 234 -1.7385 2.00000 235 -1.7189 2.00000 236 -1.6937 2.00000 237 -1.6209 2.00000 238 -1.5792 2.00000 239 -1.4814 2.00000 240 -1.4659 2.00000 241 -1.4625 2.00000 242 -1.4383 2.00000 243 -1.3693 2.00000 244 -1.3507 2.00000 245 -1.3204 2.00000 246 -1.2855 2.00000 247 -1.2636 2.00000 248 -1.2363 2.00000 249 -1.2269 2.00000 250 -1.2072 2.00000 251 -1.1893 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0.027834 20.30513 1.82971 5.87854 0.012554 0.025859 -0.017399 18.15303 1.82971 3.33844 -0.012554 0.025859 0.017399 8.31593 6.37588 3.42304 -0.012554 -0.025859 0.017399 10.46803 6.37588 5.96314 0.012554 -0.025859 -0.017399 19.21267 1.61869 6.96536 0.000976 -0.070354 0.022464 19.24549 1.61869 2.25162 -0.000976 -0.070354 -0.022464 9.40839 6.58690 2.33622 -0.000976 0.070354 -0.022464 9.37557 6.58690 7.04996 0.000976 0.070354 0.022464 3.69155 2.06388 3.14908 0.004551 -0.003919 0.001374 15.09241 2.06388 6.23710 -0.004551 -0.003919 -0.001374 24.92951 6.14171 6.15250 -0.004551 0.003919 -0.001374 13.52865 6.14171 3.06448 0.004551 0.003919 0.001374 22.40333 3.22062 2.55963 -0.003883 0.021911 0.005742 16.05483 3.22062 6.65735 0.003883 0.021911 -0.005742 6.21773 4.98497 6.74195 0.003883 -0.021911 -0.005742 12.56623 4.98497 2.64423 -0.003883 -0.021911 0.005742 13.01728 -0.00000 7.60838 -0.072182 0.000000 0.019324 5.76668 -0.00000 1.77779 0.072182 0.000000 -0.019324 12.07390 -0.00000 8.90623 -0.015954 0.000000 -0.028823 6.71007 -0.00000 0.47994 0.015954 0.000000 0.028823 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1743272640 eV energy without entropy= -689.1743272640 energy(sigma->0) = -689.17432726 d Force = 0.1684607E-01[ 0.113E-01, 0.224E-01] d Energy = 0.1747956E-01-0.633E-03 d Force =-0.6651113E+01[-0.664E+01,-0.667E+01] d Ewald =-0.6030959E+01-0.620E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.017480 1 .order -0.017472 -0.022734 -0.012210 (g-gl).g = 0.577E-01 g.g = 0.716E-01 gl.gl = 0.529E-01 g(Force) = 0.706E-01 g(Stress)= 0.103E-02 ortho = 0.595E-02 gamma = 1.09027 trial = 0.29115 opt step = 0.62894 (harmonic = 0.62894) maximal distance =0.02316118 next E = -689.181403 (d E = -0.02455) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3109166E-02 (-0.5865813E+00) number of electron 560.0000000 magnetization augmentation part 35.1468974 magnetization free energy = -0.677117820283E+03 energy without entropy= -0.677117820283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.9108382E-02 (-0.1205327E-01) number of electron 560.0000000 magnetization augmentation part 35.1389630 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0653 1.0653 free energy = -0.677126928664E+03 energy without entropy= -0.677126928664E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.1290666E-02 (-0.3240706E-03) number of electron 560.0000000 magnetization augmentation part 35.1393212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4775 1.0352 1.9199 free energy = -0.677125637999E+03 energy without entropy= -0.677125637999E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4064 total energy-change (2. order) : 0.3358075E-03 (-0.1391145E-03) number of electron 560.0000000 magnetization augmentation part 35.1393212 magnetization free energy = -0.677125302191E+03 energy without entropy= -0.677125302191E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5238 2 -35.5238 3 -35.2135 4 -35.2135 5 -35.1124 6 -35.1124 7 -35.1124 8 -35.1124 9 -39.2800 10 -39.7697 11 -39.1138 12 -39.1138 13 -39.0452 14 -39.0452 15 -39.0452 16 -39.0452 17 -95.0804 18 -95.0804 19 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-0.7567 2.00000 276 -0.7352 2.00000 277 -0.7330 2.00000 278 -0.7232 2.00000 279 -0.6000 2.00000 280 -0.5841 2.00000 281 4.3228 0.00000 282 5.3393 0.00000 283 5.5825 0.00000 284 5.9957 0.00000 285 6.1697 0.00000 286 6.2240 0.00000 287 6.2473 0.00000 288 6.4108 0.00000 289 6.4207 0.00000 290 6.4729 0.00000 291 6.7734 0.00000 292 6.8050 0.00000 293 6.8543 0.00000 294 6.9416 0.00000 295 7.0461 0.00000 296 7.0808 0.00000 297 7.1319 0.00000 298 7.1834 0.00000 299 7.2717 0.00000 300 7.3619 0.00000 301 7.4502 0.00000 302 7.4540 0.00000 303 7.4910 0.00000 304 7.5391 0.00000 305 7.5628 0.00000 306 7.5989 0.00000 307 7.6205 0.00000 308 7.6371 0.00000 309 7.7179 0.00000 310 7.7463 0.00000 311 7.7734 0.00000 312 7.7866 0.00000 313 7.8315 0.00000 314 7.8500 0.00000 315 7.9360 0.00000 316 7.9565 0.00000 317 7.9720 0.00000 318 7.9722 0.00000 319 8.0030 0.00000 320 8.0104 0.00000 321 8.0220 0.00000 322 8.0370 0.00000 323 8.1201 0.00000 324 8.1410 0.00000 325 8.2037 0.00000 326 8.2401 0.00000 327 8.2475 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2.06402 6.23588 -0.018494 -0.118401 0.011166 24.94694 6.13564 6.14949 -0.018494 0.118401 0.011166 13.53677 6.13564 3.06216 0.018494 0.118401 -0.011166 22.42061 3.21832 2.55685 -0.113746 0.047122 -0.056353 16.06310 3.21832 6.65479 0.113746 0.047122 0.056353 6.21902 4.98134 6.74118 0.113746 -0.047122 0.056353 12.57654 4.98134 2.64325 -0.113746 -0.047122 -0.056353 13.02655 -0.00000 7.61082 -0.036600 0.000000 0.004016 5.76900 -0.00000 1.77361 0.036600 0.000000 -0.004016 12.08211 -0.00000 8.90591 -0.019025 0.000000 -0.041118 6.71345 -0.00000 0.47852 0.019025 0.000000 0.041118 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1816381650 eV energy without entropy= -689.1816381650 energy(sigma->0) = -689.18163817 d Force = 0.6351222E-02[-0.448E-03, 0.132E-01] d Energy = 0.7310901E-02-0.960E-03 d Force =-0.7681741E+01[-0.766E+01,-0.770E+01] d Ewald =-0.6950873E+01-0.731E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5207874E-02 (-0.5692236E+00) number of electron 560.0000000 magnetization augmentation part 35.1447194 magnetization free energy = -0.677130845872E+03 energy without entropy= -0.677130845872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5056 total energy-change (2. order) :-0.9619287E-02 (-0.1220995E-01) number of electron 560.0000000 magnetization augmentation part 35.1353805 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0619 1.0619 free energy = -0.677140465159E+03 energy without entropy= -0.677140465159E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1233188E-02 (-0.3106351E-03) number of electron 560.0000000 magnetization augmentation part 35.1343980 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 1.0262 1.8829 free energy = -0.677139231971E+03 energy without entropy= -0.677139231971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4000 total energy-change (2. order) : 0.3423537E-03 (-0.1319082E-03) number of electron 560.0000000 magnetization augmentation part 35.1343980 magnetization free energy = -0.677138889617E+03 energy without entropy= -0.677138889617E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5329 2 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7.9625 0.00000 318 7.9719 0.00000 319 8.0006 0.00000 320 8.0130 0.00000 321 8.0137 0.00000 322 8.0295 0.00000 323 8.1102 0.00000 324 8.1290 0.00000 325 8.1979 0.00000 326 8.2397 0.00000 327 8.2436 0.00000 328 8.2473 0.00000 329 8.2764 0.00000 330 8.3973 0.00000 331 8.4554 0.00000 332 8.4632 0.00000 333 8.4787 0.00000 334 8.5006 0.00000 335 8.5568 0.00000 336 8.5649 0.00000 337 8.5681 0.00000 338 8.5790 0.00000 339 8.6017 0.00000 340 8.6348 0.00000 341 8.6838 0.00000 342 8.7001 0.00000 343 8.7255 0.00000 344 8.7953 0.00000 345 8.8173 0.00000 346 8.8321 0.00000 347 8.8326 0.00000 348 8.8393 0.00000 349 8.8732 0.00000 350 8.8778 0.00000 351 8.9351 0.00000 352 8.9908 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2490 2.00000 2 -28.2490 2.00000 3 -27.9568 2.00000 4 -27.9568 2.00000 5 -27.8479 2.00000 6 -27.8479 2.00000 7 -27.8416 2.00000 8 -27.8416 2.00000 9 -23.5234 2.00000 10 -23.5164 2.00000 11 -23.4589 2.00000 12 -23.4547 2.00000 13 -23.3021 2.00000 14 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-0.045603 -0.028214 19.25643 1.60703 6.96173 0.008454 -0.000545 -0.021284 19.25057 1.60703 2.24510 -0.008454 -0.000545 0.021284 9.40007 6.58702 2.33343 -0.008454 0.000545 0.021284 9.40592 6.58702 7.05006 0.008454 0.000545 -0.021284 3.69392 2.06241 3.14818 0.019490 -0.096817 -0.006929 15.11206 2.06241 6.23530 -0.019490 -0.096817 0.006929 24.96257 6.13165 6.14698 -0.019490 0.096817 0.006929 13.54443 6.13165 3.05986 0.019490 0.096817 -0.006929 22.43482 3.21684 2.55318 -0.093395 0.047494 -0.040670 16.07218 3.21684 6.65365 0.093395 0.047494 0.040670 6.22167 4.97721 6.74198 0.093395 -0.047494 0.040670 12.58431 4.97721 2.64151 -0.093395 -0.047494 -0.040670 13.03437 -0.00000 7.61380 0.048869 -0.000000 -0.017769 5.77161 -0.00000 1.76969 -0.048869 -0.000000 0.017769 12.08918 -0.00000 8.90580 -0.014734 -0.000000 0.005330 6.71681 -0.00000 0.47769 0.014734 -0.000000 -0.005330 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1955005314 eV energy without entropy= -689.1955005314 energy(sigma->0) = -689.19550053 d Force = 0.1262274E-01[ 0.655E-02, 0.187E-01] d Energy = 0.1386237E-01-0.124E-02 d Force =-0.1278233E+01[-0.125E+01,-0.131E+01] d Ewald =-0.1427487E+01 0.149E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013862 1 .order -0.012967 -0.019029 -0.006905 (g-gl).g = 0.744E-01 g.g = 0.630E-01 gl.gl = 0.716E-01 g(Force) = 0.625E-01 g(Stress)= 0.474E-03 ortho =-0.707E-03 gamma = 1.03888 trial = 0.30564 opt step = 0.47972 (harmonic = 0.47972) maximal distance =0.02004873 next E = -689.196572 (d E = -0.01493) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.6794444E-03 (-0.1846596E+00) number of electron 560.0000000 magnetization augmentation part 35.1375286 magnetization free energy = -0.677138552526E+03 energy without entropy= -0.677138552526E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) :-0.3118268E-02 (-0.3985233E-02) number of electron 560.0000000 magnetization augmentation part 35.1322570 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0786 1.0786 free energy = -0.677141670795E+03 energy without entropy= -0.677141670795E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.4232275E-03 (-0.9082619E-04) number of electron 560.0000000 magnetization augmentation part 35.1322570 magnetization free energy = -0.677141247567E+03 energy without entropy= -0.677141247567E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5401 2 -35.5401 3 -35.2327 4 -35.2327 5 -35.1254 6 -35.1254 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0.61693 -1.10895 -0.74370 0.00000 0.00000 -0.28051 external pressure = -0.41 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1542.23 direct lattice vectors reciprocal lattice vectors 19.708341776 0.000000000 -0.178859336 0.050783143 -0.061043606 0.004760919 9.854170888 8.190865994 -0.089429668 0.000000000 0.122087213 0.000000000 -0.896419493 0.000000000 9.561809083 0.000949929 0.000000000 0.104671776 length of vectors 19.709153361 12.814170566 9.603736817 0.079548198 0.122087213 0.104676086 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.137E+03 0.428E-05 0.629E+02 0.136E+03 -.741E-12 -.632E+02 0.925E+00 -.136E-19 0.307E+00 0.312E-01 -.220E-05 0.882E-03 0.137E+03 -.428E-05 -.629E+02 -.136E+03 0.680E-12 0.632E+02 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0.049215 9.41419 6.58729 7.05039 0.015350 -0.030540 -0.049215 3.69462 2.06149 3.14798 0.020155 -0.082851 -0.004220 15.11730 2.06149 6.23497 -0.020155 -0.082851 0.004220 24.97147 6.12938 6.14554 -0.020155 0.082851 0.004220 13.54879 6.12938 3.05855 0.020155 0.082851 -0.004220 22.44291 3.21600 2.55109 -0.081641 0.047935 -0.031614 16.07735 3.21600 6.65300 0.081641 0.047935 0.031614 6.22318 4.97486 6.74243 0.081641 -0.047935 0.031614 12.58874 4.97486 2.64052 -0.081641 -0.047935 -0.031614 13.03883 -0.00000 7.61549 0.098825 0.000000 -0.030342 5.77310 -0.00000 1.76746 -0.098825 0.000000 0.030342 12.09320 -0.00000 8.90574 -0.012355 0.000000 0.032643 6.71872 -0.00000 0.47721 0.012355 0.000000 -0.032643 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.1980240778 eV energy without entropy= -689.1980240778 energy(sigma->0) = -689.19802408 d Force = 0.1971590E-02[ 0.212E-03, 0.373E-02] d Energy = 0.2523546E-02-0.552E-03 d Force =-0.7013989E+00[-0.693E+00,-0.710E+00] d Ewald =-0.7829221E+00 0.815E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2673496E-02 (-0.5813882E+00) number of electron 559.9999999 magnetization augmentation part 35.1217423 magnetization free energy = -0.677144344291E+03 energy without entropy= -0.677144344291E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.9502580E-02 (-0.1259338E-01) number of electron 559.9999999 magnetization augmentation part 35.1186396 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0812 1.0812 free energy = -0.677153846870E+03 energy without entropy= -0.677153846870E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) : 0.1496064E-02 (-0.3204879E-03) number of electron 559.9999999 magnetization augmentation part 35.1193495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 1.0397 1.8981 free energy = -0.677152350807E+03 energy without entropy= -0.677152350807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3622412E-03 (-0.1701932E-03) number of electron 559.9999999 magnetization augmentation part 35.1193495 magnetization free energy = -0.677151988565E+03 energy without entropy= -0.677151988565E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 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3.90940 0.016531 0.047252 -0.018902 20.60162 5.15921 6.09689 0.071795 0.023716 -0.053436 17.94344 5.15921 3.10046 -0.071795 0.023716 0.053436 8.08239 3.02522 3.19206 -0.071795 -0.023716 0.053436 10.74057 3.02522 6.18850 0.071795 -0.023716 -0.053436 20.71946 6.74896 4.24012 0.030631 0.022215 -0.001555 17.82560 6.74896 4.95722 -0.030631 0.022215 0.001555 7.96455 1.43547 5.04883 -0.030631 -0.022215 0.001555 10.85841 1.43547 4.33173 0.030631 -0.022215 -0.001555 20.23743 1.41568 9.05135 -0.009300 -0.047829 -0.035195 18.30763 1.41568 0.14600 0.009300 -0.047829 0.035195 8.44658 6.76874 0.23760 0.009300 0.047829 0.035195 10.37638 6.76874 9.14296 -0.009300 0.047829 -0.035195 21.13887 3.02835 1.32924 -0.001278 0.006469 -0.008275 17.40619 3.02835 7.86810 0.001278 0.006469 0.008275 7.54514 5.15608 7.95971 0.001278 -0.006469 0.008275 11.27782 5.15608 1.42085 -0.001278 -0.006469 -0.008275 22.65800 5.47086 4.84294 0.008512 0.012762 0.028507 15.88706 5.47086 4.35441 -0.008512 0.012762 -0.028507 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19.28981 1.59809 6.95756 0.008217 0.007750 -0.016026 19.25525 1.59809 2.23979 -0.008217 0.007750 0.016026 9.39420 6.58634 2.33139 -0.008217 -0.007750 0.016026 9.42876 6.58634 7.04916 0.008217 -0.007750 -0.016026 3.69629 2.05831 3.14715 0.014037 0.023285 0.008070 15.12667 2.05831 6.23341 -0.014037 0.023285 -0.008070 24.98772 6.12611 6.14180 -0.014037 -0.023285 -0.008070 13.55734 6.12611 3.05554 0.014037 -0.023285 0.008070 22.45673 3.21495 2.54607 0.042257 0.026403 0.040737 16.08834 3.21495 6.65127 -0.042257 0.026403 -0.040737 6.22729 4.96948 6.74288 -0.042257 -0.026403 -0.040737 12.59568 4.96948 2.63768 0.042257 -0.026403 0.040737 13.04863 -0.00000 7.61669 0.089525 0.000000 -0.028171 5.77433 -0.00000 1.76387 -0.089525 0.000000 0.028171 12.10035 -0.00000 8.90495 -0.012127 0.000000 0.080202 6.72261 -0.00000 0.47561 0.012127 0.000000 -0.080202 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2122427140 eV energy without entropy= -689.2122427140 energy(sigma->0) = -689.21224271 d Force = 0.1390845E-01[ 0.755E-02, 0.203E-01] d Energy = 0.1421864E-01-0.310E-03 d Force = 0.2698408E+01[ 0.272E+01, 0.268E+01] d Ewald = 0.3901293E+01-0.120E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014219 1 .order -0.014075 -0.021507 -0.006644 (g-gl).g = 0.539E-01 g.g = 0.593E-01 gl.gl = 0.630E-01 g(Force) = 0.585E-01 g(Stress)= 0.798E-03 ortho = 0.454E-02 gamma = 0.85556 trial = 0.34045 opt step = 0.49263 (harmonic = 0.49263) maximal distance =0.01931014 next E = -689.213584 (d E = -0.01556) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.1506860E-02 (-0.1172418E+00) number of electron 559.9999998 magnetization augmentation part 35.1142857 magnetization free energy = -0.677150843947E+03 energy without entropy= -0.677150843947E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.2010859E-02 (-0.2619240E-02) number of electron 559.9999998 magnetization augmentation part 35.1130064 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0773 1.0773 free energy = -0.677152854806E+03 energy without entropy= -0.677152854806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.3127458E-03 (-0.6186275E-04) number of electron 559.9999998 magnetization augmentation part 35.1130064 magnetization free energy = -0.677152542060E+03 energy without entropy= -0.677152542060E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5423 2 -35.5423 3 -35.2397 4 -35.2397 5 -35.1293 6 -35.1293 7 -35.1293 8 -35.1293 9 -39.2617 10 -39.7323 11 -39.1267 12 -39.1267 13 -39.0632 14 -39.0632 15 -39.0632 16 -39.0632 17 -95.0926 18 -95.0926 19 -95.0926 20 -95.0926 21 -94.9047 22 -94.9047 23 -94.9047 24 -94.9047 25 -93.9457 26 -93.9457 27 -93.5869 28 -93.5869 29 -93.3336 30 -93.3336 31 -93.3336 32 -93.3336 33 -74.4687 34 -74.4687 35 -74.4687 36 -74.4687 37 -74.5514 38 -74.5514 39 -74.5514 40 -74.5514 41 -74.5915 42 -74.5915 43 -74.5915 44 -74.5915 45 -74.7324 46 -74.7324 47 -74.7324 48 -74.7324 49 -74.6193 50 -74.6193 51 -74.6193 52 -74.6193 53 -74.5618 54 -74.5618 55 -74.5618 56 -74.5618 57 -74.6852 58 -74.6852 59 -74.6852 60 -74.6852 61 -74.2152 62 -74.2152 63 -74.2152 64 -74.2152 65 -75.7458 66 -75.7458 67 -75.2107 68 -75.2107 69 -75.2775 70 -75.2775 71 -75.2775 72 -75.2775 73 -74.8863 74 -74.8863 75 -74.8863 76 -74.8863 77 -75.2969 78 -75.2969 79 -75.2969 80 -75.2969 81 -75.1433 82 -75.1433 83 -75.1433 84 -75.1433 85 -75.1895 86 -75.1895 87 -39.0047 88 -39.0047 89 -39.5128 90 -39.5128 91 -38.1974 92 -38.1974 93 -39.3447 94 -39.3447 95 -38.3415 96 -38.3414 97 -38.3415 98 -38.3414 99 -38.9220 100 -38.9220 101 -38.9220 102 -38.9220 103 -38.1823 104 -38.1823 105 -38.1823 106 -38.1823 107 -38.6942 108 -38.6942 109 -38.6942 110 -38.6942 111 -38.9442 112 -38.9441 113 -38.9442 114 -38.9441 115 -39.0044 116 -39.0044 117 -39.0044 118 -39.0044 119 -38.6866 120 -38.6867 121 -38.6866 122 -38.6867 123 -38.3571 124 -38.3571 125 -38.3571 126 -38.3571 127 -38.6806 128 -38.6806 129 -38.8896 130 -38.8896 E-fermi : -0.2536 XC(G=0): -8.4871 alpha+bet : -7.6381 Fermi energy: -0.2536222140 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2583 2.00000 2 -28.2583 2.00000 3 -27.9706 2.00000 4 -27.9706 2.00000 5 -27.8565 2.00000 6 -27.8565 2.00000 7 -27.8503 2.00000 8 -27.8502 2.00000 9 -23.5104 2.00000 10 -23.5017 2.00000 11 -23.4447 2.00000 12 -23.4423 2.00000 13 -23.3111 2.00000 14 -23.3038 2.00000 15 -23.2504 2.00000 16 -23.2448 2.00000 17 -20.4539 2.00000 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2.33087 -0.005340 0.002482 0.002591 9.43528 6.58591 7.04862 0.005340 0.002482 -0.002591 3.69704 2.05689 3.14678 0.011910 0.069934 0.013784 15.13086 2.05689 6.23271 -0.011910 0.069934 -0.013784 24.99498 6.12465 6.14013 -0.011910 -0.069934 -0.013784 13.56116 6.12465 3.05420 0.011910 -0.069934 0.013784 22.46290 3.21448 2.54383 0.096481 0.017658 0.072043 16.09325 3.21448 6.65050 -0.096481 0.017658 -0.072043 6.22912 4.96707 6.74308 -0.096481 -0.017658 -0.072043 12.59877 4.96707 2.63641 0.096481 -0.017658 0.072043 13.05301 -0.00000 7.61723 0.085438 -0.000000 -0.027168 5.77489 -0.00000 1.76226 -0.085438 -0.000000 0.027168 12.10354 -0.00000 8.90459 -0.011975 -0.000000 0.101079 6.72436 -0.00000 0.47489 0.011975 -0.000000 -0.101079 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2143547465 eV energy without entropy= -689.2143547465 energy(sigma->0) = -689.21435475 d Force = 0.2443535E-02[ 0.151E-02, 0.337E-02] d Energy = 0.2112032E-02 0.332E-03 d Force = 0.1220583E+01[ 0.122E+01, 0.122E+01] d Ewald = 0.1754330E+01-0.534E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.6133053E-02 (-0.6342093E+00) number of electron 559.9999999 magnetization augmentation part 35.0958569 magnetization free energy = -0.677146721753E+03 energy without entropy= -0.677146721753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.9637224E-02 (-0.1389648E-01) number of electron 559.9999999 magnetization augmentation part 35.1143758 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0464 1.0464 free energy = -0.677156358977E+03 energy without entropy= -0.677156358977E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1425647E-02 (-0.3588680E-03) number of electron 559.9999999 magnetization augmentation part 35.1192841 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4086 1.0244 1.7928 free energy = -0.677154933331E+03 energy without entropy= -0.677154933331E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4032 total energy-change (2. order) : 0.3369994E-03 (-0.1958806E-03) number of electron 559.9999999 magnetization augmentation part 35.1192841 magnetization free energy = -0.677154596332E+03 energy without entropy= -0.677154596332E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5321 2 -35.5321 3 -35.2404 4 -35.2404 5 -35.1274 6 -35.1274 7 -35.1274 8 -35.1274 9 -39.2372 10 -39.7112 11 -39.1131 12 -39.1131 13 -39.0686 14 -39.0686 15 -39.0686 16 -39.0686 17 -95.0955 18 -95.0955 19 -95.0955 20 -95.0955 21 -94.9053 22 -94.9053 23 -94.9053 24 -94.9053 25 -93.9412 26 -93.9412 27 -93.5807 28 -93.5807 29 -93.3236 30 -93.3236 31 -93.3236 32 -93.3236 33 -74.4578 34 -74.4578 35 -74.4578 36 -74.4578 37 -74.5558 38 -74.5558 39 -74.5558 40 -74.5558 41 -74.6173 42 -74.6173 43 -74.6173 44 -74.6173 45 -74.7365 46 -74.7365 47 -74.7365 48 -74.7365 49 -74.6203 50 -74.6203 51 -74.6203 52 -74.6203 53 -74.5601 54 -74.5601 55 -74.5601 56 -74.5601 57 -74.6581 58 -74.6581 59 -74.6581 60 -74.6581 61 -74.2219 62 -74.2219 63 -74.2219 64 -74.2219 65 -75.7377 66 -75.7377 67 -75.1761 68 -75.1761 69 -75.2747 70 -75.2747 71 -75.2747 72 -75.2747 73 -74.8873 74 -74.8873 75 -74.8873 76 -74.8873 77 -75.3002 78 -75.3002 79 -75.3002 80 -75.3002 81 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0.004040 2.92993 -0.00000 8.84561 0.010077 -0.000000 -0.015235 15.90152 -0.00000 0.52824 -0.010077 0.000000 0.015235 22.80542 5.02295 7.84438 0.000242 0.000659 0.008051 15.76081 5.02295 1.33879 -0.000242 0.000659 -0.008051 5.89342 3.15118 1.43413 -0.000242 -0.000659 -0.008051 12.93803 3.15118 7.93972 0.000242 -0.000659 0.008051 9.41572 -0.00000 4.68693 0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.48203 4.08707 4.73460 0.000000 0.000000 0.000000 14.34942 4.08707 4.63926 0.000000 0.000000 0.000000 19.51293 4.06031 2.19248 0.004800 0.023268 -0.013984 19.05330 4.06031 6.99069 -0.004800 0.023268 0.013984 9.18591 4.11383 7.08603 -0.004800 -0.023268 0.013984 9.64554 4.11383 2.28782 0.004800 -0.023268 -0.013984 21.17681 5.40236 4.74016 0.090985 0.046374 -0.031253 17.38942 5.40236 4.44301 -0.090985 0.046374 0.031253 7.52203 2.77178 4.53835 -0.090985 -0.046374 0.031253 11.30942 2.77178 4.83550 0.090985 -0.046374 -0.031253 16.90064 2.74643 9.24144 -0.036272 -0.019168 -0.006259 21.66559 2.74643 -0.05827 0.036272 -0.019168 0.006259 11.79820 5.42770 0.03707 0.036272 0.019168 0.006259 7.03325 5.42770 9.33678 -0.036272 0.019168 -0.006259 3.92504 -0.00000 2.56081 -0.007886 -0.000000 -0.019813 14.90641 -0.00000 6.81304 0.007886 0.000000 0.019813 2.13830 -0.00000 5.73547 0.010575 -0.000000 -0.003433 16.69315 -0.00000 3.63839 -0.010575 0.000000 0.003433 23.18338 6.37525 1.08166 0.014981 -0.011128 0.007776 15.38285 6.37525 8.10151 -0.014981 -0.011128 -0.007776 5.51546 1.79888 8.19685 -0.014981 0.011128 -0.007776 13.31599 1.79888 1.17700 0.014981 0.011128 0.007776 20.28549 3.80666 8.58994 -0.028866 0.068725 -0.059823 18.28074 3.80666 0.59323 0.028866 0.068725 0.059823 8.41335 4.36747 0.68857 0.028866 -0.068725 0.059823 10.41810 4.36747 8.68528 -0.028866 -0.068725 -0.059823 20.76854 4.33688 3.81055 -0.013420 -0.039685 0.005531 17.79769 4.33688 5.37262 0.013420 -0.039685 -0.005531 7.93030 3.83726 5.46796 0.013420 0.039685 -0.005531 10.90115 3.83726 3.90589 -0.013420 0.039685 0.005531 20.61333 5.15673 6.08836 -0.007298 -0.016007 0.012193 17.95290 5.15673 3.09481 0.007298 -0.016007 -0.012193 8.08551 3.01741 3.19015 0.007298 0.016007 -0.012193 10.74594 3.01741 6.18370 -0.007298 0.016007 0.012193 20.73021 6.73994 4.22521 0.005493 -0.013298 0.010688 17.83602 6.73994 4.95796 -0.005493 -0.013298 -0.010688 7.96863 1.43419 5.05330 -0.005493 0.013298 -0.010688 10.86282 1.43419 4.32055 0.005493 0.013298 0.010688 20.24492 1.41285 9.03856 -0.008272 -0.020924 -0.023979 18.32131 1.41285 0.14461 0.008272 -0.020924 0.023979 8.45392 6.76129 0.23995 0.008272 0.020924 0.023979 10.37753 6.76129 9.13390 -0.008272 0.020924 -0.023979 21.14931 3.02131 1.32124 -0.013758 0.004805 -0.009483 17.41692 3.02131 7.86193 0.013758 0.004805 0.009483 7.54953 5.15282 7.95727 0.013758 -0.004805 0.009483 11.28192 5.15282 1.41658 -0.013758 -0.004805 -0.009483 22.66908 5.46423 4.83392 -0.105918 -0.002565 0.022375 15.89715 5.46423 4.34925 0.105918 -0.002565 -0.022375 6.02976 2.70990 4.44459 0.105918 0.002565 -0.022375 12.80169 2.70990 4.92926 -0.105918 0.002565 0.022375 3.40318 2.70229 0.13189 -0.058699 -0.008461 0.022888 15.42827 2.70229 9.24196 0.058699 -0.008461 -0.022888 25.29566 5.47185 9.14662 0.058699 0.008461 -0.022888 13.27057 5.47185 0.03655 -0.058699 0.008461 0.022888 0.79131 -0.00000 2.12221 0.038678 -0.000000 0.035159 18.04014 -0.00000 7.25164 -0.038678 0.000000 -0.035159 9.83265 -0.00000 6.70274 0.116018 -0.000000 0.138667 8.99880 -0.00000 2.67111 -0.116018 0.000000 -0.138667 3.60518 2.83880 6.16631 0.026840 0.041987 0.001238 15.22627 2.83880 3.20754 -0.026840 0.041987 -0.001238 25.09366 5.33534 3.11220 -0.026840 -0.041987 -0.001238 13.47257 5.33534 6.07097 0.026840 -0.041987 0.001238 20.16865 5.89378 1.47103 -0.008924 -0.030781 0.045301 18.39758 5.89378 7.71214 0.008924 -0.030781 -0.045301 8.53019 2.28035 7.80748 0.008924 0.030781 -0.045301 10.30126 2.28035 1.56637 -0.008924 0.030781 0.045301 19.53937 2.19611 6.21676 0.000616 0.043159 -0.037650 19.02686 2.19611 2.96641 -0.000616 0.043159 0.037650 9.15947 5.97802 3.06175 -0.000616 -0.043159 0.037650 9.67198 5.97802 6.31210 0.000616 -0.043159 -0.037650 3.57259 3.03212 3.22961 -0.067320 -0.078777 -0.069230 15.25886 3.03212 6.14424 0.067320 -0.078777 0.069230 25.12625 5.14201 6.04890 0.067320 0.078777 0.069230 13.43998 5.14201 3.13427 -0.067320 0.078777 -0.069230 12.11555 -0.00000 7.92314 0.019957 0.000000 -0.009384 6.71589 -0.00000 1.45071 -0.019957 0.000000 0.009384 1.78040 -0.00000 2.04822 -0.064273 0.000000 -0.039940 17.05105 -0.00000 7.32563 0.064273 -0.000000 0.039940 0.65867 -0.00000 3.09192 -0.072582 0.000000 -0.060295 18.17278 -0.00000 6.28193 0.072582 -0.000000 0.060295 10.77144 -0.00000 7.07278 -0.115558 0.000000 -0.013361 8.06001 -0.00000 2.30107 0.115558 0.000000 0.013361 9.27606 -0.00000 7.50300 0.051289 0.000000 -0.121408 9.55539 -0.00000 1.87085 -0.051289 -0.000000 0.121408 4.23531 2.49985 6.87386 -0.003089 -0.012059 -0.023904 14.59614 2.49985 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19.31303 1.59010 6.94988 -0.001666 -0.041878 0.051940 19.25319 1.59010 2.23329 0.001666 -0.041878 -0.051940 9.38580 6.58404 2.32863 0.001666 0.041878 -0.051940 9.44564 6.58404 7.04522 -0.001666 0.041878 0.051940 3.69738 2.05479 3.14530 0.008445 0.064122 0.007977 15.13407 2.05479 6.22855 -0.008445 0.064122 -0.007977 25.00146 6.11934 6.13321 -0.008445 -0.064122 -0.007977 13.56477 6.11934 3.04996 0.008445 -0.064122 0.007977 22.47009 3.21329 2.53817 0.068294 0.017057 0.054196 16.09614 3.21329 6.64500 -0.068294 0.017057 -0.054196 6.22875 4.96084 6.74034 -0.068294 -0.017057 -0.054196 12.60270 4.96084 2.63351 0.068294 -0.017057 0.054196 13.05898 -0.00000 7.61533 0.017838 -0.000000 -0.011876 5.77247 -0.00000 1.75852 -0.017838 0.000000 0.011876 12.10545 -0.00000 8.90288 -0.012784 0.000000 0.032981 6.72600 -0.00000 0.47097 0.012784 0.000000 -0.032981 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2300919957 eV energy without entropy= -689.2300919957 energy(sigma->0) = -689.23009200 d Force = 0.1494501E-01[ 0.748E-02, 0.224E-01] d Energy = 0.1573725E-01-0.792E-03 d Force = 0.4721825E+00[ 0.489E+00, 0.455E+00] d Ewald = 0.6085735E+01-0.561E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.015737 1 .order -0.015212 -0.022969 -0.007456 (g-gl).g = 0.521E-01 g.g = 0.555E-01 gl.gl = 0.593E-01 g(Force) = 0.517E-01 g(Stress)= 0.380E-02 ortho = 0.732E-02 gamma = 0.87874 trial = 0.37089 opt step = 0.54916 (harmonic = 0.54916) maximal distance =0.02067836 next E = -689.231359 (d E = -0.01700) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.6002532E-02 (-0.1477510E+00) number of electron 559.9999998 magnetization augmentation part 35.1085943 magnetization free energy = -0.677148930799E+03 energy without entropy= -0.677148930799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.2345376E-02 (-0.3318313E-02) number of electron 559.9999998 magnetization augmentation part 35.1164957 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0534 1.0534 free energy = -0.677151276175E+03 energy without entropy= -0.677151276175E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3584 total energy-change (2. order) : 0.3585908E-03 (-0.7724181E-04) number of electron 559.9999998 magnetization augmentation part 35.1164957 magnetization free energy = -0.677150917584E+03 energy without entropy= -0.677150917584E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5254 2 -35.5254 3 -35.2385 4 -35.2385 5 -35.1245 6 -35.1245 7 -35.1245 8 -35.1245 9 -39.2283 10 -39.7039 11 -39.1075 12 -39.1075 13 -39.0703 14 -39.0703 15 -39.0703 16 -39.0703 17 -95.0928 18 -95.0928 19 -95.0928 20 -95.0928 21 -94.9020 22 -94.9020 23 -94.9020 24 -94.9020 25 -93.9373 26 -93.9373 27 -93.5773 28 -93.5773 29 -93.3184 30 -93.3184 31 -93.3184 32 -93.3184 33 -74.4548 34 -74.4548 35 -74.4548 36 -74.4548 37 -74.5638 38 -74.5638 39 -74.5638 40 -74.5638 41 -74.6296 42 -74.6296 43 -74.6296 44 -74.6296 45 -74.7409 46 -74.7409 47 -74.7409 48 -74.7409 49 -74.6270 50 -74.6270 51 -74.6270 52 -74.6270 53 -74.5612 54 -74.5612 55 -74.5612 56 -74.5612 57 -74.6364 58 -74.6364 59 -74.6364 60 -74.6364 61 -74.2157 62 -74.2157 63 -74.2157 64 -74.2157 65 -75.7364 66 -75.7364 67 -75.1628 68 -75.1628 69 -75.2723 70 -75.2723 71 -75.2723 72 -75.2723 73 -74.8791 74 -74.8791 75 -74.8791 76 -74.8791 77 -75.2993 78 -75.2993 79 -75.2993 80 -75.2993 81 -75.1369 82 -75.1369 83 -75.1369 84 -75.1369 85 -75.1834 86 -75.1834 87 -39.0380 88 -39.0380 89 -39.5536 90 -39.5536 91 -38.0953 92 -38.0953 93 -39.2396 94 -39.2396 95 -38.3800 96 -38.3799 97 -38.3800 98 -38.3799 99 -38.9151 100 -38.9150 101 -38.9151 102 -38.9150 103 -38.2211 104 -38.2211 105 -38.2211 106 -38.2211 107 -38.6577 108 -38.6577 109 -38.6577 110 -38.6577 111 -38.9431 112 -38.9430 113 -38.9431 114 -38.9430 115 -39.0347 116 -39.0347 117 -39.0347 118 -39.0347 119 -38.6804 120 -38.6805 121 -38.6804 122 -38.6805 123 -38.3763 124 -38.3762 125 -38.3763 126 -38.3762 127 -38.6371 128 -38.6371 129 -38.8497 130 -38.8497 E-fermi : -0.2423 XC(G=0): -8.4911 alpha+bet : -7.6451 Fermi energy: -0.2422991770 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2418 2.00000 2 -28.2418 2.00000 3 -27.9693 2.00000 4 -27.9693 2.00000 5 -27.8516 2.00000 6 -27.8516 2.00000 7 -27.8454 2.00000 8 -27.8453 2.00000 9 -23.5125 2.00000 10 -23.5038 2.00000 11 -23.4454 2.00000 12 -23.4429 2.00000 13 -23.3078 2.00000 14 -23.3002 2.00000 15 -23.2466 2.00000 16 -23.2408 2.00000 17 -20.4744 2.00000 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3.01472 3.18953 0.042652 0.025708 -0.051763 10.74728 3.01472 6.18161 -0.042652 0.025708 0.051763 20.73271 6.73682 4.21996 -0.008358 -0.020565 0.004045 17.83837 6.73682 4.95785 0.008358 -0.020565 -0.004045 7.96941 1.43375 5.05451 0.008358 0.020565 -0.004045 10.86375 1.43375 4.31663 -0.008358 0.020565 0.004045 20.24619 1.41178 9.03375 -0.012581 -0.016371 -0.030430 18.32488 1.41178 0.14405 0.012581 -0.016371 0.030430 8.45593 6.75879 0.24072 0.012581 0.016371 0.030430 10.37723 6.75879 9.13042 -0.012581 0.016371 -0.030430 21.15160 3.01896 1.31833 -0.024164 -0.002924 -0.006050 17.41947 3.01896 7.85948 0.024164 -0.002924 0.006050 7.55051 5.15162 7.95615 0.024164 0.002924 0.006050 11.28264 5.15162 1.41499 -0.024164 0.002924 -0.006050 22.67145 5.46196 4.83063 -0.140613 -0.004920 0.020553 15.89962 5.46196 4.34718 0.140613 -0.004920 -0.020553 6.03066 2.70861 4.44384 0.140613 0.004920 -0.020553 12.80249 2.70861 4.92730 -0.140613 0.004920 0.020553 3.40197 2.70116 0.13186 -0.042006 -0.013014 0.024756 15.43118 2.70116 9.23928 0.042006 -0.013014 -0.024756 25.30014 5.46941 9.14262 0.042006 0.013014 -0.024756 13.27093 5.46941 0.03519 -0.042006 0.013014 0.024756 0.79302 -0.00000 2.11945 0.024077 0.000000 -0.034476 18.04014 -0.00000 7.25169 -0.024077 0.000000 0.034476 9.83520 -0.00000 6.69830 0.157627 0.000000 0.234008 8.99796 -0.00000 2.67284 -0.157627 0.000000 -0.234008 3.60594 2.83623 6.16566 0.000993 0.063512 -0.035431 15.22722 2.83623 3.20548 -0.000993 0.063512 0.035431 25.09618 5.33434 3.10881 -0.000993 -0.063512 0.035431 13.47489 5.33434 6.06899 0.000993 -0.063512 -0.035431 20.17427 5.89213 1.46974 -0.050368 -0.017247 0.082946 18.39680 5.89213 7.70806 0.050368 -0.017247 -0.082946 8.52785 2.27844 7.80473 0.050368 0.017247 -0.082946 10.30531 2.27844 1.56641 -0.050368 0.017247 0.082946 19.54206 2.19358 6.21375 0.008211 0.067836 -0.065611 19.02901 2.19358 2.96405 -0.008211 0.067836 0.065611 9.16005 5.97699 3.06072 -0.008211 -0.067836 0.065611 9.67310 5.97699 6.31042 0.008211 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5.90838 -0.003798 -0.067069 -0.008002 15.78436 2.06690 3.46276 0.003798 -0.067069 0.008002 25.65332 6.10367 3.36609 0.003798 0.067069 0.008002 12.91776 6.10367 5.81172 -0.003798 0.067069 -0.008002 21.13284 5.91083 1.21923 0.041667 0.001876 -0.052436 17.43824 5.91083 7.95857 -0.041667 0.001876 0.052436 7.56928 2.25974 8.05524 -0.041667 -0.001876 0.052436 11.26388 2.25974 1.31590 0.041667 -0.001876 -0.052436 20.14007 6.39656 2.31294 0.071610 -0.006675 -0.009761 18.43101 6.39656 6.86486 -0.071610 -0.006675 0.009761 8.56205 1.77401 6.96153 -0.071610 0.006675 0.009761 10.27111 1.77401 2.40961 0.071610 0.006675 -0.009761 20.36525 1.83365 5.82502 0.007548 0.021393 -0.033990 18.20583 1.83365 3.35279 -0.007548 0.021393 0.033990 8.33687 6.33692 3.44945 -0.007548 -0.021393 0.033990 10.49629 6.33692 5.92169 0.007548 -0.021393 -0.033990 19.31959 1.58744 6.94691 -0.004131 -0.061539 0.077410 19.25149 1.58744 2.23089 0.004131 -0.061539 -0.077410 9.38253 6.58313 2.32756 0.004131 0.061539 -0.077410 9.45063 6.58313 7.04358 -0.004131 0.061539 0.077410 3.69755 2.05378 3.14458 0.006867 0.061075 0.005024 15.13561 2.05378 6.22656 -0.006867 0.061075 -0.005024 25.00457 6.11679 6.12989 -0.006867 -0.061075 -0.005024 13.56651 6.11679 3.04792 0.006867 -0.061075 0.005024 22.47355 3.21272 2.53546 0.054321 0.016904 0.044894 16.09753 3.21272 6.64235 -0.054321 0.016904 -0.044894 6.22857 4.95785 6.73902 -0.054321 -0.016904 -0.044894 12.60459 4.95785 2.63212 0.054321 -0.016904 0.044894 13.06185 -0.00000 7.61442 -0.014073 0.000000 -0.005031 5.77130 -0.00000 1.75672 0.014073 0.000000 0.005031 12.10637 -0.00000 8.90206 -0.013224 0.000000 0.000228 6.72679 -0.00000 0.46909 0.013224 0.000000 -0.000228 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2329928459 eV energy without entropy= -689.2329928459 energy(sigma->0) = -689.23299285 d Force = 0.2493535E-02[ 0.139E-02, 0.359E-02] d Energy = 0.2900850E-02-0.407E-03 d Force = 0.2418832E+00[ 0.246E+00, 0.238E+00] d Ewald = 0.2939470E+01-0.270E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1377054E-01 (-0.7015048E+00) number of electron 559.9999997 magnetization augmentation part 35.0906080 magnetization free energy = -0.677137505634E+03 energy without entropy= -0.677137505634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.8575069E-02 (-0.1597973E-01) number of electron 559.9999997 magnetization augmentation part 35.1282774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0879 1.0879 free energy = -0.677146080703E+03 energy without entropy= -0.677146080703E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.2006235E-02 (-0.5200761E-03) number of electron 559.9999997 magnetization augmentation part 35.1369291 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3909 1.0180 1.7638 free energy = -0.677144074468E+03 energy without entropy= -0.677144074468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.3713989E-03 (-0.2071543E-03) number of electron 559.9999997 magnetization augmentation part 35.1369291 magnetization free energy = -0.677143703069E+03 energy without entropy= -0.677143703069E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5236 2 -35.5236 3 -35.2389 4 -35.2389 5 -35.1218 6 -35.1218 7 -35.1218 8 -35.1218 9 -39.2166 10 -39.6708 11 -39.1144 12 -39.1144 13 -39.0485 14 -39.0485 15 -39.0485 16 -39.0485 17 -95.0900 18 -95.0900 19 -95.0900 20 -95.0900 21 -94.8994 22 -94.8994 23 -94.8994 24 -94.8994 25 -93.9253 26 -93.9253 27 -93.5745 28 -93.5745 29 -93.3158 30 -93.3158 31 -93.3158 32 -93.3158 33 -74.4306 34 -74.4306 35 -74.4306 36 -74.4306 37 -74.5429 38 -74.5429 39 -74.5429 40 -74.5429 41 -74.6045 42 -74.6045 43 -74.6045 44 -74.6045 45 -74.7470 46 -74.7470 47 -74.7470 48 -74.7470 49 -74.6192 50 -74.6192 51 -74.6192 52 -74.6192 53 -74.5490 54 -74.5490 55 -74.5490 56 -74.5490 57 -74.6617 58 -74.6617 59 -74.6617 60 -74.6617 61 -74.2330 62 -74.2330 63 -74.2330 64 -74.2330 65 -75.7268 66 -75.7268 67 -75.1399 68 -75.1399 69 -75.2702 70 -75.2702 71 -75.2702 72 -75.2702 73 -74.8711 74 -74.8711 75 -74.8711 76 -74.8711 77 -75.2829 78 -75.2828 79 -75.2829 80 -75.2828 81 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2.00000 213 -2.4630 2.00000 214 -2.4335 2.00000 215 -2.3829 2.00000 216 -2.3500 2.00000 217 -2.3057 2.00000 218 -2.2745 2.00000 219 -2.2343 2.00000 220 -2.1505 2.00000 221 -2.1226 2.00000 222 -2.1021 2.00000 223 -2.0344 2.00000 224 -2.0164 2.00000 225 -1.9696 2.00000 226 -1.9686 2.00000 227 -1.9473 2.00000 228 -1.9345 2.00000 229 -1.8621 2.00000 230 -1.7623 2.00000 231 -1.7573 2.00000 232 -1.7525 2.00000 233 -1.7322 2.00000 234 -1.6906 2.00000 235 -1.6720 2.00000 236 -1.6573 2.00000 237 -1.5765 2.00000 238 -1.5261 2.00000 239 -1.4693 2.00000 240 -1.4619 2.00000 241 -1.4426 2.00000 242 -1.4361 2.00000 243 -1.3693 2.00000 244 -1.3483 2.00000 245 -1.3114 2.00000 246 -1.2847 2.00000 247 -1.2717 2.00000 248 -1.2371 2.00000 249 -1.2342 2.00000 250 -1.2131 2.00000 251 -1.1991 2.00000 252 -1.1614 2.00000 253 -1.1424 2.00000 254 -1.1399 2.00000 255 -1.1108 2.00000 256 -1.0932 2.00000 257 -1.0910 2.00000 258 -1.0899 2.00000 259 -1.0850 2.00000 260 -1.0457 2.00000 261 -1.0419 2.00000 262 -1.0397 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0.010185 19.02700 2.18949 2.95817 0.015112 0.010627 -0.010185 9.15792 5.97256 3.05852 0.015112 -0.010627 -0.010185 9.67187 5.97256 6.30385 -0.015112 -0.010627 0.010185 3.57085 3.02705 3.22420 0.086664 0.042053 0.056217 15.25895 3.02705 6.13817 -0.086664 0.042053 -0.056217 25.12802 5.13501 6.03782 -0.086664 -0.042053 -0.056217 13.43993 5.13501 3.12384 0.086664 -0.042053 0.056217 12.11686 -0.00000 7.91618 0.074309 0.000000 0.065916 6.71293 -0.00000 1.44619 -0.074309 0.000000 -0.065916 1.78067 -0.00000 2.03139 0.092315 0.000000 -0.032559 17.04913 -0.00000 7.33098 -0.092315 0.000000 0.032559 0.66707 -0.00000 3.07979 -0.081654 0.000000 0.086266 18.16273 -0.00000 6.28258 0.081654 0.000000 -0.086266 10.77588 -0.00000 7.06358 -0.058110 0.000000 -0.005813 8.05392 -0.00000 2.29880 0.058110 0.000000 0.005813 9.28325 -0.00000 7.49089 0.006681 0.000000 -0.078481 9.54654 -0.00000 1.87148 -0.006681 0.000000 0.078481 4.23263 2.49510 6.86970 0.059543 -0.048997 0.044926 14.59717 2.49510 2.49267 -0.059543 -0.048997 -0.044926 24.46625 5.66696 2.39232 -0.059543 0.048997 -0.044926 14.10170 5.66696 6.76935 0.059543 0.048997 0.044926 3.04868 2.06107 5.90344 0.025852 -0.022686 0.007992 15.78112 2.06107 3.45893 -0.025852 -0.022686 -0.007992 25.65019 6.10099 3.35858 -0.025852 0.022686 -0.007992 12.91775 6.10099 5.80309 0.025852 0.022686 0.007992 21.13467 5.90222 1.20899 0.043562 0.001535 -0.059150 17.43328 5.90222 7.95268 -0.043562 0.001535 0.059150 7.56420 2.25983 8.05303 -0.043562 -0.001535 0.059150 11.26560 2.25983 1.30934 0.043562 -0.001535 -0.059150 20.15414 6.38945 2.31108 0.066788 0.000474 0.008292 18.41381 6.38945 6.85058 -0.066788 0.000474 -0.008292 8.54474 1.77261 6.95093 -0.066788 -0.000474 -0.008292 10.28506 1.77261 2.41144 0.066788 -0.000474 0.008292 20.36385 1.83496 5.80935 0.001384 0.018727 -0.030829 18.20410 1.83496 3.35232 -0.001384 0.018727 0.030829 8.33502 6.32710 3.45267 -0.001384 -0.018727 0.030829 10.49477 6.32710 5.90970 0.001384 -0.018727 -0.030829 19.32591 1.58066 6.93946 0.027502 0.009120 0.005192 19.24204 1.58066 2.22221 -0.027502 0.009120 -0.005192 9.37296 6.58140 2.32256 -0.027502 -0.009120 -0.005192 9.45683 6.58140 7.03981 0.027502 -0.009120 0.005192 3.69655 2.05261 3.14241 0.006913 -0.057975 -0.016287 15.13325 2.05261 6.21996 -0.006913 -0.057975 0.016287 25.00233 6.10945 6.11961 -0.006913 0.057975 0.016287 13.56562 6.10945 3.04206 0.006913 0.057975 -0.016287 22.47435 3.21136 2.52815 -0.070346 0.027317 -0.029405 16.09360 3.21136 6.63351 0.070346 0.027317 0.029405 6.22452 4.95070 6.73387 0.070346 -0.027317 0.029405 12.60528 4.95070 2.62851 -0.070346 -0.027317 -0.029405 13.06248 -0.00000 7.61000 -0.034346 0.000000 0.009806 5.76731 -0.00000 1.75237 0.034346 0.000000 -0.009806 12.10328 -0.00000 8.89783 -0.002256 0.000000 -0.056285 6.72651 -0.00000 0.46454 0.002256 0.000000 0.056285 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2475427350 eV energy without entropy= -689.2475427350 energy(sigma->0) = -689.24754274 d Force = 0.1284142E-01[ 0.355E-02, 0.221E-01] d Energy = 0.1454989E-01-0.171E-02 d Force =-0.1746928E+00[-0.176E+00,-0.173E+00] d Ewald = 0.9140538E+01-0.932E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014550 1 .order -0.014053 -0.024038 -0.004067 (g-gl).g = 0.485E-01 g.g = 0.504E-01 gl.gl = 0.555E-01 g(Force) = 0.476E-01 g(Stress)= 0.274E-02 ortho = 0.100E-01 gamma = 0.87330 trial = 0.40654 opt step = 0.48933 (harmonic = 0.48933) maximal distance =0.01778162 next E = -689.247460 (d E = -0.01447) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.4236656E-02 (-0.2950665E-01) number of electron 559.9999996 magnetization augmentation part 35.1252463 magnetization free energy = -0.677139837812E+03 energy without entropy= -0.677139837812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.3781130E-03 (-0.6894210E-03) number of electron 559.9999996 magnetization augmentation part 35.1252463 magnetization free energy = -0.677140215925E+03 energy without entropy= -0.677140215925E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5212 2 -35.5212 3 -35.2359 4 -35.2359 5 -35.1181 6 -35.1181 7 -35.1181 8 -35.1181 9 -39.2150 10 -39.6662 11 -39.1168 12 -39.1168 13 -39.0446 14 -39.0446 15 -39.0446 16 -39.0446 17 -95.0846 18 -95.0845 19 -95.0846 20 -95.0845 21 -94.8921 22 -94.8921 23 -94.8921 24 -94.8921 25 -93.9204 26 -93.9204 27 -93.5708 28 -93.5708 29 -93.3126 30 -93.3126 31 -93.3126 32 -93.3126 33 -74.4286 34 -74.4286 35 -74.4286 36 -74.4286 37 -74.5431 38 -74.5431 39 -74.5431 40 -74.5431 41 -74.5920 42 -74.5920 43 -74.5920 44 -74.5920 45 -74.7510 46 -74.7510 47 -74.7510 48 -74.7510 49 -74.6236 50 -74.6236 51 -74.6236 52 -74.6236 53 -74.5442 54 -74.5442 55 -74.5442 56 -74.5442 57 -74.6596 58 -74.6596 59 -74.6596 60 -74.6596 61 -74.2225 62 -74.2225 63 -74.2225 64 -74.2225 65 -75.7295 66 -75.7295 67 -75.1397 68 -75.1397 69 -75.2690 70 -75.2690 71 -75.2690 72 -75.2690 73 -74.8595 74 -74.8595 75 -74.8595 76 -74.8595 77 -75.2761 78 -75.2761 79 -75.2761 80 -75.2761 81 -75.1470 82 -75.1470 83 -75.1470 84 -75.1470 85 -75.1492 86 -75.1492 87 -39.0778 88 -39.0778 89 -39.5657 90 -39.5657 91 -38.1241 92 -38.1241 93 -39.2543 94 -39.2543 95 -38.3966 96 -38.3965 97 -38.3966 98 -38.3965 99 -38.8867 100 -38.8867 101 -38.8867 102 -38.8867 103 -38.2116 104 -38.2115 105 -38.2116 106 -38.2115 107 -38.6450 108 -38.6450 109 -38.6450 110 -38.6450 111 -38.9274 112 -38.9274 113 -38.9274 114 -38.9274 115 -38.9861 116 -38.9860 117 -38.9861 118 -38.9860 119 -38.7218 120 -38.7218 121 -38.7218 122 -38.7218 123 -38.4336 124 -38.4335 125 -38.4336 126 -38.4335 127 -38.6059 128 -38.6059 129 -38.8107 130 -38.8107 E-fermi : -0.2373 XC(G=0): -8.4972 alpha+bet : -7.6563 Fermi energy: -0.2372664233 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-19.2050 2.00000 49 -19.1800 2.00000 50 -19.1757 2.00000 51 -19.1429 2.00000 52 -19.1109 2.00000 53 -19.0830 2.00000 54 -19.0669 2.00000 55 -19.0666 2.00000 56 -19.0396 2.00000 57 -19.0258 2.00000 58 -19.0247 2.00000 59 -19.0140 2.00000 60 -19.0006 2.00000 61 -18.9631 2.00000 62 -18.9471 2.00000 63 -13.5618 2.00000 64 -13.5606 2.00000 65 -13.0989 2.00000 66 -13.0981 2.00000 67 -13.0425 2.00000 68 -13.0410 2.00000 69 -12.9181 2.00000 70 -12.9164 2.00000 71 -11.7533 2.00000 72 -11.7530 2.00000 73 -11.7346 2.00000 74 -11.7327 2.00000 75 -11.7111 2.00000 76 -11.7109 2.00000 77 -11.4995 2.00000 78 -11.4980 2.00000 79 -11.4694 2.00000 80 -11.4653 2.00000 81 -11.4579 2.00000 82 -11.4567 2.00000 83 -11.4265 2.00000 84 -11.4211 2.00000 85 -11.3867 2.00000 86 -11.3823 2.00000 87 -11.3538 2.00000 88 -11.3516 2.00000 89 -11.3360 2.00000 90 -11.3355 2.00000 91 -11.3344 2.00000 92 -11.3308 2.00000 93 -11.3184 2.00000 94 -11.3176 2.00000 95 -9.6080 2.00000 96 -9.4330 2.00000 97 -9.3741 2.00000 98 -9.3106 2.00000 99 -9.1981 2.00000 100 -9.0230 2.00000 101 -9.0081 2.00000 102 -8.8647 2.00000 103 -8.3373 2.00000 104 -8.2954 2.00000 105 -8.0047 2.00000 106 -7.9799 2.00000 107 -7.9444 2.00000 108 -7.8906 2.00000 109 -7.8497 2.00000 110 -7.8066 2.00000 111 -7.8060 2.00000 112 -7.7285 2.00000 113 -7.7251 2.00000 114 -7.6972 2.00000 115 -7.6837 2.00000 116 -7.6728 2.00000 117 -7.6418 2.00000 118 -7.6207 2.00000 119 -7.5668 2.00000 120 -7.5658 2.00000 121 -7.4168 2.00000 122 -7.4043 2.00000 123 -7.3416 2.00000 124 -7.2045 2.00000 125 -7.1614 2.00000 126 -7.1545 2.00000 127 -7.1423 2.00000 128 -7.0727 2.00000 129 -6.9490 2.00000 130 -6.8920 2.00000 131 -6.7732 2.00000 132 -6.7615 2.00000 133 -6.7570 2.00000 134 -6.7100 2.00000 135 -6.6873 2.00000 136 -6.6393 2.00000 137 -6.5860 2.00000 138 -6.5100 2.00000 139 -6.4885 2.00000 140 -6.4137 2.00000 141 -6.4121 2.00000 142 -6.3761 2.00000 143 -6.2891 2.00000 144 -6.2809 2.00000 145 -6.1415 2.00000 146 -6.1148 2.00000 147 -5.9450 2.00000 148 -5.8968 2.00000 149 -5.5895 2.00000 150 -5.5476 2.00000 151 -5.4757 2.00000 152 -5.4648 2.00000 153 -5.4579 2.00000 154 -5.3741 2.00000 155 -5.1272 2.00000 156 -5.0542 2.00000 157 -5.0122 2.00000 158 -4.8506 2.00000 159 -4.8203 2.00000 160 -4.7985 2.00000 161 -4.7343 2.00000 162 -4.6076 2.00000 163 -4.5965 2.00000 164 -4.5762 2.00000 165 -4.4296 2.00000 166 -4.4277 2.00000 167 -4.2630 2.00000 168 -4.2411 2.00000 169 -3.9518 2.00000 170 -3.8370 2.00000 171 -3.7861 2.00000 172 -3.7662 2.00000 173 -3.6683 2.00000 174 -3.6417 2.00000 175 -3.6354 2.00000 176 -3.6320 2.00000 177 -3.6120 2.00000 178 -3.5988 2.00000 179 -3.5429 2.00000 180 -3.5420 2.00000 181 -3.5191 2.00000 182 -3.4587 2.00000 183 -3.4076 2.00000 184 -3.4025 2.00000 185 -3.3827 2.00000 186 -3.3635 2.00000 187 -3.3237 2.00000 188 -3.2601 2.00000 189 -3.2595 2.00000 190 -3.2125 2.00000 191 -3.1828 2.00000 192 -3.1484 2.00000 193 -3.1450 2.00000 194 -3.1378 2.00000 195 -3.1044 2.00000 196 -3.0379 2.00000 197 -3.0015 2.00000 198 -2.9916 2.00000 199 -2.9714 2.00000 200 -2.9286 2.00000 201 -2.9086 2.00000 202 -2.8154 2.00000 203 -2.7796 2.00000 204 -2.7752 2.00000 205 -2.7608 2.00000 206 -2.7259 2.00000 207 -2.7202 2.00000 208 -2.6649 2.00000 209 -2.5918 2.00000 210 -2.5521 2.00000 211 -2.5221 2.00000 212 -2.4645 2.00000 213 -2.4629 2.00000 214 -2.4314 2.00000 215 -2.3816 2.00000 216 -2.3466 2.00000 217 -2.3026 2.00000 218 -2.2709 2.00000 219 -2.2308 2.00000 220 -2.1461 2.00000 221 -2.1184 2.00000 222 -2.0968 2.00000 223 -2.0314 2.00000 224 -2.0128 2.00000 225 -1.9717 2.00000 226 -1.9699 2.00000 227 -1.9472 2.00000 228 -1.9357 2.00000 229 -1.8565 2.00000 230 -1.7593 2.00000 231 -1.7554 2.00000 232 -1.7509 2.00000 233 -1.7288 2.00000 234 -1.6875 2.00000 235 -1.6694 2.00000 236 -1.6543 2.00000 237 -1.5735 2.00000 238 -1.5227 2.00000 239 -1.4678 2.00000 240 -1.4606 2.00000 241 -1.4403 2.00000 242 -1.4347 2.00000 243 -1.3679 2.00000 244 -1.3472 2.00000 245 -1.3099 2.00000 246 -1.2830 2.00000 247 -1.2702 2.00000 248 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299 7.2583 0.00000 300 7.3596 0.00000 301 7.4556 0.00000 302 7.4691 0.00000 303 7.5088 0.00000 304 7.5399 0.00000 305 7.5533 0.00000 306 7.6035 0.00000 307 7.6251 0.00000 308 7.6460 0.00000 309 7.7113 0.00000 310 7.7590 0.00000 311 7.7851 0.00000 312 7.8014 0.00000 313 7.8159 0.00000 314 7.8503 0.00000 315 7.9316 0.00000 316 7.9620 0.00000 317 7.9722 0.00000 318 7.9797 0.00000 319 8.0085 0.00000 320 8.0171 0.00000 321 8.0282 0.00000 322 8.0358 0.00000 323 8.1127 0.00000 324 8.1492 0.00000 325 8.1994 0.00000 326 8.2420 0.00000 327 8.2500 0.00000 328 8.2726 0.00000 329 8.2992 0.00000 330 8.3972 0.00000 331 8.4633 0.00000 332 8.4687 0.00000 333 8.4928 0.00000 334 8.5039 0.00000 335 8.5578 0.00000 336 8.5728 0.00000 337 8.5801 0.00000 338 8.5859 0.00000 339 8.5947 0.00000 340 8.6270 0.00000 341 8.6834 0.00000 342 8.7002 0.00000 343 8.7418 0.00000 344 8.8130 0.00000 345 8.8285 0.00000 346 8.8356 0.00000 347 8.8408 0.00000 348 8.8469 0.00000 349 8.8805 0.00000 350 8.9107 0.00000 351 8.9588 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-0.012038 12.10266 -0.00000 8.89697 -0.000036 0.000000 -0.064577 6.72646 -0.00000 0.46361 0.000036 0.000000 0.064577 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2484928221 eV energy without entropy= -689.2484928221 energy(sigma->0) = -689.24849282 d Force = 0.5111733E-03[ 0.300E-03, 0.722E-03] d Energy = 0.9500871E-03-0.439E-03 d Force =-0.3396715E-01[-0.340E-01,-0.339E-01] d Ewald = 0.1863620E+01-0.190E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1204003E-01 (-0.6324615E+00) number of electron 559.9999993 magnetization augmentation part 35.0889461 magnetization free energy = -0.677127797778E+03 energy without entropy= -0.677127797778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.4498224E-02 (-0.1499973E-01) number of electron 559.9999993 magnetization augmentation part 35.1295906 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1127 1.1127 free energy = -0.677132296003E+03 energy without entropy= -0.677132296003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2286950E-02 (-0.5728942E-03) number of electron 559.9999993 magnetization augmentation part 35.1386256 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3627 1.0970 1.6283 free energy = -0.677130009052E+03 energy without entropy= -0.677130009052E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3651368E-03 (-0.1791952E-03) number of electron 559.9999993 magnetization augmentation part 35.1386256 magnetization free energy = -0.677129643915E+03 energy without entropy= -0.677129643915E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5200 2 -35.5200 3 -35.2289 4 -35.2289 5 -35.1109 6 -35.1109 7 -35.1109 8 -35.1109 9 -39.1952 10 -39.6263 11 -39.1049 12 -39.1049 13 -39.0307 14 -39.0307 15 -39.0307 16 -39.0307 17 -95.0815 18 -95.0815 19 -95.0815 20 -95.0815 21 -94.8915 22 -94.8915 23 -94.8915 24 -94.8915 25 -93.9139 26 -93.9139 27 -93.5676 28 -93.5676 29 -93.3213 30 -93.3213 31 -93.3213 32 -93.3213 33 -74.4492 34 -74.4492 35 -74.4492 36 -74.4492 37 -74.5449 38 -74.5449 39 -74.5449 40 -74.5449 41 -74.5773 42 -74.5774 43 -74.5773 44 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-0.008549 0.019218 12.60622 4.94133 2.62279 -0.043629 -0.008549 -0.019218 13.06453 -0.00000 7.60364 -0.001599 0.000000 0.020560 5.76458 -0.00000 1.74684 0.001599 0.000000 -0.020560 12.10175 -0.00000 8.88991 0.018273 0.000000 0.004485 6.72736 -0.00000 0.46057 -0.018273 -0.000000 -0.004485 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2611586953 eV energy without entropy= -689.2611586952 energy(sigma->0) = -689.26115870 d Force = 0.1178108E-01[ 0.439E-02, 0.192E-01] d Energy = 0.1266587E-01-0.885E-03 d Force = 0.2988750E+01[ 0.302E+01, 0.296E+01] d Ewald = 0.1326605E+02-0.103E+02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012666 1 .order -0.012825 -0.021123 -0.004527 (g-gl).g = 0.438E-01 g.g = 0.436E-01 gl.gl = 0.504E-01 g(Force) = 0.422E-01 g(Stress)= 0.142E-02 ortho = 0.728E-02 gamma = 0.87017 trial = 0.42310 opt step = 0.53851 (harmonic = 0.53851) maximal distance =0.01874475 next E = -689.261935 (d E = -0.01344) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.6132236E-02 (-0.4695940E-01) number of electron 559.9999993 magnetization augmentation part 35.1175877 magnetization free energy = -0.677123876817E+03 energy without entropy= -0.677123876817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.3763757E-03 (-0.1123175E-02) number of electron 559.9999993 magnetization augmentation part 35.1277834 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1178 1.1178 free energy = -0.677124253192E+03 energy without entropy= -0.677124253192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2752 total energy-change (2. order) : 0.1640804E-03 (-0.4098569E-04) number of electron 559.9999993 magnetization augmentation part 35.1277834 magnetization free energy = -0.677124089112E+03 energy without entropy= -0.677124089112E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5180 2 -35.5180 3 -35.2250 4 -35.2250 5 -35.1063 6 -35.1063 7 -35.1063 8 -35.1063 9 -39.1895 10 -39.6157 11 -39.1013 12 -39.1013 13 -39.0288 14 -39.0288 15 -39.0288 16 -39.0288 17 -95.0774 18 -95.0774 19 -95.0774 20 -95.0774 21 -94.8878 22 -94.8878 23 -94.8878 24 -94.8878 25 -93.9084 26 -93.9084 27 -93.5640 28 -93.5640 29 -93.3210 30 -93.3210 31 -93.3210 32 -93.3210 33 -74.4588 34 -74.4588 35 -74.4588 36 -74.4588 37 -74.5485 38 -74.5485 39 -74.5485 40 -74.5485 41 -74.5718 42 -74.5718 43 -74.5718 44 -74.5718 45 -74.7381 46 -74.7381 47 -74.7381 48 -74.7381 49 -74.6102 50 -74.6102 51 -74.6102 52 -74.6102 53 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-.404E-09 -.222E-12 0.537E-13 -.185E-12 -.888E-14 0.187E-13 0.107E-13 0.104E-10 0.266E-10 0.792E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30374 -0.00000 3.87419 0.032328 -0.000000 0.005742 5.52537 -0.00000 5.47353 -0.032328 -0.000000 -0.005742 2.91835 -0.00000 8.82411 0.007646 -0.000000 -0.002256 15.91077 -0.00000 0.52362 -0.007646 -0.000000 0.002256 22.80460 5.00660 7.81633 0.007672 0.003668 0.000441 15.76735 5.00660 1.32014 -0.007672 0.003668 -0.000441 5.89593 3.14212 1.42576 -0.007672 -0.003668 -0.000441 12.93318 3.14212 7.92196 0.007672 -0.003668 0.000441 9.41456 -0.00000 4.67386 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.47885 4.07436 4.72668 0.000000 -0.000000 0.000000 14.35027 4.07436 4.62105 0.000000 -0.000000 0.000000 19.51941 4.04956 2.16902 -0.007933 0.001793 0.030180 19.05254 4.04956 6.96745 0.007933 0.001793 -0.030180 9.18112 4.09916 7.07307 0.007933 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0.008456 -0.000000 0.023004 5.76406 -0.00000 1.74558 -0.008456 -0.000000 -0.023004 12.10150 -0.00000 8.88799 0.023886 -0.000000 0.023686 6.72761 -0.00000 0.45974 -0.023886 -0.000000 -0.023686 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2619517961 eV energy without entropy= -689.2619517961 energy(sigma->0) = -689.26195180 d Force = 0.7513392E-03[ 0.305E-03, 0.120E-02] d Energy = 0.7931009E-03-0.418E-04 d Force = 0.8279955E+00[ 0.830E+00, 0.826E+00] d Ewald = 0.3631013E+01-0.280E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1194033E-01 (-0.5748640E+00) number of electron 559.9999992 magnetization augmentation part 35.0897802 magnetization free energy = -0.677112312866E+03 energy without entropy= -0.677112312866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.5964657E-02 (-0.1306199E-01) number of electron 559.9999992 magnetization augmentation part 35.1204265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0856 1.0856 free energy = -0.677118277523E+03 energy without entropy= -0.677118277523E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) : 0.1728432E-02 (-0.3939675E-03) number of electron 559.9999992 magnetization augmentation part 35.1276063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3921 1.0762 1.7081 free energy = -0.677116549091E+03 energy without entropy= -0.677116549091E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3744 total energy-change (2. order) : 0.3361070E-03 (-0.1467522E-03) number of electron 559.9999992 magnetization augmentation part 35.1276063 magnetization free energy = -0.677116212984E+03 energy without entropy= -0.677116212984E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5117 2 -35.5117 3 -35.2230 4 -35.2230 5 -35.1024 6 -35.1024 7 -35.1024 8 -35.1024 9 -39.1656 10 -39.5907 11 -39.0698 12 -39.0698 13 -39.0223 14 -39.0223 15 -39.0223 16 -39.0223 17 -95.0796 18 -95.0796 19 -95.0796 20 -95.0796 21 -94.8855 22 -94.8855 23 -94.8855 24 -94.8855 25 -93.9100 26 -93.9100 27 -93.5575 28 -93.5575 29 -93.3225 30 -93.3225 31 -93.3225 32 -93.3225 33 -74.4546 34 -74.4546 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0.129E+02 0.198E-12 -.897E+02 -.415E+00 0.847E-21 0.821E+01 0.878E-03 -.656E-07 -.701E-04 ----------------------------------------------------------------------------------------------- -.252E-09 -.259E-09 0.393E-09 -.167E-12 -.480E-13 -.199E-12 0.444E-14 -.533E-14 -.533E-14 0.116E-10 -.476E-11 -.834E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30683 -0.00000 3.86800 0.032469 0.000000 0.010133 5.52537 -0.00000 5.47125 -0.032469 -0.000000 -0.010133 2.91592 -0.00000 8.81696 0.005951 0.000000 -0.001730 15.91628 -0.00000 0.52229 -0.005951 0.000000 0.001730 22.80907 5.00153 7.80751 0.013134 0.002395 -0.004767 15.77225 5.00153 1.31455 -0.013134 0.002395 0.004767 5.89769 3.13910 1.42315 -0.013134 -0.002395 0.004767 12.93451 3.13910 7.91610 0.013134 -0.002395 -0.004767 9.41610 -0.00000 4.66962 0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 0.000000 4.47882 4.07031 4.72392 0.000000 0.000000 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1.40495 8.98505 -0.007083 0.060305 -0.032443 18.34006 1.40495 0.13701 0.007083 0.060305 0.032443 8.46550 6.73568 0.24561 0.007083 -0.060305 0.032443 10.36670 6.73568 9.09364 -0.007083 -0.060305 -0.032443 21.15285 3.00080 1.28925 -0.033234 0.011221 -0.021741 17.42847 3.00080 7.83281 0.033234 0.011221 0.021741 7.55391 5.13983 7.94141 0.033234 -0.011221 0.021741 11.27829 5.13983 1.39784 -0.033234 -0.011221 -0.021741 22.67184 5.44211 4.79955 0.011858 0.000169 0.001020 15.90948 5.44211 4.32251 -0.011858 0.000169 -0.001020 6.03492 2.69852 4.43110 -0.011858 -0.000169 -0.001020 12.79728 2.69852 4.90815 0.011858 -0.000169 0.001020 3.39375 2.69006 0.13238 -0.051274 0.017694 -0.013862 15.43845 2.69006 9.20687 0.051274 0.017694 0.013862 25.31301 5.45056 9.09827 0.051274 -0.017694 0.013862 13.26831 5.45056 0.02379 -0.051274 -0.017694 -0.013862 0.79768 -0.00000 2.09295 0.070273 0.000000 0.074307 18.03452 -0.00000 7.24630 -0.070273 0.000000 -0.074307 9.85677 -0.00000 6.67359 -0.103326 -0.000000 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2.25911 8.04803 0.076581 0.003495 0.031380 11.27577 2.25911 1.29122 -0.076581 0.003495 -0.031380 20.19899 6.37232 2.30727 0.055153 -0.008351 0.017903 18.38232 6.37232 6.81479 -0.055153 -0.008351 -0.017903 8.50777 1.76830 6.92338 -0.055153 0.008351 -0.017903 10.32443 1.76830 2.41587 0.055153 0.008351 0.017903 20.37070 1.83836 5.77122 -0.051936 0.026370 0.000145 18.21062 1.83836 3.35084 0.051936 0.026370 -0.000145 8.33606 6.30226 3.45944 0.051936 -0.026370 -0.000145 10.49614 6.30226 5.87981 -0.051936 -0.026370 0.000145 19.35194 1.56745 6.91891 0.049484 0.025251 0.002178 19.22938 1.56745 2.20315 -0.049484 0.025251 -0.002178 9.35482 6.57317 2.31174 -0.049484 -0.025251 -0.002178 9.47738 6.57317 7.02751 0.049484 -0.025251 0.002178 3.69656 2.04429 3.13503 -0.009327 0.029887 -0.016677 15.13564 2.04429 6.20422 0.009327 0.029887 0.016677 25.01020 6.09633 6.09563 0.009327 -0.029887 0.016677 13.57112 6.09633 3.02643 -0.009327 -0.029887 -0.016677 22.48323 3.20852 2.50850 0.057242 -0.017044 0.036350 16.09809 3.20852 6.61356 -0.057242 -0.017044 -0.036350 6.22353 4.93210 6.72216 -0.057242 0.017044 -0.036350 12.60867 4.93210 2.61709 0.057242 0.017044 0.036350 13.06906 -0.00000 7.59804 0.054034 -0.000000 0.017638 5.76314 -0.00000 1.74121 -0.054034 0.000000 -0.017638 12.10313 -0.00000 8.88247 0.035214 -0.000000 0.064370 6.72907 -0.00000 0.45678 -0.035214 0.000000 -0.064370 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2734072619 eV energy without entropy= -689.2734072619 energy(sigma->0) = -689.27340726 d Force = 0.1125363E-01[ 0.588E-02, 0.166E-01] d Energy = 0.1145547E-01-0.202E-03 d Force = 0.4087205E+01[ 0.411E+01, 0.407E+01] d Ewald = 0.1236237E+02-0.828E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011455 1 .order -0.011267 -0.016929 -0.005606 (g-gl).g = 0.470E-01 g.g = 0.455E-01 gl.gl = 0.436E-01 g(Force) = 0.449E-01 g(Stress)= 0.550E-03 ortho = 0.292E-02 gamma = 1.07719 trial = 0.34814 opt step = 0.52049 (harmonic = 0.52049) maximal distance =0.02096552 next E = -689.274607 (d E = -0.01265) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.8975431E-02 (-0.1410952E+00) number of electron 559.9999992 magnetization augmentation part 35.1025510 magnetization free energy = -0.677107573660E+03 energy without entropy= -0.677107573660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.1496534E-02 (-0.3205300E-02) number of electron 559.9999992 magnetization augmentation part 35.1166913 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1070 1.1070 free energy = -0.677109070194E+03 energy without entropy= -0.677109070194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3424 total energy-change (2. order) : 0.4230532E-03 (-0.9232363E-04) number of electron 559.9999992 magnetization augmentation part 35.1166913 magnetization free energy = -0.677108647140E+03 energy without entropy= -0.677108647140E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5049 2 -35.5049 3 -35.2193 4 -35.2193 5 -35.0975 6 -35.0975 7 -35.0975 8 -35.0975 9 -39.1551 10 -39.5801 11 -39.0540 12 -39.0540 13 -39.0193 14 -39.0193 15 -39.0193 16 -39.0193 17 -95.0747 18 -95.0747 19 -95.0747 20 -95.0747 21 -94.8801 22 -94.8801 23 -94.8801 24 -94.8801 25 -93.9070 26 -93.9070 27 -93.5520 28 -93.5520 29 -93.3201 30 -93.3201 31 -93.3201 32 -93.3201 33 -74.4569 34 -74.4569 35 -74.4569 36 -74.4569 37 -74.5538 38 -74.5538 39 -74.5538 40 -74.5538 41 -74.5994 42 -74.5994 43 -74.5994 44 -74.5994 45 -74.7350 46 -74.7350 47 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-38.6134 129 -38.8327 130 -38.8327 E-fermi : -0.3412 XC(G=0): -8.5121 alpha+bet : -7.6800 Fermi energy: -0.3412129289 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2222 2.00000 2 -28.2222 2.00000 3 -27.9504 2.00000 4 -27.9503 2.00000 5 -27.8250 2.00000 6 -27.8250 2.00000 7 -27.8186 2.00000 8 -27.8185 2.00000 9 -23.5096 2.00000 10 -23.5008 2.00000 11 -23.4423 2.00000 12 -23.4397 2.00000 13 -23.2900 2.00000 14 -23.2819 2.00000 15 -23.2260 2.00000 16 -23.2200 2.00000 17 -20.3921 2.00000 18 -20.3779 2.00000 19 -20.0822 2.00000 20 -20.0651 2.00000 21 -19.9846 2.00000 22 -19.9647 2.00000 23 -19.9267 2.00000 24 -19.9214 2.00000 25 -19.9072 2.00000 26 -19.8940 2.00000 27 -19.8201 2.00000 28 -19.8185 2.00000 29 -19.7615 2.00000 30 -19.7606 2.00000 31 -19.6979 2.00000 32 -19.6953 2.00000 33 -19.6906 2.00000 34 -19.6809 2.00000 35 -19.6401 2.00000 36 -19.6120 2.00000 37 -19.4560 2.00000 38 -19.4542 2.00000 39 -19.3413 2.00000 40 -19.3190 2.00000 41 -19.2862 2.00000 42 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----------------------------------------------------------------------------------------------- -.329E-10 0.213E-10 -.308E-10 -.577E-12 -.164E-12 0.213E-12 0.633E-14 0.160E-13 0.142E-13 -.559E-10 -.840E-10 0.785E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.30836 -0.00000 3.86494 0.031833 -0.000000 0.012884 5.52537 -0.00000 5.47011 -0.031833 -0.000000 -0.012884 2.91472 -0.00000 8.81342 0.004679 -0.000000 -0.002240 15.91901 -0.00000 0.52163 -0.004679 -0.000000 0.002240 22.81128 4.99901 7.80314 0.015805 0.001891 -0.008242 15.77467 4.99901 1.31179 -0.015805 0.001891 0.008242 5.89856 3.13760 1.42185 -0.015805 -0.001891 0.008242 12.93517 3.13760 7.91320 0.015805 -0.001891 -0.008242 9.41686 -0.00000 4.66753 0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 -0.000000 4.47881 4.06830 4.72256 0.000000 -0.000000 -0.000000 14.35492 4.06830 4.61249 0.000000 -0.000000 -0.000000 19.52779 4.04462 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13.33107 1.79488 1.15411 0.019031 0.012894 0.001422 20.28128 3.80556 8.55219 0.003980 0.037287 -0.021152 18.30467 3.80556 0.56274 -0.003980 0.037287 0.021152 8.42856 4.33105 0.67280 -0.003980 -0.037287 0.021152 10.40517 4.33105 8.66225 0.003980 -0.037287 -0.021152 20.77887 4.29812 3.78055 -0.016580 -0.045532 -0.006063 17.80709 4.29812 5.33437 0.016580 -0.045532 0.006063 7.93098 3.83849 5.44444 0.016580 0.045532 0.006063 10.90275 3.83849 3.89062 -0.016580 0.045532 -0.006063 20.62121 5.14119 6.04762 -0.062891 -0.028478 0.064143 17.96474 5.14119 3.06731 0.062891 -0.028478 -0.064143 8.08863 2.99542 3.17737 0.062891 0.028478 -0.064143 10.74510 2.99542 6.15768 -0.062891 0.028478 0.064143 20.73781 6.70725 4.16884 0.001885 -0.067347 0.001452 17.84814 6.70725 4.94609 -0.001885 -0.067347 -0.001452 7.97203 1.42936 5.05615 -0.001885 0.067347 -0.001452 10.86170 1.42936 4.27890 0.001885 0.067347 0.001452 20.24239 1.40458 8.97848 -0.009607 0.058689 -0.040304 18.34357 1.40458 0.13644 0.009607 0.058689 0.040304 8.46746 6.73203 0.24651 0.009607 -0.058689 0.040304 10.36627 6.73203 9.08855 -0.009607 -0.058689 -0.040304 21.15441 2.99844 1.28544 -0.030117 0.009981 -0.023881 17.43154 2.99844 7.82948 0.030117 0.009981 0.023881 7.55543 5.13817 7.93955 0.030117 -0.009981 0.023881 11.27830 5.13817 1.39550 -0.030117 -0.009981 -0.023881 22.67506 5.43941 4.79567 -0.051331 0.002577 0.000329 15.91089 5.43941 4.31926 0.051331 0.002577 -0.000329 6.03478 2.69720 4.42932 0.051331 -0.002577 -0.000329 12.79895 2.69720 4.90573 -0.051331 -0.002577 0.000329 3.39301 2.68857 0.13247 -0.041995 0.021128 -0.016952 15.44072 2.68857 9.20258 0.041995 0.021128 0.016952 25.31683 5.44804 9.09252 0.041995 -0.021128 0.016952 13.26912 5.44804 0.02241 -0.041995 -0.021128 -0.016952 0.79765 -0.00000 2.08929 0.124150 -0.000000 0.077177 18.03608 -0.00000 7.24576 -0.124150 -0.000000 -0.077177 9.86021 -0.00000 6.66904 -0.104299 -0.000000 -0.047136 8.97352 -0.00000 2.66601 0.104299 -0.000000 0.047136 3.60273 2.82051 6.14533 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-0.098578 0.026033 -0.059460 12.60978 4.92860 2.61494 0.098578 0.026033 0.059460 13.07105 -0.00000 7.59600 0.076581 -0.000000 0.014994 5.76268 -0.00000 1.73905 -0.076581 -0.000000 -0.014994 12.10394 -0.00000 8.87974 0.041228 -0.000000 0.083527 6.72978 -0.00000 0.45531 -0.041228 -0.000000 -0.083527 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2754296873 eV energy without entropy= -689.2754296873 energy(sigma->0) = -689.27542969 d Force = 0.1937569E-02[ 0.965E-03, 0.291E-02] d Energy = 0.2022425E-02-0.849E-04 d Force = 0.2041446E+01[ 0.205E+01, 0.204E+01] d Ewald = 0.6140497E+01-0.410E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1209455E-01 (-0.6684664E+00) number of electron 559.9999990 magnetization augmentation part 35.0921733 magnetization free energy = -0.677096975645E+03 energy without entropy= -0.677096975645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.8079022E-02 (-0.1426058E-01) number of electron 559.9999990 magnetization augmentation part 35.1220800 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0668 1.0668 free energy = -0.677105054667E+03 energy without entropy= -0.677105054667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1694465E-02 (-0.4382852E-03) number of electron 559.9999990 magnetization augmentation part 35.1287381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4397 1.0394 1.8399 free energy = -0.677103360202E+03 energy without entropy= -0.677103360202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3808 total energy-change (2. order) : 0.4197454E-03 (-0.1540375E-03) number of electron 559.9999990 magnetization augmentation part 35.1287381 magnetization free energy = -0.677102940457E+03 energy without entropy= -0.677102940457E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5063 2 -35.5063 3 -35.2243 4 -35.2243 5 -35.0987 6 -35.0987 7 -35.0987 8 -35.0987 9 -39.1353 10 -39.5640 11 -39.0472 12 -39.0472 13 -38.9995 14 -38.9995 15 -38.9995 16 -38.9995 17 -95.0791 18 -95.0791 19 -95.0791 20 -95.0791 21 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0.032478 2.13669 -0.00000 5.69348 0.026178 0.000000 0.003207 16.69962 -0.00000 3.63294 -0.026178 0.000000 -0.003207 23.21589 6.33362 1.03527 0.018347 -0.007685 -0.009712 15.37894 6.33362 8.06402 -0.018347 -0.007685 0.009712 5.49968 1.79429 8.17759 -0.018347 0.007685 0.009712 13.33663 1.79429 1.14883 0.018347 0.007685 -0.009712 20.28276 3.80570 8.54320 0.070339 -0.035305 0.040304 18.31207 3.80570 0.55608 -0.070339 -0.035305 -0.040304 8.43281 4.32220 0.66965 -0.070339 0.035305 -0.040304 10.40350 4.32220 8.65677 0.070339 0.035305 0.040304 20.78332 4.28871 3.77402 0.027724 0.017160 0.041149 17.81151 4.28871 5.32527 -0.027724 0.017160 -0.041149 7.93226 3.83919 5.43883 -0.027724 -0.017160 -0.041149 10.90406 3.83919 3.88759 0.027724 -0.017160 0.041149 20.62377 5.13650 6.03889 -0.015809 -0.003478 0.033526 17.97106 5.13650 3.06040 0.015809 -0.003478 -0.033526 8.09181 2.99141 3.17396 0.015809 0.003478 -0.033526 10.74451 2.99141 6.15246 -0.015809 0.003478 0.033526 20.74165 6.69852 4.15606 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5.44217 0.01864 0.085669 -0.015886 -0.010246 0.79972 -0.00000 2.08330 0.035462 0.000000 -0.009194 18.03659 -0.00000 7.24312 -0.035462 0.000000 0.009194 9.86506 -0.00000 6.65899 0.045572 0.000000 0.140241 8.97126 -0.00000 2.66743 -0.045572 0.000000 -0.140241 3.60317 2.81505 6.14216 -0.001848 -0.033036 0.017820 15.23315 2.81505 3.18426 0.001848 -0.033036 -0.017820 25.11240 5.31286 3.07069 0.001848 0.033036 -0.017820 13.48243 5.31286 6.02860 -0.001848 0.033036 0.017820 20.21228 5.86606 1.45447 -0.027559 0.065514 0.061774 18.38255 5.86606 7.64482 0.027559 0.065514 -0.061774 8.50329 2.26184 7.75838 0.027559 -0.065514 -0.061774 10.33303 2.26184 1.56804 -0.027559 -0.065514 0.061774 19.55554 2.17335 6.16647 -0.022668 0.058391 -0.022015 19.03929 2.17335 2.93282 0.022668 0.058391 0.022015 9.16003 5.95456 3.04638 0.022668 -0.058391 0.022015 9.67629 5.95456 6.28004 -0.022668 -0.058391 -0.022015 3.57553 3.01829 3.21316 -0.037922 -0.083175 -0.051063 15.26078 3.01829 6.11326 0.037922 -0.083175 0.051063 25.14004 5.10962 5.99969 0.037922 0.083175 0.051063 13.45479 5.10962 3.09960 -0.037922 0.083175 -0.051063 12.13195 -0.00000 7.89630 -0.055396 0.000000 0.002861 6.70436 -0.00000 1.43012 0.055396 0.000000 -0.002861 1.78659 -0.00000 1.98910 -0.089091 0.000000 0.048617 17.04972 -0.00000 7.33732 0.089091 0.000000 -0.048617 0.67534 -0.00000 3.05328 -0.027086 0.000000 -0.041606 18.16098 -0.00000 6.27314 0.027086 0.000000 0.041606 10.79606 -0.00000 7.04010 -0.030527 0.000000 -0.020997 8.04026 -0.00000 2.28632 0.030527 0.000000 0.020997 9.30023 -0.00000 7.45243 0.024065 0.000000 -0.105517 9.53609 -0.00000 1.87399 -0.024065 0.000000 0.105517 4.23111 2.47921 6.85466 -0.010715 0.017216 -0.039186 14.60521 2.47921 2.47176 0.010715 0.017216 0.039186 24.48447 5.64869 2.35820 0.010715 -0.017216 0.039186 14.11036 5.64869 6.74109 -0.010715 -0.017216 -0.039186 3.05382 2.03809 5.88399 -0.001597 -0.019215 -0.012480 15.78250 2.03809 3.44243 0.001597 -0.019215 0.012480 25.66176 6.08982 3.32887 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2.03940 6.19610 0.018875 0.091591 0.013806 25.01872 6.08850 6.08253 0.018875 -0.091591 0.013806 13.57611 6.08850 3.01676 -0.018875 -0.091591 -0.013806 22.49288 3.20632 2.49768 0.044986 -0.018460 0.031108 16.10195 3.20632 6.60161 -0.044986 -0.018460 -0.031108 6.22269 4.92158 6.71518 -0.044986 0.018460 -0.031108 12.61363 4.92158 2.61124 0.044986 0.018460 0.031108 13.07608 -0.00000 7.59220 0.049612 0.000000 0.016086 5.76024 -0.00000 1.73422 -0.049612 0.000000 -0.016086 12.10586 -0.00000 8.87591 0.039860 0.000000 0.012255 6.73046 -0.00000 0.45051 -0.039860 0.000000 -0.012255 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2892474314 eV energy without entropy= -689.2892474314 energy(sigma->0) = -689.28924743 d Force = 0.1349151E-01[ 0.601E-02, 0.210E-01] d Energy = 0.1381774E-01-0.326E-03 d Force = 0.1406473E+01[ 0.144E+01, 0.137E+01] d Ewald = 0.9570645E+01-0.816E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013818 1 .order -0.013538 -0.021465 -0.005612 (g-gl).g = 0.433E-01 g.g = 0.511E-01 gl.gl = 0.455E-01 g(Force) = 0.508E-01 g(Stress)= 0.320E-03 ortho = 0.663E-02 gamma = 0.95260 trial = 0.37363 opt step = 0.50589 (harmonic = 0.50589) maximal distance =0.02074202 next E = -689.289961 (d E = -0.01453) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.6526486E-02 (-0.8434033E-01) number of electron 559.9999988 magnetization augmentation part 35.1137771 magnetization free energy = -0.677096833717E+03 energy without entropy= -0.677096833717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.1022457E-02 (-0.1812755E-02) number of electron 559.9999988 magnetization augmentation part 35.1234152 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0815 1.0815 free energy = -0.677097856173E+03 energy without entropy= -0.677097856173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2944 total energy-change (2. order) : 0.2134113E-03 (-0.5132358E-04) number of electron 559.9999988 magnetization augmentation part 35.1234152 magnetization free energy = -0.677097642762E+03 energy without entropy= -0.677097642762E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5053 2 -35.5053 3 -35.2237 4 -35.2237 5 -35.0966 6 -35.0966 7 -35.0966 8 -35.0966 9 -39.1285 10 -39.5586 11 -39.0478 12 -39.0478 13 -38.9916 14 -38.9916 15 -38.9916 16 -38.9916 17 -95.0741 18 -95.0741 19 -95.0741 20 -95.0741 21 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15.14036 2.03841 6.19417 0.020742 0.093578 0.014925 25.02073 6.08642 6.07936 0.020742 -0.093578 0.014925 13.57724 6.08642 3.01439 -0.020742 -0.093578 -0.014925 22.49536 3.20572 2.49513 0.025350 -0.015568 0.020393 16.10261 3.20572 6.59862 -0.025350 -0.015568 -0.020393 6.22224 4.91910 6.71343 -0.025350 0.015568 -0.020393 12.61499 4.91910 2.60993 0.025350 0.015568 0.020393 13.07786 -0.00000 7.59086 0.038208 -0.000000 0.017026 5.75937 -0.00000 1.73251 -0.038208 -0.000000 -0.017026 12.10654 -0.00000 8.87456 0.039408 -0.000000 -0.014887 6.73070 -0.00000 0.44881 -0.039408 -0.000000 0.014887 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.2908761623 eV energy without entropy= -689.2908761623 energy(sigma->0) = -689.29087616 d Force = 0.1510206E-02[ 0.893E-03, 0.213E-02] d Energy = 0.1628731E-02-0.119E-03 d Force = 0.5148342E+00[ 0.519E+00, 0.511E+00] d Ewald = 0.3409498E+01-0.289E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.7622331E-02 (-0.6087737E+00) number of electron 559.9999986 magnetization augmentation part 35.1151911 magnetization free energy = -0.677090233842E+03 energy without entropy= -0.677090233842E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.9411372E-02 (-0.1325488E-01) number of electron 559.9999986 magnetization augmentation part 35.1294197 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1142 1.1142 free energy = -0.677099645214E+03 energy without entropy= -0.677099645214E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1652593E-02 (-0.4151959E-03) number of electron 559.9999986 magnetization augmentation part 35.1338058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4093 1.0650 1.7537 free energy = -0.677097992621E+03 energy without entropy= -0.677097992621E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.4079780E-03 (-0.1372527E-03) number of electron 559.9999986 magnetization augmentation part 35.1338058 magnetization free energy = -0.677097584643E+03 energy without entropy= -0.677097584643E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5114 2 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2.00000 266 -0.9333 2.00000 267 -0.9319 2.00000 268 -0.9203 2.00000 269 -0.8947 2.00000 270 -0.8840 2.00000 271 -0.8657 2.00000 272 -0.8434 2.00000 273 -0.8362 2.00000 274 -0.8241 2.00000 275 -0.7335 2.00000 276 -0.7018 2.00000 277 -0.6977 2.00000 278 -0.6941 2.00000 279 -0.5805 2.00000 280 -0.5601 2.00000 281 4.4020 0.00000 282 5.4916 0.00000 283 5.6614 0.00000 284 6.0820 0.00000 285 6.2664 0.00000 286 6.3009 0.00000 287 6.3037 0.00000 288 6.4814 0.00000 289 6.5225 0.00000 290 6.5635 0.00000 291 6.8198 0.00000 292 6.8939 0.00000 293 6.9137 0.00000 294 6.9949 0.00000 295 7.0907 0.00000 296 7.0999 0.00000 297 7.1727 0.00000 298 7.2106 0.00000 299 7.2930 0.00000 300 7.3950 0.00000 301 7.4945 0.00000 302 7.4981 0.00000 303 7.5340 0.00000 304 7.5749 0.00000 305 7.5847 0.00000 306 7.6312 0.00000 307 7.6595 0.00000 308 7.6700 0.00000 309 7.7363 0.00000 310 7.7910 0.00000 311 7.8109 0.00000 312 7.8322 0.00000 313 7.8415 0.00000 314 7.8959 0.00000 315 7.9505 0.00000 316 7.9917 0.00000 317 8.0064 0.00000 318 8.0115 0.00000 319 8.0419 0.00000 320 8.0606 0.00000 321 8.0659 0.00000 322 8.0669 0.00000 323 8.1244 0.00000 324 8.1583 0.00000 325 8.2383 0.00000 326 8.2737 0.00000 327 8.2924 0.00000 328 8.3237 0.00000 329 8.3334 0.00000 330 8.4114 0.00000 331 8.4769 0.00000 332 8.4872 0.00000 333 8.5188 0.00000 334 8.5193 0.00000 335 8.5839 0.00000 336 8.5883 0.00000 337 8.6103 0.00000 338 8.6157 0.00000 339 8.6270 0.00000 340 8.6417 0.00000 341 8.7075 0.00000 342 8.7383 0.00000 343 8.7551 0.00000 344 8.8425 0.00000 345 8.8540 0.00000 346 8.8604 0.00000 347 8.8749 0.00000 348 8.8789 0.00000 349 8.9133 0.00000 350 8.9561 0.00000 351 9.0107 0.00000 352 9.0127 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2285 2.00000 2 -28.2284 2.00000 3 -27.9501 2.00000 4 -27.9501 2.00000 5 -27.8212 2.00000 6 -27.8212 2.00000 7 -27.8147 2.00000 8 -27.8147 2.00000 9 -23.5014 2.00000 10 -23.4941 2.00000 11 -23.4367 2.00000 12 -23.4323 2.00000 13 -23.2799 2.00000 14 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6.89823 0.071414 0.050831 0.008062 19.22135 1.55594 2.18195 -0.071414 0.050831 -0.008062 9.33571 6.56115 2.30008 -0.071414 -0.050831 -0.008062 9.50835 6.56115 7.01635 0.071414 -0.050831 0.008062 3.69739 2.03768 3.12632 -0.010001 -0.041987 -0.032657 15.14667 2.03768 6.19010 0.010001 -0.041987 0.032657 25.03231 6.07940 6.07198 0.010001 0.041987 0.032657 13.58303 6.07940 3.00820 -0.010001 0.041987 -0.032657 22.50767 3.20398 2.48903 -0.044255 -0.006572 -0.022371 16.10767 3.20398 6.59116 0.044255 -0.006572 0.022371 6.22203 4.91311 6.70928 0.044255 0.006572 0.022371 12.62203 4.91311 2.60715 -0.044255 0.006572 -0.022371 13.08632 -0.00000 7.58853 -0.053900 0.000000 0.037445 5.75774 -0.00000 1.72790 0.053900 0.000000 -0.037445 12.11190 -0.00000 8.87176 0.032942 0.000000 -0.050767 6.73216 -0.00000 0.44467 -0.032942 0.000000 0.050767 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3031074115 eV energy without entropy= -689.3031074115 energy(sigma->0) = -689.30310741 d Force = 0.1270469E-01[ 0.600E-02, 0.194E-01] d Energy = 0.1223125E-01 0.473E-03 d Force =-0.1813107E+01[-0.177E+01,-0.186E+01] d Ewald = 0.3289155E+01-0.510E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012231 1 .order -0.012256 -0.020009 -0.004503 (g-gl).g = 0.441E-01 g.g = 0.439E-01 gl.gl = 0.511E-01 g(Force) = 0.427E-01 g(Stress)= 0.125E-02 ortho = 0.705E-02 gamma = 0.86220 trial = 0.40008 opt step = 0.51626 (harmonic = 0.51626) maximal distance =0.01961112 next E = -689.303786 (d E = -0.01291) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.3819817E-02 (-0.5139165E-01) number of electron 559.9999986 magnetization augmentation part 35.1281494 magnetization free energy = -0.677094172804E+03 energy without entropy= -0.677094172804E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.7879166E-03 (-0.1135756E-02) number of electron 559.9999986 magnetization augmentation part 35.1320738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1635 1.1635 free energy = -0.677094960721E+03 energy without entropy= -0.677094960721E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2720 total energy-change (2. order) : 0.1440261E-03 (-0.3781701E-04) number of electron 559.9999986 magnetization augmentation part 35.1320738 magnetization free energy = -0.677094816694E+03 energy without entropy= -0.677094816694E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5127 2 -35.5127 3 -35.2156 4 -35.2156 5 -35.0911 6 -35.0911 7 -35.0911 8 -35.0911 9 -39.1152 10 -39.5336 11 -39.0722 12 -39.0722 13 -38.9905 14 -38.9905 15 -38.9905 16 -38.9905 17 -95.0759 18 -95.0759 19 -95.0759 20 -95.0759 21 -94.8610 22 -94.8610 23 -94.8610 24 -94.8610 25 -93.8966 26 -93.8966 27 -93.5464 28 -93.5464 29 -93.3021 30 -93.3021 31 -93.3021 32 -93.3021 33 -74.4242 34 -74.4242 35 -74.4242 36 -74.4242 37 -74.5305 38 -74.5305 39 -74.5305 40 -74.5305 41 -74.5652 42 -74.5652 43 -74.5652 44 -74.5652 45 -74.7429 46 -74.7429 47 -74.7429 48 -74.7429 49 -74.5842 50 -74.5842 51 -74.5842 52 -74.5842 53 -74.5177 54 -74.5177 55 -74.5177 56 -74.5177 57 -74.6767 58 -74.6767 59 -74.6767 60 -74.6767 61 -74.1714 62 -74.1714 63 -74.1714 64 -74.1714 65 -75.6626 66 -75.6626 67 -74.9828 68 -74.9828 69 -75.2301 70 -75.2301 71 -75.2301 72 -75.2301 73 -74.8142 74 -74.8142 75 -74.8142 76 -74.8142 77 -75.2523 78 -75.2523 79 -75.2523 80 -75.2523 81 -75.1271 82 -75.1271 83 -75.1271 84 -75.1271 85 -75.1127 86 -75.1127 87 -39.0503 88 -39.0503 89 -39.4974 90 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8.0612 0.00000 321 8.0675 0.00000 322 8.0683 0.00000 323 8.1261 0.00000 324 8.1598 0.00000 325 8.2404 0.00000 326 8.2754 0.00000 327 8.2943 0.00000 328 8.3262 0.00000 329 8.3362 0.00000 330 8.4114 0.00000 331 8.4782 0.00000 332 8.4886 0.00000 333 8.5195 0.00000 334 8.5220 0.00000 335 8.5821 0.00000 336 8.5889 0.00000 337 8.6109 0.00000 338 8.6197 0.00000 339 8.6303 0.00000 340 8.6424 0.00000 341 8.7094 0.00000 342 8.7383 0.00000 343 8.7550 0.00000 344 8.8423 0.00000 345 8.8534 0.00000 346 8.8595 0.00000 347 8.8765 0.00000 348 8.8812 0.00000 349 8.9162 0.00000 350 8.9572 0.00000 351 9.0129 0.00000 352 9.0148 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2301 2.00000 2 -28.2301 2.00000 3 -27.9465 2.00000 4 -27.9465 2.00000 5 -27.8187 2.00000 6 -27.8187 2.00000 7 -27.8121 2.00000 8 -27.8121 2.00000 9 -23.5027 2.00000 10 -23.4954 2.00000 11 -23.4382 2.00000 12 -23.4338 2.00000 13 -23.2785 2.00000 14 -23.2695 2.00000 15 -23.2127 2.00000 16 -23.2075 2.00000 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0.000465 9.51203 6.55995 7.01559 0.075092 -0.061868 -0.000465 3.69754 2.03747 3.12549 -0.006935 -0.081793 -0.038195 15.14851 2.03747 6.18892 0.006935 -0.081793 0.038195 25.03567 6.07737 6.06984 0.006935 0.081793 0.038195 13.58471 6.07737 3.00641 -0.006935 0.081793 -0.038195 22.51124 3.20347 2.48725 -0.063539 -0.004113 -0.034884 16.10914 3.20347 6.58899 0.063539 -0.004113 0.034884 6.22197 4.91137 6.70807 0.063539 0.004113 0.034884 12.62407 4.91137 2.60634 -0.063539 0.004113 -0.034884 13.08878 -0.00000 7.58786 -0.080855 0.000000 0.043250 5.75727 -0.00000 1.72656 0.080855 0.000000 -0.043250 12.11346 -0.00000 8.87094 0.030803 0.000000 -0.061208 6.73259 -0.00000 0.44347 -0.030803 0.000000 0.061208 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3039117174 eV energy without entropy= -689.3039117174 energy(sigma->0) = -689.30391172 d Force = 0.1280886E-02[ 0.819E-03, 0.174E-02] d Energy = 0.8043059E-03 0.477E-03 d Force =-0.5089054E+00[-0.505E+00,-0.513E+00] d Ewald = 0.9734583E+00-0.148E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.3726527E-02 (-0.4365064E+00) number of electron 559.9999989 magnetization augmentation part 35.1322918 magnetization free energy = -0.677098687248E+03 energy without entropy= -0.677098687248E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5024 total energy-change (2. order) :-0.7287388E-02 (-0.9100050E-02) number of electron 559.9999989 magnetization augmentation part 35.1273648 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0572 1.0572 free energy = -0.677105974636E+03 energy without entropy= -0.677105974636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.9054010E-03 (-0.1901768E-03) number of electron 559.9999989 magnetization augmentation part 35.1273648 magnetization free energy = -0.677105069235E+03 energy without entropy= -0.677105069235E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5176 2 -35.5176 3 -35.2168 4 -35.2168 5 -35.0929 6 -35.0929 7 -35.0929 8 -35.0929 9 -39.1193 10 -39.5237 11 -39.0761 12 -39.0761 13 -38.9984 14 -38.9984 15 -38.9984 16 -38.9984 17 -95.0802 18 -95.0801 19 -95.0802 20 -95.0801 21 -94.8610 22 -94.8610 23 -94.8610 24 -94.8610 25 -93.8968 26 -93.8968 27 -93.5500 28 -93.5500 29 -93.3051 30 -93.3051 31 -93.3051 32 -93.3051 33 -74.4332 34 -74.4332 35 -74.4332 36 -74.4332 37 -74.5425 38 -74.5425 39 -74.5425 40 -74.5425 41 -74.5786 42 -74.5786 43 -74.5786 44 -74.5786 45 -74.7420 46 -74.7420 47 -74.7420 48 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----------------------------------------------------------------------------------------------- -.160E-09 -.142E-09 0.191E-09 0.284E-12 -.391E-14 0.952E-12 -.977E-14 0.320E-13 -.178E-14 0.186E-10 0.144E-10 -.227E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.33009 -0.00000 3.84754 0.021048 0.000000 0.016418 5.52481 -0.00000 5.46495 -0.021048 0.000000 -0.016418 2.90801 -0.00000 8.79598 -0.010127 0.000000 0.010059 15.94689 -0.00000 0.51652 0.010127 0.000000 -0.010059 22.84116 4.98257 7.77688 0.016041 -0.000191 -0.008304 15.79919 4.98257 1.29380 -0.016041 -0.000191 0.008304 5.90646 3.12759 1.41471 -0.016041 0.000191 0.008304 12.94844 3.12759 7.89779 0.016041 0.000191 -0.008304 9.42745 -0.00000 4.65625 0.000000 0.000000 -0.000000 -0.00000 -0.00000 0.00000 0.000000 0.000000 -0.000000 4.48109 4.05508 4.71670 0.000000 0.000000 -0.000000 14.37381 4.05508 4.59579 0.000000 0.000000 -0.000000 19.55884 4.03193 2.14083 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0.057144 0.004580 0.032935 12.63086 4.90754 2.60533 -0.057144 0.004580 -0.032935 13.09699 -0.00000 7.58932 -0.083366 0.000000 0.043595 5.75792 -0.00000 1.72317 0.083366 0.000000 -0.043595 12.12058 -0.00000 8.87088 0.029883 0.000000 -0.043267 6.73432 -0.00000 0.44161 -0.029883 0.000000 0.043267 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3161489216 eV energy without entropy= -689.3161489216 energy(sigma->0) = -689.31614892 d Force = 0.1238925E-01[ 0.104E-01, 0.144E-01] d Energy = 0.1223720E-01 0.152E-03 d Force =-0.5554806E+00[-0.503E+00,-0.607E+00] d Ewald =-0.1895000E+00-0.366E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.012237 1 .order -0.012185 -0.014071 -0.010299 (g-gl).g = 0.534E-01 g.g = 0.502E-01 gl.gl = 0.439E-01 g(Force) = 0.458E-01 g(Stress)= 0.446E-02 ortho = 0.237E-02 gamma = 1.21614 trial = 0.26499 opt step = 0.98856 (harmonic = 0.98856) maximal distance =0.04850112 next E = -689.330158 (d E = -0.02625) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4041251E-01 (-0.3240829E+01) number of electron 559.9999995 magnetization augmentation part 35.1259847 magnetization free energy = -0.677065562129E+03 energy without entropy= -0.677065562129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.5417231E-01 (-0.6723072E-01) number of electron 559.9999995 magnetization augmentation part 35.1158940 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0519 1.0519 free energy = -0.677119734434E+03 energy without entropy= -0.677119734434E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.6581014E-02 (-0.1491989E-02) number of electron 559.9999995 magnetization augmentation part 35.1123714 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4609 1.0433 1.8785 free energy = -0.677113153420E+03 energy without entropy= -0.677113153420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1678921E-02 (-0.9090710E-03) number of electron 559.9999995 magnetization augmentation part 35.1136713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4434 2.1871 1.0715 1.0715 free energy = -0.677111474499E+03 energy without entropy= -0.677111474499E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3904 total energy-change (2. order) : 0.3985568E-04 (-0.1315264E-03) number of electron 559.9999995 magnetization augmentation part 35.1136713 magnetization free energy = -0.677111434643E+03 energy without entropy= -0.677111434643E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5237 2 -35.5237 3 -35.2159 4 -35.2159 5 -35.0943 6 -35.0943 7 -35.0943 8 -35.0943 9 -39.1365 10 -39.4801 11 -39.0765 12 -39.0765 13 -39.0336 14 -39.0336 15 -39.0336 16 -39.0336 17 -95.0910 18 -95.0910 19 -95.0910 20 -95.0910 21 -94.8602 22 -94.8602 23 -94.8602 24 -94.8602 25 -93.8843 26 -93.8843 27 -93.5539 28 -93.5539 29 -93.3107 30 -93.3107 31 -93.3107 32 -93.3107 33 -74.4565 34 -74.4565 35 -74.4565 36 -74.4565 37 -74.5781 38 -74.5781 39 -74.5781 40 -74.5781 41 -74.6164 42 -74.6164 43 -74.6164 44 -74.6164 45 -74.7478 46 -74.7477 47 -74.7478 48 -74.7477 49 -74.5577 50 -74.5577 51 -74.5577 52 -74.5577 53 -74.5239 54 -74.5239 55 -74.5239 56 -74.5239 57 -74.6514 58 -74.6514 59 -74.6514 60 -74.6514 61 -74.1491 62 -74.1491 63 -74.1491 64 -74.1491 65 -75.6372 66 -75.6372 67 -74.9481 68 -74.9481 69 -75.2092 70 -75.2092 71 -75.2092 72 -75.2092 73 -74.8054 74 -74.8055 75 -74.8054 76 -74.8055 77 -75.2793 78 -75.2793 79 -75.2793 80 -75.2793 81 -75.1382 82 -75.1382 83 -75.1382 84 -75.1382 85 -75.0696 86 -75.0696 87 -39.0062 88 -39.0062 89 -39.4548 90 -39.4548 91 -38.0876 92 -38.0876 93 -39.1018 94 -39.1018 95 -38.2940 96 -38.2940 97 -38.2940 98 -38.2940 99 -38.8192 100 -38.8192 101 -38.8192 102 -38.8192 103 -38.1485 104 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15.17743 2.03285 6.18848 -0.008925 -0.142285 0.042325 25.08534 6.06454 6.06260 -0.008925 0.142285 0.042325 13.60955 6.06454 2.99288 0.008925 0.142285 -0.042325 22.55729 3.20031 2.47667 -0.032184 -0.007082 -0.025182 16.13760 3.20031 6.57880 0.032184 -0.007082 0.025182 6.22969 4.89708 6.70469 0.032184 0.007082 0.025182 12.64939 4.89708 2.60256 -0.032184 0.007082 -0.025182 13.11941 -0.00000 7.59333 -0.091170 -0.000000 0.045421 5.75967 -0.00000 1.71392 0.091170 -0.000000 -0.045421 12.14004 -0.00000 8.87072 0.029188 -0.000000 0.006890 6.73904 -0.00000 0.43654 -0.029188 -0.000000 -0.006890 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3277981808 eV energy without entropy= -689.3277981808 energy(sigma->0) = -689.32779818 d Force = 0.1534602E-01[ 0.235E-02, 0.283E-01] d Energy = 0.1164926E-01 0.370E-02 d Force =-0.1015514E+01[-0.635E+00,-0.140E+01] d Ewald = 0.2223993E-01-0.104E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.3561577E-02 (-0.1144953E+00) number of electron 559.9999994 magnetization augmentation part 35.1146762 magnetization free energy = -0.677115036076E+03 energy without entropy= -0.677115036076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.2087289E-02 (-0.2395113E-02) number of electron 559.9999994 magnetization augmentation part 35.1114105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0233 1.0233 free energy = -0.677117123365E+03 energy without entropy= -0.677117123365E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) : 0.1705059E-03 (-0.3449545E-04) number of electron 559.9999994 magnetization augmentation part 35.1114105 magnetization free energy = -0.677116952859E+03 energy without entropy= -0.677116952859E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5273 2 -35.5273 3 -35.2185 4 -35.2185 5 -35.0961 6 -35.0961 7 -35.0961 8 -35.0961 9 -39.1399 10 -39.4775 11 -39.0779 12 -39.0779 13 -39.0370 14 -39.0370 15 -39.0370 16 -39.0370 17 -95.0949 18 -95.0949 19 -95.0949 20 -95.0949 21 -94.8606 22 -94.8606 23 -94.8606 24 -94.8606 25 -93.8860 26 -93.8860 27 -93.5555 28 -93.5555 29 -93.3107 30 -93.3107 31 -93.3107 32 -93.3107 33 -74.4487 34 -74.4487 35 -74.4487 36 -74.4487 37 -74.5771 38 -74.5771 39 -74.5771 40 -74.5771 41 -74.6210 42 -74.6210 43 -74.6210 44 -74.6210 45 -74.7523 46 -74.7523 47 -74.7523 48 -74.7523 49 -74.5598 50 -74.5598 51 -74.5598 52 -74.5598 53 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alpha+bet : -7.6898 Fermi energy: -0.2380957897 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2441 2.00000 2 -28.2441 2.00000 3 -27.9487 2.00000 4 -27.9487 2.00000 5 -27.8233 2.00000 6 -27.8233 2.00000 7 -27.8168 2.00000 8 -27.8168 2.00000 9 -23.5362 2.00000 10 -23.5277 2.00000 11 -23.4703 2.00000 12 -23.4677 2.00000 13 -23.2580 2.00000 14 -23.2500 2.00000 15 -23.1923 2.00000 16 -23.1863 2.00000 17 -20.3753 2.00000 18 -20.3596 2.00000 19 -19.9925 2.00000 20 -19.9923 2.00000 21 -19.9749 2.00000 22 -19.9715 2.00000 23 -19.9468 2.00000 24 -19.9423 2.00000 25 -19.9231 2.00000 26 -19.9052 2.00000 27 -19.8273 2.00000 28 -19.8246 2.00000 29 -19.8067 2.00000 30 -19.8054 2.00000 31 -19.7269 2.00000 32 -19.7232 2.00000 33 -19.6491 2.00000 34 -19.6290 2.00000 35 -19.6209 2.00000 36 -19.5792 2.00000 37 -19.4104 2.00000 38 -19.3912 2.00000 39 -19.3475 2.00000 40 -19.3454 2.00000 41 -19.3133 2.00000 42 -19.3115 2.00000 43 -19.2808 2.00000 44 -19.2714 2.00000 45 -19.2678 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3.80911 0.52806 0.033290 0.158424 0.113856 8.45753 4.28618 0.65465 0.033290 -0.158424 0.113856 10.42559 4.28618 8.65242 -0.033290 -0.158424 -0.113856 20.84708 4.25067 3.76297 -0.011808 -0.145322 -0.087942 17.85678 4.25067 5.29091 0.011808 -0.145322 0.087942 7.94641 3.84463 5.41750 0.011808 0.145322 0.087942 10.93671 3.84463 3.88957 -0.011808 0.145322 -0.087942 20.67606 5.12137 6.01349 -0.001924 -0.023760 0.082564 18.02780 5.12137 3.04039 0.001924 -0.023760 -0.082564 8.11743 2.97393 3.16698 0.001924 0.023760 -0.082564 10.76569 2.97393 6.14009 -0.001924 0.023760 0.082564 20.79952 6.66047 4.11167 -0.018463 0.003293 0.037067 17.90434 6.66047 4.94221 0.018463 0.003293 -0.037067 7.99397 1.43483 5.06880 0.018463 -0.003293 -0.037067 10.88915 1.43483 4.23827 -0.018463 -0.003293 0.037067 20.28739 1.40675 8.91260 0.041557 0.108955 0.037995 18.41648 1.40675 0.14127 -0.041557 0.108955 -0.037995 8.50610 6.68854 0.26787 -0.041557 -0.108955 -0.037995 10.37701 6.68854 9.03920 0.041557 -0.108955 0.037995 21.20624 2.97363 1.24140 0.030551 0.017927 0.003609 17.49763 2.97363 7.81247 -0.030551 0.017927 -0.003609 7.58725 5.12167 7.93907 -0.030551 -0.017927 -0.003609 11.29586 5.12167 1.36800 0.030551 -0.017927 0.003609 22.74046 5.41341 4.76476 -0.091482 -0.041696 0.033828 15.96340 5.41341 4.28912 0.091482 -0.041696 -0.033828 6.05303 2.68188 4.41572 0.091482 0.041696 -0.033828 12.83009 2.68188 4.89136 -0.091482 0.041696 0.033828 3.39319 2.67796 0.13195 -0.212177 0.029841 0.009487 15.48993 2.67796 9.17513 0.212177 0.029841 -0.009487 25.40030 5.41733 9.04853 0.212177 -0.029841 -0.009487 13.30356 5.41733 0.00535 -0.212177 -0.029841 0.009487 0.80346 -0.00000 2.04978 -0.000616 0.000000 0.069083 18.07966 -0.00000 7.25729 0.000616 0.000000 -0.069083 9.92573 -0.00000 6.64440 -0.298482 0.000000 -0.358259 8.95739 -0.00000 2.66267 0.298482 0.000000 0.358259 3.60643 2.79219 6.13053 0.085690 -0.000380 0.047303 15.27669 2.79219 3.17654 -0.085690 -0.000380 -0.047303 25.18706 5.30310 3.04994 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-0.022893 8.42310 1.76328 6.87040 -0.058710 0.012203 -0.022893 10.46002 1.76328 2.43667 0.058710 0.012203 0.022893 20.42676 1.85218 5.69219 -0.133275 0.070840 0.030405 18.27710 1.85218 3.36169 0.133275 0.070840 -0.030405 8.36673 6.24312 3.48829 0.133275 -0.070840 -0.030405 10.51638 6.24312 5.81878 -0.133275 -0.070840 0.030405 19.47782 1.54741 6.89044 0.081433 0.110002 -0.001498 19.22604 1.54741 2.16344 -0.081433 0.110002 0.001498 9.31567 6.54789 2.29004 -0.081433 -0.110002 0.001498 9.56745 6.54789 7.01704 0.081433 -0.110002 -0.001498 3.70216 2.03198 3.11797 0.008278 -0.121121 -0.039378 15.18095 2.03198 6.18910 -0.008278 -0.121121 0.039378 25.09133 6.06332 6.06251 -0.008278 0.121121 0.039378 13.61254 6.06332 2.99137 0.008278 0.121121 -0.039378 22.56274 3.19998 2.47578 -0.027344 -0.006254 -0.022731 16.14112 3.19998 6.57809 0.027344 -0.006254 0.022731 6.23075 4.89532 6.70469 0.027344 0.006254 0.022731 12.65237 4.89532 2.60238 -0.027344 0.006254 -0.022731 13.12308 -0.00000 7.59477 -0.073440 0.000000 0.039459 5.76003 -0.00000 1.71230 0.073440 0.000000 -0.039459 12.14350 -0.00000 8.87132 0.028899 0.000000 0.012207 6.73962 -0.00000 0.43575 -0.028899 0.000000 -0.012207 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3337065314 eV energy without entropy= -689.3337065314 energy(sigma->0) = -689.33370653 d Force = 0.6760619E-02[ 0.639E-02, 0.713E-02] d Energy = 0.5908351E-02 0.852E-03 d Force = 0.3849198E-01[ 0.519E-01, 0.251E-01] d Ewald =-0.1348863E+00 0.173E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005908 1 .order -0.005906 -0.006149 -0.005664 (g-gl).g = 0.150E+00 g.g = 0.155E+00 gl.gl = 0.502E-01 g(Force) = 0.148E+00 g(Stress)= 0.676E-02 ortho =-0.629E-02 gamma = 2.98884 trial = 0.04508 opt step = 0.18031 (harmonic = 0.57051) maximal distance =0.02697244 next E = -689.366713 (d E = -0.03891) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) : 0.3503238E-02 (-0.1022958E+01) number of electron 559.9999993 magnetization augmentation part 35.1126935 magnetization free energy = -0.677113620127E+03 energy without entropy= -0.677113620127E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.1764575E-01 (-0.2083212E-01) number of electron 559.9999993 magnetization augmentation part 35.1030117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0133 1.0133 free energy = -0.677131265881E+03 energy without entropy= -0.677131265881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.1584194E-02 (-0.3643705E-03) number of electron 559.9999993 magnetization augmentation part 35.1011455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5817 0.9798 2.1835 free energy = -0.677129681687E+03 energy without entropy= -0.677129681687E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) : 0.4064968E-03 (-0.3305902E-03) number of electron 559.9999993 magnetization augmentation part 35.1011455 magnetization free energy = -0.677129275190E+03 energy without entropy= -0.677129275190E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5369 2 -35.5369 3 -35.2280 4 -35.2280 5 -35.1002 6 -35.1002 7 -35.1002 8 -35.1002 9 -39.1514 10 -39.4710 11 -39.0838 12 -39.0838 13 -39.0424 14 -39.0424 15 -39.0424 16 -39.0424 17 -95.1003 18 -95.1003 19 -95.1003 20 -95.1003 21 -94.8585 22 -94.8585 23 -94.8585 24 -94.8585 25 -93.8892 26 -93.8892 27 -93.5563 28 -93.5563 29 -93.3108 30 -93.3108 31 -93.3108 32 -93.3108 33 -74.4203 34 -74.4203 35 -74.4203 36 -74.4203 37 -74.5701 38 -74.5701 39 -74.5701 40 -74.5701 41 -74.6295 42 -74.6295 43 -74.6295 44 -74.6295 45 -74.7668 46 -74.7667 47 -74.7668 48 -74.7667 49 -74.5619 50 -74.5619 51 -74.5619 52 -74.5619 53 -74.5140 54 -74.5140 55 -74.5140 56 -74.5140 57 -74.6644 58 -74.6644 59 -74.6644 60 -74.6644 61 -74.1801 62 -74.1801 63 -74.1801 64 -74.1801 65 -75.6218 66 -75.6218 67 -74.9240 68 -74.9240 69 -75.2038 70 -75.2038 71 -75.2038 72 -75.2038 73 -74.8044 74 -74.8044 75 -74.8044 76 -74.8044 77 -75.2894 78 -75.2894 79 -75.2894 80 -75.2894 81 -75.1405 82 -75.1405 83 -75.1405 84 -75.1405 85 -75.0713 86 -75.0713 87 -38.9861 88 -38.9861 89 -39.4463 90 -39.4463 91 -38.0889 92 -38.0889 93 -39.0615 94 -39.0615 95 -38.2698 96 -38.2698 97 -38.2698 98 -38.2698 99 -38.7981 100 -38.7981 101 -38.7981 102 -38.7981 103 -38.1526 104 -38.1525 105 -38.1526 106 -38.1525 107 -38.4734 108 -38.4734 109 -38.4734 110 -38.4734 111 -38.9073 112 -38.9074 113 -38.9073 114 -38.9074 115 -38.9531 116 -38.9531 117 -38.9531 118 -38.9531 119 -38.6763 120 -38.6763 121 -38.6763 122 -38.6763 123 -38.4494 124 -38.4493 125 -38.4494 126 -38.4493 127 -38.5443 128 -38.5443 129 -38.7735 130 -38.7735 E-fermi : -0.2492 XC(G=0): -8.5174 alpha+bet : -7.6872 Fermi energy: -0.2491625807 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2538 2.00000 2 -28.2538 2.00000 3 -27.9582 2.00000 4 -27.9581 2.00000 5 -27.8276 2.00000 6 -27.8275 2.00000 7 -27.8211 2.00000 8 -27.8210 2.00000 9 -23.5413 2.00000 10 -23.5329 2.00000 11 -23.4759 2.00000 12 -23.4733 2.00000 13 -23.2494 2.00000 14 -23.2414 2.00000 15 -23.1842 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-0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3471154439 eV energy without entropy= -689.3471154439 energy(sigma->0) = -689.34711544 d Force = 0.1354646E-01[ 0.792E-02, 0.192E-01] d Energy = 0.1340891E-01 0.138E-03 d Force = 0.2670436E+00[ 0.387E+00, 0.147E+00] d Ewald =-0.2344836E+00 0.502E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.6632961E-03 (-0.2425555E+00) number of electron 559.9999994 magnetization augmentation part 35.1026491 magnetization free energy = -0.677129018391E+03 energy without entropy= -0.677129018391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.4370563E-02 (-0.5153153E-02) number of electron 559.9999994 magnetization augmentation part 35.0977667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0093 1.0093 free energy = -0.677133388954E+03 energy without entropy= -0.677133388954E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3296 total energy-change (2. order) : 0.3866528E-03 (-0.8113211E-04) number of electron 559.9999994 magnetization augmentation part 35.0977667 magnetization free energy = -0.677133002301E+03 energy without entropy= -0.677133002301E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5429 2 -35.5429 3 -35.2339 4 -35.2339 5 -35.1039 6 -35.1039 7 -35.1039 8 -35.1039 9 -39.1552 10 -39.4696 11 -39.0860 12 -39.0860 13 -39.0439 14 -39.0439 15 -39.0439 16 -39.0439 17 -95.1041 18 -95.1041 19 -95.1041 20 -95.1041 21 -94.8588 22 -94.8588 23 -94.8588 24 -94.8588 25 -93.8935 26 -93.8935 27 -93.5600 28 -93.5600 29 -93.3129 30 -93.3129 31 -93.3129 32 -93.3129 33 -74.4213 34 -74.4213 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0.00000 285 6.2169 0.00000 286 6.2891 0.00000 287 6.3149 0.00000 288 6.4536 0.00000 289 6.5268 0.00000 290 6.5698 0.00000 291 6.8013 0.00000 292 6.8848 0.00000 293 6.9052 0.00000 294 6.9815 0.00000 295 7.0797 0.00000 296 7.0868 0.00000 297 7.1377 0.00000 298 7.1831 0.00000 299 7.2667 0.00000 300 7.3811 0.00000 301 7.4691 0.00000 302 7.4718 0.00000 303 7.5135 0.00000 304 7.5495 0.00000 305 7.5912 0.00000 306 7.5960 0.00000 307 7.6328 0.00000 308 7.6478 0.00000 309 7.6940 0.00000 310 7.7622 0.00000 311 7.7840 0.00000 312 7.7969 0.00000 313 7.8275 0.00000 314 7.8809 0.00000 315 7.9236 0.00000 316 7.9823 0.00000 317 7.9877 0.00000 318 7.9920 0.00000 319 8.0204 0.00000 320 8.0392 0.00000 321 8.0588 0.00000 322 8.0620 0.00000 323 8.0833 0.00000 324 8.1379 0.00000 325 8.2282 0.00000 326 8.2713 0.00000 327 8.2793 0.00000 328 8.3250 0.00000 329 8.3461 0.00000 330 8.3894 0.00000 331 8.4421 0.00000 332 8.4641 0.00000 333 8.4848 0.00000 334 8.4930 0.00000 335 8.5470 0.00000 336 8.5742 0.00000 337 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0.236E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1214603E-01 (-0.9489336E+00) number of electron 559.9999999 magnetization augmentation part 35.0978677 magnetization free energy = -0.677121242928E+03 energy without entropy= -0.677121242928E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) :-0.1616207E-01 (-0.1917193E-01) number of electron 559.9999999 magnetization augmentation part 35.0887314 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0211 1.0211 free energy = -0.677137404997E+03 energy without entropy= -0.677137404997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) : 0.1434549E-02 (-0.3377193E-03) number of electron 559.9999999 magnetization augmentation part 35.0872443 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5975 0.9835 2.2115 free energy = -0.677135970448E+03 energy without entropy= -0.677135970448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4160 total energy-change (2. order) : 0.3565134E-03 (-0.3131161E-03) number of electron 559.9999999 magnetization augmentation part 35.0872443 magnetization free energy = -0.677135613935E+03 energy without entropy= -0.677135613935E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5534 2 -35.5534 3 -35.2446 4 -35.2446 5 -35.1086 6 -35.1086 7 -35.1086 8 -35.1086 9 -39.1669 10 -39.4627 11 -39.0923 12 -39.0923 13 -39.0477 14 -39.0477 15 -39.0477 16 -39.0477 17 -95.1091 18 -95.1091 19 -95.1091 20 -95.1091 21 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15.20681 2.02561 6.19365 -0.003915 0.030945 0.017685 25.13532 6.05431 6.06186 -0.003915 -0.030945 0.017685 13.63447 6.05431 2.98028 0.003915 -0.030945 -0.017685 22.60281 3.19752 2.46926 0.008050 0.000355 -0.002081 16.16698 3.19752 6.57288 -0.008050 0.000355 0.002081 6.23847 4.88240 6.70467 -0.008050 -0.000355 0.002081 12.67430 4.88240 2.60105 0.008050 -0.000355 -0.002081 13.15012 -0.00000 7.60535 0.068923 -0.000000 -0.007698 5.76266 -0.00000 1.70037 -0.068923 -0.000000 0.007698 12.16888 -0.00000 8.87578 0.026254 -0.000000 0.063804 6.74390 -0.00000 0.42995 -0.026254 -0.000000 -0.063804 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3547621205 eV energy without entropy= -689.3547621205 energy(sigma->0) = -689.35476212 d Force = 0.3056640E-02[-0.253E-02, 0.864E-02] d Energy = 0.3445683E-02-0.389E-03 d Force = 0.5943236E+00[ 0.704E+00, 0.485E+00] d Ewald = 0.1396967E+00 0.455E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4320 total energy-change (2. order) : 0.2261656E-02 (-0.1169158E+00) number of electron 559.9999997 magnetization augmentation part 35.0891586 magnetization free energy = -0.677133708792E+03 energy without entropy= -0.677133708792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) :-0.1943710E-02 (-0.2311264E-02) number of electron 559.9999997 magnetization augmentation part 35.0929540 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9894 0.9894 free energy = -0.677135652502E+03 energy without entropy= -0.677135652502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2656 total energy-change (2. order) : 0.2185257E-03 (-0.3412468E-04) number of electron 559.9999997 magnetization augmentation part 35.0929540 magnetization free energy = -0.677135433976E+03 energy without entropy= -0.677135433976E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5522 2 -35.5522 3 -35.2432 4 -35.2432 5 -35.1077 6 -35.1077 7 -35.1077 8 -35.1077 9 -39.1638 10 -39.4628 11 -39.0914 12 -39.0914 13 -39.0466 14 -39.0466 15 -39.0466 16 -39.0466 17 -95.1081 18 -95.1081 19 -95.1081 20 -95.1081 21 -94.8570 22 -94.8570 23 -94.8570 24 -94.8570 25 -93.8959 26 -93.8959 27 -93.5600 28 -93.5600 29 -93.3132 30 -93.3132 31 -93.3132 32 -93.3132 33 -74.4067 34 -74.4067 35 -74.4067 36 -74.4067 37 -74.5752 38 -74.5752 39 -74.5752 40 -74.5752 41 -74.6441 42 -74.6441 43 -74.6441 44 -74.6441 45 -74.7784 46 -74.7783 47 -74.7784 48 -74.7783 49 -74.5692 50 -74.5692 51 -74.5692 52 -74.5692 53 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-.153E-09 -.250E-09 -.475E-10 -.101E-12 0.458E-12 0.341E-12 0.266E-14 0.293E-13 0.124E-13 -.143E-10 0.388E-10 0.203E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.37946 -0.00000 3.83801 -0.004549 0.000000 0.028267 5.52920 -0.00000 5.46790 0.004549 0.000000 -0.028267 2.90553 -0.00000 8.78713 -0.030484 0.000000 0.021980 16.00313 -0.00000 0.51878 0.030484 0.000000 -0.021980 22.91200 4.96501 7.76368 0.019929 -0.006072 -0.021203 15.84864 4.96501 1.28008 -0.019929 -0.006072 0.021203 5.92265 3.11704 1.41116 -0.019929 0.006072 0.021203 12.98601 3.11704 7.89476 0.019929 0.006072 -0.021203 9.45433 -0.00000 4.65296 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.49133 4.04103 4.71849 -0.000000 0.000000 0.000000 14.41732 4.04103 4.58742 -0.000000 0.000000 0.000000 19.62382 4.01812 2.13172 0.020616 0.058851 -0.061912 19.13682 4.01812 6.91205 -0.020616 0.058851 0.061912 9.21083 4.06393 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0.048035 0.000000 0.000166 5.76229 -0.00000 1.70203 -0.048035 0.000000 -0.000166 12.16535 -0.00000 8.87516 0.027590 0.000000 0.056754 6.74330 -0.00000 0.43075 -0.027590 0.000000 -0.056754 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3543066819 eV energy without entropy= -689.3543066819 energy(sigma->0) = -689.35430668 d Force =-0.3311916E-03[-0.155E-02, 0.889E-03] d Energy =-0.4554386E-03 0.124E-03 d Force =-0.2398351E+00[-0.226E+00,-0.253E+00] d Ewald =-0.7918516E-01-0.161E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.8576641E-02 (-0.6663926E-01) number of electron 560.0000001 magnetization augmentation part 35.0949900 magnetization free energy = -0.677144229143E+03 energy without entropy= -0.677144229143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.1373395E-02 (-0.1636136E-02) number of electron 560.0000001 magnetization augmentation part 35.0950734 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0365 1.0365 free energy = -0.677145602538E+03 energy without entropy= -0.677145602538E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2784 total energy-change (2. order) : 0.1611979E-03 (-0.3357409E-04) number of electron 560.0000001 magnetization augmentation part 35.0950734 magnetization free energy = -0.677145441340E+03 energy without entropy= -0.677145441340E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-.526E+02 -.119E+02 -.241E+02 0.681E+01 0.166E+01 0.374E+01 0.216E-03 0.907E-03 0.118E-02 -.591E+02 0.482E-05 0.141E+02 0.662E+02 0.347E-12 -.166E+02 -.711E+01 0.000E+00 0.243E+01 0.726E-03 -.623E-07 -.233E-02 0.591E+02 -.482E-05 -.141E+02 -.662E+02 0.183E-11 0.166E+02 0.711E+01 0.000E+00 -.243E+01 -.726E-03 0.623E-07 0.233E-02 0.139E+02 0.922E-06 -.811E+02 -.144E+02 -.162E-12 0.894E+02 0.506E+00 0.000E+00 -.819E+01 -.101E-02 -.234E-07 -.127E-02 -.139E+02 -.922E-06 0.811E+02 0.144E+02 0.238E-11 -.894E+02 -.506E+00 0.000E+00 0.819E+01 0.101E-02 0.234E-07 0.127E-02 ----------------------------------------------------------------------------------------------- -.139E-11 -.336E-10 -.537E-09 0.384E-12 0.471E-12 -.426E-12 0.355E-14 -.149E-13 -.213E-13 -.510E-10 -.371E-10 0.133E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.38076 -0.00000 3.83820 -0.002431 0.000000 0.026409 5.52910 -0.00000 5.46811 0.002431 0.000000 -0.026409 2.90529 -0.00000 8.78691 -0.029265 0.000000 0.020255 16.00457 -0.00000 0.51940 0.029265 0.000000 -0.020255 22.91373 4.96418 7.76379 0.019607 -0.006889 -0.019120 15.84951 4.96418 1.28012 -0.019607 -0.006889 0.019120 5.92282 3.11659 1.41132 -0.019607 0.006889 0.019120 12.98704 3.11659 7.89499 0.019607 0.006889 -0.019120 9.45493 -0.00000 4.65315 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.49159 4.04039 4.71875 -0.000000 0.000000 0.000000 14.41827 4.04039 4.58755 -0.000000 0.000000 0.000000 19.62535 4.01780 2.13171 0.018458 0.058899 -0.059216 19.13788 4.01780 6.91220 -0.018458 0.058899 0.059216 9.21120 4.06297 7.04340 -0.018458 -0.058899 0.059216 9.69867 4.06297 2.26291 0.018458 -0.058899 -0.059216 21.28258 5.32305 4.66479 0.065443 0.048126 -0.088981 17.48066 5.32305 4.37911 -0.065443 0.048126 0.088981 7.55397 2.75773 4.51031 -0.065443 -0.048126 0.088981 11.35589 2.75773 4.79600 0.065443 -0.048126 -0.088981 16.99072 2.72747 9.19162 0.093268 0.015696 0.045796 21.77251 2.72747 -0.14772 -0.093268 0.015696 -0.045796 11.84583 5.35331 -0.01651 -0.093268 -0.015696 -0.045796 7.06404 5.35331 9.32282 0.093268 -0.015696 0.045796 3.94053 -0.00000 2.51982 -0.039291 0.000000 -0.022856 14.96933 -0.00000 6.78649 0.039291 0.000000 0.022856 2.15680 -0.00000 5.66264 0.006167 0.000000 0.014515 16.75306 -0.00000 3.64367 -0.006167 0.000000 -0.014515 23.34214 6.28599 0.98994 0.030948 -0.006758 0.005009 15.42110 6.28599 8.05396 -0.030948 -0.006758 -0.005009 5.49441 1.79478 8.18516 -0.030948 0.006758 -0.005009 13.41545 1.79478 1.12114 0.030948 0.006758 0.005009 20.36628 3.81610 8.52418 0.019418 0.024881 -0.030897 18.39695 3.81610 0.51972 -0.019418 0.024881 0.030897 8.47027 4.26468 0.65092 -0.019418 -0.024881 0.030897 10.43960 4.26468 8.65538 0.019418 -0.024881 -0.030897 20.88241 4.22862 3.76346 0.009360 -0.050907 -0.028599 17.88082 4.22862 5.28045 -0.009360 -0.050907 0.028599 7.95413 3.85216 5.41165 -0.009360 0.050907 0.028599 10.95573 3.85216 3.89466 0.009360 0.050907 -0.028599 20.70580 5.11519 6.00890 -0.000839 -0.018308 0.071819 18.05744 5.11519 3.03501 0.000839 -0.018308 -0.071819 8.13075 2.96558 3.16621 0.000839 0.018308 -0.071819 10.77911 2.96558 6.14010 -0.000839 0.018308 0.071819 20.83103 6.64209 4.09568 -0.040447 0.045826 0.044428 17.93220 6.64209 4.94822 0.040447 0.045826 -0.044428 8.00552 1.43869 5.07943 0.040447 -0.045826 -0.044428 10.90434 1.43869 4.22688 -0.040447 -0.045826 0.044428 20.31267 1.41043 8.89416 0.043695 0.049720 0.051562 18.45056 1.41043 0.14974 -0.043695 0.049720 -0.051562 8.52388 6.67035 0.28094 -0.043695 -0.049720 -0.051562 10.38599 6.67035 9.02537 0.043695 -0.049720 0.051562 21.23278 2.96418 1.22851 0.085673 -0.011346 -0.066280 17.53045 2.96418 7.81540 -0.085673 -0.011346 0.066280 7.60376 5.11660 7.94660 -0.085673 0.011346 0.066280 11.30610 5.11660 1.35971 0.085673 0.011346 -0.066280 22.77137 5.40393 4.76211 -0.017207 -0.047217 0.040057 15.99187 5.40393 4.28179 0.017207 -0.047217 -0.040057 6.06518 2.67685 4.41299 0.017207 0.047217 -0.040057 12.84468 2.67685 4.89332 -0.017207 0.047217 0.040057 3.39025 2.67578 0.13302 -0.028716 -0.007506 0.011818 15.51961 2.67578 9.17329 0.028716 -0.007506 -0.011818 25.44629 5.40500 9.04209 0.028716 0.007506 -0.011818 13.31694 5.40500 0.00182 -0.028716 0.007506 0.011818 0.80398 -0.00000 2.03232 0.111866 0.000000 0.053082 18.10588 -0.00000 7.27398 -0.111866 0.000000 -0.053082 9.95760 -0.00000 6.63707 -0.299771 0.000000 -0.287268 8.95226 -0.00000 2.66924 0.299771 0.000000 0.287268 3.60998 2.78103 6.12751 0.103004 -0.054630 0.064897 15.29988 2.78103 3.17880 -0.103004 -0.054630 -0.064897 25.22656 5.29974 3.04760 -0.103004 0.054630 -0.064897 13.53667 5.29974 5.99631 0.103004 0.054630 0.064897 20.33954 5.85010 1.45441 0.076511 0.029171 0.040613 18.42369 5.85010 7.58949 -0.076511 0.029171 -0.040613 8.49701 2.23067 7.72070 -0.076511 -0.029171 -0.040613 10.41285 2.23067 1.58561 0.076511 -0.029171 0.040613 19.64112 2.15651 6.13129 0.057018 -0.087115 0.008820 19.12211 2.15651 2.91262 -0.057018 -0.087115 -0.008820 9.19542 5.92426 3.04382 -0.057018 0.087115 -0.008820 9.71444 5.92426 6.26249 0.057018 0.087115 0.008820 3.59410 3.00465 3.20021 -0.020234 -0.013407 -0.016634 15.31577 3.00465 6.10610 0.020234 -0.013407 0.016634 25.24245 5.07613 5.97490 0.020234 0.013407 0.016634 13.52078 5.07613 3.06901 -0.020234 0.013407 -0.016634 12.20080 -0.00000 7.89770 -0.014579 0.000000 0.012265 6.70906 -0.00000 1.40861 0.014579 0.000000 -0.012265 1.78965 -0.00000 1.93825 -0.076816 0.000000 0.058868 17.12021 -0.00000 7.36805 0.076816 0.000000 -0.058868 0.68139 -0.00000 3.00229 -0.057688 0.000000 -0.073749 18.22847 -0.00000 6.30402 0.057688 0.000000 0.073749 10.87248 -0.00000 7.03146 0.171007 0.000000 0.121720 8.03739 -0.00000 2.27485 -0.171007 0.000000 -0.121720 9.35742 -0.00000 7.40025 0.032800 0.000000 0.043703 9.55244 -0.00000 1.90606 -0.032800 0.000000 -0.043703 4.24532 2.45794 6.84446 -0.100603 0.039063 -0.092256 14.66454 2.45794 2.46185 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1.54362 6.89022 0.089298 0.116690 0.019237 19.22295 1.54362 2.15369 -0.089298 0.116690 -0.019237 9.29627 6.53715 2.28489 -0.089298 -0.116690 -0.019237 9.61360 6.53715 7.02142 0.089298 -0.116690 0.019237 3.70556 2.02600 3.11236 0.003416 0.021969 -0.019409 15.20430 2.02600 6.19395 -0.003416 0.021969 0.019409 25.13099 6.05478 6.06275 -0.003416 -0.021969 0.019409 13.63224 6.05478 2.98116 0.003416 -0.021969 -0.019409 22.59883 3.19767 2.47028 -0.000405 0.001698 -0.007736 16.16440 3.19767 6.57362 0.000405 0.001698 0.007736 6.23771 4.88310 6.70483 0.000405 -0.001698 0.007736 12.67215 4.88310 2.60148 -0.000405 -0.001698 -0.007736 13.14804 -0.00000 7.60515 0.059134 0.000000 -0.007675 5.76183 -0.00000 1.70115 -0.059134 0.000000 0.007675 12.16691 -0.00000 8.87612 0.024345 0.000000 0.053571 6.74295 -0.00000 0.43018 -0.024345 0.000000 -0.053571 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3659304735 eV energy without entropy= -689.3659304735 energy(sigma->0) = -689.36593047 d Force = 0.1186708E-01[ 0.986E-02, 0.139E-01] d Energy = 0.1162379E-01 0.243E-03 d Force =-0.1406964E+01[-0.141E+01,-0.140E+01] d Ewald =-0.1003051E+01-0.404E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011624 1 .order -0.011726 -0.013633 -0.009818 (g-gl).g = 0.440E-01 g.g = 0.129E+00 gl.gl = 0.155E+00 g(Force) = 0.126E+00 g(Stress)= 0.268E-02 ortho = 0.160E-01 gamma = 0.28330 trial = 0.10211 opt step = 0.36489 (harmonic = 0.36489) maximal distance =0.01606558 next E = -689.378665 (d E = -0.02436) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6309691E-03 (-0.4292847E+00) number of electron 560.0000011 magnetization augmentation part 35.1020023 magnetization free energy = -0.677146233507E+03 energy without entropy= -0.677146233507E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) :-0.8062814E-02 (-0.9972899E-02) number of electron 560.0000011 magnetization augmentation part 35.1024782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0832 1.0832 free energy = -0.677154296320E+03 energy without entropy= -0.677154296320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4960 total energy-change (2. order) : 0.9034216E-03 (-0.2685163E-03) number of electron 560.0000011 magnetization augmentation part 35.1024782 magnetization free energy = -0.677153392899E+03 energy without entropy= -0.677153392899E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5610 2 -35.5610 3 -35.2450 4 -35.2450 5 -35.1048 6 -35.1048 7 -35.1048 8 -35.1048 9 -39.1440 10 -39.4800 11 -39.1068 12 -39.1068 13 -39.0444 14 -39.0444 15 -39.0444 16 -39.0444 17 -95.1089 18 -95.1089 19 -95.1089 20 -95.1089 21 -94.8528 22 -94.8528 23 -94.8528 24 -94.8528 25 -93.9001 26 -93.9001 27 -93.5610 28 -93.5610 29 -93.2980 30 -93.2979 31 -93.2980 32 -93.2979 33 -74.3931 34 -74.3931 35 -74.3931 36 -74.3931 37 -74.5631 38 -74.5631 39 -74.5631 40 -74.5631 41 -74.6066 42 -74.6066 43 -74.6066 44 -74.6066 45 -74.7899 46 -74.7899 47 -74.7899 48 -74.7899 49 -74.5937 50 -74.5937 51 -74.5937 52 -74.5937 53 -74.4975 54 -74.4974 55 -74.4975 56 -74.4974 57 -74.7121 58 -74.7121 59 -74.7121 60 -74.7121 61 -74.1808 62 -74.1808 63 -74.1808 64 -74.1808 65 -75.6178 66 -75.6178 67 -74.8605 68 -74.8605 69 -75.2060 70 -75.2060 71 -75.2060 72 -75.2060 73 -74.7793 74 -74.7793 75 -74.7793 76 -74.7793 77 -75.3049 78 -75.3049 79 -75.3049 80 -75.3049 81 -75.1508 82 -75.1508 83 -75.1508 84 -75.1508 85 -75.1020 86 -75.1020 87 -39.0254 88 -39.0254 89 -39.4720 90 -39.4720 91 -37.8988 92 -37.8988 93 -38.9751 94 -38.9751 95 -38.3150 96 -38.3150 97 -38.3150 98 -38.3150 99 -38.7667 100 -38.7666 101 -38.7667 102 -38.7666 103 -38.2124 104 -38.2124 105 -38.2124 106 -38.2124 107 -38.4450 108 -38.4449 109 -38.4450 110 -38.4449 111 -38.9856 112 -38.9856 113 -38.9856 114 -38.9856 115 -38.9911 116 -38.9910 117 -38.9911 118 -38.9910 119 -38.6486 120 -38.6486 121 -38.6486 122 -38.6486 123 -38.4589 124 -38.4588 125 -38.4589 126 -38.4588 127 -38.5938 128 -38.5938 129 -38.7849 130 -38.7849 E-fermi : -0.2674 XC(G=0): -8.5160 alpha+bet : -7.6850 Fermi energy: -0.2674270007 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2772 2.00000 2 -28.2772 2.00000 3 -27.9747 2.00000 4 -27.9747 2.00000 5 -27.8317 2.00000 6 -27.8316 2.00000 7 -27.8252 2.00000 8 -27.8251 2.00000 9 -23.5375 2.00000 10 -23.5289 2.00000 11 -23.4740 2.00000 12 -23.4713 2.00000 13 -23.2513 2.00000 14 -23.2431 2.00000 15 -23.1864 2.00000 16 -23.1802 2.00000 17 -20.3886 2.00000 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-0.014495 15.85174 4.96204 1.28020 -0.017680 -0.010246 0.014495 5.92327 3.11544 1.41174 -0.017680 0.010246 0.014495 12.98970 3.11544 7.89559 0.017680 0.010246 -0.014495 9.45648 -0.00000 4.65366 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.49225 4.03874 4.71943 0.000000 -0.000000 -0.000000 14.42072 4.03874 4.58790 -0.000000 -0.000000 -0.000000 19.62929 4.01699 2.13167 0.013369 0.059261 -0.052894 19.14061 4.01699 6.91259 -0.013369 0.059261 0.052894 9.21214 4.06050 7.04412 -0.013369 -0.059261 0.052894 9.70082 4.06050 2.26320 0.013369 -0.059261 -0.052894 21.28800 5.32103 4.66394 -0.145176 -0.063029 0.009563 17.48190 5.32103 4.38032 0.145176 -0.063029 -0.009563 7.55344 2.75646 4.51185 0.145176 0.063029 -0.009563 11.35953 2.75646 4.79547 -0.145176 0.063029 0.009563 16.99515 2.72647 9.19387 0.056771 0.127272 0.058199 21.77476 2.72647 -0.14961 -0.056771 0.127272 -0.058199 11.84629 5.35102 -0.01808 -0.056771 -0.127272 -0.058199 7.06668 5.35102 9.32540 0.056771 -0.127272 0.058199 3.94052 -0.00000 2.51782 -0.034168 -0.000000 -0.016859 14.97244 -0.00000 6.78950 0.034168 -0.000000 0.016859 2.15882 -0.00000 5.66077 0.009133 -0.000000 0.018318 16.75414 -0.00000 3.64655 -0.009133 -0.000000 -0.018318 23.34816 6.28238 0.98895 0.027069 0.001543 -0.000324 15.42174 6.28238 8.05530 -0.027069 0.001543 0.000324 5.49327 1.79511 8.18684 -0.027069 -0.001543 0.000324 13.41969 1.79511 1.12049 0.027069 -0.001543 -0.000324 20.37011 3.81829 8.52469 0.015555 -0.019025 -0.009803 18.39979 3.81829 0.51957 -0.015555 -0.019025 0.009803 8.47133 4.25920 0.65110 -0.015555 0.019025 0.009803 10.44164 4.25920 8.65622 0.015555 0.019025 -0.009803 20.88670 4.22254 3.76459 0.039805 0.029372 0.007153 17.88320 4.22254 5.27967 -0.039805 0.029372 -0.007153 7.95473 3.85495 5.41120 -0.039805 -0.029372 -0.007153 10.95824 3.85495 3.89612 0.039805 -0.029372 0.007153 20.70875 5.11353 6.01054 0.053276 0.002784 -0.046794 18.06115 5.11353 3.03372 -0.053276 0.002784 0.046794 8.13268 2.96395 3.16525 -0.053276 -0.002784 0.046794 10.78029 2.96395 6.14207 0.053276 -0.002784 -0.046794 20.83389 6.63843 4.09387 -0.012906 0.038731 0.042768 17.93602 6.63843 4.95039 0.012906 0.038731 -0.042768 8.00755 1.43906 5.08192 0.012906 -0.038731 -0.042768 10.90542 1.43906 4.22540 -0.012906 -0.038731 0.042768 20.31580 1.41220 8.89177 -0.003882 -0.030177 0.029328 18.45410 1.41220 0.15249 0.003882 -0.030177 -0.029328 8.52563 6.66529 0.28402 0.003882 0.030177 -0.029328 10.38733 6.66529 9.02330 -0.003882 0.030177 0.029328 21.23588 2.96183 1.22612 0.049014 -0.004817 -0.031392 17.53402 2.96183 7.81814 -0.049014 -0.004817 0.031392 7.60556 5.11566 7.94967 -0.049014 0.004817 0.031392 11.30741 5.11566 1.35765 0.049014 0.004817 -0.031392 22.77360 5.40119 4.76361 0.097052 -0.035148 0.028924 15.99630 5.40119 4.28065 -0.097052 -0.035148 -0.028924 6.06783 2.67629 4.41218 -0.097052 0.035148 -0.028924 12.84513 2.67629 4.89514 0.097052 0.035148 0.028924 3.38840 2.67525 0.13372 0.009136 -0.015744 0.000677 15.52456 2.67525 9.17360 -0.009136 -0.015744 -0.000677 25.45303 5.40224 9.04207 -0.009136 0.015744 -0.000677 13.31687 5.40224 0.00219 0.009136 0.015744 0.000677 0.80583 -0.00000 2.02934 0.007707 -0.000000 -0.052856 18.10713 -0.00000 7.27798 -0.007707 -0.000000 0.052856 9.95821 -0.00000 6.63159 0.099081 -0.000000 -0.039045 8.95476 -0.00000 2.67574 -0.099081 -0.000000 0.039045 3.61225 2.77780 6.12818 -0.011951 -0.038379 -0.058233 15.30072 2.77780 3.17914 0.011951 -0.038379 0.058233 25.22919 5.29969 3.04761 0.011951 0.038379 0.058233 13.54072 5.29969 5.99665 -0.011951 0.038379 -0.058233 20.34781 5.84973 1.45706 -0.075886 -0.011752 0.028336 18.42210 5.84973 7.58720 0.075886 -0.011752 -0.028336 8.49363 2.22775 7.71873 0.075886 0.011752 -0.028336 10.41934 2.22775 1.58859 -0.075886 0.011752 0.028336 19.64615 2.15346 6.13099 -0.071189 0.027275 0.023292 19.12375 2.15346 2.91327 0.071189 0.027275 -0.023292 9.19528 5.92403 3.04480 0.071189 -0.027275 -0.023292 9.71769 5.92403 6.26252 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3.07731 1.98776 5.86635 0.028349 0.048664 0.019662 15.83565 1.98776 3.44097 -0.028349 0.048664 -0.019662 25.76412 6.08972 3.30944 -0.028349 -0.048664 -0.019662 13.00578 6.08972 5.73482 0.028349 -0.048664 0.019662 21.26266 5.81619 1.08474 0.021045 0.014942 -0.025774 17.50724 5.81619 7.95952 -0.021045 0.014942 0.025774 7.57877 2.26130 8.09105 -0.021045 -0.014942 0.025774 11.33419 2.26130 1.21627 0.021045 -0.014942 -0.025774 20.46513 6.31325 2.32249 0.033283 -0.044537 -0.065586 18.30478 6.31325 6.72177 -0.033283 -0.044537 0.065586 8.37631 1.76424 6.85330 -0.033283 0.044537 0.065586 10.53666 1.76424 2.45402 0.033283 0.044537 -0.065586 20.45302 1.86349 5.66461 0.060568 0.004144 -0.082404 18.31688 1.86349 3.37965 -0.060568 0.004144 0.082404 8.38841 6.21400 3.51118 -0.060568 -0.004144 0.082404 10.52455 6.21400 5.79614 0.060568 -0.004144 -0.082404 19.55257 1.54435 6.89143 0.090772 0.061088 0.079254 19.21733 1.54435 2.15283 -0.090772 0.061088 -0.079254 9.28886 6.53314 2.28436 -0.090772 -0.061088 -0.079254 9.62410 6.53314 7.02296 0.090772 -0.061088 0.079254 3.70588 2.02472 3.11098 0.001156 0.054440 -0.015363 15.20709 2.02472 6.19634 -0.001156 0.054440 0.015363 25.13556 6.05277 6.06481 -0.001156 -0.054440 0.015363 13.63435 6.05277 2.97945 0.001156 -0.054440 -0.015363 22.60291 3.19718 2.47058 -0.009675 0.007232 -0.013629 16.16699 3.19718 6.57368 0.009675 0.007232 0.013629 6.23853 4.88031 6.70521 0.009675 -0.007232 0.013629 12.67444 4.88031 2.60211 -0.009675 -0.007232 -0.013629 13.15234 -0.00000 7.60842 0.088005 -0.000000 -0.027774 5.76063 -0.00000 1.69891 -0.088005 -0.000000 0.027774 12.17092 -0.00000 8.87861 0.016619 -0.000000 0.045894 6.74205 -0.00000 0.42872 -0.016619 -0.000000 -0.045894 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3780102406 eV energy without entropy= -689.3780102406 energy(sigma->0) = -689.37801024 d Force = 0.1192242E-01[-0.153E-02, 0.254E-01] d Energy = 0.1207977E-01-0.157E-03 d Force =-0.3654397E+01[-0.368E+01,-0.363E+01] d Ewald =-0.2610597E+01-0.104E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.2186426E-02 (-0.2204402E-01) number of electron 560.0000014 magnetization augmentation part 35.1032628 magnetization free energy = -0.677156482746E+03 energy without entropy= -0.677156482746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.2785642E-03 (-0.5089246E-03) number of electron 560.0000014 magnetization augmentation part 35.1032628 magnetization free energy = -0.677156761310E+03 energy without entropy= -0.677156761310E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5640 2 -35.5640 3 -35.2446 4 -35.2446 5 -35.1031 6 -35.1031 7 -35.1031 8 -35.1031 9 -39.1372 10 -39.4831 11 -39.1119 12 -39.1119 13 -39.0452 14 -39.0452 15 -39.0452 16 -39.0452 17 -95.1088 18 -95.1088 19 -95.1088 20 -95.1088 21 -94.8528 22 -94.8528 23 -94.8528 24 -94.8528 25 -93.9018 26 -93.9018 27 -93.5596 28 -93.5596 29 -93.2945 30 -93.2945 31 -93.2945 32 -93.2945 33 -74.4039 34 -74.4039 35 -74.4039 36 -74.4039 37 -74.5682 38 -74.5682 39 -74.5682 40 -74.5682 41 -74.6077 42 -74.6077 43 -74.6077 44 -74.6077 45 -74.7904 46 -74.7904 47 -74.7904 48 -74.7904 49 -74.5915 50 -74.5915 51 -74.5915 52 -74.5915 53 -74.4966 54 -74.4966 55 -74.4966 56 -74.4966 57 -74.7009 58 -74.7010 59 -74.7009 60 -74.7010 61 -74.1710 62 -74.1710 63 -74.1710 64 -74.1710 65 -75.6200 66 -75.6200 67 -74.8522 68 -74.8522 69 -75.2113 70 -75.2113 71 -75.2113 72 -75.2113 73 -74.7869 74 -74.7869 75 -74.7869 76 -74.7869 77 -75.3051 78 -75.3051 79 -75.3051 80 -75.3051 81 -75.1524 82 -75.1524 83 -75.1524 84 -75.1524 85 -75.0932 86 -75.0932 87 -39.0293 88 -39.0293 89 -39.4672 90 -39.4672 91 -37.8957 92 -37.8957 93 -38.9575 94 -38.9575 95 -38.3215 96 -38.3215 97 -38.3215 98 -38.3215 99 -38.7763 100 -38.7763 101 -38.7763 102 -38.7763 103 -38.2096 104 -38.2095 105 -38.2096 106 -38.2095 107 -38.4537 108 -38.4537 109 -38.4537 110 -38.4537 111 -38.9742 112 -38.9742 113 -38.9742 114 -38.9742 115 -38.9943 116 -38.9943 117 -38.9943 118 -38.9943 119 -38.6603 120 -38.6603 121 -38.6603 122 -38.6603 123 -38.4604 124 -38.4603 125 -38.4604 126 -38.4603 127 -38.5787 128 -38.5787 129 -38.7829 130 -38.7829 E-fermi : -0.2694 XC(G=0): -8.5160 alpha+bet : -7.6852 Fermi energy: -0.2693992325 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2803 2.00000 2 -28.2802 2.00000 3 -27.9743 2.00000 4 -27.9743 2.00000 5 -27.8301 2.00000 6 -27.8301 2.00000 7 -27.8236 2.00000 8 -27.8235 2.00000 9 -23.5352 2.00000 10 -23.5267 2.00000 11 -23.4715 2.00000 12 -23.4688 2.00000 13 -23.2545 2.00000 14 -23.2463 2.00000 15 -23.1893 2.00000 16 -23.1832 2.00000 17 -20.3887 2.00000 18 -20.3714 2.00000 19 -20.0445 2.00000 20 -20.0180 2.00000 21 -19.9757 2.00000 22 -19.9553 2.00000 23 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3.00363 6.10831 0.012973 -0.025072 0.007661 25.24758 5.07270 5.97674 0.012973 0.025072 0.007661 13.52431 5.07270 3.06794 -0.012973 0.025072 -0.007661 12.20611 -0.00000 7.90078 -0.037115 0.000000 0.017728 6.70781 -0.00000 1.40704 0.037115 0.000000 -0.017728 1.78855 -0.00000 1.93501 0.057426 0.000000 0.050045 17.12537 -0.00000 7.37281 -0.057426 0.000000 -0.050045 0.68085 -0.00000 2.99567 -0.073305 0.000000 0.021022 18.23307 -0.00000 6.31215 0.073305 0.000000 -0.021022 10.88223 -0.00000 7.03548 -0.181741 0.000000 -0.069873 8.03169 -0.00000 2.27234 0.181741 0.000000 0.069873 9.36264 -0.00000 7.39787 0.029607 0.000000 -0.021134 9.55127 -0.00000 1.90995 -0.029607 0.000000 0.021134 4.24467 2.45663 6.84276 -0.008198 -0.013496 0.018484 14.66924 2.45663 2.46506 0.008198 -0.013496 -0.018484 24.59823 5.61971 2.33349 0.008198 0.013496 -0.018484 14.17366 5.61971 6.71119 -0.008198 0.013496 0.018484 3.07796 1.98714 5.86644 0.016799 0.030766 0.014052 15.83595 1.98714 3.44139 -0.016799 0.030766 -0.014052 25.76494 6.08919 3.30981 -0.016799 -0.030766 -0.014052 13.00694 6.08919 5.73486 0.016799 -0.030766 0.014052 21.26344 5.81522 1.08386 0.020564 0.014630 -0.027404 17.50845 5.81522 7.96082 -0.020564 0.014630 0.027404 7.57946 2.26111 8.09239 -0.020564 -0.014630 0.027404 11.33445 2.26111 1.21543 0.020564 -0.014630 -0.027404 20.46901 6.31160 2.32264 0.032428 -0.022539 -0.031697 18.30288 6.31160 6.72203 -0.032428 -0.022539 0.031697 8.37389 1.76473 6.85360 -0.032428 0.022539 0.031697 10.54002 1.76473 2.45422 0.032428 0.022539 -0.031697 20.45394 1.86405 5.66328 0.042200 0.009606 -0.071285 18.31794 1.86405 3.38139 -0.042200 0.009606 0.071285 8.38896 6.21228 3.51296 -0.042200 -0.009606 0.071285 10.52496 6.21228 5.79486 0.042200 -0.009606 -0.071285 19.55624 1.54488 6.89251 0.092214 0.048463 0.092221 19.21564 1.54488 2.15217 -0.092214 0.048463 -0.092221 9.28665 6.53145 2.28374 -0.092214 -0.048463 -0.092221 9.62726 6.53145 7.02408 0.092214 -0.048463 0.092221 3.70601 2.02474 3.11064 0.003209 0.030501 -0.018174 15.20790 2.02474 6.19718 -0.003209 0.030501 0.018174 25.13689 6.05159 6.06561 -0.003209 -0.030501 0.018174 13.63500 6.05159 2.97907 0.003209 -0.030501 -0.018174 22.60402 3.19696 2.47068 -0.004707 0.005590 -0.012847 16.16786 3.19696 6.57400 0.004707 0.005590 0.012847 6.23888 4.87938 6.70557 0.004707 -0.005590 0.012847 12.67504 4.87938 2.60225 -0.004707 -0.005590 -0.012847 13.15414 -0.00000 7.60915 0.048938 0.000000 -0.017977 5.75978 -0.00000 1.69867 -0.048938 0.000000 0.017977 12.17211 -0.00000 8.87974 0.015461 0.000000 0.038912 6.74181 -0.00000 0.42808 -0.015461 0.000000 -0.038912 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3826550059 eV energy without entropy= -689.3826550059 energy(sigma->0) = -689.38265501 d Force = 0.4668820E-02[ 0.405E-02, 0.529E-02] d Energy = 0.4644765E-02 0.241E-04 d Force =-0.1458535E+01[-0.146E+01,-0.146E+01] d Ewald =-0.1023994E+01-0.435E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004645 1 .order -0.004807 -0.005452 -0.004161 (g-gl).g = 0.488E-01 g.g = 0.368E-01 gl.gl = 0.129E+00 g(Force) = 0.364E-01 g(Stress)= 0.381E-03 ortho =-0.406E-02 gamma = 0.37869 trial = 0.15467 opt step = 0.61867 (harmonic = 0.65308) maximal distance =0.01130859 next E = -689.389521 (d E = -0.01151) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8739933E-03 (-0.2036444E+00) number of electron 560.0000021 magnetization augmentation part 35.1030362 magnetization free energy = -0.677155608753E+03 energy without entropy= -0.677155608753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.3127129E-02 (-0.5040141E-02) number of electron 560.0000021 magnetization augmentation part 35.1057082 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1714 1.1714 free energy = -0.677158735882E+03 energy without entropy= -0.677158735882E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) : 0.8233307E-03 (-0.1864346E-03) number of electron 560.0000021 magnetization augmentation part 35.1057082 magnetization free energy = -0.677157912551E+03 energy without entropy= -0.677157912551E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5627 2 -35.5627 3 -35.2380 4 -35.2380 5 -35.1003 6 -35.1003 7 -35.1003 8 -35.1003 9 -39.1226 10 -39.4723 11 -39.1057 12 -39.1057 13 -39.0582 14 -39.0582 15 -39.0582 16 -39.0582 17 -95.1125 18 -95.1125 19 -95.1125 20 -95.1125 21 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2.00000 227 -1.9403 2.00000 228 -1.9176 2.00000 229 -1.8584 2.00000 230 -1.7456 2.00000 231 -1.7383 2.00000 232 -1.7273 2.00000 233 -1.6931 2.00000 234 -1.6515 2.00000 235 -1.6453 2.00000 236 -1.5952 2.00000 237 -1.4531 2.00000 238 -1.4512 2.00000 239 -1.4432 2.00000 240 -1.4138 2.00000 241 -1.3989 2.00000 242 -1.3822 2.00000 243 -1.3567 2.00000 244 -1.3436 2.00000 245 -1.3069 2.00000 246 -1.2762 2.00000 247 -1.2743 2.00000 248 -1.2441 2.00000 249 -1.2418 2.00000 250 -1.2187 2.00000 251 -1.2019 2.00000 252 -1.1471 2.00000 253 -1.1350 2.00000 254 -1.1082 2.00000 255 -1.0963 2.00000 256 -1.0843 2.00000 257 -1.0779 2.00000 258 -1.0741 2.00000 259 -1.0540 2.00000 260 -1.0493 2.00000 261 -1.0406 2.00000 262 -1.0105 2.00000 263 -1.0041 2.00000 264 -0.9752 2.00000 265 -0.9650 2.00000 266 -0.9578 2.00000 267 -0.9433 2.00000 268 -0.9406 2.00000 269 -0.9003 2.00000 270 -0.8940 2.00000 271 -0.8663 2.00000 272 -0.8438 2.00000 273 -0.8321 2.00000 274 -0.8188 2.00000 275 -0.7285 2.00000 276 -0.6999 2.00000 277 -0.6831 2.00000 278 -0.6747 2.00000 279 -0.5634 2.00000 280 -0.5431 2.00000 281 4.4022 0.00000 282 5.5306 0.00000 283 5.6776 0.00000 284 6.0997 0.00000 285 6.2123 0.00000 286 6.2965 0.00000 287 6.3347 0.00000 288 6.4598 0.00000 289 6.5421 0.00000 290 6.5795 0.00000 291 6.8053 0.00000 292 6.8836 0.00000 293 6.9193 0.00000 294 6.9797 0.00000 295 7.0786 0.00000 296 7.0837 0.00000 297 7.1359 0.00000 298 7.1931 0.00000 299 7.2777 0.00000 300 7.3908 0.00000 301 7.4706 0.00000 302 7.4867 0.00000 303 7.5119 0.00000 304 7.5601 0.00000 305 7.5892 0.00000 306 7.5929 0.00000 307 7.6360 0.00000 308 7.6517 0.00000 309 7.6901 0.00000 310 7.7636 0.00000 311 7.7904 0.00000 312 7.8000 0.00000 313 7.8445 0.00000 314 7.8726 0.00000 315 7.9338 0.00000 316 7.9828 0.00000 317 7.9863 0.00000 318 7.9995 0.00000 319 8.0331 0.00000 320 8.0360 0.00000 321 8.0417 0.00000 322 8.0534 0.00000 323 8.0851 0.00000 324 8.1456 0.00000 325 8.2189 0.00000 326 8.2609 0.00000 327 8.2758 0.00000 328 8.3228 0.00000 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energy(sigma->0) = -689.38759923 d Force = 0.5458712E-02[-0.123E-02, 0.121E-01] d Energy = 0.4944225E-02 0.514E-03 d Force =-0.4353014E+01[-0.433E+01,-0.437E+01] d Ewald =-0.3047982E+01-0.131E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.2673103E-02 (-0.1865489E-01) number of electron 560.0000022 magnetization augmentation part 35.1055148 magnetization free energy = -0.677161408985E+03 energy without entropy= -0.677161408985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) :-0.2461944E-03 (-0.4333747E-03) number of electron 560.0000022 magnetization augmentation part 35.1055148 magnetization free energy = -0.677161655179E+03 energy without entropy= -0.677161655179E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5621 2 -35.5621 3 -35.2347 4 -35.2347 5 -35.0997 6 -35.0997 7 -35.0997 8 -35.0997 9 -39.1200 10 -39.4658 11 -39.1015 12 -39.1015 13 -39.0658 14 -39.0658 15 -39.0658 16 -39.0658 17 -95.1159 18 -95.1159 19 -95.1159 20 -95.1159 21 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15.21067 2.02460 6.20116 -0.010975 -0.049884 0.025743 25.14137 6.04724 6.06954 -0.010975 0.049884 0.025743 13.63722 6.04724 2.97780 0.010975 0.049884 -0.025743 22.60779 3.19610 2.47145 0.009211 -0.000891 -0.011339 16.17080 3.19610 6.57589 -0.009211 -0.000891 0.011339 6.24010 4.87575 6.70751 -0.009211 0.000891 0.011339 12.67709 4.87575 2.60308 0.009211 0.000891 -0.011339 13.16056 -0.00000 7.61272 -0.087197 -0.000000 0.015785 5.75663 -0.00000 1.69787 0.087197 -0.000000 -0.015785 12.17659 -0.00000 8.88493 0.012545 -0.000000 -0.005769 6.74059 -0.00000 0.42565 -0.012545 -0.000000 0.005769 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.3919903853 eV energy without entropy= -689.3919903853 energy(sigma->0) = -689.39199039 d Force = 0.4487320E-02[ 0.418E-02, 0.479E-02] d Energy = 0.4391155E-02 0.962E-04 d Force =-0.3710655E+00[-0.369E+00,-0.373E+00] d Ewald =-0.3134438E+00-0.576E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004391 1 .order -0.004642 -0.004966 -0.004318 (g-gl).g = 0.543E-01 g.g = 0.544E-01 gl.gl = 0.368E-01 g(Force) = 0.529E-01 g(Stress)= 0.147E-02 ortho =-0.243E-02 gamma = 1.47497 trial = 0.09773 opt step = 0.39094 (harmonic = 0.74945) maximal distance =0.01180929 next E = -689.406639 (d E = -0.01904) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.5710430E-02 (-0.1711273E+00) number of electron 560.0000026 magnetization augmentation part 35.1010348 magnetization free energy = -0.677167119414E+03 energy without entropy= -0.677167119414E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.2883546E-02 (-0.3902867E-02) number of electron 560.0000026 magnetization augmentation part 35.1010049 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0617 1.0617 free energy = -0.677170002960E+03 energy without entropy= -0.677170002960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3392 total energy-change (2. order) : 0.4844017E-03 (-0.1142780E-03) number of electron 560.0000026 magnetization augmentation part 35.1010049 magnetization free energy = -0.677169518559E+03 energy without entropy= -0.677169518559E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5642 2 -35.5642 3 -35.2331 4 -35.2331 5 -35.1014 6 -35.1014 7 -35.1014 8 -35.1014 9 -39.1225 10 -39.4528 11 -39.0964 12 -39.0964 13 -39.0676 14 -39.0676 15 -39.0676 16 -39.0676 17 -95.1186 18 -95.1186 19 -95.1186 20 -95.1186 21 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-------------------------------------------------------------------------------------- Alpha Z 1126.45062 1126.45062 1126.45062 Ewald -5186.24311 -8019.65351 -7333.03701 0.00000 -0.00000 394.82970 Hartree 5984.21698 4086.37129 4344.99681 0.00004 -0.00003 328.65062 E(xc) -2508.12758 -2513.14656 -2510.11388 0.00017 0.00002 0.86519 Local -9045.43921 -4514.75845 -5299.66959 0.00212 0.00001 -729.65814 n-local -683.55099 -692.11429 -685.38129 0.00260 -0.00329 -2.71519 augment 156.56919 168.97449 157.94132 -0.00046 0.00009 1.32236 Kinetic 10169.07114 10372.32113 10214.09724 0.06614 0.00016 6.45466 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.69030 -14.63314 -13.96909 -0.00000 0.00000 0.43069 ------------------------------------------------------------------------------------- Total -0.74326 -0.18842 1.31514 0.00000 0.00000 0.17989 in kB -0.77686 -0.19694 1.37458 0.00000 0.00000 0.18802 external pressure = 0.13 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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-0.009899 -0.056748 0.025001 25.14286 6.04472 6.07416 -0.009899 0.056748 0.025001 13.63805 6.04472 2.97742 0.009899 0.056748 -0.025001 22.60909 3.19552 2.47286 -0.005094 0.001417 -0.019025 16.17183 3.19552 6.57872 0.005094 0.001417 0.019025 6.24059 4.87325 6.71013 0.005094 -0.001417 0.019025 12.67785 4.87325 2.60427 -0.005094 -0.001417 -0.019025 13.16360 -0.00000 7.61682 -0.122401 0.000000 0.030756 5.75484 -0.00000 1.69758 0.122401 0.000000 -0.030756 12.17929 -0.00000 8.89031 0.017648 0.000000 -0.043974 6.73915 -0.00000 0.42410 -0.017648 0.000000 0.043974 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4017789161 eV energy without entropy= -689.4017789161 energy(sigma->0) = -689.40177892 d Force = 0.9758180E-02[ 0.696E-02, 0.126E-01] d Energy = 0.9788531E-02-0.304E-04 d Force =-0.1089478E+01[-0.107E+01,-0.111E+01] d Ewald =-0.9107653E+00-0.179E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1283903E-01 (-0.6817119E+00) number of electron 560.0000030 magnetization augmentation part 35.0916719 magnetization free energy = -0.677157163927E+03 energy without entropy= -0.677157163927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1190874E-01 (-0.1585851E-01) number of electron 560.0000030 magnetization augmentation part 35.0922250 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0358 1.0358 free energy = -0.677169072667E+03 energy without entropy= -0.677169072667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.1565426E-02 (-0.5101486E-03) number of electron 560.0000030 magnetization augmentation part 35.0908167 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4110 0.9992 1.8227 free energy = -0.677167507242E+03 energy without entropy= -0.677167507242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.3790105E-03 (-0.2842396E-03) number of electron 560.0000030 magnetization augmentation part 35.0908167 magnetization free energy = -0.677167128231E+03 energy without entropy= -0.677167128231E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5711 2 -35.5711 3 -35.2317 4 -35.2317 5 -35.1091 6 -35.1091 7 -35.1091 8 -35.1091 9 -39.1292 10 -39.4165 11 -39.0830 12 -39.0830 13 -39.0699 14 -39.0699 15 -39.0699 16 -39.0699 17 -95.1261 18 -95.1261 19 -95.1261 20 -95.1261 21 -94.8562 22 -94.8562 23 -94.8562 24 -94.8562 25 -93.8905 26 -93.8905 27 -93.5303 28 -93.5303 29 -93.2994 30 -93.2994 31 -93.2994 32 -93.2994 33 -74.4449 34 -74.4449 35 -74.4449 36 -74.4449 37 -74.5887 38 -74.5887 39 -74.5887 40 -74.5887 41 -74.6518 42 -74.6518 43 -74.6518 44 -74.6518 45 -74.8251 46 -74.8251 47 -74.8251 48 -74.8251 49 -74.5642 50 -74.5642 51 -74.5642 52 -74.5642 53 -74.4905 54 -74.4905 55 -74.4905 56 -74.4905 57 -74.6616 58 -74.6616 59 -74.6616 60 -74.6616 61 -74.1927 62 -74.1927 63 -74.1927 64 -74.1927 65 -75.5207 66 -75.5207 67 -74.8839 68 -74.8839 69 -75.1993 70 -75.1993 71 -75.1993 72 -75.1993 73 -74.8547 74 -74.8547 75 -74.8547 76 -74.8547 77 -75.2727 78 -75.2727 79 -75.2727 80 -75.2727 81 -75.1407 82 -75.1407 83 -75.1407 84 -75.1407 85 -75.0394 86 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-0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4031478827 eV energy without entropy= -689.4031478827 energy(sigma->0) = -689.40314788 d Force = 0.4454309E-03[-0.130E-01, 0.139E-01] d Energy = 0.1368967E-02-0.924E-03 d Force =-0.2074026E+01[-0.200E+01,-0.215E+01] d Ewald =-0.1691050E+01-0.383E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4256 total energy-change (2. order) :-0.1514871E-02 (-0.1463786E+00) number of electron 560.0000028 magnetization augmentation part 35.0951230 magnetization free energy = -0.677169022113E+03 energy without entropy= -0.677169022113E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2607492E-02 (-0.3335743E-02) number of electron 560.0000028 magnetization augmentation part 35.0953344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9957 0.9957 free energy = -0.677171629605E+03 energy without entropy= -0.677171629605E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3072 total energy-change (2. order) : 0.3506057E-03 (-0.8750716E-04) number of electron 560.0000028 magnetization augmentation part 35.0953344 magnetization free energy = -0.677171279000E+03 energy without entropy= -0.677171279000E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5692 2 -35.5692 3 -35.2312 4 -35.2312 5 -35.1093 6 -35.1093 7 -35.1093 8 -35.1093 9 -39.1291 10 -39.4184 11 -39.0835 12 -39.0835 13 -39.0721 14 -39.0721 15 -39.0721 16 -39.0721 17 -95.1254 18 -95.1254 19 -95.1254 20 -95.1254 21 -94.8547 22 -94.8547 23 -94.8547 24 -94.8547 25 -93.8857 26 -93.8857 27 -93.5306 28 -93.5306 29 -93.2993 30 -93.2993 31 -93.2993 32 -93.2993 33 -74.4508 34 -74.4508 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117 -38.9186 118 -38.9186 119 -38.6664 120 -38.6664 121 -38.6664 122 -38.6664 123 -38.4660 124 -38.4659 125 -38.4660 126 -38.4659 127 -38.4764 128 -38.4764 129 -38.7130 130 -38.7130 E-fermi : -0.2930 XC(G=0): -8.5162 alpha+bet : -7.6854 Fermi energy: -0.2929665211 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2850 2.00000 2 -28.2850 2.00000 3 -27.9612 2.00000 4 -27.9611 2.00000 5 -27.8360 2.00000 6 -27.8360 2.00000 7 -27.8296 2.00000 8 -27.8295 2.00000 9 -23.5385 2.00000 10 -23.5297 2.00000 11 -23.4736 2.00000 12 -23.4708 2.00000 13 -23.2691 2.00000 14 -23.2613 2.00000 15 -23.2044 2.00000 16 -23.1986 2.00000 17 -20.2954 2.00000 18 -20.2766 2.00000 19 -19.9832 2.00000 20 -19.9610 2.00000 21 -19.9581 2.00000 22 -19.9448 2.00000 23 -19.9240 2.00000 24 -19.9174 2.00000 25 -19.9099 2.00000 26 -19.8868 2.00000 27 -19.8299 2.00000 28 -19.8263 2.00000 29 -19.8119 2.00000 30 -19.8090 2.00000 31 -19.7301 2.00000 32 -19.7272 2.00000 33 -19.6771 2.00000 34 -19.6764 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0.144E+02 0.116E-11 -.886E+02 -.472E+00 0.000E+00 0.809E+01 -.310E-02 0.857E-07 0.355E-03 ----------------------------------------------------------------------------------------------- -.115E-09 -.986E-10 0.171E-09 0.830E-12 -.217E-12 0.313E-12 -.276E-13 -.622E-14 0.124E-13 0.166E-10 -.359E-10 -.269E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.39106 -0.00000 3.84680 0.001780 -0.000000 0.028182 5.52874 -0.00000 5.47170 -0.001780 -0.000000 -0.028182 2.90090 -0.00000 8.79375 -0.029218 -0.000000 0.020587 16.01890 -0.00000 0.52476 0.029218 -0.000000 -0.020587 22.93002 4.95328 7.77118 0.027883 -0.003706 -0.016802 15.85339 4.95328 1.28496 -0.027883 -0.003706 0.016802 5.92158 3.11217 1.41614 -0.027883 0.003706 0.016802 12.99822 3.11217 7.90237 0.027883 0.003706 -0.016802 9.45990 -0.00000 4.65925 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.49400 4.03273 4.72484 -0.000000 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6.27069 8.06616 -0.001348 -0.003939 -0.001852 5.48822 1.79477 8.19734 -0.001348 0.003939 -0.001852 13.43157 1.79477 1.12116 0.001348 0.003939 0.001852 20.37801 3.82271 8.53055 -0.005731 0.015395 -0.008053 18.40541 3.82271 0.52559 0.005731 0.015395 0.008053 8.47360 4.24275 0.65677 0.005731 -0.015395 0.008053 10.44620 4.24275 8.66174 -0.005731 -0.015395 -0.008053 20.89845 4.20785 3.77159 -0.026785 0.071635 -0.002495 17.88496 4.20785 5.28455 0.026785 0.071635 0.002495 7.95315 3.85761 5.41573 0.026785 -0.071635 0.002495 10.96665 3.85761 3.90278 -0.026785 -0.071635 -0.002495 20.71898 5.10658 6.01678 -0.080927 -0.038190 0.058409 18.06443 5.10658 3.03936 0.080927 -0.038190 -0.058409 8.13263 2.95888 3.17054 0.080927 0.038190 -0.058409 10.78717 2.95888 6.14797 -0.080927 0.038190 0.058409 20.83846 6.62875 4.09958 0.028970 -0.066043 0.011604 17.94495 6.62875 4.95656 -0.028970 -0.066043 -0.011604 8.01315 1.43671 5.08775 -0.028970 0.066043 -0.011604 10.90665 1.43671 4.23076 0.028970 0.066043 0.011604 20.32107 1.41295 8.89694 -0.015039 0.072202 -0.037619 18.46234 1.41295 0.15920 0.015039 0.072202 0.037619 8.53053 6.65250 0.29038 0.015039 -0.072202 0.037619 10.38927 6.65250 9.02813 -0.015039 -0.072202 -0.037619 21.24437 2.95591 1.22227 -0.061747 0.100682 -0.011730 17.53904 2.95591 7.83387 0.061747 0.100682 0.011730 7.60724 5.10955 7.96506 0.061747 -0.100682 0.011730 11.31256 5.10955 1.35345 -0.061747 -0.100682 -0.011730 22.78316 5.38819 4.77556 -0.152344 0.012402 -0.025992 16.00025 5.38819 4.28057 0.152344 0.012402 0.025992 6.06844 2.67727 4.41176 0.152344 -0.012402 0.025992 12.85135 2.67727 4.90675 -0.152344 -0.012402 -0.025992 3.38285 2.67175 0.13489 0.155811 0.042670 -0.070374 15.53695 2.67175 9.18361 -0.155811 0.042670 0.070374 25.46875 5.39370 9.05243 -0.155811 -0.042670 0.070374 13.31466 5.39370 0.00371 0.155811 -0.042670 -0.070374 0.80875 -0.00000 2.01937 0.028555 -0.000000 0.068902 18.11105 -0.00000 7.29913 -0.028555 -0.000000 -0.068902 9.97133 -0.00000 6.62774 -0.152513 -0.000000 0.043164 8.94847 -0.00000 2.69076 0.152513 -0.000000 -0.043164 3.61646 2.76798 6.12647 0.079010 0.107955 0.007661 15.30334 2.76798 3.19204 -0.079010 0.107955 -0.007661 25.23514 5.29747 3.06085 -0.079010 -0.107955 -0.007661 13.54827 5.29747 5.99529 0.079010 -0.107955 0.007661 20.35749 5.84231 1.46545 0.075320 0.011597 -0.061042 18.42592 5.84231 7.59069 -0.075320 0.011597 0.061042 8.49412 2.22314 7.72188 -0.075320 -0.011597 0.061042 10.42568 2.22314 1.59663 0.075320 -0.011597 -0.061042 19.65174 2.14929 6.13639 0.080850 -0.061902 0.043543 19.13168 2.14929 2.91975 -0.080850 -0.061902 -0.043543 9.19987 5.91617 3.05093 -0.080850 0.061902 -0.043543 9.71993 5.91617 6.26757 0.080850 0.061902 0.043543 3.59591 2.99961 3.20015 0.006652 0.083861 0.015276 15.32389 2.99961 6.11835 -0.006652 0.083861 -0.015276 25.25570 5.06584 5.98717 -0.006652 -0.083861 -0.015276 13.52771 5.06584 3.06897 0.006652 -0.083861 0.015276 12.21312 -0.00000 7.91423 0.168721 -0.000000 0.085525 6.70668 -0.00000 1.40428 -0.168721 -0.000000 -0.085525 1.79289 -0.00000 1.93527 0.002834 -0.000000 0.051625 17.12691 -0.00000 7.38323 -0.002834 -0.000000 -0.051625 0.67331 -0.00000 2.98752 -0.069655 -0.000000 -0.104341 18.24649 -0.00000 6.33098 0.069655 -0.000000 0.104341 10.88172 -0.00000 7.04114 0.118642 -0.000000 -0.029549 8.03808 -0.00000 2.27737 -0.118642 -0.000000 0.029549 9.37500 -0.00000 7.39593 -0.017957 -0.000000 -0.063070 9.54479 -0.00000 1.92258 0.017957 -0.000000 0.063070 4.24349 2.45181 6.84685 0.000817 -0.007358 0.012289 14.67631 2.45181 2.47166 -0.000817 -0.007358 -0.012289 24.60811 5.61364 2.34047 -0.000817 0.007358 -0.012289 14.17530 5.61364 6.71567 0.000817 0.007358 0.012289 3.08334 1.98023 5.87008 -0.081034 -0.100233 -0.043709 15.83646 1.98023 3.44842 0.081034 -0.100233 0.043709 25.76826 6.08522 3.31724 0.081034 0.100233 0.043709 13.01515 6.08522 5.73890 -0.081034 0.100233 -0.043709 21.26716 5.80657 1.07642 -0.040495 -0.001072 -0.031810 17.51625 5.80657 7.97972 0.040495 -0.001072 0.031810 7.58445 2.25888 8.11090 0.040495 0.001072 0.031810 11.33535 2.25888 1.20761 -0.040495 0.001072 -0.031810 20.50368 6.29742 2.32953 -0.015822 0.017600 0.019676 18.27973 6.29742 6.72661 0.015822 0.017600 -0.019676 8.34793 1.76803 6.85779 0.015822 -0.017600 -0.019676 10.57187 1.76803 2.46071 -0.015822 -0.017600 0.019676 20.45830 1.87053 5.65358 -0.112947 0.053678 0.026277 18.32511 1.87053 3.40256 0.112947 0.053678 -0.026277 8.39331 6.19493 3.53374 0.112947 -0.053678 -0.026277 10.52649 6.19493 5.78476 -0.112947 -0.053678 0.026277 19.59157 1.55057 6.91235 0.120636 0.118481 -0.021600 19.19184 1.55057 2.14379 -0.120636 0.118481 0.021600 9.26003 6.51489 2.27498 -0.120636 -0.118481 0.021600 9.65977 6.51489 7.04353 0.120636 -0.118481 -0.021600 3.70714 2.02344 3.10819 0.007809 -0.068456 -0.024867 15.21266 2.02344 6.21031 -0.007809 -0.068456 0.024867 25.14446 6.04201 6.07913 -0.007809 0.068456 0.024867 13.63895 6.04201 2.97701 0.007809 0.068456 -0.024867 22.61049 3.19489 2.47438 -0.020449 0.003718 -0.025979 16.17293 3.19489 6.58176 0.020449 0.003718 0.025979 6.24112 4.87056 6.71294 0.020449 -0.003718 0.025979 12.67868 4.87056 2.60556 -0.020449 -0.003718 -0.025979 13.16688 -0.00000 7.62124 -0.161669 -0.000000 0.047382 5.75292 -0.00000 1.69727 0.161669 -0.000000 -0.047382 12.18220 -0.00000 8.89609 0.024526 -0.000000 -0.091334 6.73760 -0.00000 0.42242 -0.024526 -0.000000 0.091334 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4055761165 eV energy without entropy= -689.4055761165 energy(sigma->0) = -689.40557612 d Force = 0.2983393E-02[-0.563E-04, 0.602E-02] d Energy = 0.2428234E-02 0.555E-03 d Force = 0.9359834E+00[ 0.951E+00, 0.921E+00] d Ewald = 0.7577614E+00 0.178E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.6167901E-02 (-0.6478239E-01) number of electron 560.0000031 magnetization augmentation part 35.0954612 magnetization free energy = -0.677177797506E+03 energy without entropy= -0.677177797506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1471652E-02 (-0.1720235E-02) number of electron 560.0000031 magnetization augmentation part 35.0953728 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0721 1.0721 free energy = -0.677179269158E+03 energy without entropy= -0.677179269158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.1729949E-03 (-0.3879881E-04) number of electron 560.0000031 magnetization augmentation part 35.0953728 magnetization free energy = -0.677179096163E+03 energy without entropy= -0.677179096163E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5718 2 -35.5718 3 -35.2322 4 -35.2322 5 -35.1076 6 -35.1076 7 -35.1076 8 -35.1076 9 -39.1290 10 -39.4269 11 -39.0873 12 -39.0873 13 -39.0687 14 -39.0687 15 -39.0687 16 -39.0687 17 -95.1236 18 -95.1236 19 -95.1236 20 -95.1236 21 -94.8569 22 -94.8569 23 -94.8569 24 -94.8569 25 -93.8900 26 -93.8900 27 -93.5326 28 -93.5326 29 -93.2962 30 -93.2962 31 -93.2962 32 -93.2962 33 -74.4437 34 -74.4437 35 -74.4437 36 -74.4437 37 -74.5882 38 -74.5882 39 -74.5882 40 -74.5882 41 -74.6348 42 -74.6348 43 -74.6348 44 -74.6348 45 -74.8146 46 -74.8146 47 -74.8146 48 -74.8146 49 -74.5794 50 -74.5794 51 -74.5794 52 -74.5794 53 -74.4939 54 -74.4939 55 -74.4939 56 -74.4939 57 -74.6840 58 -74.6840 59 -74.6840 60 -74.6840 61 -74.1773 62 -74.1773 63 -74.1773 64 -74.1773 65 -75.5282 66 -75.5282 67 -74.8860 68 -74.8860 69 -75.2009 70 -75.2009 71 -75.2009 72 -75.2009 73 -74.8479 74 -74.8480 75 -74.8479 76 -74.8480 77 -75.2779 78 -75.2779 79 -75.2779 80 -75.2779 81 -75.1410 82 -75.1410 83 -75.1410 84 -75.1410 85 -75.0463 86 -75.0463 87 -38.9368 88 -38.9368 89 -39.3695 90 -39.3695 91 -38.0120 92 -38.0120 93 -38.9978 94 -38.9978 95 -38.3160 96 -38.3159 97 -38.3160 98 -38.3159 99 -38.7808 100 -38.7806 101 -38.7808 102 -38.7806 103 -38.2533 104 -38.2532 105 -38.2533 106 -38.2532 107 -38.4900 108 -38.4900 109 -38.4900 110 -38.4900 111 -38.9162 112 -38.9162 113 -38.9162 114 -38.9162 115 -38.9171 116 -38.9171 117 -38.9171 118 -38.9171 119 -38.6580 120 -38.6580 121 -38.6580 122 -38.6580 123 -38.4680 124 -38.4679 125 -38.4680 126 -38.4679 127 -38.4987 128 -38.4987 129 -38.7233 130 -38.7233 E-fermi : -0.2935 XC(G=0): -8.5161 alpha+bet : -7.6853 Fermi energy: -0.2935089614 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2875 2.00000 2 -28.2875 2.00000 3 -27.9622 2.00000 4 -27.9621 2.00000 5 -27.8344 2.00000 6 -27.8343 2.00000 7 -27.8279 2.00000 8 -27.8278 2.00000 9 -23.5397 2.00000 10 -23.5310 2.00000 11 -23.4755 2.00000 12 -23.4727 2.00000 13 -23.2664 2.00000 14 -23.2586 2.00000 15 -23.2015 2.00000 16 -23.1956 2.00000 17 -20.2922 2.00000 18 -20.2733 2.00000 19 -19.9863 2.00000 20 -19.9626 2.00000 21 -19.9566 2.00000 22 -19.9416 2.00000 23 -19.9290 2.00000 24 -19.9231 2.00000 25 -19.9123 2.00000 26 -19.8900 2.00000 27 -19.8242 2.00000 28 -19.8207 2.00000 29 -19.8078 2.00000 30 -19.8054 2.00000 31 -19.7250 2.00000 32 -19.7221 2.00000 33 -19.6769 2.00000 34 -19.6720 2.00000 35 -19.6547 2.00000 36 -19.6398 2.00000 37 -19.4054 2.00000 38 -19.3650 2.00000 39 -19.3486 2.00000 40 -19.3451 2.00000 41 -19.3042 2.00000 42 -19.3017 2.00000 43 -19.2891 2.00000 44 -19.2850 2.00000 45 -19.2800 2.00000 46 -19.2692 2.00000 47 -19.2123 2.00000 48 -19.2004 2.00000 49 -19.1760 2.00000 50 -19.1401 2.00000 51 -19.1267 2.00000 52 -19.0743 2.00000 53 -19.0683 2.00000 54 -19.0663 2.00000 55 -19.0387 2.00000 56 -19.0135 2.00000 57 -19.0085 2.00000 58 -19.0030 2.00000 59 -18.9762 2.00000 60 -18.9578 2.00000 61 -18.9156 2.00000 62 -18.8923 2.00000 63 -13.5417 2.00000 64 -13.5403 2.00000 65 -13.0817 2.00000 66 -13.0794 2.00000 67 -13.0308 2.00000 68 -13.0300 2.00000 69 -12.9083 2.00000 70 -12.9055 2.00000 71 -11.7993 2.00000 72 -11.7991 2.00000 73 -11.7825 2.00000 74 -11.7808 2.00000 75 -11.7567 2.00000 76 -11.7565 2.00000 77 -11.4932 2.00000 78 -11.4920 2.00000 79 -11.4619 2.00000 80 -11.4583 2.00000 81 -11.4498 2.00000 82 -11.4481 2.00000 83 -11.4126 2.00000 84 -11.4058 2.00000 85 -11.3745 2.00000 86 -11.3694 2.00000 87 -11.3445 2.00000 88 -11.3416 2.00000 89 -11.3206 2.00000 90 -11.3204 2.00000 91 -11.3195 2.00000 92 -11.3170 2.00000 93 -11.3051 2.00000 94 -11.3041 2.00000 95 -9.6075 2.00000 96 -9.4366 2.00000 97 -9.3957 2.00000 98 -9.2772 2.00000 99 -9.2235 2.00000 100 -8.9969 2.00000 101 -8.9934 2.00000 102 -8.8292 2.00000 103 -8.2375 2.00000 104 -8.1709 2.00000 105 -7.8774 2.00000 106 -7.8473 2.00000 107 -7.8380 2.00000 108 -7.8224 2.00000 109 -7.7914 2.00000 110 -7.7762 2.00000 111 -7.7302 2.00000 112 -7.6869 2.00000 113 -7.6610 2.00000 114 -7.6438 2.00000 115 -7.6147 2.00000 116 -7.6066 2.00000 117 -7.5966 2.00000 118 -7.5594 2.00000 119 -7.5142 2.00000 120 -7.5094 2.00000 121 -7.3873 2.00000 122 -7.3608 2.00000 123 -7.3003 2.00000 124 -7.1919 2.00000 125 -7.1325 2.00000 126 -7.1272 2.00000 127 -7.1061 2.00000 128 -7.0511 2.00000 129 -6.9298 2.00000 130 -6.8775 2.00000 131 -6.7694 2.00000 132 -6.7652 2.00000 133 -6.7367 2.00000 134 -6.7279 2.00000 135 -6.6671 2.00000 136 -6.6386 2.00000 137 -6.5554 2.00000 138 -6.5251 2.00000 139 -6.5149 2.00000 140 -6.4013 2.00000 141 -6.3936 2.00000 142 -6.3446 2.00000 143 -6.2598 2.00000 144 -6.2515 2.00000 145 -6.1069 2.00000 146 -6.0846 2.00000 147 -5.8984 2.00000 148 -5.8484 2.00000 149 -5.5212 2.00000 150 -5.4711 2.00000 151 -5.3634 2.00000 152 -5.3562 2.00000 153 -5.3152 2.00000 154 -5.2425 2.00000 155 -5.1133 2.00000 156 -5.0382 2.00000 157 -4.9895 2.00000 158 -4.8378 2.00000 159 -4.8028 2.00000 160 -4.7411 2.00000 161 -4.6800 2.00000 162 -4.6044 2.00000 163 -4.5659 2.00000 164 -4.5571 2.00000 165 -4.4999 2.00000 166 -4.4799 2.00000 167 -4.3116 2.00000 168 -4.2973 2.00000 169 -3.9111 2.00000 170 -3.8291 2.00000 171 -3.8041 2.00000 172 -3.7573 2.00000 173 -3.6946 2.00000 174 -3.6590 2.00000 175 -3.6423 2.00000 176 -3.6297 2.00000 177 -3.6135 2.00000 178 -3.6083 2.00000 179 -3.5374 2.00000 180 -3.5239 2.00000 181 -3.4776 2.00000 182 -3.4482 2.00000 183 -3.4145 2.00000 184 -3.3720 2.00000 185 -3.3557 2.00000 186 -3.3472 2.00000 187 -3.3230 2.00000 188 -3.2813 2.00000 189 -3.2530 2.00000 190 -3.2283 2.00000 191 -3.1637 2.00000 192 -3.1541 2.00000 193 -3.1175 2.00000 194 -3.1149 2.00000 195 -3.0765 2.00000 196 -2.9966 2.00000 197 -2.9942 2.00000 198 -2.9625 2.00000 199 -2.9585 2.00000 200 -2.9133 2.00000 201 -2.9024 2.00000 202 -2.8120 2.00000 203 -2.7631 2.00000 204 -2.7567 2.00000 205 -2.7466 2.00000 206 -2.7190 2.00000 207 -2.6803 2.00000 208 -2.6717 2.00000 209 -2.5634 2.00000 210 -2.5216 2.00000 211 -2.4976 2.00000 212 -2.4506 2.00000 213 -2.4347 2.00000 214 -2.3970 2.00000 215 -2.3287 2.00000 216 -2.2773 2.00000 217 -2.2419 2.00000 218 -2.2332 2.00000 219 -2.1705 2.00000 220 -2.0956 2.00000 221 -2.0739 2.00000 222 -2.0672 2.00000 223 -2.0550 2.00000 224 -1.9532 2.00000 225 -1.9513 2.00000 226 -1.9356 2.00000 227 -1.9087 2.00000 228 -1.8938 2.00000 229 -1.8885 2.00000 230 -1.7341 2.00000 231 -1.7259 2.00000 232 -1.6907 2.00000 233 -1.6829 2.00000 234 -1.6404 2.00000 235 -1.6380 2.00000 236 -1.5857 2.00000 237 -1.4545 2.00000 238 -1.4532 2.00000 239 -1.4307 2.00000 240 -1.4184 2.00000 241 -1.4129 2.00000 242 -1.3811 2.00000 243 -1.3607 2.00000 244 -1.3413 2.00000 245 -1.3120 2.00000 246 -1.2803 2.00000 247 -1.2759 2.00000 248 -1.2520 2.00000 249 -1.2408 2.00000 250 -1.2191 2.00000 251 -1.2037 2.00000 252 -1.1607 2.00000 253 -1.1422 2.00000 254 -1.1179 2.00000 255 -1.1069 2.00000 256 -1.0851 2.00000 257 -1.0848 2.00000 258 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5.84125 7.59227 -0.072181 0.038288 0.021037 8.49361 2.22267 7.72333 -0.072181 -0.038288 0.021037 10.42657 2.22267 1.59717 0.072181 -0.038288 -0.021037 19.65247 2.14848 6.13757 0.053866 -0.045849 0.060666 19.13157 2.14848 2.92081 -0.053866 -0.045849 -0.060666 9.19964 5.91544 3.05187 -0.053866 0.045849 -0.060666 9.72054 5.91544 6.26863 0.053866 0.045849 0.060666 3.59586 2.99978 3.20043 0.013054 0.040406 0.012817 15.32432 2.99978 6.12007 -0.013054 0.040406 -0.012817 25.25625 5.06414 5.98901 -0.013054 -0.040406 -0.012817 13.52780 5.06414 3.06937 0.013054 -0.040406 0.012817 12.21529 -0.00000 7.91724 0.095635 -0.000000 0.056243 6.70489 -0.00000 1.40326 -0.095635 -0.000000 -0.056243 1.79384 -0.00000 1.93582 -0.015412 -0.000000 0.056839 17.12634 -0.00000 7.38468 0.015412 -0.000000 -0.056839 0.67143 -0.00000 2.98550 -0.074760 -0.000000 -0.069024 18.24875 -0.00000 6.33500 0.074760 -0.000000 0.069024 10.88161 -0.00000 7.04173 0.140556 -0.000000 -0.023665 8.03857 -0.00000 2.27877 -0.140556 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5.65234 -0.088667 0.044252 0.015558 18.32652 1.87206 3.40604 0.088667 0.044252 -0.015558 8.39459 6.19186 3.53710 0.088667 -0.044252 -0.015558 10.52559 6.19186 5.78340 -0.088667 -0.044252 0.015558 19.59775 1.55238 6.91596 0.123222 0.113804 -0.023176 19.18630 1.55238 2.14242 -0.123222 0.113804 0.023176 9.25436 6.51154 2.27348 -0.123222 -0.113804 0.023176 9.66582 6.51154 7.04702 0.123222 -0.113804 -0.023176 3.70730 2.02270 3.10763 0.003363 -0.028658 -0.019357 15.21288 2.02270 6.21287 -0.003363 -0.028658 0.019357 25.14481 6.04122 6.08181 -0.003363 0.028658 0.019357 13.63923 6.04122 2.97657 0.003363 0.028658 -0.019357 22.61068 3.19467 2.47496 -0.022749 0.006382 -0.026578 16.17336 3.19467 6.58342 0.022749 0.006382 0.026578 6.24143 4.86925 6.71448 0.022749 -0.006382 0.026578 12.67875 4.86925 2.60602 -0.022749 -0.006382 -0.026578 13.16723 -0.00000 7.62375 -0.107145 -0.000000 0.038049 5.75295 -0.00000 1.69675 0.107145 -0.000000 -0.038049 12.18367 -0.00000 8.89832 0.028021 -0.000000 -0.058302 6.73651 -0.00000 0.42218 -0.028021 -0.000000 0.058302 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4147499196 eV energy without entropy= -689.4147499196 energy(sigma->0) = -689.41474992 d Force = 0.9256499E-02[ 0.748E-02, 0.110E-01] d Energy = 0.9173803E-02 0.827E-04 d Force =-0.1135110E+01[-0.113E+01,-0.114E+01] d Ewald =-0.1013268E+01-0.122E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009174 1 .order -0.009245 -0.010881 -0.007610 (g-gl).g = 0.619E-01 g.g = 0.760E-01 gl.gl = 0.544E-01 g(Force) = 0.759E-01 g(Stress)= 0.152E-03 ortho =-0.823E-03 gamma = 1.13728 trial = 0.14489 opt step = 0.48195 (harmonic = 0.48195) maximal distance =0.01936190 next E = -689.423672 (d E = -0.01810) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1737759E-02 (-0.3420734E+00) number of electron 560.0000036 magnetization augmentation part 35.0948104 magnetization free energy = -0.677177531399E+03 energy without entropy= -0.677177531399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.7169213E-02 (-0.8660228E-02) number of electron 560.0000036 magnetization augmentation part 35.0948774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1349 1.1349 free energy = -0.677184700613E+03 energy without entropy= -0.677184700613E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.8052691E-03 (-0.2281720E-03) number of electron 560.0000036 magnetization augmentation part 35.0948774 magnetization free energy = -0.677183895344E+03 energy without entropy= -0.677183895344E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5806 2 -35.5806 3 -35.2351 4 -35.2351 5 -35.1053 6 -35.1053 7 -35.1053 8 -35.1053 9 -39.1248 10 -39.4389 11 -39.0939 12 -39.0938 13 -39.0596 14 -39.0596 15 -39.0596 16 -39.0596 17 -95.1196 18 -95.1196 19 -95.1196 20 -95.1196 21 -94.8635 22 -94.8635 23 -94.8635 24 -94.8635 25 -93.8977 26 -93.8977 27 -93.5351 28 -93.5351 29 -93.2923 30 -93.2923 31 -93.2923 32 -93.2923 33 -74.4253 34 -74.4253 35 -74.4253 36 -74.4253 37 -74.5735 38 -74.5735 39 -74.5735 40 -74.5735 41 -74.6072 42 -74.6072 43 -74.6072 44 -74.6072 45 -74.8032 46 -74.8032 47 -74.8032 48 -74.8032 49 -74.6106 50 -74.6106 51 -74.6106 52 -74.6106 53 -74.5027 54 -74.5027 55 -74.5027 56 -74.5027 57 -74.7256 58 -74.7256 59 -74.7256 60 -74.7256 61 -74.1776 62 -74.1776 63 -74.1776 64 -74.1776 65 -75.5131 66 -75.5131 67 -74.8936 68 -74.8936 69 -75.1992 70 -75.1992 71 -75.1992 72 -75.1992 73 -74.8490 74 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0.00000 310 7.7615 0.00000 311 7.7757 0.00000 312 7.8021 0.00000 313 7.8550 0.00000 314 7.8636 0.00000 315 7.9321 0.00000 316 7.9648 0.00000 317 7.9722 0.00000 318 7.9930 0.00000 319 8.0171 0.00000 320 8.0206 0.00000 321 8.0228 0.00000 322 8.0540 0.00000 323 8.0936 0.00000 324 8.1244 0.00000 325 8.2114 0.00000 326 8.2543 0.00000 327 8.2614 0.00000 328 8.3157 0.00000 329 8.3224 0.00000 330 8.3763 0.00000 331 8.4505 0.00000 332 8.4508 0.00000 333 8.4737 0.00000 334 8.5144 0.00000 335 8.5291 0.00000 336 8.5645 0.00000 337 8.5824 0.00000 338 8.5843 0.00000 339 8.5940 0.00000 340 8.5975 0.00000 341 8.6688 0.00000 342 8.6887 0.00000 343 8.6980 0.00000 344 8.8183 0.00000 345 8.8284 0.00000 346 8.8415 0.00000 347 8.8503 0.00000 348 8.8617 0.00000 349 8.8698 0.00000 350 8.9464 0.00000 351 8.9712 0.00000 352 9.0464 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2961 2.00000 2 -28.2961 2.00000 3 -27.9651 2.00000 4 -27.9651 2.00000 5 -27.8321 2.00000 6 -27.8321 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6.73395 -0.00000 0.42161 -0.036984 -0.000000 -0.015839 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4226833757 eV energy without entropy= -689.4226833757 energy(sigma->0) = -689.42268338 d Force = 0.7515283E-02[-0.238E-02, 0.174E-01] d Energy = 0.7933456E-02-0.418E-03 d Force =-0.2638696E+01[-0.264E+01,-0.264E+01] d Ewald =-0.2345057E+01-0.294E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.6249529E-02 (-0.1121586E+00) number of electron 560.0000040 magnetization augmentation part 35.0958888 magnetization free energy = -0.677190950142E+03 energy without entropy= -0.677190950142E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1812395E-02 (-0.2368105E-02) number of electron 560.0000040 magnetization augmentation part 35.0961767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0776 1.0776 free energy = -0.677192762537E+03 energy without entropy= -0.677192762537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1953153E-03 (-0.6865035E-04) number of electron 560.0000040 magnetization augmentation part 35.0961767 magnetization free energy = -0.677192567222E+03 energy without entropy= -0.677192567222E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5849 2 -35.5849 3 -35.2359 4 -35.2359 5 -35.1034 6 -35.1034 7 -35.1034 8 -35.1034 9 -39.1176 10 -39.4415 11 -39.0939 12 -39.0939 13 -39.0584 14 -39.0584 15 -39.0584 16 -39.0584 17 -95.1156 18 -95.1156 19 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15.21491 2.02032 6.22112 0.007936 0.063419 0.004982 25.14831 6.03712 6.08992 0.007936 -0.063419 0.004982 13.64140 6.03712 2.97411 -0.007936 -0.063419 -0.004982 22.61328 3.19360 2.47544 -0.004439 0.010143 -0.013436 16.17643 3.19360 6.58859 0.004439 0.010143 0.013436 6.24303 4.86384 6.71979 0.004439 -0.010143 0.013436 12.67988 4.86384 2.60663 -0.004439 -0.010143 -0.013436 13.16956 -0.00000 7.63205 0.061347 -0.000000 0.008361 5.75336 -0.00000 1.69438 -0.061347 -0.000000 -0.008361 12.19001 -0.00000 8.90565 0.037455 -0.000000 0.050045 6.73291 -0.00000 0.42077 -0.037455 -0.000000 -0.050045 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4337644590 eV energy without entropy= -689.4337644590 energy(sigma->0) = -689.43376446 d Force = 0.1042975E-01[ 0.954E-02, 0.113E-01] d Energy = 0.1108108E-01-0.651E-03 d Force =-0.3622884E+01[-0.361E+01,-0.364E+01] d Ewald =-0.2930540E+01-0.692E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011081 1 .order -0.011237 -0.012207 -0.010266 (g-gl).g = 0.790E-01 g.g = 0.744E-01 gl.gl = 0.760E-01 g(Force) = 0.715E-01 g(Stress)= 0.282E-02 ortho =-0.491E-02 gamma = 1.03839 trial = 0.17625 opt step = 0.70500 (harmonic = 1.10872) maximal distance =0.03386190 next E = -689.461078 (d E = -0.03839) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.3189524E-02 (-0.1016242E+01) number of electron 560.0000047 magnetization augmentation part 35.1019695 magnetization free energy = -0.677189573013E+03 energy without entropy= -0.677189573013E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1747920E-01 (-0.2205925E-01) number of electron 560.0000047 magnetization augmentation part 35.1034539 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0577 1.0577 free energy = -0.677207052212E+03 energy without entropy= -0.677207052212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1945013E-02 (-0.6222239E-03) number of electron 560.0000047 magnetization augmentation part 35.1038450 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4750 1.0611 1.8889 free energy = -0.677205107199E+03 energy without entropy= -0.677205107199E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4768 total energy-change (2. order) : 0.5042692E-03 (-0.2873594E-03) number of electron 560.0000047 magnetization augmentation part 35.1038450 magnetization free energy = -0.677204602930E+03 energy without entropy= -0.677204602930E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5842 2 -35.5842 3 -35.2297 4 -35.2297 5 -35.0989 6 -35.0989 7 -35.0989 8 -35.0989 9 -39.1029 10 -39.4296 11 -39.0776 12 -39.0776 13 -39.0734 14 -39.0734 15 -39.0734 16 -39.0734 17 -95.1082 18 -95.1082 19 -95.1082 20 -95.1082 21 -94.8827 22 -94.8827 23 -94.8827 24 -94.8827 25 -93.8922 26 -93.8922 27 -93.5293 28 -93.5293 29 -93.2790 30 -93.2790 31 -93.2790 32 -93.2790 33 -74.4431 34 -74.4431 35 -74.4431 36 -74.4431 37 -74.5881 38 -74.5881 39 -74.5881 40 -74.5881 41 -74.5961 42 -74.5961 43 -74.5961 44 -74.5961 45 -74.7929 46 -74.7929 47 -74.7929 48 -74.7929 49 -74.6378 50 -74.6378 51 -74.6378 52 -74.6378 53 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vectors 19.875577556 12.788295516 9.641660536 0.080139359 0.124244353 0.104365056 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E+03 0.247E-05 0.603E+02 0.126E+03 0.139E-11 -.606E+02 0.756E+00 0.000E+00 0.284E+00 0.305E-02 0.708E-06 -.367E-02 0.127E+03 -.247E-05 -.603E+02 -.126E+03 -.418E-11 0.606E+02 -.756E+00 0.000E+00 -.284E+00 -.305E-02 -.708E-06 0.367E-02 -.148E+03 -.123E-05 0.778E+02 0.147E+03 0.148E-10 -.777E+02 0.572E+00 0.000E+00 -.135E+00 -.190E-01 -.198E-05 0.147E-03 0.148E+03 0.123E-05 -.778E+02 -.147E+03 -.121E-10 0.777E+02 -.572E+00 0.000E+00 0.135E+00 0.190E-01 0.198E-05 -.147E-03 -.314E+02 -.704E+02 -.691E+02 0.308E+02 0.700E+02 0.695E+02 0.565E+00 0.467E+00 -.311E+00 -.175E-01 -.101E-01 0.235E-02 0.314E+02 -.704E+02 0.691E+02 -.308E+02 0.700E+02 -.695E+02 -.565E+00 0.467E+00 0.311E+00 0.175E-01 -.101E-01 -.235E-02 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-.204E-09 -.366E-12 -.390E-12 -.142E-12 0.178E-14 -.124E-13 -.124E-13 -.177E-10 0.946E-11 0.261E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40037 -0.00000 3.85807 0.001311 0.000000 0.016469 5.52810 -0.00000 5.47221 -0.001311 0.000000 -0.016469 2.89202 -0.00000 8.80590 -0.002851 0.000000 0.011583 16.03645 -0.00000 0.52438 0.002851 0.000000 -0.011583 22.94854 4.94070 7.77538 0.018384 -0.005519 -0.004992 15.85374 4.94070 1.28998 -0.018384 -0.005519 0.004992 5.91684 3.10796 1.42244 -0.018384 0.005519 0.004992 13.01163 3.10796 7.90784 0.018384 0.005519 -0.004992 9.46423 -0.00000 4.66514 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.49578 4.02433 4.73137 -0.000000 0.000000 0.000000 14.43269 4.02433 4.59891 -0.000000 0.000000 0.000000 19.65339 4.01677 2.12747 -0.017008 -0.052233 0.081508 19.14889 4.01677 6.93789 0.017008 -0.052233 -0.081508 9.21199 4.03189 7.07035 0.017008 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-0.025013 5.75441 -0.00000 1.69089 -0.194860 0.000000 0.025013 12.19870 -0.00000 8.91203 0.036183 0.000000 0.160604 6.72977 -0.00000 0.41825 -0.036183 0.000000 -0.160604 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4530159023 eV energy without entropy= -689.4530159023 energy(sigma->0) = -689.45301590 d Force = 0.1791737E-01[ 0.720E-02, 0.286E-01] d Energy = 0.1925144E-01-0.133E-02 d Force =-0.1067625E+02[-0.105E+02,-0.108E+02] d Ewald =-0.8570084E+01-0.211E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1509256E-01 (-0.1857640E+00) number of electron 560.0000046 magnetization augmentation part 35.1061308 magnetization free energy = -0.677220199760E+03 energy without entropy= -0.677220199760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.3507435E-02 (-0.4504993E-02) number of electron 560.0000046 magnetization augmentation part 35.1034163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1732 1.1732 free energy = -0.677223707195E+03 energy without entropy= -0.677223707195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3488 total energy-change (2. order) : 0.4315133E-03 (-0.1318125E-03) number of electron 560.0000046 magnetization augmentation part 35.1034163 magnetization free energy = -0.677223275682E+03 energy without entropy= -0.677223275682E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5823 2 -35.5823 3 -35.2295 4 -35.2295 5 -35.1026 6 -35.1026 7 -35.1026 8 -35.1026 9 -39.1070 10 -39.4131 11 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0.256E-07 -.604E-03 0.586E+02 -.176E-05 -.147E+02 -.658E+02 -.370E-12 0.172E+02 0.714E+01 0.000E+00 -.248E+01 0.319E-02 -.256E-07 0.604E-03 0.144E+02 -.155E-06 -.808E+02 -.148E+02 0.888E-12 0.892E+02 0.482E+00 0.000E+00 -.822E+01 -.345E-02 0.479E-07 -.912E-04 -.144E+02 0.155E-06 0.808E+02 0.148E+02 -.234E-12 -.892E+02 -.482E+00 0.000E+00 0.822E+01 0.345E-02 -.479E-07 0.912E-04 ----------------------------------------------------------------------------------------------- -.184E-09 -.943E-10 0.167E-09 -.190E-12 0.956E-12 0.455E-12 -.971E-14 0.133E-13 0.195E-13 0.198E-10 -.318E-10 -.570E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40274 -0.00000 3.85915 0.004891 -0.000000 0.014811 5.52787 -0.00000 5.47169 -0.004891 -0.000000 -0.014811 2.88973 -0.00000 8.80821 -0.003272 -0.000000 0.007787 16.04088 -0.00000 0.52263 0.003272 -0.000000 -0.007787 22.95314 4.93833 7.77408 0.016257 -0.002527 -0.006327 15.85468 4.93833 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9.72937 6.47391 7.07404 0.144853 0.036513 0.120331 3.70923 2.01822 3.10088 -0.005581 0.029779 -0.000157 15.22138 2.01822 6.22997 0.005581 0.029779 0.000157 25.15998 6.02736 6.09633 0.005581 -0.029779 0.000157 13.64784 6.02736 2.96724 -0.005581 -0.029779 -0.000157 22.62342 3.19139 2.47066 0.047783 0.001913 0.017448 16.18440 3.19139 6.59291 -0.047783 0.001913 -0.017448 6.24579 4.85418 6.72654 -0.047783 -0.001913 -0.017448 12.68482 4.85418 2.60430 0.047783 -0.001913 0.017448 13.17745 -0.00000 7.64145 0.105841 -0.000000 -0.007312 5.75316 -0.00000 1.68940 -0.105841 -0.000000 0.007312 12.20223 -0.00000 8.91545 0.026393 -0.000000 0.092735 6.72838 -0.00000 0.41539 -0.026393 -0.000000 -0.092735 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4727621687 eV energy without entropy= -689.4727621687 energy(sigma->0) = -689.47276217 d Force = 0.1947575E-01[ 0.162E-01, 0.228E-01] d Energy = 0.1974627E-01-0.271E-03 d Force =-0.2759056E+01[-0.274E+01,-0.278E+01] d Ewald =-0.2764522E+01 0.547E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019746 1 .order -0.019547 -0.022950 -0.016144 (g-gl).g = 0.851E-01 g.g = 0.110E+00 gl.gl = 0.744E-01 g(Force) = 0.109E+00 g(Stress)= 0.109E-02 ortho = 0.135E-01 gamma = 1.14500 trial = 0.18298 opt step = 0.61705 (harmonic = 0.61705) maximal distance =0.03825203 next E = -689.491712 (d E = -0.03870) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.4163381E-02 (-0.1039087E+01) number of electron 560.0000045 magnetization augmentation part 35.1081300 magnetization free energy = -0.677219543814E+03 energy without entropy= -0.677219543814E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.1910050E-01 (-0.2472172E-01) number of electron 560.0000045 magnetization augmentation part 35.1025052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1789 1.1789 free energy = -0.677238644314E+03 energy without entropy= -0.677238644314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5440 total energy-change (2. order) : 0.2529329E-02 (-0.8596075E-03) number of electron 560.0000045 magnetization augmentation part 35.1005605 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4384 1.0753 1.8016 free energy = -0.677236114985E+03 energy without entropy= -0.677236114985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.5926894E-03 (-0.2440707E-03) number of electron 560.0000045 magnetization augmentation part 35.1005605 magnetization free energy = -0.677235522295E+03 energy without entropy= -0.677235522295E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5777 2 -35.5777 3 -35.2273 4 -35.2273 5 -35.1203 6 -35.1203 7 -35.1203 8 -35.1203 9 -39.1294 10 -39.3471 11 -39.0594 12 -39.0594 13 -39.0905 14 -39.0905 15 -39.0905 16 -39.0905 17 -95.1292 18 -95.1292 19 -95.1292 20 -95.1292 21 -94.8795 22 -94.8795 23 -94.8795 24 -94.8795 25 -93.8980 26 -93.8980 27 -93.4969 28 -93.4969 29 -93.2775 30 -93.2775 31 -93.2775 32 -93.2775 33 -74.4526 34 -74.4526 35 -74.4526 36 -74.4526 37 -74.5877 38 -74.5877 39 -74.5877 40 -74.5877 41 -74.6801 42 -74.6801 43 -74.6801 44 -74.6801 45 -74.8238 46 -74.8238 47 -74.8238 48 -74.8238 49 -74.5765 50 -74.5765 51 -74.5765 52 -74.5765 53 -74.5073 54 -74.5073 55 -74.5073 56 -74.5073 57 -74.6613 58 -74.6613 59 -74.6613 60 -74.6613 61 -74.2401 62 -74.2401 63 -74.2401 64 -74.2401 65 -75.3860 66 -75.3860 67 -74.8915 68 -74.8915 69 -75.1772 70 -75.1772 71 -75.1772 72 -75.1772 73 -74.8949 74 -74.8949 75 -74.8949 76 -74.8949 77 -75.2856 78 -75.2856 79 -75.2856 80 -75.2856 81 -75.1410 82 -75.1410 83 -75.1410 84 -75.1410 85 -75.0391 86 -75.0391 87 -38.8493 88 -38.8493 89 -39.2450 90 -39.2450 91 -37.9992 92 -37.9992 93 -38.9331 94 -38.9331 95 -38.3007 96 -38.3007 97 -38.3007 98 -38.3007 99 -38.7599 100 -38.7597 101 -38.7599 102 -38.7597 103 -38.3066 104 -38.3066 105 -38.3066 106 -38.3066 107 -38.5391 108 -38.5391 109 -38.5391 110 -38.5391 111 -38.9386 112 -38.9386 113 -38.9386 114 -38.9386 115 -38.8875 116 -38.8875 117 -38.8875 118 -38.8875 119 -38.6657 120 -38.6657 121 -38.6657 122 -38.6657 123 -38.4785 124 -38.4784 125 -38.4785 126 -38.4784 127 -38.5026 128 -38.5026 129 -38.7015 130 -38.7015 E-fermi : 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----------------------------------------------------------------------------------------------- -.109E-09 -.109E-09 -.257E-09 0.375E-12 0.293E-12 -.298E-12 -.186E-13 0.799E-14 0.355E-14 0.736E-11 0.913E-11 0.146E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.40835 -0.00000 3.86172 0.013521 -0.000000 0.012695 5.52733 -0.00000 5.47046 -0.013521 -0.000000 -0.012695 2.88429 -0.00000 8.81370 -0.008901 -0.000000 -0.001219 16.05139 -0.00000 0.51849 0.008901 -0.000000 0.001219 22.96407 4.93272 7.77099 0.014956 0.002972 -0.009858 15.85688 4.93272 1.28834 -0.014956 0.002972 0.009858 5.91425 3.10555 1.42477 -0.014956 -0.002972 0.009858 13.02143 3.10555 7.90742 0.014956 -0.002972 -0.009858 9.46784 -0.00000 4.66609 0.000000 -0.000000 0.000000 -0.00000 -0.00000 0.00000 0.000000 -0.000000 0.000000 4.49652 4.01913 4.73431 0.000000 -0.000000 0.000000 14.43916 4.01913 4.59788 0.000000 -0.000000 0.000000 19.66621 4.01309 2.12296 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0.011991 -0.011059 0.008140 12.68955 4.84812 2.60184 -0.011991 -0.011059 -0.008140 13.18548 -0.00000 7.64633 -0.103113 -0.000000 0.031906 5.75020 -0.00000 1.68586 0.103113 -0.000000 -0.031906 12.21060 -0.00000 8.92357 -0.000053 -0.000000 -0.070450 6.72508 -0.00000 0.40861 0.000053 -0.000000 0.070450 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4875480128 eV energy without entropy= -689.4875480128 energy(sigma->0) = -689.48754801 d Force = 0.1648769E-01[-0.539E-02, 0.384E-01] d Energy = 0.1478584E-01 0.170E-02 d Force =-0.6370236E+01[-0.625E+01,-0.649E+01] d Ewald =-0.6347905E+01-0.223E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.1581177E-04 (-0.3385028E-01) number of electron 560.0000045 magnetization augmentation part 35.1010496 magnetization free energy = -0.677236099173E+03 energy without entropy= -0.677236099173E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6490666E-03 (-0.8190622E-03) number of electron 560.0000045 magnetization augmentation part 35.1010496 magnetization free energy = -0.677236748240E+03 energy without entropy= -0.677236748240E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5758 2 -35.5758 3 -35.2256 4 -35.2256 5 -35.1223 6 -35.1223 7 -35.1223 8 -35.1223 9 -39.1303 10 -39.3395 11 -39.0579 12 -39.0579 13 -39.0920 14 -39.0920 15 -39.0920 16 -39.0920 17 -95.1303 18 -95.1303 19 -95.1303 20 -95.1303 21 -94.8778 22 -94.8778 23 -94.8778 24 -94.8778 25 -93.8937 26 -93.8937 27 -93.4954 28 -93.4954 29 -93.2789 30 -93.2789 31 -93.2789 32 -93.2789 33 -74.4529 34 -74.4529 35 -74.4529 36 -74.4529 37 -74.5910 38 -74.5910 39 -74.5910 40 -74.5910 41 -74.6793 42 -74.6793 43 -74.6793 44 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1.79386 1.11610 0.002187 0.008023 -0.008469 20.39710 3.82320 8.53773 -0.011448 0.122240 -0.085077 18.42149 3.82320 0.52236 0.011448 0.122240 0.085077 8.47958 4.21638 0.65828 0.011448 -0.122240 0.085077 10.45519 4.21638 8.67366 -0.011448 -0.122240 -0.085077 20.92265 4.18917 3.77128 -0.046484 -0.037381 0.014760 17.89594 4.18917 5.28881 0.046484 -0.037381 -0.014760 7.95403 3.85041 5.42474 0.046484 0.037381 -0.014760 10.98074 3.85041 3.90720 -0.046484 0.037381 0.014760 20.73455 5.08431 6.02026 -0.067664 -0.062106 0.108686 18.08404 5.08431 3.03983 0.067664 -0.062106 -0.108686 8.14213 2.95527 3.17576 0.067664 0.062106 -0.108686 10.79264 2.95527 6.15619 -0.067664 0.062106 0.108686 20.86169 6.59787 4.10114 -0.028356 0.129406 -0.014650 17.95690 6.59787 4.95895 0.028356 0.129406 0.014650 8.01499 1.44171 5.09488 0.028356 -0.129406 0.014650 10.91978 1.44171 4.23707 -0.028356 -0.129406 -0.014650 20.32763 1.41869 8.89013 0.094626 0.132108 0.011118 18.49096 1.41869 0.16996 -0.094626 0.132108 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0.053659 0.071495 0.055787 15.30935 2.75023 3.21078 -0.053659 0.071495 -0.055787 25.25126 5.28934 3.07485 -0.053659 -0.071495 -0.055787 13.56733 5.28934 5.98524 0.053659 -0.071495 0.055787 20.39165 5.83208 1.46583 0.018363 -0.000136 -0.104988 18.42694 5.83208 7.59426 -0.018363 -0.000136 0.104988 8.48503 2.20750 7.73019 -0.018363 0.000136 0.104988 10.44974 2.20750 1.60176 0.018363 0.000136 -0.104988 19.67115 2.14122 6.14434 0.032993 0.008743 0.071200 19.14745 2.14122 2.91575 -0.032993 0.008743 -0.071200 9.20553 5.89836 3.05168 -0.032993 -0.008743 -0.071200 9.72924 5.89836 6.28027 0.032993 -0.008743 0.071200 3.59649 2.99381 3.20014 -0.008722 0.058078 -0.016945 15.33828 2.99381 6.13180 0.008722 0.058078 0.016945 25.28019 5.04577 5.99587 0.008722 -0.058078 0.016945 13.53840 5.04577 3.06422 -0.008722 -0.058078 -0.016945 12.23432 -0.00000 7.94107 0.034246 0.000000 0.006082 6.70045 -0.00000 1.39088 -0.034246 0.000000 -0.006082 1.80334 -0.00000 1.94749 0.044635 0.000000 0.072458 17.13143 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-0.017475 20.57737 6.26701 2.33200 -0.007186 0.074263 0.059506 18.24122 6.26701 6.72809 0.007186 0.074263 -0.059506 8.29931 1.77257 6.86402 0.007186 -0.074263 -0.059506 10.63546 1.77257 2.46792 -0.007186 -0.074263 0.059506 20.46042 1.89034 5.62289 -0.059625 0.037443 0.004741 18.35817 1.89034 3.43720 0.059625 0.037443 -0.004741 8.41626 6.14924 3.57312 0.059625 -0.037443 -0.004741 10.51851 6.14924 5.75882 -0.059625 -0.037443 0.004741 19.69500 1.57752 6.94815 0.143630 0.044663 0.016811 19.12359 1.57752 2.11194 -0.143630 0.044663 -0.016811 9.18168 6.46206 2.24787 -0.143630 -0.044663 -0.016811 9.75309 6.46206 7.08407 0.143630 -0.044663 0.016811 3.70969 2.01801 3.09825 -0.003070 -0.044518 -0.004215 15.22508 2.01801 6.23370 0.003070 -0.044518 0.004215 25.16699 6.02157 6.09777 0.003070 0.044518 0.004215 13.65160 6.02157 2.96232 -0.003070 0.044518 -0.004215 22.63061 3.19037 2.46636 -0.002006 0.009629 -0.003832 16.18798 3.19037 6.59373 0.002006 0.009629 0.003832 6.24607 4.84921 6.72966 0.002006 -0.009629 0.003832 12.68870 4.84921 2.60228 -0.002006 -0.009629 -0.003832 13.18404 -0.00000 7.64545 -0.066259 0.000000 0.025409 5.75073 -0.00000 1.68649 0.066259 0.000000 -0.025409 12.20910 -0.00000 8.92212 0.005572 0.000000 -0.042943 6.72567 -0.00000 0.40983 -0.005572 0.000000 0.042943 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.4883205065 eV energy without entropy= -689.4883205065 energy(sigma->0) = -689.48832051 d Force = 0.1358857E-03[-0.694E-03, 0.966E-03] d Energy = 0.7724937E-03-0.637E-03 d Force = 0.1125921E+01[ 0.113E+01, 0.112E+01] d Ewald = 0.1118324E+01 0.760E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9619435E-02 (-0.1896182E+00) number of electron 560.0000044 magnetization augmentation part 35.1039343 magnetization free energy = -0.677245718608E+03 energy without entropy= -0.677245718608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.3746046E-02 (-0.4153033E-02) number of electron 560.0000044 magnetization augmentation part 35.1003509 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9527 0.9527 free energy = -0.677249464654E+03 energy without entropy= -0.677249464654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2031658E-03 (-0.7604084E-04) number of electron 560.0000044 magnetization augmentation part 35.1003509 magnetization free energy = -0.677249261489E+03 energy without entropy= -0.677249261489E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5795 2 -35.5795 3 -35.2274 4 -35.2274 5 -35.1241 6 -35.1241 7 -35.1241 8 -35.1241 9 -39.1330 10 -39.3432 11 -39.0642 12 -39.0642 13 -39.0908 14 -39.0908 15 -39.0908 16 -39.0908 17 -95.1333 18 -95.1332 19 -95.1333 20 -95.1332 21 -94.8815 22 -94.8815 23 -94.8815 24 -94.8815 25 -93.9009 26 -93.9009 27 -93.4955 28 -93.4955 29 -93.2757 30 -93.2757 31 -93.2757 32 -93.2757 33 -74.4459 34 -74.4459 35 -74.4459 36 -74.4459 37 -74.5921 38 -74.5921 39 -74.5921 40 -74.5921 41 -74.6778 42 -74.6778 43 -74.6778 44 -74.6778 45 -74.8194 46 -74.8194 47 -74.8194 48 -74.8194 49 -74.5857 50 -74.5857 51 -74.5857 52 -74.5857 53 -74.5140 54 -74.5140 55 -74.5140 56 -74.5140 57 -74.6832 58 -74.6832 59 -74.6832 60 -74.6832 61 -74.2334 62 -74.2334 63 -74.2334 64 -74.2334 65 -75.3756 66 -75.3756 67 -74.8938 68 -74.8938 69 -75.1780 70 -75.1780 71 -75.1780 72 -75.1780 73 -74.8883 74 -74.8883 75 -74.8883 76 -74.8883 77 -75.2866 78 -75.2866 79 -75.2866 80 -75.2866 81 -75.1431 82 -75.1431 83 -75.1431 84 -75.1431 85 -75.0350 86 -75.0350 87 -38.8313 88 -38.8313 89 -39.2335 90 -39.2335 91 -38.0137 92 -38.0137 93 -38.9541 94 -38.9541 95 -38.3073 96 -38.3072 97 -38.3073 98 -38.3072 99 -38.7550 100 -38.7548 101 -38.7550 102 -38.7548 103 -38.3106 104 -38.3106 105 -38.3106 106 -38.3106 107 -38.5301 108 -38.5301 109 -38.5301 110 -38.5301 111 -38.9355 112 -38.9354 113 -38.9355 114 -38.9354 115 -38.8747 116 -38.8746 117 -38.8747 118 -38.8746 119 -38.6636 120 -38.6636 121 -38.6636 122 -38.6636 123 -38.4899 124 -38.4899 125 -38.4899 126 -38.4899 127 -38.4923 128 -38.4923 129 -38.6923 130 -38.6923 E-fermi : -0.2826 XC(G=0): -8.5142 alpha+bet : -7.6834 Fermi energy: -0.2825505496 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.2945 2.00000 2 -28.2945 2.00000 3 -27.9580 2.00000 4 -27.9579 2.00000 5 -27.8506 2.00000 6 -27.8506 2.00000 7 -27.8441 2.00000 8 -27.8440 2.00000 9 -23.5632 2.00000 10 -23.5546 2.00000 11 -23.4998 2.00000 12 -23.4970 2.00000 13 -23.2821 2.00000 14 -23.2750 2.00000 15 -23.2173 2.00000 16 -23.2119 2.00000 17 -20.1786 2.00000 18 -20.1553 2.00000 19 -19.9919 2.00000 20 -19.9686 2.00000 21 -19.9504 2.00000 22 -19.9384 2.00000 23 -19.9099 2.00000 24 -19.9040 2.00000 25 -19.8869 2.00000 26 -19.8660 2.00000 27 -19.8218 2.00000 28 -19.8208 2.00000 29 -19.7999 2.00000 30 -19.7993 2.00000 31 -19.7273 2.00000 32 -19.7210 2.00000 33 -19.7048 2.00000 34 -19.6997 2.00000 35 -19.6806 2.00000 36 -19.6752 2.00000 37 -19.4142 2.00000 38 -19.3715 2.00000 39 -19.3708 2.00000 40 -19.3701 2.00000 41 -19.3374 2.00000 42 -19.3314 2.00000 43 -19.3052 2.00000 44 -19.3036 2.00000 45 -19.2978 2.00000 46 -19.2865 2.00000 47 -19.2134 2.00000 48 -19.2060 2.00000 49 -19.1820 2.00000 50 -19.1477 2.00000 51 -19.1173 2.00000 52 -19.0830 2.00000 53 -19.0813 2.00000 54 -19.0793 2.00000 55 -19.0412 2.00000 56 -19.0285 2.00000 57 -19.0271 2.00000 58 -19.0265 2.00000 59 -19.0224 2.00000 60 -18.9825 2.00000 61 -18.9521 2.00000 62 -18.9095 2.00000 63 -13.5554 2.00000 64 -13.5540 2.00000 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0.054250 -0.048051 0.118767 19.14941 2.14169 2.91365 -0.054250 -0.048051 -0.118767 9.20628 5.89593 3.05069 -0.054250 0.048051 -0.118767 9.72977 5.89593 6.28142 0.054250 0.048051 0.118767 3.59595 2.99345 3.19932 0.023824 0.056945 0.005531 15.34009 2.99345 6.13278 -0.023824 0.056945 -0.005531 25.28322 5.04417 5.99574 -0.023824 -0.056945 -0.005531 13.53908 5.04417 3.06229 0.023824 -0.056945 0.005531 12.23477 -0.00000 7.94249 0.111423 0.000000 0.038993 6.70128 -0.00000 1.38962 -0.111423 0.000000 -0.038993 1.80503 -0.00000 1.94993 0.011358 0.000000 0.073163 17.13102 -0.00000 7.38218 -0.011358 0.000000 -0.073163 0.63512 -0.00000 2.95606 -0.062844 0.000000 -0.106719 18.30093 -0.00000 6.37605 0.062844 0.000000 0.106719 10.89981 -0.00000 7.03636 -0.024044 0.000000 -0.020491 8.03623 -0.00000 2.29574 0.024044 0.000000 0.020491 9.38532 -0.00000 7.38600 0.029971 0.000000 -0.075188 9.55073 -0.00000 1.94611 -0.029971 0.000000 0.075188 4.23866 2.44024 6.85666 0.019591 -0.017819 0.004779 14.69739 2.44024 2.47544 -0.019591 -0.017819 -0.004779 24.64052 5.59738 2.33840 -0.019591 0.017819 -0.004779 14.18178 5.59738 6.71963 0.019591 0.017819 0.004779 3.08681 1.96046 5.87254 -0.075462 -0.101454 -0.045202 15.84923 1.96046 3.45957 0.075462 -0.101454 0.045202 25.79236 6.07716 3.32253 0.075462 0.101454 0.045202 13.02994 6.07716 5.73550 -0.075462 0.101454 -0.045202 21.28401 5.78397 1.03303 0.001554 0.011286 -0.003711 17.53829 5.78397 8.02500 -0.001554 0.011286 0.003711 7.59516 2.25365 8.16204 -0.001554 -0.011286 0.003711 11.34089 2.25365 1.17006 0.001554 -0.011286 -0.003711 20.58565 6.26487 2.33131 -0.006360 0.065349 0.034265 18.23665 6.26487 6.72672 0.006360 0.065349 -0.034265 8.29353 1.77276 6.86375 0.006360 -0.065349 -0.034265 10.64252 1.77276 2.46835 -0.006360 -0.065349 0.034265 20.45993 1.89337 5.61759 -0.072602 0.045838 0.010868 18.36238 1.89337 3.44044 0.072602 0.045838 -0.010868 8.41925 6.14426 3.57747 0.072602 -0.045838 -0.010868 10.51680 6.14426 5.75463 -0.072602 -0.045838 0.010868 19.70935 1.58118 6.95210 0.134412 0.079769 -0.033910 19.11295 1.58118 2.10593 -0.134412 0.079769 0.033910 9.16982 6.45645 2.24296 -0.134412 -0.079769 0.033910 9.76623 6.45645 7.08914 0.134412 -0.079769 -0.033910 3.70974 2.01788 3.09666 -0.005991 -0.045944 -0.003585 15.22631 2.01788 6.23545 0.005991 -0.045944 0.003585 25.16944 6.01975 6.09841 0.005991 0.045944 0.003585 13.65287 6.01975 2.95962 -0.005991 0.045944 -0.003585 22.63322 3.19039 2.46410 -0.030407 0.014987 -0.018256 16.18908 3.19039 6.59393 0.030407 0.014987 0.018256 6.24596 4.84724 6.73097 0.030407 -0.014987 0.018256 12.69009 4.84724 2.60114 -0.030407 -0.014987 -0.018256 13.18641 -0.00000 7.64739 -0.126162 0.000000 0.034042 5.74963 -0.00000 1.68472 0.126162 0.000000 -0.034042 12.21220 -0.00000 8.92487 -0.007502 0.000000 -0.091742 6.72384 -0.00000 0.40723 0.007502 0.000000 0.091742 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5013493191 eV energy without entropy= -689.5013493191 energy(sigma->0) = -689.50134932 d Force = 0.1417624E-01[ 0.123E-01, 0.161E-01] d Energy = 0.1302881E-01 0.115E-02 d Force =-0.1458306E+01[-0.142E+01,-0.149E+01] d Ewald =-0.1915395E+01 0.457E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013029 1 .order -0.013224 -0.014985 -0.011463 (g-gl).g = 0.139E+00 g.g = 0.100E+00 gl.gl = 0.110E+00 g(Force) = 0.965E-01 g(Stress)= 0.366E-02 ortho = 0.196E-03 gamma = 1.26331 trial = 0.14930 opt step = 0.59721 (harmonic = 0.63538) maximal distance =0.05090862 next E = -689.520205 (d E = -0.03188) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1381753E-01 (-0.1690586E+01) number of electron 560.0000035 magnetization augmentation part 35.1051144 magnetization free energy = -0.677235647124E+03 energy without entropy= -0.677235647124E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.3180768E-01 (-0.3551307E-01) number of electron 560.0000035 magnetization augmentation part 35.0951681 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9962 0.9962 free energy = -0.677267454802E+03 energy without entropy= -0.677267454802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5536 total energy-change (2. order) : 0.1875324E-02 (-0.8204470E-03) number of electron 560.0000035 magnetization augmentation part 35.0912435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5269 1.0112 2.0426 free energy = -0.677265579477E+03 energy without entropy= -0.677265579477E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5088 total energy-change (2. order) : 0.3097025E-03 (-0.4346397E-03) number of electron 560.0000035 magnetization augmentation part 35.0912435 magnetization free energy = -0.677265269775E+03 energy without entropy= -0.677265269775E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5879 2 -35.5879 3 -35.2272 4 -35.2272 5 -35.1258 6 -35.1258 7 -35.1258 8 -35.1258 9 -39.1419 10 -39.3397 11 -39.0922 12 -39.0922 13 -39.0851 14 -39.0851 15 -39.0851 16 -39.0851 17 -95.1556 18 -95.1556 19 -95.1556 20 -95.1556 21 -94.8760 22 -94.8760 23 -94.8760 24 -94.8760 25 -93.9225 26 -93.9225 27 -93.4885 28 -93.4885 29 -93.2613 30 -93.2613 31 -93.2613 32 -93.2613 33 -74.3976 34 -74.3976 35 -74.3976 36 -74.3976 37 -74.5953 38 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120 -38.6864 121 -38.6864 122 -38.6864 123 -38.5412 124 -38.5411 125 -38.5412 126 -38.5411 127 -38.4293 128 -38.4293 129 -38.6260 130 -38.6260 E-fermi : -0.2874 XC(G=0): -8.5129 alpha+bet : -7.6808 Fermi energy: -0.2874037403 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3031 2.00000 2 -28.3030 2.00000 3 -27.9584 2.00000 4 -27.9583 2.00000 5 -27.8525 2.00000 6 -27.8525 2.00000 7 -27.8460 2.00000 8 -27.8459 2.00000 9 -23.5558 2.00000 10 -23.5471 2.00000 11 -23.4932 2.00000 12 -23.4905 2.00000 13 -23.2950 2.00000 14 -23.2880 2.00000 15 -23.2301 2.00000 16 -23.2248 2.00000 17 -20.1396 2.00000 18 -20.1158 2.00000 19 -19.9724 2.00000 20 -19.9687 2.00000 21 -19.9658 2.00000 22 -19.9373 2.00000 23 -19.8935 2.00000 24 -19.8862 2.00000 25 -19.8602 2.00000 26 -19.8513 2.00000 27 -19.8504 2.00000 28 -19.8407 2.00000 29 -19.8178 2.00000 30 -19.8139 2.00000 31 -19.7450 2.00000 32 -19.7415 2.00000 33 -19.6907 2.00000 34 -19.6688 2.00000 35 -19.6590 2.00000 36 -19.6431 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0.00000 287 6.3875 0.00000 288 6.4448 0.00000 289 6.5499 0.00000 290 6.6196 0.00000 291 6.7870 0.00000 292 6.8714 0.00000 293 6.9284 0.00000 294 6.9610 0.00000 295 7.0826 0.00000 296 7.0854 0.00000 297 7.0990 0.00000 298 7.1815 0.00000 299 7.2636 0.00000 300 7.3937 0.00000 301 7.4433 0.00000 302 7.4748 0.00000 303 7.5035 0.00000 304 7.5410 0.00000 305 7.5694 0.00000 306 7.5746 0.00000 307 7.6026 0.00000 308 7.6678 0.00000 309 7.6689 0.00000 310 7.7465 0.00000 311 7.7486 0.00000 312 7.7528 0.00000 313 7.8335 0.00000 314 7.8702 0.00000 315 7.9102 0.00000 316 7.9448 0.00000 317 7.9732 0.00000 318 7.9746 0.00000 319 7.9813 0.00000 320 7.9936 0.00000 321 8.0312 0.00000 322 8.0438 0.00000 323 8.0883 0.00000 324 8.0956 0.00000 325 8.2307 0.00000 326 8.2463 0.00000 327 8.2591 0.00000 328 8.2961 0.00000 329 8.3332 0.00000 330 8.3580 0.00000 331 8.4280 0.00000 332 8.4315 0.00000 333 8.4624 0.00000 334 8.4718 0.00000 335 8.4837 0.00000 336 8.5352 0.00000 337 8.5533 0.00000 338 8.5677 0.00000 339 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3.19042 6.59451 0.122750 0.036128 0.065633 6.24562 4.84134 6.73488 0.122750 -0.036128 0.065633 12.69426 4.84134 2.59770 -0.122750 -0.036128 -0.065633 13.19355 -0.00000 7.65319 -0.318235 -0.000000 0.067041 5.74633 -0.00000 1.67939 0.318235 0.000000 -0.067041 12.22153 -0.00000 8.93315 -0.045783 0.000000 -0.248683 6.71836 -0.00000 0.39943 0.045783 0.000000 0.248683 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5187914213 eV energy without entropy= -689.5187914213 energy(sigma->0) = -689.51879142 d Force = 0.1776475E-01[-0.128E-02, 0.368E-01] d Energy = 0.1744210E-01 0.323E-03 d Force =-0.3962748E+01[-0.366E+01,-0.427E+01] d Ewald =-0.5297186E+01 0.133E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1373323E-01 (-0.2609226E+00) number of electron 560.0000037 magnetization augmentation part 35.0943122 magnetization free energy = -0.677279312707E+03 energy without entropy= -0.677279312707E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5152 total energy-change (2. order) :-0.5414736E-02 (-0.5955542E-02) number of electron 560.0000037 magnetization augmentation part 35.0927266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1120 1.1120 free energy = -0.677284727444E+03 energy without entropy= -0.677284727443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3520 total energy-change (2. order) : 0.2830116E-03 (-0.1147371E-03) number of electron 560.0000037 magnetization augmentation part 35.0927266 magnetization free energy = -0.677284444432E+03 energy without entropy= -0.677284444432E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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occupancy for first ion, spin component: 1 2.001 -0.006 0.000 -0.010 -0.029 0.000 0.010 0.029 0.000 0.000 0.001 -0.000 0.001 -0.006 0.202 0.000 0.062 0.036 0.000 -0.054 -0.020 0.000 0.000 -0.001 -0.002 -0.000 0.000 0.000 3.224 0.000 0.000 -1.215 0.000 0.000 0.033 0.003 0.000 0.000 0.000 -0.010 0.062 0.000 3.020 -0.042 0.000 -1.048 0.043 0.000 0.000 0.029 -0.011 -0.004 -0.029 0.036 0.000 -0.042 3.146 0.000 0.043 -1.159 0.000 0.000 -0.020 -0.012 -0.003 0.000 0.000 -1.215 0.000 0.000 1.219 0.000 0.000 -0.025 -0.003 0.000 0.000 0.000 0.010 -0.054 0.000 -1.048 0.043 0.000 1.086 -0.045 0.000 0.000 -0.024 0.012 0.004 0.029 -0.020 0.000 0.043 -1.159 0.000 -0.045 1.184 0.000 0.000 0.015 0.011 0.005 0.000 0.000 0.033 0.000 0.000 -0.025 0.000 0.000 0.005 -0.001 0.000 0.000 0.000 0.000 0.000 0.003 0.000 0.000 -0.003 0.000 0.000 -0.001 0.006 0.000 0.000 0.000 0.001 -0.001 0.000 0.029 -0.020 0.000 -0.024 0.015 0.000 0.000 0.005 0.001 -0.001 -0.000 -0.002 0.000 -0.011 -0.012 0.000 0.012 0.011 0.000 0.000 0.001 0.002 -0.000 0.001 -0.000 0.000 -0.004 -0.003 0.000 0.004 0.005 0.000 0.000 -0.001 -0.000 0.007 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 2904673 Edisp (eV): -12.25532 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1125.70451 1125.70451 1125.70451 Ewald -5162.32267 -8143.17355 -7199.38338 0.00000 -0.00000 403.11205 Hartree 6020.13328 4037.05324 4387.69094 0.00001 -0.00010 321.66978 E(xc) -2508.21381 -2513.23279 -2509.50282 0.00017 0.00003 0.98827 Local -9109.71379 -4361.13237 -5451.08930 0.00217 0.00012 -722.78532 n-local -683.12806 -693.22531 -683.46483 0.00230 -0.00287 -3.18027 augment 156.88261 170.33858 156.13540 -0.00069 -0.00012 0.77159 Kinetic 10173.77792 10393.71871 10185.32477 0.06691 0.00003 -0.29525 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.80756 -14.77972 -14.02158 -0.00000 0.00000 0.37225 ------------------------------------------------------------------------------------- Total -0.68757 1.27129 -2.60629 0.00000 0.00000 0.65310 in kB -0.71817 1.32787 -2.72228 0.00000 0.00000 0.68216 external pressure = -0.70 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 800.00 volume of cell : 1533.91 direct lattice vectors reciprocal lattice vectors 19.895617017 0.000000000 -0.282398984 0.050333257 -0.062265224 0.004997198 9.947808509 8.030164639 -0.141199492 0.000000000 0.124530448 0.000000000 -0.954559109 0.000000000 9.614602325 0.001478383 0.000000000 0.104155239 length of vectors 19.897621106 12.785240536 9.661871504 0.080220738 0.124530448 0.104165731 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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5.59580 -0.111170 0.072089 0.031108 18.38017 1.90664 3.45400 0.111170 0.072089 -0.031108 8.43236 6.12353 3.59520 0.111170 -0.072089 -0.031108 10.50870 6.12353 5.73700 -0.111170 -0.072089 0.031108 19.76945 1.59792 6.96701 0.102667 0.158703 -0.162342 19.06722 1.59792 2.08280 -0.102667 0.158703 0.162342 9.11941 6.43225 2.22399 -0.102667 -0.158703 0.162342 9.82164 6.43225 7.10821 0.102667 -0.158703 -0.162342 3.70985 2.01716 3.08971 -0.017558 -0.032920 0.001075 15.23120 2.01716 6.24250 0.017558 -0.032920 -0.001075 25.17901 6.01301 6.10130 0.017558 0.032920 -0.001075 13.65766 6.01301 2.94851 -0.017558 0.032920 0.001075 22.64252 3.19094 2.45491 -0.090205 0.029632 -0.051376 16.19416 3.19094 6.59489 0.090205 0.029632 0.051376 6.24635 4.83922 6.73609 0.090205 -0.029632 0.051376 12.69471 4.83922 2.59611 -0.090205 -0.029632 -0.051376 13.19409 -0.00000 7.65533 -0.248872 -0.000000 0.047679 5.74697 -0.00000 1.67688 0.248872 -0.000000 -0.047679 12.22479 -0.00000 8.93396 -0.050981 -0.000000 -0.196484 6.71627 -0.00000 0.39824 0.050981 -0.000000 0.196484 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5397651679 eV energy without entropy= -689.5397651679 energy(sigma->0) = -689.53976517 d Force = 0.2097638E-01[ 0.190E-01, 0.230E-01] d Energy = 0.2097375E-01 0.263E-05 d Force =-0.3169612E+01[-0.312E+01,-0.322E+01] d Ewald =-0.3054237E+01-0.115E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020974 1 .order -0.020123 -0.022047 -0.018198 (g-gl).g = 0.130E+00 g.g = 0.180E+00 gl.gl = 0.100E+00 g(Force) = 0.174E+00 g(Stress)= 0.528E-02 ortho =-0.124E-01 gamma = 1.29688 trial = 0.13467 opt step = 0.53867 (harmonic = 0.77142) maximal distance =0.06226058 next E = -689.581937 (d E = -0.06315) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.2006807E-01 (-0.2318453E+01) number of electron 560.0000036 magnetization augmentation part 35.0974992 magnetization free energy = -0.677264659376E+03 energy without entropy= -0.677264659376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.4659170E-01 (-0.5115484E-01) number of electron 560.0000036 magnetization augmentation part 35.0932562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1021 1.1021 free energy = -0.677311251076E+03 energy without entropy= -0.677311251076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5408 total energy-change (2. order) : 0.2509967E-02 (-0.1091203E-02) number of electron 560.0000036 magnetization augmentation part 35.0916271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4401 1.0387 1.8414 free energy = -0.677308741109E+03 energy without entropy= -0.677308741109E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.2080089E-03 (-0.6059614E-03) number of electron 560.0000036 magnetization augmentation part 35.0916271 magnetization free energy = -0.677308533100E+03 energy without entropy= -0.677308533100E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5943 2 -35.5943 3 -35.2171 4 -35.2171 5 -35.1106 6 -35.1106 7 -35.1106 8 -35.1106 9 -39.1119 10 -39.3636 11 -39.1043 12 -39.1043 13 -39.0985 14 -39.0985 15 -39.0985 16 -39.0985 17 -95.1648 18 -95.1647 19 -95.1648 20 -95.1647 21 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0.014182 15.23485 2.01613 6.24791 0.026628 0.037778 -0.014182 25.18575 6.00924 6.10421 0.026628 -0.037778 -0.014182 13.66065 6.00924 2.93946 -0.026628 -0.037778 0.014182 22.64697 3.19251 2.44763 0.011357 0.010185 -0.006825 16.19943 3.19251 6.59603 -0.011357 0.010185 0.006825 6.24853 4.83286 6.73974 -0.011357 -0.010185 0.006825 12.69606 4.83286 2.59134 0.011357 -0.010185 -0.006825 13.19572 -0.00000 7.66173 -0.031440 -0.000000 -0.015277 5.74887 -0.00000 1.66934 0.031440 -0.000000 0.015277 12.23458 -0.00000 8.93639 -0.065726 -0.000000 -0.037094 6.71001 -0.00000 0.39469 0.065726 -0.000000 0.037094 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.5685688864 eV energy without entropy= -689.5685688864 energy(sigma->0) = -689.56856889 d Force = 0.2825097E-01[-0.374E-03, 0.569E-01] d Energy = 0.2880372E-01-0.553E-03 d Force =-0.8941564E+01[-0.851E+01,-0.937E+01] d Ewald =-0.8575118E+01-0.366E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1586818E-01 (-0.6217138E+00) number of electron 560.0000039 magnetization augmentation part 35.0942739 magnetization free energy = -0.677324609285E+03 energy without entropy= -0.677324609285E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1290233E-01 (-0.1484170E-01) number of electron 560.0000039 magnetization augmentation part 35.0968647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0826 1.0826 free energy = -0.677337511615E+03 energy without entropy= -0.677337511615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.9440135E-03 (-0.3917677E-03) number of electron 560.0000039 magnetization augmentation part 35.0968647 magnetization free energy = -0.677336567601E+03 energy without entropy= -0.677336567601E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5924 2 -35.5924 3 -35.2133 4 -35.2133 5 -35.1100 6 -35.1100 7 -35.1100 8 -35.1100 9 -39.1136 10 -39.3424 11 -39.0934 12 -39.0933 13 -39.1032 14 -39.1032 15 -39.1032 16 -39.1032 17 -95.1651 18 -95.1650 19 -95.1651 20 -95.1650 21 -94.8947 22 -94.8947 23 -94.8947 24 -94.8947 25 -93.9218 26 -93.9218 27 -93.4918 28 -93.4918 29 -93.2325 30 -93.2325 31 -93.2325 32 -93.2325 33 -74.4462 34 -74.4462 35 -74.4462 36 -74.4462 37 -74.6496 38 -74.6497 39 -74.6496 40 -74.6497 41 -74.6644 42 -74.6644 43 -74.6644 44 -74.6644 45 -74.8166 46 -74.8165 47 -74.8166 48 -74.8165 49 -74.6676 50 -74.6676 51 -74.6676 52 -74.6676 53 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----------------------------------------------------------------------------------------------- -.984E-10 -.305E-10 0.619E-10 0.195E-12 -.117E-12 -.128E-12 -.346E-13 -.124E-13 0.000E+00 -.326E-10 -.368E-10 -.184E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.42434 -0.00000 3.87182 0.015326 -0.000000 -0.027917 5.52088 -0.00000 5.45807 -0.015326 -0.000000 0.027917 2.86213 -0.00000 8.82368 0.046010 -0.000000 -0.008369 16.08310 -0.00000 0.50621 -0.046010 -0.000000 0.008369 22.99567 4.91888 7.75380 -0.016294 -0.000920 0.029966 15.85281 4.91888 1.28712 0.016294 -0.000920 -0.029966 5.90118 3.10471 1.43160 0.016294 0.000920 -0.029966 13.04404 3.10471 7.89829 -0.016294 0.000920 0.029966 9.47261 -0.00000 4.66495 -0.000000 -0.000000 -0.000000 -0.00000 -0.00000 0.00000 -0.000000 -0.000000 -0.000000 4.49680 4.01179 4.73719 -0.000000 -0.000000 -0.000000 14.44843 4.01179 4.59270 -0.000000 -0.000000 -0.000000 19.68858 4.00626 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6.74080 -0.048926 0.000140 -0.010182 12.69597 4.83002 2.58910 0.048926 0.000140 0.010182 13.19548 -0.00000 7.66402 0.116172 -0.000000 -0.057236 5.74974 -0.00000 1.66587 -0.116172 -0.000000 0.057236 12.23801 -0.00000 8.93632 -0.067071 -0.000000 0.058007 6.70721 -0.00000 0.39358 0.067071 -0.000000 -0.058007 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6004741225 eV energy without entropy= -689.6004741225 energy(sigma->0) = -689.60047412 d Force = 0.3032188E-01[ 0.219E-01, 0.387E-01] d Energy = 0.3190524E-01-0.158E-02 d Force =-0.6768723E+01[-0.667E+01,-0.687E+01] d Ewald =-0.5615942E+01-0.115E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.031905 1 .order -0.030094 -0.038366 -0.021822 (g-gl).g = 0.161E+00 g.g = 0.183E+00 gl.gl = 0.180E+00 g(Force) = 0.181E+00 g(Stress)= 0.204E-02 ortho =-0.517E-02 gamma = 0.89752 trial = 0.21547 opt step = 0.49968 (harmonic = 0.49968) maximal distance =0.05439419 next E = -689.613054 (d E = -0.04449) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1124750E-01 (-0.1067000E+01) number of electron 560.0000036 magnetization augmentation part 35.0989076 magnetization free energy = -0.677326264116E+03 energy without entropy= -0.677326264116E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2050609E-01 (-0.2445417E-01) number of electron 560.0000036 magnetization augmentation part 35.1022580 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1197 1.1197 free energy = -0.677346770209E+03 energy without entropy= -0.677346770209E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5568 total energy-change (2. order) : 0.1626200E-02 (-0.7054782E-03) number of electron 560.0000036 magnetization augmentation part 35.1028161 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4306 1.0364 1.8248 free energy = -0.677345144009E+03 energy without entropy= -0.677345144009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.2639890E-03 (-0.3641432E-03) number of electron 560.0000036 magnetization augmentation part 35.1028161 magnetization free energy = -0.677344880020E+03 energy without entropy= -0.677344880020E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5899 2 -35.5899 3 -35.2099 4 -35.2099 5 -35.1221 6 -35.1221 7 -35.1221 8 -35.1221 9 -39.1298 10 -39.2842 11 -39.0618 12 -39.0618 13 -39.1115 14 -39.1115 15 -39.1115 16 -39.1115 17 -95.1627 18 -95.1627 19 -95.1627 20 -95.1627 21 -94.9036 22 -94.9036 23 -94.9036 24 -94.9036 25 -93.9059 26 -93.9059 27 -93.4682 28 -93.4682 29 -93.2404 30 -93.2404 31 -93.2404 32 -93.2404 33 -74.4654 34 -74.4654 35 -74.4654 36 -74.4654 37 -74.6459 38 -74.6459 39 -74.6459 40 -74.6459 41 -74.6941 42 -74.6941 43 -74.6941 44 -74.6941 45 -74.8389 46 -74.8389 47 -74.8389 48 -74.8389 49 -74.6430 50 -74.6430 51 -74.6430 52 -74.6430 53 -74.5235 54 -74.5236 55 -74.5235 56 -74.5236 57 -74.7212 58 -74.7212 59 -74.7212 60 -74.7212 61 -74.2430 62 -74.2430 63 -74.2430 64 -74.2430 65 -75.2151 66 -75.2151 67 -74.8927 68 -74.8927 69 -75.1192 70 -75.1192 71 -75.1192 72 -75.1192 73 -74.8852 74 -74.8852 75 -74.8852 76 -74.8852 77 -75.3393 78 -75.3393 79 -75.3393 80 -75.3393 81 -75.1445 82 -75.1445 83 -75.1445 84 -75.1445 85 -75.0285 86 -75.0285 87 -38.7025 88 -38.7025 89 -39.1055 90 -39.1055 91 -38.0612 92 -38.0612 93 -38.8974 94 -38.8974 95 -38.2114 96 -38.2113 97 -38.2114 98 -38.2113 99 -38.6076 100 -38.6076 101 -38.6076 102 -38.6076 103 -38.3175 104 -38.3177 105 -38.3175 106 -38.3177 107 -38.4857 108 -38.4857 109 -38.4857 110 -38.4857 111 -39.0505 112 -39.0504 113 -39.0505 114 -39.0504 115 -38.9009 116 -38.9010 117 -38.9009 118 -38.9010 119 -38.6388 120 -38.6388 121 -38.6388 122 -38.6388 123 -38.4668 124 -38.4668 125 -38.4668 126 -38.4668 127 -38.6462 128 -38.6462 129 -38.7418 130 -38.7418 E-fermi : -0.2733 XC(G=0): -8.5120 alpha+bet : -7.6820 Fermi energy: -0.2733304074 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3043 2.00000 2 -28.3043 2.00000 3 -27.9417 2.00000 4 -27.9417 2.00000 5 -27.8488 2.00000 6 -27.8488 2.00000 7 -27.8421 2.00000 8 -27.8421 2.00000 9 -23.6022 2.00000 10 -23.5938 2.00000 11 -23.5407 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4.36935 -0.140939 0.070456 0.109178 7.56438 2.75780 4.51486 -0.140939 -0.070456 0.109178 11.38167 2.75780 4.81348 0.140939 -0.070456 -0.109178 17.03046 2.74316 9.24896 0.162357 -0.054742 -0.161678 21.82077 2.74316 -0.21165 -0.162357 -0.054742 0.161678 11.86818 5.27808 -0.06613 -0.162357 0.054742 0.161678 7.07787 5.27808 9.39447 0.162357 0.054742 -0.161678 3.91721 -0.00000 2.47662 0.042516 0.000000 0.050863 15.02884 -0.00000 6.85172 -0.042516 0.000000 -0.050863 2.19287 -0.00000 5.68295 -0.025607 0.000000 0.027125 16.75318 -0.00000 3.64539 0.025607 0.000000 -0.027125 23.44845 6.22319 0.95577 0.006711 -0.000072 -0.012357 15.40278 6.22319 8.08154 -0.006711 -0.000072 0.012357 5.45020 1.79805 8.22706 -0.006711 0.000072 0.012357 13.49586 1.79805 1.10128 0.006711 0.000072 -0.012357 20.41249 3.84206 8.51892 -0.016190 0.091717 -0.101106 18.43874 3.84206 0.51839 0.016190 0.091717 0.101106 8.48616 4.17917 0.66390 0.016190 -0.091717 0.101106 10.45990 4.17917 8.66443 -0.016190 -0.091717 -0.101106 20.94370 4.16789 3.75888 -0.011409 -0.019878 -0.027201 17.90753 4.16789 5.27843 0.011409 -0.019878 0.027201 7.95494 3.85335 5.42395 0.011409 0.019878 0.027201 10.99111 3.85335 3.90439 -0.011409 0.019878 -0.027201 20.74732 5.05499 6.00351 -0.068719 0.020398 0.119997 18.10391 5.05499 3.03380 0.068719 0.020398 -0.119997 8.15132 2.96624 3.17932 0.068719 -0.020398 -0.119997 10.79473 2.96624 6.14902 -0.068719 -0.020398 0.119997 20.88991 6.58161 4.08807 -0.048871 0.016470 0.001944 17.96132 6.58161 4.94924 0.048871 0.016470 -0.001944 8.00873 1.43963 5.09475 0.048871 -0.016470 -0.001944 10.93733 1.43963 4.23359 -0.048871 -0.016470 0.001944 20.33196 1.43633 8.85315 0.042387 0.076169 -0.028514 18.51927 1.43633 0.18416 -0.042387 0.076169 0.028514 8.56668 6.58491 0.32967 -0.042387 -0.076169 0.028514 10.37937 6.58491 8.99866 0.042387 -0.076169 -0.028514 21.27741 2.97319 1.16161 0.094584 -0.066964 -0.089074 17.57382 2.97319 7.87570 -0.094584 -0.066964 0.089074 7.62124 5.04805 8.02121 -0.094584 0.066964 0.089074 11.32482 5.04805 1.30712 0.094584 0.066964 -0.089074 22.82164 5.34660 4.78328 -0.067949 -0.018172 -0.008120 16.02959 5.34660 4.25403 0.067949 -0.018172 0.008120 6.07700 2.67463 4.39954 0.067949 0.018172 0.008120 12.86906 2.67463 4.92880 -0.067949 0.018172 -0.008120 3.38232 2.67136 0.10395 0.096845 -0.003421 0.007601 15.56374 2.67136 9.22439 -0.096845 -0.003421 -0.007601 25.51633 5.34988 9.07888 -0.096845 0.003421 -0.007601 13.33491 5.34988 -0.04157 0.096845 0.003421 0.007601 0.83315 -0.00000 1.95648 -0.086672 0.000000 0.028441 18.11291 -0.00000 7.37186 0.086672 0.000000 -0.028441 10.00430 -0.00000 6.60955 -0.107243 0.000000 0.066134 8.94176 -0.00000 2.71879 0.107243 0.000000 -0.066134 3.63134 2.73001 6.10368 -0.031215 -0.118147 0.100555 15.31471 2.73001 3.22466 0.031215 -0.118147 -0.100555 25.26730 5.29123 3.07914 0.031215 0.118147 -0.100555 13.58393 5.29123 5.95817 -0.031215 0.118147 0.100555 20.43748 5.83754 1.45121 -0.064350 -0.067917 -0.017397 18.41375 5.83754 7.58610 0.064350 -0.067917 0.017397 8.46116 2.18370 7.73161 0.064350 0.067917 0.017397 10.48489 2.18370 1.59673 -0.064350 0.067917 -0.017397 19.69662 2.13456 6.15959 -0.041388 0.117796 -0.059705 19.15461 2.13456 2.87772 0.041388 0.117796 0.059705 9.20203 5.88668 3.02323 0.041388 -0.117796 0.059705 9.74403 5.88668 6.30511 -0.041388 -0.117796 -0.059705 3.59603 2.99350 3.19054 -0.089534 -0.027655 -0.073304 15.35002 2.99350 6.13780 0.089534 -0.027655 0.073304 25.30261 5.02774 5.99228 0.089534 0.027655 0.073304 13.54862 5.02774 3.04503 -0.089534 0.027655 -0.073304 12.25658 -0.00000 7.95973 -0.345296 0.000000 -0.141613 6.68947 -0.00000 1.36860 0.345296 0.000000 0.141613 1.81859 -0.00000 1.98112 0.030063 0.000000 0.038862 17.12747 -0.00000 7.34722 -0.030063 0.000000 -0.038862 0.56958 -0.00000 2.89514 -0.070354 0.000000 -0.131140 18.37648 -0.00000 6.43320 0.070354 0.000000 0.131140 10.91809 -0.00000 7.01260 -0.118354 0.000000 0.138678 8.02796 -0.00000 2.31573 0.118354 0.000000 -0.138678 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-0.049887 18.41219 1.93507 3.47827 -0.033248 0.024536 0.049887 8.45960 6.08617 3.62379 -0.033248 -0.024536 0.049887 10.48646 6.08617 5.70455 0.033248 -0.024536 -0.049887 19.87697 1.63564 6.98486 0.138713 -0.129806 0.183508 18.97426 1.63564 2.05245 -0.138713 -0.129806 -0.183508 9.02168 6.38559 2.19797 -0.138713 0.129806 -0.183508 9.92438 6.38559 7.13037 0.138713 0.129806 0.183508 3.70861 2.01620 3.07551 -0.028916 0.060765 0.028194 15.23744 2.01620 6.25283 0.028916 0.060765 -0.028194 25.19003 6.00503 6.10732 0.028916 -0.060765 -0.028194 13.66120 6.00503 2.93000 -0.028916 -0.060765 0.028194 22.64844 3.19496 2.44063 0.098351 -0.014699 0.034889 16.20279 3.19496 6.59668 -0.098351 -0.014699 -0.034889 6.25020 4.82627 6.74219 -0.098351 0.014699 -0.034889 12.69586 4.82627 2.58614 0.098351 0.014699 0.034889 13.19517 -0.00000 7.66704 0.326527 0.000000 -0.120793 5.75088 -0.00000 1.66130 -0.326527 0.000000 0.120793 12.24254 -0.00000 8.93623 -0.067979 0.000000 0.186718 6.70351 -0.00000 0.39211 0.067979 0.000000 -0.186718 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6133686815 eV energy without entropy= -689.6133686815 energy(sigma->0) = -689.61336868 d Force = 0.1168763E-01[-0.550E-02, 0.289E-01] d Energy = 0.1289456E-01-0.121E-02 d Force =-0.8615702E+01[-0.843E+01,-0.880E+01] d Ewald =-0.7089892E+01-0.153E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8073920E-02 (-0.6924169E+00) number of electron 560.0000034 magnetization augmentation part 35.0983976 magnetization free energy = -0.677353217929E+03 energy without entropy= -0.677353217929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.1357790E-01 (-0.1504158E-01) number of electron 560.0000034 magnetization augmentation part 35.1007886 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9763 0.9763 free energy = -0.677366795828E+03 energy without entropy= -0.677366795828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) : 0.7558691E-03 (-0.3579744E-03) number of electron 560.0000034 magnetization augmentation part 35.1007886 magnetization free energy = -0.677366039959E+03 energy without entropy= -0.677366039959E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5921 2 -35.5921 3 -35.2068 4 -35.2068 5 -35.1244 6 -35.1244 7 -35.1244 8 -35.1244 9 -39.1413 10 -39.2641 11 -39.0617 12 -39.0617 13 -39.1095 14 -39.1095 15 -39.1095 16 -39.1095 17 -95.1660 18 -95.1659 19 -95.1660 20 -95.1659 21 -94.9045 22 -94.9045 23 -94.9045 24 -94.9045 25 -93.9090 26 -93.9090 27 -93.4501 28 -93.4501 29 -93.2408 30 -93.2408 31 -93.2408 32 -93.2408 33 -74.4852 34 -74.4852 35 -74.4852 36 -74.4852 37 -74.6431 38 -74.6431 39 -74.6431 40 -74.6431 41 -74.6829 42 -74.6829 43 -74.6829 44 -74.6829 45 -74.8654 46 -74.8654 47 -74.8654 48 -74.8654 49 -74.6401 50 -74.6401 51 -74.6401 52 -74.6401 53 -74.5224 54 -74.5224 55 -74.5224 56 -74.5224 57 -74.7165 58 -74.7165 59 -74.7165 60 -74.7165 61 -74.2446 62 -74.2446 63 -74.2446 64 -74.2446 65 -75.1898 66 -75.1898 67 -74.9036 68 -74.9036 69 -75.1147 70 -75.1147 71 -75.1147 72 -75.1147 73 -74.8956 74 -74.8956 75 -74.8956 76 -74.8956 77 -75.3193 78 -75.3193 79 -75.3193 80 -75.3193 81 -75.1464 82 -75.1464 83 -75.1464 84 -75.1464 85 -75.0194 86 -75.0194 87 -38.6756 88 -38.6756 89 -39.0787 90 -39.0787 91 -38.0591 92 -38.0591 93 -38.9086 94 -38.9086 95 -38.2047 96 -38.2047 97 -38.2047 98 -38.2047 99 -38.6351 100 -38.6351 101 -38.6351 102 -38.6351 103 -38.3302 104 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5.34814 -0.04466 0.108102 -0.019925 -0.016914 0.83489 -0.00000 1.94902 -0.040311 0.000000 -0.009998 18.11348 -0.00000 7.37694 0.040311 0.000000 0.009998 10.00587 -0.00000 6.60478 -0.043015 0.000000 0.088889 8.94250 -0.00000 2.72118 0.043015 0.000000 -0.088889 3.63078 2.72616 6.10035 0.041215 -0.023353 0.124294 15.31759 2.72616 3.22561 -0.041215 -0.023353 -0.124294 25.27205 5.29321 3.07880 -0.041215 0.023353 -0.124294 13.58524 5.29321 5.95355 0.041215 0.023353 0.124294 20.44377 5.83782 1.44925 -0.047827 -0.071164 -0.055528 18.41352 5.83782 7.58310 0.047827 -0.071164 0.055528 8.45906 2.18154 7.72990 0.047827 0.071164 0.055528 10.48931 2.18154 1.59606 -0.047827 0.071164 -0.055528 19.70184 2.13377 6.16155 -0.017629 0.054332 0.055942 19.15545 2.13377 2.87080 0.017629 0.054332 -0.055942 9.20099 5.88560 3.01760 0.017629 -0.054332 -0.055942 9.74738 5.88560 6.30835 -0.017629 -0.054332 0.055942 3.59541 2.99337 3.18777 -0.033814 0.005811 -0.034909 15.35296 2.99337 6.13819 0.033814 0.005811 0.034909 25.30742 5.02600 5.99138 0.033814 -0.005811 0.034909 13.54987 5.02600 3.04096 -0.033814 -0.005811 -0.034909 12.25744 -0.00000 7.95948 -0.178180 0.000000 -0.103919 6.69093 -0.00000 1.36647 0.178180 0.000000 0.103919 1.82043 -0.00000 1.98695 -0.000178 0.000000 0.027756 17.12794 -0.00000 7.33901 0.000178 0.000000 -0.027756 0.55722 -0.00000 2.88252 -0.082156 0.000000 -0.087160 18.39115 -0.00000 6.44343 0.082156 0.000000 0.087160 10.91940 -0.00000 7.01068 -0.137574 0.000000 0.113337 8.02897 -0.00000 2.31528 0.137574 0.000000 -0.113337 9.38590 -0.00000 7.35630 0.169044 0.000000 -0.045850 9.56247 -0.00000 1.96966 -0.169044 0.000000 0.045850 4.23328 2.42693 6.85464 -0.068609 0.003671 -0.111264 14.71509 2.42693 2.47132 0.068609 0.003671 0.111264 24.66955 5.59244 2.32451 0.068609 -0.003671 0.111264 14.18774 5.59244 6.70784 -0.068609 -0.003671 -0.111264 3.08593 1.93556 5.85659 0.022348 0.010210 0.006221 15.86244 1.93556 3.46937 -0.022348 0.010210 -0.006221 25.81690 6.08381 3.32256 -0.022348 -0.010210 -0.006221 13.04039 6.08381 5.70978 0.022348 -0.010210 0.006221 21.30005 5.77037 0.96128 -0.018060 0.040309 0.099050 17.55724 5.77037 8.07107 0.018060 0.040309 -0.099050 7.60278 2.24900 8.21788 0.018060 -0.040309 -0.099050 11.34559 2.24900 1.10808 -0.018060 -0.040309 0.099050 20.68709 6.24491 2.31729 0.001609 0.064069 -0.066795 18.17020 6.24491 6.71506 -0.001609 0.064069 0.066795 8.21574 1.77446 6.86187 -0.001609 -0.064069 0.066795 10.73263 1.77446 2.46409 0.001609 -0.064069 -0.066795 20.43585 1.94301 5.54820 0.039584 0.021107 -0.047777 18.42144 1.94301 3.48415 -0.039584 0.021107 0.047777 8.46698 6.07636 3.63096 -0.039584 -0.021107 0.047777 10.48139 6.07636 5.69500 0.039584 -0.021107 -0.047777 19.90765 1.64375 6.99040 0.103555 -0.074767 0.077726 18.94964 1.64375 2.04194 -0.103555 -0.074767 -0.077726 8.99518 6.37562 2.18875 -0.103555 0.074767 -0.077726 9.95319 6.37562 7.13721 0.103555 0.074767 0.077726 3.70795 2.01706 3.07197 -0.028108 0.026964 0.026163 15.24042 2.01706 6.25399 0.028108 0.026964 -0.026163 25.19488 6.00230 6.10718 0.028108 -0.026964 -0.026163 13.66241 6.00230 2.92516 -0.028108 -0.026964 0.026163 22.65275 3.19599 2.43669 0.051312 -0.006611 0.009997 16.20454 3.19599 6.59565 -0.051312 -0.006611 -0.009997 6.25008 4.82338 6.74246 -0.051312 0.006611 -0.009997 12.69829 4.82338 2.58350 0.051312 0.006611 0.009997 13.20027 -0.00000 7.66722 0.176744 0.000000 -0.089068 5.74810 -0.00000 1.65873 -0.176744 0.000000 0.089068 12.24638 -0.00000 8.93783 -0.078699 0.000000 0.108829 6.70199 -0.00000 0.38813 0.078699 0.000000 -0.108829 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6369399475 eV energy without entropy= -689.6369399475 energy(sigma->0) = -689.63693995 d Force = 0.2179965E-01[ 0.158E-01, 0.278E-01] d Energy = 0.2357127E-01-0.177E-02 d Force =-0.3459210E+01[-0.330E+01,-0.362E+01] d Ewald =-0.2677157E+01-0.782E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.023571 1 .order -0.022230 -0.028113 -0.016346 (g-gl).g = 0.161E+00 g.g = 0.120E+00 gl.gl = 0.183E+00 g(Force) = 0.119E+00 g(Stress)= 0.580E-03 ortho =-0.189E-01 gamma = 0.87916 trial = 0.27231 opt step = 0.65056 (harmonic = 0.65056) maximal distance =0.06661505 next E = -689.646951 (d E = -0.03358) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1663690E-01 (-0.1316546E+01) number of electron 560.0000027 magnetization augmentation part 35.0920817 magnetization free energy = -0.677350158931E+03 energy without entropy= -0.677350158931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) :-0.2425353E-01 (-0.2754907E-01) number of electron 560.0000027 magnetization augmentation part 35.0961992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9946 0.9946 free energy = -0.677374412463E+03 energy without entropy= -0.677374412463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5504 total energy-change (2. order) : 0.1113044E-02 (-0.7314660E-03) number of electron 560.0000027 magnetization augmentation part 35.0956871 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 0.9491 2.0745 free energy = -0.677373299419E+03 energy without entropy= -0.677373299419E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.8590745E-04 (-0.5359103E-03) number of electron 560.0000027 magnetization augmentation part 35.0956871 magnetization free energy = -0.677373385327E+03 energy without entropy= -0.677373385327E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6041 2 -35.6041 3 -35.2001 4 -35.2001 5 -35.1264 6 -35.1264 7 -35.1264 8 -35.1264 9 -39.1657 10 -39.2265 11 -39.0717 12 -39.0717 13 -39.1002 14 -39.1002 15 -39.1002 16 -39.1002 17 -95.1649 18 -95.1649 19 -95.1649 20 -95.1649 21 -94.9172 22 -94.9172 23 -94.9172 24 -94.9172 25 -93.9152 26 -93.9152 27 -93.4154 28 -93.4154 29 -93.2468 30 -93.2468 31 -93.2468 32 -93.2468 33 -74.4673 34 -74.4673 35 -74.4673 36 -74.4673 37 -74.6325 38 -74.6325 39 -74.6325 40 -74.6325 41 -74.6740 42 -74.6740 43 -74.6740 44 -74.6740 45 -74.8981 46 -74.8981 47 -74.8981 48 -74.8981 49 -74.6378 50 -74.6379 51 -74.6378 52 -74.6379 53 -74.5443 54 -74.5443 55 -74.5443 56 -74.5443 57 -74.7182 58 -74.7182 59 -74.7182 60 -74.7182 61 -74.2616 62 -74.2616 63 -74.2616 64 -74.2616 65 -75.1392 66 -75.1392 67 -74.9173 68 -74.9173 69 -75.1070 70 -75.1070 71 -75.1070 72 -75.1070 73 -74.9276 74 -74.9276 75 -74.9276 76 -74.9276 77 -75.2906 78 -75.2906 79 -75.2906 80 -75.2906 81 -75.1528 82 -75.1528 83 -75.1528 84 -75.1528 85 -75.0106 86 -75.0106 87 -38.6225 88 -38.6225 89 -39.0486 90 -39.0486 91 -38.0620 92 -38.0620 93 -38.9377 94 -38.9377 95 -38.1978 96 -38.1978 97 -38.1978 98 -38.1978 99 -38.6497 100 -38.6496 101 -38.6497 102 -38.6496 103 -38.3558 104 -38.3560 105 -38.3558 106 -38.3560 107 -38.5592 108 -38.5593 109 -38.5592 110 -38.5593 111 -39.0162 112 -39.0161 113 -39.0162 114 -39.0161 115 -38.7216 116 -38.7217 117 -38.7216 118 -38.7217 119 -38.6685 120 -38.6685 121 -38.6685 122 -38.6685 123 -38.5114 124 -38.5114 125 -38.5114 126 -38.5114 127 -38.5247 128 -38.5247 129 -38.6752 130 -38.6752 E-fermi : -0.2733 XC(G=0): -8.5122 alpha+bet : -7.6827 Fermi energy: -0.2733007916 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3182 2.00000 2 -28.3182 2.00000 3 -27.9325 2.00000 4 -27.9324 2.00000 5 -27.8535 2.00000 6 -27.8534 2.00000 7 -27.8467 2.00000 8 -27.8466 2.00000 9 -23.6255 2.00000 10 -23.6168 2.00000 11 -23.5644 2.00000 12 -23.5614 2.00000 13 -23.2912 2.00000 14 -23.2852 2.00000 15 -23.2264 2.00000 16 -23.2217 2.00000 17 -20.0642 2.00000 18 -20.0386 2.00000 19 -19.9911 2.00000 20 -19.9717 2.00000 21 -19.9304 2.00000 22 -19.9094 2.00000 23 -19.8980 2.00000 24 -19.8877 2.00000 25 -19.8280 2.00000 26 -19.8258 2.00000 27 -19.7822 2.00000 28 -19.7669 2.00000 29 -19.7385 2.00000 30 -19.7199 2.00000 31 -19.7170 2.00000 32 -19.7062 2.00000 33 -19.6992 2.00000 34 -19.6942 2.00000 35 -19.6660 2.00000 36 -19.6606 2.00000 37 -19.4747 2.00000 38 -19.4343 2.00000 39 -19.4105 2.00000 40 -19.3939 2.00000 41 -19.3734 2.00000 42 -19.3630 2.00000 43 -19.3411 2.00000 44 -19.3404 2.00000 45 -19.3175 2.00000 46 -19.3125 2.00000 47 -19.2711 2.00000 48 -19.2604 2.00000 49 -19.2451 2.00000 50 -19.2172 2.00000 51 -19.1304 2.00000 52 -19.1083 2.00000 53 -19.1080 2.00000 54 -19.1067 2.00000 55 -19.0597 2.00000 56 -19.0567 2.00000 57 -19.0540 2.00000 58 -19.0515 2.00000 59 -19.0279 2.00000 60 -18.9950 2.00000 61 -18.9602 2.00000 62 -18.9186 2.00000 63 -13.5757 2.00000 64 -13.5744 2.00000 65 -13.0039 2.00000 66 -12.9986 2.00000 67 -12.9635 2.00000 68 -12.9618 2.00000 69 -12.8548 2.00000 70 -12.8506 2.00000 71 -11.8204 2.00000 72 -11.8202 2.00000 73 -11.8137 2.00000 74 -11.8122 2.00000 75 -11.7931 2.00000 76 -11.7929 2.00000 77 -11.4646 2.00000 78 -11.4610 2.00000 79 -11.4432 2.00000 80 -11.4388 2.00000 81 -11.4339 2.00000 82 -11.4288 2.00000 83 -11.4186 2.00000 84 -11.4180 2.00000 85 -11.3930 2.00000 86 -11.3904 2.00000 87 -11.3651 2.00000 88 -11.3607 2.00000 89 -11.3393 2.00000 90 -11.3355 2.00000 91 -11.3347 2.00000 92 -11.3347 2.00000 93 -11.3226 2.00000 94 -11.3206 2.00000 95 -9.6373 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2.00000 146 -6.1243 2.00000 147 -5.9330 2.00000 148 -5.8919 2.00000 149 -5.5114 2.00000 150 -5.4694 2.00000 151 -5.3366 2.00000 152 -5.3071 2.00000 153 -5.0929 2.00000 154 -5.0452 2.00000 155 -5.0226 2.00000 156 -4.9844 2.00000 157 -4.9792 2.00000 158 -4.8331 2.00000 159 -4.7483 2.00000 160 -4.7030 2.00000 161 -4.6630 2.00000 162 -4.5908 2.00000 163 -4.5457 2.00000 164 -4.5288 2.00000 165 -4.4963 2.00000 166 -4.4622 2.00000 167 -4.3070 2.00000 168 -4.2992 2.00000 169 -3.9707 2.00000 170 -3.8977 2.00000 171 -3.8578 2.00000 172 -3.8111 2.00000 173 -3.7667 2.00000 174 -3.7479 2.00000 175 -3.7010 2.00000 176 -3.6604 2.00000 177 -3.6504 2.00000 178 -3.6288 2.00000 179 -3.5958 2.00000 180 -3.5416 2.00000 181 -3.4730 2.00000 182 -3.4686 2.00000 183 -3.4358 2.00000 184 -3.4193 2.00000 185 -3.3729 2.00000 186 -3.3694 2.00000 187 -3.3583 2.00000 188 -3.3165 2.00000 189 -3.2920 2.00000 190 -3.2779 2.00000 191 -3.2297 2.00000 192 -3.1622 2.00000 193 -3.1465 2.00000 194 -3.1314 2.00000 195 -3.0916 2.00000 196 -3.0213 2.00000 197 -3.0167 2.00000 198 -2.9994 2.00000 199 -2.9738 2.00000 200 -2.9504 2.00000 201 -2.9270 2.00000 202 -2.8594 2.00000 203 -2.7976 2.00000 204 -2.7869 2.00000 205 -2.7821 2.00000 206 -2.7554 2.00000 207 -2.7223 2.00000 208 -2.7131 2.00000 209 -2.5721 2.00000 210 -2.5508 2.00000 211 -2.4486 2.00000 212 -2.4191 2.00000 213 -2.4163 2.00000 214 -2.4097 2.00000 215 -2.3415 2.00000 216 -2.3178 2.00000 217 -2.3124 2.00000 218 -2.2650 2.00000 219 -2.2319 2.00000 220 -2.1659 2.00000 221 -2.1269 2.00000 222 -2.0896 2.00000 223 -2.0818 2.00000 224 -1.9878 2.00000 225 -1.9520 2.00000 226 -1.9489 2.00000 227 -1.9337 2.00000 228 -1.8994 2.00000 229 -1.7272 2.00000 230 -1.7181 2.00000 231 -1.7010 2.00000 232 -1.6883 2.00000 233 -1.6610 2.00000 234 -1.6479 2.00000 235 -1.5344 2.00000 236 -1.5161 2.00000 237 -1.4722 2.00000 238 -1.4527 2.00000 239 -1.4430 2.00000 240 -1.3671 2.00000 241 -1.3629 2.00000 242 -1.3454 2.00000 243 -1.3425 2.00000 244 -1.3318 2.00000 245 -1.3264 2.00000 246 -1.2846 2.00000 247 -1.2615 2.00000 248 -1.2581 2.00000 249 -1.2239 2.00000 250 -1.2151 2.00000 251 -1.1794 2.00000 252 -1.1739 2.00000 253 -1.1359 2.00000 254 -1.1223 2.00000 255 -1.1135 2.00000 256 -1.1067 2.00000 257 -1.0899 2.00000 258 -1.0818 2.00000 259 -1.0725 2.00000 260 -1.0601 2.00000 261 -1.0407 2.00000 262 -1.0324 2.00000 263 -1.0097 2.00000 264 -1.0082 2.00000 265 -1.0018 2.00000 266 -0.9964 2.00000 267 -0.9388 2.00000 268 -0.9201 2.00000 269 -0.9155 2.00000 270 -0.9070 2.00000 271 -0.8584 2.00000 272 -0.8449 2.00000 273 -0.8406 2.00000 274 -0.8391 2.00000 275 -0.7713 2.00000 276 -0.7509 2.00000 277 -0.7305 2.00000 278 -0.7156 2.00000 279 -0.5232 2.00000 280 -0.5145 2.00000 281 4.4363 0.00000 282 5.5772 0.00000 283 5.7538 0.00000 284 6.1001 0.00000 285 6.1825 0.00000 286 6.3316 0.00000 287 6.4180 0.00000 288 6.4226 0.00000 289 6.6018 0.00000 290 6.7182 0.00000 291 6.7697 0.00000 292 6.8775 0.00000 293 6.9315 0.00000 294 6.9435 0.00000 295 7.0805 0.00000 296 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.9863154E-03 (-0.9780290E+00) number of electron 560.0000021 magnetization augmentation part 35.0899278 magnetization free energy = -0.677374285735E+03 energy without entropy= -0.677374285735E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.2030655E-01 (-0.2289193E-01) number of electron 560.0000021 magnetization augmentation part 35.0899840 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1562 1.1562 free energy = -0.677394592287E+03 energy without entropy= -0.677394592287E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5216 total energy-change (2. order) : 0.1867807E-02 (-0.5980591E-03) number of electron 560.0000021 magnetization augmentation part 35.0892078 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 1.0162 1.8922 free energy = -0.677392724481E+03 energy without entropy= -0.677392724481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4992 total energy-change (2. order) : 0.1397187E-03 (-0.3260909E-03) number of electron 560.0000021 magnetization augmentation part 35.0892078 magnetization free energy = -0.677392584762E+03 energy without entropy= -0.677392584762E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6071 2 -35.6071 3 -35.1925 4 -35.1925 5 -35.1147 6 -35.1147 7 -35.1147 8 -35.1147 9 -39.1332 10 -39.2436 11 -39.0918 12 -39.0918 13 -39.1052 14 -39.1052 15 -39.1052 16 -39.1052 17 -95.1782 18 -95.1782 19 -95.1782 20 -95.1782 21 -94.9109 22 -94.9109 23 -94.9109 24 -94.9109 25 -93.9213 26 -93.9213 27 -93.4196 28 -93.4196 29 -93.2290 30 -93.2290 31 -93.2290 32 -93.2290 33 -74.4809 34 -74.4809 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3.19854 2.42421 -0.018665 0.011926 -0.034284 16.21202 3.19854 6.59159 0.018665 0.011926 0.034284 6.25078 4.81564 6.74247 0.018665 -0.011926 0.034284 12.70656 4.81564 2.57509 -0.018665 -0.011926 -0.034284 13.21478 -0.00000 7.66519 -0.162829 0.000000 -0.006560 5.74256 -0.00000 1.65237 0.162829 0.000000 0.006560 12.25632 -0.00000 8.94012 -0.092061 0.000000 -0.122876 6.70101 -0.00000 0.37745 0.092061 0.000000 0.122876 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6671469592 eV energy without entropy= -689.6671469592 energy(sigma->0) = -689.66714696 d Force = 0.1610518E-01[-0.485E-02, 0.371E-01] d Energy = 0.2009520E-01-0.399E-02 d Force =-0.3925178E+01[-0.379E+01,-0.406E+01] d Ewald =-0.3056419E+01-0.869E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.020095 1 .order -0.017071 -0.038185 0.004042 (g-gl).g = 0.108E+00 g.g = 0.133E+00 gl.gl = 0.120E+00 g(Force) = 0.132E+00 g(Stress)= 0.144E-02 ortho =-0.258E-01 gamma = 0.90258 trial = 0.34796 opt step = 0.31465 (harmonic = 0.31465) maximal distance =0.02963027 next E = -689.664317 (d E = -0.01726) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) : 0.2302989E-03 (-0.8829051E-02) number of electron 560.0000021 magnetization augmentation part 35.0902297 magnetization free energy = -0.677392494182E+03 energy without entropy= -0.677392494182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3936 total energy-change (2. order) :-0.1437317E-03 (-0.1859461E-03) number of electron 560.0000021 magnetization augmentation part 35.0902297 magnetization free energy = -0.677392637914E+03 energy without entropy= -0.677392637914E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6074 2 -35.6074 3 -35.1909 4 -35.1909 5 -35.1121 6 -35.1121 7 -35.1121 8 -35.1121 9 -39.1314 10 -39.2441 11 -39.0942 12 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8.0933 0.00000 324 8.1540 0.00000 325 8.2004 0.00000 326 8.2230 0.00000 327 8.2304 0.00000 328 8.2680 0.00000 329 8.3468 0.00000 330 8.3666 0.00000 331 8.4173 0.00000 332 8.4271 0.00000 333 8.4646 0.00000 334 8.4758 0.00000 335 8.4795 0.00000 336 8.5118 0.00000 337 8.5577 0.00000 338 8.5669 0.00000 339 8.6370 0.00000 340 8.6457 0.00000 341 8.6502 0.00000 342 8.6859 0.00000 343 8.7353 0.00000 344 8.7358 0.00000 345 8.7780 0.00000 346 8.8176 0.00000 347 8.8262 0.00000 348 8.8495 0.00000 349 8.8867 0.00000 350 8.9431 0.00000 351 8.9839 0.00000 352 9.0300 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.3216 2.00000 2 -28.3216 2.00000 3 -27.9233 2.00000 4 -27.9233 2.00000 5 -27.8395 2.00000 6 -27.8395 2.00000 7 -27.8327 2.00000 8 -27.8326 2.00000 9 -23.6209 2.00000 10 -23.6140 2.00000 11 -23.5624 2.00000 12 -23.5581 2.00000 13 -23.2987 2.00000 14 -23.2917 2.00000 15 -23.2312 2.00000 16 -23.2274 2.00000 17 -20.0455 2.00000 18 -20.0226 2.00000 19 -19.9710 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-12.27450 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1126.00210 1126.00210 1126.00210 Ewald -5163.79746 -8250.38970 -7060.77155 -0.00000 0.00000 446.99421 Hartree 6049.50967 3983.87259 4440.62405 -0.00004 0.00003 320.03262 E(xc) -2508.60141 -2513.47501 -2509.24801 0.00017 0.00003 1.15846 Local -9144.84004 -4214.30090 -5623.27715 0.00228 -0.00003 -750.61041 n-local -683.59095 -693.34337 -681.92020 0.00263 -0.00253 -2.26080 augment 157.23191 171.06185 154.93121 -0.00141 0.00020 -0.23641 Kinetic 10182.87053 10404.64904 10167.32710 0.06614 -0.00015 -15.67442 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.94170 -15.01124 -13.79080 -0.00000 0.00000 0.44241 ------------------------------------------------------------------------------------- Total 0.84265 -0.93464 -0.12326 0.00000 0.00000 -0.15433 in kB 0.88038 -0.97649 -0.12878 0.00000 0.00000 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7.15090 0.017677 -0.018966 -0.125181 3.70639 2.01874 3.06319 -0.024642 -0.027370 0.020416 15.25039 2.01874 6.25486 0.024642 -0.027370 -0.020416 25.21123 5.99568 6.10419 0.024642 0.027370 -0.020416 13.66723 5.99568 2.91252 -0.024642 0.027370 0.020416 22.66693 3.19843 2.42488 -0.016949 0.011555 -0.034676 16.21154 3.19843 6.59184 0.016949 0.011555 0.034676 6.25070 4.81599 6.74251 0.016949 -0.011555 0.034676 12.70609 4.81599 2.57554 -0.016949 -0.011555 -0.034676 13.21407 -0.00000 7.66541 -0.150633 0.000000 -0.009565 5.74272 -0.00000 1.65264 0.150633 0.000000 0.009565 12.25588 -0.00000 8.94011 -0.091878 0.000000 -0.109551 6.70090 -0.00000 0.37794 0.091878 0.000000 0.109551 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6671339650 eV energy without entropy= -689.6671339650 energy(sigma->0) = -689.66713396 d Force = 0.1328038E-03[-0.198E-03, 0.464E-03] d Energy =-0.1299425E-04 0.146E-03 d Force = 0.3640198E+00[ 0.365E+00, 0.363E+00] d Ewald = 0.2808385E+00 0.832E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.1015675E-01 (-0.1931796E+00) number of electron 560.0000016 magnetization augmentation part 35.0959468 magnetization free energy = -0.677402650931E+03 energy without entropy= -0.677402650931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.3434273E-02 (-0.4640631E-02) number of electron 560.0000016 magnetization augmentation part 35.0963289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0671 1.0671 free energy = -0.677406085204E+03 energy without entropy= -0.677406085204E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4448 total energy-change (2. order) : 0.4921185E-03 (-0.1689871E-03) number of electron 560.0000016 magnetization augmentation part 35.0963289 magnetization free energy = -0.677405593086E+03 energy without entropy= -0.677405593086E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6057 2 -35.6057 3 -35.1938 4 -35.1938 5 -35.1135 6 -35.1135 7 -35.1135 8 -35.1135 9 -39.1287 10 -39.2429 11 -39.0873 12 -39.0873 13 -39.1067 14 -39.1067 15 -39.1067 16 -39.1067 17 -95.1805 18 -95.1805 19 -95.1805 20 -95.1805 21 -94.9064 22 -94.9064 23 -94.9064 24 -94.9064 25 -93.9168 26 -93.9168 27 -93.4219 28 -93.4219 29 -93.2282 30 -93.2282 31 -93.2282 32 -93.2282 33 -74.4767 34 -74.4767 35 -74.4767 36 -74.4767 37 -74.6745 38 -74.6745 39 -74.6745 40 -74.6745 41 -74.6844 42 -74.6844 43 -74.6844 44 -74.6844 45 -74.8513 46 -74.8513 47 -74.8513 48 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----------------------------------------------------------------------------------------------- -.251E-09 -.206E-09 -.117E-11 0.339E-12 0.166E-12 -.185E-12 -.711E-14 0.000E+00 0.178E-13 0.234E-10 0.516E-10 0.205E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.44662 -0.00000 3.87299 0.021665 0.000000 -0.031693 5.51338 -0.00000 5.44333 -0.021665 0.000000 0.031693 2.84867 -0.00000 8.82016 0.049102 0.000000 -0.004966 16.11133 -0.00000 0.49616 -0.049102 0.000000 0.004966 23.02988 4.90760 7.73222 -0.024079 0.000704 0.029115 15.85594 4.90760 1.28128 0.024079 0.000704 -0.029115 5.89303 3.10525 1.43269 0.024079 -0.000704 -0.029115 13.06698 3.10525 7.88363 -0.024079 -0.000704 0.029115 9.48000 -0.00000 4.65816 -0.000000 0.000000 0.000000 -0.00000 -0.00000 0.00000 -0.000000 0.000000 0.000000 4.49855 4.00642 4.73386 -0.000000 0.000000 0.000000 14.46146 4.00642 4.58246 -0.000000 0.000000 0.000000 19.71869 4.00917 2.10425 0.028114 0.003712 -0.024177 19.16713 4.00917 6.90926 -0.028114 0.003712 0.024177 9.20422 4.00368 7.06066 -0.028114 -0.003712 0.024177 9.75578 4.00368 2.25565 0.028114 -0.003712 -0.024177 21.35502 5.25588 4.65452 -0.013252 0.050964 -0.004711 17.53080 5.25588 4.35899 0.013252 0.050964 0.004711 7.56789 2.75697 4.51039 0.013252 -0.050964 0.004711 11.39211 2.75697 4.80592 -0.013252 -0.050964 -0.004711 17.04585 2.75217 9.24792 -0.018017 -0.004687 -0.047677 21.83996 2.75217 -0.23441 0.018017 -0.004687 0.047677 11.87706 5.26068 -0.08301 0.018017 0.004687 0.047677 7.08295 5.26068 9.39932 -0.018017 0.004687 -0.047677 3.91896 -0.00000 2.46640 0.051866 0.000000 0.063749 15.04105 -0.00000 6.84992 -0.051866 0.000000 -0.063749 2.19914 -0.00000 5.68693 -0.016292 0.000000 0.016188 16.76086 -0.00000 3.62938 0.016292 0.000000 -0.016188 23.48445 6.21245 0.93796 -0.024834 0.010099 -0.010230 15.40137 6.21245 8.07555 0.024834 0.010099 0.010230 5.43846 1.80040 8.22695 0.024834 -0.010099 0.010230 13.52154 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0.027032 20.73278 6.24213 2.30089 -0.065707 0.051924 -0.062885 18.15304 6.24213 6.71262 0.065707 0.051924 0.062885 8.19013 1.77072 6.86402 0.065707 -0.051924 0.062885 10.76987 1.77072 2.45229 -0.065707 -0.051924 -0.062885 20.43298 1.96526 5.51654 -0.010698 0.022604 0.033371 18.45283 1.96526 3.49697 0.010698 0.022604 -0.033371 8.48993 6.04759 3.64837 0.010698 -0.022604 -0.033371 10.47008 6.04759 5.66794 -0.010698 -0.022604 0.033371 19.99771 1.66613 6.99823 0.062957 -0.063294 0.011047 18.88811 1.66613 2.01527 -0.062957 -0.063294 -0.011047 8.92520 6.34672 2.16668 -0.062957 0.063294 -0.011047 10.03480 6.34672 7.14964 0.062957 0.063294 0.011047 3.70615 2.01817 3.06238 -0.021760 0.008745 0.028760 15.25385 2.01817 6.25393 0.021760 0.008745 -0.028760 25.21676 5.99468 6.10253 0.021760 -0.008745 -0.028760 13.66906 5.99468 2.91098 -0.021760 -0.008745 0.028760 22.67119 3.19851 2.42215 0.022533 0.006677 -0.011438 16.21462 3.19851 6.59136 -0.022533 0.006677 0.011438 6.25172 4.81434 6.74276 -0.022533 -0.006677 0.011438 12.70829 4.81434 2.57355 0.022533 -0.006677 -0.011438 13.21462 -0.00000 7.66433 -0.017050 0.000000 -0.032081 5.74538 -0.00000 1.65199 0.017050 0.000000 0.032081 12.25660 -0.00000 8.93794 -0.071895 0.000000 -0.045463 6.70340 -0.00000 0.37837 0.071895 0.000000 0.045463 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6807804945 eV energy without entropy= -689.6807804945 energy(sigma->0) = -689.68078049 d Force = 0.1316659E-01[ 0.568E-02, 0.207E-01] d Energy = 0.1364653E-01-0.480E-03 d Force =-0.4132893E+01[-0.415E+01,-0.411E+01] d Ewald =-0.3405654E+01-0.727E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013647 1 .order -0.013672 -0.021037 -0.006308 (g-gl).g = 0.325E-01 g.g = 0.597E-01 gl.gl = 0.133E+00 g(Force) = 0.591E-01 g(Stress)= 0.611E-03 ortho = 0.807E-02 gamma = 0.24392 trial = 0.34130 opt step = 0.48746 (harmonic = 0.48746) maximal distance =0.01161262 next E = -689.682157 (d E = -0.01502) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4608 total energy-change (2. order) :-0.1231230E-03 (-0.3428368E-01) number of electron 560.0000013 magnetization augmentation part 35.0985446 magnetization free energy = -0.677406208327E+03 energy without entropy= -0.677406208327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5120 total energy-change (2. order) :-0.4326987E-03 (-0.7188481E-03) number of electron 560.0000013 magnetization augmentation part 35.0985446 magnetization free energy = -0.677406641026E+03 energy without entropy= -0.677406641026E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6045 2 -35.6045 3 -35.1959 4 -35.1959 5 -35.1148 6 -35.1148 7 -35.1148 8 -35.1148 9 -39.1271 10 -39.2407 11 -39.0834 12 -39.0834 13 -39.1067 14 -39.1067 15 -39.1067 16 -39.1067 17 -95.1822 18 -95.1822 19 -95.1822 20 -95.1822 21 -94.9033 22 -94.9033 23 -94.9033 24 -94.9033 25 -93.9151 26 -93.9151 27 -93.4232 28 -93.4232 29 -93.2273 30 -93.2273 31 -93.2273 32 -93.2273 33 -74.4716 34 -74.4716 35 -74.4716 36 -74.4716 37 -74.6766 38 -74.6766 39 -74.6766 40 -74.6766 41 -74.6942 42 -74.6942 43 -74.6942 44 -74.6942 45 -74.8476 46 -74.8476 47 -74.8476 48 -74.8476 49 -74.6575 50 -74.6575 51 -74.6575 52 -74.6575 53 -74.5286 54 -74.5286 55 -74.5286 56 -74.5286 57 -74.7534 58 -74.7534 59 -74.7534 60 -74.7534 61 -74.2282 62 -74.2282 63 -74.2282 64 -74.2282 65 -75.1368 66 -75.1368 67 -74.9268 68 -74.9268 69 -75.1122 70 -75.1122 71 -75.1122 72 -75.1122 73 -74.9341 74 -74.9341 75 -74.9341 76 -74.9341 77 -75.2934 78 -75.2934 79 -75.2934 80 -75.2934 81 -75.1575 82 -75.1575 83 -75.1575 84 -75.1575 85 -74.9867 86 -74.9867 87 -38.6316 88 -38.6316 89 -39.0139 90 -39.0139 91 -38.1201 92 -38.1201 93 -38.9641 94 -38.9641 95 -38.2565 96 -38.2564 97 -38.2565 98 -38.2564 99 -38.5824 100 -38.5823 101 -38.5824 102 -38.5823 103 -38.3883 104 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2.01793 6.25354 0.020362 0.023283 -0.032239 25.21912 5.99424 6.10182 0.020362 -0.023283 -0.032239 13.66984 5.99424 2.91031 -0.020362 -0.023283 0.032239 22.67302 3.19854 2.42098 0.038676 0.005106 -0.002291 16.21595 3.19854 6.59115 -0.038676 0.005106 0.002291 6.25215 4.81363 6.74287 -0.038676 -0.005106 0.002291 12.70923 4.81363 2.57270 0.038676 -0.005106 -0.002291 13.21486 -0.00000 7.66387 0.038623 0.000000 -0.041787 5.74652 -0.00000 1.65171 -0.038623 0.000000 0.041787 12.25691 -0.00000 8.93701 -0.062599 0.000000 -0.020948 6.70447 -0.00000 0.37856 0.062599 0.000000 0.020948 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6821125757 eV energy without entropy= -689.6821125757 energy(sigma->0) = -689.68211258 d Force = 0.1150549E-02[-0.131E-03, 0.243E-02] d Energy = 0.1332081E-02-0.182E-03 d Force =-0.1781785E+01[-0.179E+01,-0.178E+01] d Ewald =-0.1468905E+01-0.313E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.1075082E-01 (-0.1325808E+00) number of electron 560.0000009 magnetization augmentation part 35.1040312 magnetization free energy = -0.677416959143E+03 energy without entropy= -0.677416959143E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1919034E-02 (-0.3031707E-02) number of electron 560.0000009 magnetization augmentation part 35.0987243 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1034 1.1034 free energy = -0.677418878177E+03 energy without entropy= -0.677418878177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.4584397E-03 (-0.1066073E-03) number of electron 560.0000009 magnetization augmentation part 35.0987243 magnetization free energy = -0.677418419737E+03 energy without entropy= -0.677418419737E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6086 2 -35.6086 3 -35.2004 4 -35.2004 5 -35.1162 6 -35.1162 7 -35.1162 8 -35.1162 9 -39.1396 10 -39.2413 11 -39.0811 12 -39.0811 13 -39.1074 14 -39.1074 15 -39.1074 16 -39.1074 17 -95.1873 18 -95.1873 19 -95.1873 20 -95.1873 21 -94.8984 22 -94.8984 23 -94.8984 24 -94.8984 25 -93.9165 26 -93.9165 27 -93.4191 28 -93.4191 29 -93.2330 30 -93.2330 31 -93.2330 32 -93.2330 33 -74.4588 34 -74.4588 35 -74.4588 36 -74.4588 37 -74.6710 38 -74.6710 39 -74.6710 40 -74.6710 41 -74.6891 42 -74.6891 43 -74.6891 44 -74.6891 45 -74.8598 46 -74.8598 47 -74.8598 48 -74.8598 49 -74.6554 50 -74.6554 51 -74.6554 52 -74.6554 53 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alpha+bet : -7.6813 Fermi energy: -0.1657170069 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -28.3227 2.00000 2 -28.3227 2.00000 3 -27.9325 2.00000 4 -27.9324 2.00000 5 -27.8435 2.00000 6 -27.8434 2.00000 7 -27.8366 2.00000 8 -27.8365 2.00000 9 -23.6019 2.00000 10 -23.5934 2.00000 11 -23.5415 2.00000 12 -23.5387 2.00000 13 -23.3140 2.00000 14 -23.3081 2.00000 15 -23.2490 2.00000 16 -23.2444 2.00000 17 -20.0759 2.00000 18 -20.0523 2.00000 19 -20.0112 2.00000 20 -19.9935 2.00000 21 -19.9372 2.00000 22 -19.9109 2.00000 23 -19.9069 2.00000 24 -19.9029 2.00000 25 -19.8269 2.00000 26 -19.8248 2.00000 27 -19.7843 2.00000 28 -19.7687 2.00000 29 -19.7449 2.00000 30 -19.7237 2.00000 31 -19.7219 2.00000 32 -19.7092 2.00000 33 -19.7067 2.00000 34 -19.6973 2.00000 35 -19.6684 2.00000 36 -19.6633 2.00000 37 -19.4612 2.00000 38 -19.4208 2.00000 39 -19.4081 2.00000 40 -19.4054 2.00000 41 -19.3726 2.00000 42 -19.3684 2.00000 43 -19.3592 2.00000 44 -19.3591 2.00000 45 -19.3349 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2.10184 0.006921 -0.014659 -0.045125 19.17478 4.00860 6.90800 -0.006921 -0.014659 0.045125 9.20652 4.00111 7.06044 -0.006921 0.014659 0.045125 9.76266 4.00111 2.25428 0.006921 0.014659 -0.045125 21.36581 5.25416 4.65341 0.015247 -0.000958 -0.015675 17.53989 5.25416 4.35642 -0.015247 -0.000958 0.015675 7.57163 2.75555 4.50887 -0.015247 0.000958 0.015675 11.39755 2.75555 4.80586 0.015247 0.000958 -0.015675 17.05284 2.75141 9.24615 0.018247 0.011241 -0.023002 21.85286 2.75141 -0.23631 -0.018247 0.011241 0.023002 11.88460 5.25830 -0.08387 -0.018247 -0.011241 0.023002 7.08459 5.25830 9.39859 0.018247 -0.011241 -0.023002 3.92282 -0.00000 2.46771 0.042551 0.000000 0.062989 15.04637 -0.00000 6.84702 -0.042551 0.000000 -0.062989 2.19971 -0.00000 5.68812 -0.013262 0.000000 0.017169 16.76948 -0.00000 3.62661 0.013262 -0.000000 -0.017169 23.49719 6.21002 0.93477 -0.022955 0.008016 -0.004873 15.40852 6.21002 8.07507 0.022955 0.008016 0.004873 5.44026 1.79969 8.22751 0.022955 -0.008016 0.004873 13.52893 1.79969 1.08721 -0.022955 -0.008016 -0.004873 20.44064 3.85563 8.49503 0.000892 0.058298 -0.006411 18.46506 3.85563 0.51480 -0.000892 0.058298 0.006411 8.49681 4.15408 0.66725 -0.000892 -0.058298 0.006411 10.47238 4.15408 8.64748 0.000892 -0.058298 -0.006411 20.97682 4.15619 3.74183 0.017509 0.029480 0.037358 17.92888 4.15619 5.26800 -0.017509 0.029480 -0.037358 7.96062 3.85352 5.42045 -0.017509 -0.029480 -0.037358 11.00857 3.85352 3.89428 0.017509 -0.029480 0.037358 20.77091 5.04458 5.98807 0.018385 0.047946 -0.028947 18.13479 5.04458 3.02177 -0.018385 0.047946 0.028947 8.16654 2.96513 3.17421 -0.018385 -0.047946 0.028947 10.80265 2.96513 6.14051 0.018385 -0.047946 -0.028947 20.92167 6.57189 4.07236 -0.002407 -0.012821 -0.001415 17.98403 6.57189 4.93747 0.002407 -0.012821 0.001415 8.01577 1.43782 5.08992 0.002407 0.012821 0.001415 10.95342 1.43782 4.22481 -0.002407 0.012821 -0.001415 20.35369 1.45209 8.81417 -0.003566 -0.040088 -0.023020 18.55201 1.45209 0.19566 0.003566 -0.040088 0.023020 8.58375 6.55762 0.34811 0.003566 0.040088 0.023020 10.38544 6.55762 8.96662 -0.003566 0.040088 -0.023020 21.31345 2.97382 1.13450 0.008302 -0.027522 0.019499 17.59225 2.97382 7.87534 -0.008302 -0.027522 -0.019499 7.62399 5.03589 8.02778 -0.008302 0.027522 -0.019499 11.34519 5.03589 1.28694 0.008302 0.027522 0.019499 22.85248 5.33390 4.77299 -0.071352 0.002236 -0.009358 16.05322 5.33390 4.23684 0.071352 0.002236 0.009358 6.08496 2.67581 4.38929 0.071352 -0.002236 0.009358 12.88423 2.67581 4.92544 -0.071352 -0.002236 -0.009358 3.38397 2.67333 0.09276 0.055632 0.008271 -0.000509 15.58522 2.67333 9.22197 -0.055632 0.008271 0.000509 25.55348 5.33638 9.06952 -0.055632 -0.008271 0.000509 13.35222 5.33638 -0.05969 0.055632 -0.008271 -0.000509 0.84031 -0.00000 1.92397 -0.024972 0.000000 -0.034895 18.12887 -0.00000 7.39075 0.024972 -0.000000 0.034895 10.01992 -0.00000 6.59304 -0.029847 -0.000000 0.051666 8.94926 -0.00000 2.72169 0.029847 0.000000 -0.051666 3.63292 2.71831 6.09264 -0.013277 -0.014737 0.027757 15.33627 2.71831 3.22208 0.013277 -0.014737 -0.027757 25.30453 5.29140 3.06964 0.013277 0.014737 -0.027757 13.60118 5.29140 5.94020 -0.013277 0.014737 0.027757 20.47720 5.83223 1.43609 0.018551 0.005218 -0.019160 18.42850 5.83223 7.57375 -0.018551 0.005218 0.019160 8.46024 2.17748 7.72619 -0.018551 -0.005218 0.019160 10.50894 2.17748 1.58853 0.018551 -0.005218 -0.019160 19.73955 2.12960 6.17146 -0.024369 0.090473 0.017889 19.16615 2.12960 2.83838 0.024369 0.090473 -0.017889 9.19789 5.88011 2.99082 0.024369 -0.090473 -0.017889 9.77130 5.88011 6.32390 -0.024369 -0.090473 0.017889 3.59836 2.99412 3.17995 -0.028710 -0.006169 -0.027625 15.37083 2.99412 6.13478 0.028710 -0.006169 0.027625 25.33908 5.01559 5.98233 0.028710 0.006169 0.027625 13.56662 5.01559 3.02750 -0.028710 0.006169 -0.027625 12.27394 -0.00000 7.95554 -0.106602 0.000000 -0.070804 6.69525 -0.00000 1.35918 0.106602 0.000000 0.070804 1.82350 -0.00000 2.00481 -0.035595 0.000000 0.012415 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-0.002556 0.024771 20.74492 6.24211 2.29602 -0.073632 0.049442 -0.039675 18.16078 6.24211 6.71382 0.073632 0.049442 0.039675 8.19252 1.76760 6.86626 0.073632 -0.049442 0.039675 10.77667 1.76760 2.44846 -0.073632 -0.049442 -0.039675 20.44055 1.96823 5.51362 0.055138 0.008051 -0.024216 18.46515 1.96823 3.49622 -0.055138 0.008051 0.024216 8.49689 6.04148 3.64866 -0.055138 -0.008051 0.024216 10.47229 6.04148 5.66606 0.055138 -0.008051 -0.024216 20.01833 1.66680 6.99742 0.067546 -0.071254 0.044036 18.88737 1.66680 2.01241 -0.067546 -0.071254 -0.044036 8.91912 6.34290 2.16485 -0.067546 0.071254 -0.044036 10.05007 6.34290 7.14987 0.067546 0.071254 0.044036 3.70658 2.01761 3.06222 -0.015543 0.020120 0.032449 15.26261 2.01761 6.25251 0.015543 0.020120 -0.032449 25.23086 5.99210 6.10006 0.015543 -0.020120 -0.032449 13.67484 5.99210 2.90977 -0.015543 -0.020120 0.032449 22.68351 3.19814 2.41878 0.042645 0.008211 0.003572 16.22219 3.19814 6.59106 -0.042645 0.008211 -0.003572 6.25393 4.81157 6.74350 -0.042645 -0.008211 -0.003572 12.71525 4.81157 2.57122 0.042645 -0.008211 0.003572 13.21979 -0.00000 7.66271 0.053306 0.000000 -0.035774 5.74939 -0.00000 1.65202 -0.053306 0.000000 0.035774 12.25983 -0.00000 8.93559 -0.048277 0.000000 0.025149 6.70935 -0.00000 0.37914 0.048277 -0.000000 -0.025149 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6919557825 eV energy without entropy= -689.6919557825 energy(sigma->0) = -689.69195578 d Force = 0.9037423E-02[ 0.601E-02, 0.121E-01] d Energy = 0.9843207E-02-0.806E-03 d Force =-0.8783235E+00[-0.889E+00,-0.868E+00] d Ewald =-0.1088247E+01 0.210E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009843 1 .order -0.010176 -0.013484 -0.006869 (g-gl).g = 0.383E-01 g.g = 0.356E-01 gl.gl = 0.597E-01 g(Force) = 0.331E-01 g(Stress)= 0.251E-02 ortho = 0.116E-02 gamma = 0.64228 trial = 0.37053 opt step = 0.75524 (harmonic = 0.75524) maximal distance =0.01457982 next E = -689.695855 (d E = -0.01374) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.2901453E-02 (-0.1413955E+00) number of electron 560.0000005 magnetization augmentation part 35.1029976 magnetization free energy = -0.677421779630E+03 energy without entropy= -0.677421779630E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1933141E-02 (-0.3148976E-02) number of electron 560.0000005 magnetization augmentation part 35.0978124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1274 1.1274 free energy = -0.677423712771E+03 energy without entropy= -0.677423712771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.4709279E-03 (-0.1258613E-03) number of electron 560.0000005 magnetization augmentation part 35.0978124 magnetization free energy = -0.677423241843E+03 energy without entropy= -0.677423241843E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6137 2 -35.6137 3 -35.2028 4 -35.2028 5 -35.1140 6 -35.1140 7 -35.1140 8 -35.1140 9 -39.1600 10 -39.2417 11 -39.0802 12 -39.0801 13 -39.1077 14 -39.1077 15 -39.1077 16 -39.1077 17 -95.1886 18 -95.1886 19 -95.1886 20 -95.1886 21 -94.8966 22 -94.8966 23 -94.8966 24 -94.8966 25 -93.9181 26 -93.9181 27 -93.4124 28 -93.4124 29 -93.2391 30 -93.2391 31 -93.2391 32 -93.2391 33 -74.4495 34 -74.4495 35 -74.4495 36 -74.4495 37 -74.6654 38 -74.6654 39 -74.6654 40 -74.6654 41 -74.6824 42 -74.6824 43 -74.6824 44 -74.6824 45 -74.8728 46 -74.8728 47 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0.033135 20.75468 6.24198 2.29230 -0.073349 0.055668 -0.006559 18.16840 6.24198 6.71515 0.073349 0.055668 0.006559 8.19551 1.76516 6.86835 0.073349 -0.055668 0.006559 10.78178 1.76516 2.44549 -0.073349 -0.055668 -0.006559 20.44786 1.97012 5.51192 0.103930 0.000116 -0.072691 18.47521 1.97012 3.49553 -0.103930 0.000116 0.072691 8.50232 6.03702 3.64873 -0.103930 -0.000116 0.072691 10.47497 6.03702 5.66511 0.103930 -0.000116 -0.072691 20.03452 1.66643 6.99747 0.049929 -0.040774 0.010601 18.88856 1.66643 2.00998 -0.049929 -0.040774 -0.010601 8.91566 6.34071 2.16317 -0.049929 0.040774 -0.010601 10.06163 6.34071 7.15067 0.049929 0.040774 0.010601 3.70713 2.01728 3.06241 -0.010383 0.014940 0.032496 15.27016 2.01728 6.25144 0.010383 0.014940 -0.032496 25.24305 5.98987 6.09824 0.010383 -0.014940 -0.032496 13.68002 5.98987 2.90921 -0.010383 -0.014940 0.032496 22.69440 3.19773 2.41649 0.046669 0.011836 0.009824 16.22868 3.19773 6.59096 -0.046669 0.011836 -0.009824 6.25578 4.80942 6.74415 -0.046669 -0.011836 -0.009824 12.72151 4.80942 2.56969 0.046669 -0.011836 0.009824 13.22491 -0.00000 7.66150 0.065333 0.000000 -0.029042 5.75238 -0.00000 1.65234 -0.065333 0.000000 0.029042 12.26287 -0.00000 8.93411 -0.033903 0.000000 0.070829 6.71442 -0.00000 0.37973 0.033903 0.000000 -0.070829 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.6947439613 eV energy without entropy= -689.6947439613 energy(sigma->0) = -689.69474396 d Force = 0.2871907E-02[-0.495E-03, 0.624E-02] d Energy = 0.2788179E-02 0.837E-04 d Force =-0.9343911E+00[-0.946E+00,-0.923E+00] d Ewald =-0.1151791E+01 0.217E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4288 total energy-change (2. order) :-0.9236186E-02 (-0.9232360E-01) number of electron 560.0000005 magnetization augmentation part 35.0996471 magnetization free energy = -0.677432948957E+03 energy without entropy= -0.677432948957E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1226742E-02 (-0.1970168E-02) number of electron 560.0000005 magnetization augmentation part 35.0946163 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0180 1.0180 free energy = -0.677434175698E+03 energy without entropy= -0.677434175698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2444119E-03 (-0.7162549E-04) number of electron 560.0000005 magnetization augmentation part 35.0946163 magnetization free energy = -0.677433931287E+03 energy without entropy= -0.677433931287E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.068018 19.17760 2.13141 2.83184 -0.010503 0.028359 -0.068018 9.20110 5.87406 2.98563 -0.010503 -0.028359 -0.068018 9.78249 5.87406 6.32768 0.010503 -0.028359 0.068018 3.60073 2.99372 3.17881 -0.001408 0.001617 -0.011176 15.38286 2.99372 6.13450 0.001408 0.001617 0.011176 25.35935 5.01175 5.98071 0.001408 -0.001617 0.011176 13.57723 5.01175 3.02501 -0.001408 -0.001617 -0.011176 12.28248 -0.00000 7.95368 -0.078357 0.000000 -0.079140 6.70111 -0.00000 1.35963 0.078357 0.000000 0.079140 1.82286 -0.00000 2.00764 -0.063706 0.000000 0.014782 17.16073 -0.00000 7.30567 0.063706 0.000000 -0.014782 0.50320 -0.00000 2.83155 -0.068774 0.000000 -0.024650 18.48039 -0.00000 6.48176 0.068774 0.000000 0.024650 10.93268 -0.00000 7.01445 0.007540 0.000000 0.032652 8.05091 -0.00000 2.29886 -0.007540 0.000000 -0.032652 9.41232 -0.00000 7.34539 -0.025907 0.000000 0.052109 9.57127 -0.00000 1.96792 0.025907 0.000000 -0.052109 4.23486 2.41398 6.84337 -0.028521 0.016439 -0.049240 14.74873 2.41398 2.46993 0.028521 0.016439 0.049240 24.72523 5.59149 2.31614 0.028521 -0.016439 0.049240 14.21136 5.59149 6.68958 -0.028521 -0.016439 -0.049240 3.09306 1.92472 5.84693 -0.033435 -0.028282 -0.015909 15.89052 1.92472 3.46637 0.033435 -0.028282 0.015909 25.86702 6.08075 3.31258 0.033435 0.028282 0.015909 13.06956 6.08075 5.69314 -0.033435 0.028282 -0.015909 21.34372 5.76541 0.93426 0.000512 -0.005439 0.014910 17.59287 5.76541 8.07147 -0.000512 -0.005439 -0.014910 7.61637 2.24006 8.22526 -0.000512 0.005439 -0.014910 11.36722 2.24006 1.08805 0.000512 0.005439 0.014910 20.76144 6.24270 2.28942 -0.073806 0.053025 0.007059 18.17515 6.24270 6.71630 0.073806 0.053025 -0.007059 8.19865 1.76277 6.87010 0.073806 -0.053025 -0.007059 10.78494 1.76277 2.44321 -0.073806 -0.053025 0.007059 20.45476 1.97160 5.50988 0.047472 0.016796 -0.025695 18.48183 1.97160 3.49585 -0.047472 0.016796 0.025695 8.50533 6.03387 3.64964 -0.047472 -0.016796 0.025695 10.47826 6.03387 5.66367 0.047472 -0.016796 -0.025695 20.04746 1.66575 6.99770 0.030311 -0.011423 -0.015244 18.88913 1.66575 2.00802 -0.030311 -0.011423 0.015244 8.91263 6.33972 2.16181 -0.030311 0.011423 0.015244 10.07096 6.33972 7.15150 0.030311 0.011423 -0.015244 3.70747 2.01725 3.06296 -0.007959 0.002345 0.029167 15.27612 2.01725 6.25035 0.007959 0.002345 -0.029167 25.25262 5.98822 6.09655 0.007959 -0.002345 -0.029167 13.68397 5.98822 2.90917 -0.007959 -0.002345 0.029167 22.70338 3.19764 2.41487 0.014984 0.020222 -0.004987 16.23321 3.19764 6.59085 -0.014984 0.020222 0.004987 6.25671 4.80783 6.74465 -0.014984 -0.020222 0.004987 12.72688 4.80783 2.56866 0.014984 -0.020222 -0.004987 13.22963 -0.00000 7.66039 0.006420 0.000000 -0.012406 5.75396 -0.00000 1.65292 -0.006420 0.000000 0.012406 12.26490 -0.00000 8.93393 -0.028599 0.000000 0.012563 6.71869 -0.00000 0.37938 0.028599 0.000000 -0.012563 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7024826866 eV energy without entropy= -689.7024826866 energy(sigma->0) = -689.70248269 d Force = 0.8131296E-02[ 0.659E-02, 0.967E-02] d Energy = 0.7738725E-02 0.393E-03 d Force =-0.1121664E+00[-0.116E+00,-0.108E+00] d Ewald =-0.7349318E+00 0.623E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007739 1 .order -0.007974 -0.009668 -0.006280 (g-gl).g = 0.444E-01 g.g = 0.435E-01 gl.gl = 0.356E-01 g(Force) = 0.434E-01 g(Stress)= 0.751E-04 ortho =-0.134E-02 gamma = 1.24665 trial = 0.23125 opt step = 0.65990 (harmonic = 0.65990) maximal distance =0.01747094 next E = -689.708539 (d E = -0.01380) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.7047850E-02 (-0.3176663E+00) number of electron 560.0000005 magnetization augmentation part 35.0997773 magnetization free energy = -0.677441223548E+03 energy without entropy= -0.677441223548E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.4255834E-02 (-0.6797411E-02) number of electron 560.0000005 magnetization augmentation part 35.0899931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9966 0.9966 free energy = -0.677445479382E+03 energy without entropy= -0.677445479382E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4896 total energy-change (2. order) : 0.8090223E-03 (-0.2601635E-03) number of electron 560.0000005 magnetization augmentation part 35.0899931 magnetization free energy = -0.677444670360E+03 energy without entropy= -0.677444670360E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6205 2 -35.6205 3 -35.2146 4 -35.2146 5 -35.1167 6 -35.1166 7 -35.1167 8 -35.1166 9 -39.1589 10 -39.2372 11 -39.0991 12 -39.0991 13 -39.1121 14 -39.1121 15 -39.1121 16 -39.1121 17 -95.1785 18 -95.1785 19 -95.1785 20 -95.1785 21 -94.9039 22 -94.9039 23 -94.9039 24 -94.9039 25 -93.9264 26 -93.9264 27 -93.4222 28 -93.4222 29 -93.2425 30 -93.2425 31 -93.2425 32 -93.2425 33 -74.4388 34 -74.4388 35 -74.4388 36 -74.4388 37 -74.6632 38 -74.6632 39 -74.6632 40 -74.6632 41 -74.6823 42 -74.6823 43 -74.6823 44 -74.6823 45 -74.8269 46 -74.8269 47 -74.8269 48 -74.8269 49 -74.6557 50 -74.6558 51 -74.6557 52 -74.6558 53 -74.5639 54 -74.5639 55 -74.5639 56 -74.5639 57 -74.7620 58 -74.7620 59 -74.7620 60 -74.7620 61 -74.2338 62 -74.2338 63 -74.2338 64 -74.2338 65 -75.1602 66 -75.1602 67 -74.9176 68 -74.9176 69 -75.1291 70 -75.1291 71 -75.1291 72 -75.1291 73 -74.9629 74 -74.9629 75 -74.9629 76 -74.9629 77 -75.2784 78 -75.2784 79 -75.2784 80 -75.2784 81 -75.1727 82 -75.1726 83 -75.1727 84 -75.1726 85 -74.9983 86 -74.9983 87 -38.6484 88 -38.6484 89 -39.0358 90 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-0.9149 2.00000 269 -0.9084 2.00000 270 -0.9022 2.00000 271 -0.8623 2.00000 272 -0.8543 2.00000 273 -0.8321 2.00000 274 -0.8315 2.00000 275 -0.7696 2.00000 276 -0.7498 2.00000 277 -0.7181 2.00000 278 -0.7044 2.00000 279 -0.5130 2.00000 280 -0.5051 2.00000 281 4.4217 0.00000 282 5.5517 0.00000 283 5.7440 0.00000 284 6.0642 0.00000 285 6.1811 0.00000 286 6.3162 0.00000 287 6.3937 0.00000 288 6.3976 0.00000 289 6.5890 0.00000 290 6.7069 0.00000 291 6.7670 0.00000 292 6.8710 0.00000 293 6.9129 0.00000 294 6.9581 0.00000 295 7.0684 0.00000 296 7.0985 0.00000 297 7.1160 0.00000 298 7.1916 0.00000 299 7.2824 0.00000 300 7.3846 0.00000 301 7.4279 0.00000 302 7.4866 0.00000 303 7.5294 0.00000 304 7.5355 0.00000 305 7.5412 0.00000 306 7.5421 0.00000 307 7.5680 0.00000 308 7.6760 0.00000 309 7.6813 0.00000 310 7.7229 0.00000 311 7.7527 0.00000 312 7.7633 0.00000 313 7.8163 0.00000 314 7.8915 0.00000 315 7.9061 0.00000 316 7.9250 0.00000 317 7.9441 0.00000 318 7.9488 0.00000 319 7.9614 0.00000 320 7.9845 0.00000 321 8.0265 0.00000 322 8.0564 0.00000 323 8.0760 0.00000 324 8.1345 0.00000 325 8.2192 0.00000 326 8.2297 0.00000 327 8.2365 0.00000 328 8.2778 0.00000 329 8.3387 0.00000 330 8.3538 0.00000 331 8.4032 0.00000 332 8.4140 0.00000 333 8.4434 0.00000 334 8.4614 0.00000 335 8.4677 0.00000 336 8.4950 0.00000 337 8.5312 0.00000 338 8.5555 0.00000 339 8.6341 0.00000 340 8.6464 0.00000 341 8.6759 0.00000 342 8.6934 0.00000 343 8.7180 0.00000 344 8.7369 0.00000 345 8.7851 0.00000 346 8.7945 0.00000 347 8.8243 0.00000 348 8.8585 0.00000 349 8.9064 0.00000 350 8.9603 0.00000 351 8.9708 0.00000 352 9.0271 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.3341 2.00000 2 -28.3341 2.00000 3 -27.9460 2.00000 4 -27.9460 2.00000 5 -27.8439 2.00000 6 -27.8439 2.00000 7 -27.8369 2.00000 8 -27.8369 2.00000 9 -23.6026 2.00000 10 -23.5957 2.00000 11 -23.5448 2.00000 12 -23.5404 2.00000 13 -23.2990 2.00000 14 -23.2923 2.00000 15 -23.2338 2.00000 16 -23.2301 2.00000 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0.064864 10.08827 6.33787 7.15303 -0.009435 -0.043653 -0.064864 3.70809 2.01721 3.06399 -0.003296 -0.020470 0.023016 15.28717 2.01721 6.24833 0.003296 -0.020470 -0.023016 25.27036 5.98515 6.09343 0.003296 0.020470 -0.023016 13.69128 5.98515 2.90908 -0.003296 0.020470 0.023016 22.72002 3.19749 2.41185 -0.046781 0.036437 -0.033586 16.24161 3.19749 6.59066 0.046781 0.036437 0.033586 6.25843 4.80487 6.74556 0.046781 -0.036437 0.033586 12.73683 4.80487 2.56675 -0.046781 -0.036437 -0.033586 13.23838 -0.00000 7.65832 -0.102719 0.000000 0.018429 5.75688 -0.00000 1.65399 0.102719 0.000000 -0.018429 12.26866 -0.00000 8.93360 -0.018441 0.000000 -0.096780 6.72661 -0.00000 0.37872 0.018441 0.000000 0.096780 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7076913007 eV energy without entropy= -689.7076913007 energy(sigma->0) = -689.70769130 d Force = 0.6222666E-02[ 0.221E-03, 0.122E-01] d Energy = 0.5208614E-02 0.101E-02 d Force =-0.2285015E+00[-0.243E+00,-0.214E+00] d Ewald =-0.1377942E+01 0.115E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) :-0.8222269E-02 (-0.1526745E+00) number of electron 560.0000006 magnetization augmentation part 35.0922792 magnetization free energy = -0.677453701652E+03 energy without entropy= -0.677453701652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.2629018E-02 (-0.3420536E-02) number of electron 560.0000006 magnetization augmentation part 35.0901534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0534 1.0534 free energy = -0.677456330670E+03 energy without entropy= -0.677456330670E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3328 total energy-change (2. order) : 0.3027724E-03 (-0.7692810E-04) number of electron 560.0000006 magnetization augmentation part 35.0901534 magnetization free energy = -0.677456027897E+03 energy without entropy= -0.677456027897E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6166 2 -35.6166 3 -35.2186 4 -35.2186 5 -35.1157 6 -35.1157 7 -35.1157 8 -35.1157 9 -39.1493 10 -39.2345 11 -39.1037 12 -39.1037 13 -39.1146 14 -39.1146 15 -39.1146 16 -39.1146 17 -95.1677 18 -95.1677 19 -95.1677 20 -95.1677 21 -94.9069 22 -94.9069 23 -94.9069 24 -94.9069 25 -93.9254 26 -93.9254 27 -93.4282 28 -93.4282 29 -93.2403 30 -93.2403 31 -93.2403 32 -93.2403 33 -74.4490 34 -74.4490 35 -74.4490 36 -74.4490 37 -74.6569 38 -74.6569 39 -74.6569 40 -74.6569 41 -74.6803 42 -74.6803 43 -74.6803 44 -74.6803 45 -74.8205 46 -74.8205 47 -74.8205 48 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-0.028852 0.016067 12.74071 4.80285 2.56591 -0.013464 -0.028852 -0.016067 13.24105 -0.00000 7.65778 -0.090535 0.000000 0.013987 5.75966 -0.00000 1.65463 0.090535 0.000000 -0.013987 12.26996 -0.00000 8.93210 -0.013322 0.000000 -0.088461 6.73075 -0.00000 0.38031 0.013322 0.000000 0.088461 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7174538538 eV energy without entropy= -689.7174538538 energy(sigma->0) = -689.71745385 d Force = 0.1035708E-01[ 0.837E-02, 0.123E-01] d Energy = 0.9762553E-02 0.595E-03 d Force = 0.7302086E+00[ 0.720E+00, 0.741E+00] d Ewald = 0.9066856E+00-0.176E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009763 1 .order -0.010091 -0.012068 -0.008114 (g-gl).g = 0.337E-01 g.g = 0.394E-01 gl.gl = 0.435E-01 g(Force) = 0.385E-01 g(Stress)= 0.883E-03 ortho =-0.176E-02 gamma = 0.77384 trial = 0.31698 opt step = 0.96763 (harmonic = 0.96763) maximal distance =0.01938408 next E = -689.726110 (d E = -0.01842) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.9560353E-03 (-0.6466050E+00) number of electron 560.0000008 magnetization augmentation part 35.0990667 magnetization free energy = -0.677455374635E+03 energy without entropy= -0.677455374635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5280 total energy-change (2. order) :-0.1174442E-01 (-0.1470539E-01) number of electron 560.0000008 magnetization augmentation part 35.0945794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0458 1.0458 free energy = -0.677467119055E+03 energy without entropy= -0.677467119055E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) : 0.1149814E-02 (-0.3456911E-03) number of electron 560.0000008 magnetization augmentation part 35.0932079 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4126 1.0509 1.7742 free energy = -0.677465969241E+03 energy without entropy= -0.677465969241E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.2762631E-03 (-0.2003908E-03) number of electron 560.0000008 magnetization augmentation part 35.0932079 magnetization free energy = -0.677465692978E+03 energy without entropy= -0.677465692978E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6109 2 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---------------------------------------- Number of pair interactions contributing to vdW energy: 2902088 Edisp (eV): -12.25806 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1124.62989 1124.62989 1124.62989 Ewald -5171.30598 -8261.33150 -7035.79099 0.00000 0.00000 416.07771 Hartree 6039.85476 3979.78647 4457.40042 -0.00007 0.00002 299.42808 E(xc) -2508.61494 -2513.46856 -2509.21587 0.00017 0.00003 1.13101 Local -9124.33360 -4199.05383 -5663.56701 0.00234 -0.00004 -699.62386 n-local -683.59860 -694.40725 -682.47896 0.00267 -0.00241 -2.58501 augment 157.16155 171.12398 154.98184 -0.00083 0.00001 -0.23478 Kinetic 10179.87803 10407.32195 10168.04068 0.06499 -0.00040 -14.39729 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -14.04525 -15.08821 -13.74713 -0.00000 0.00000 0.43988 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1.66455 6.99875 0.030317 -0.017395 0.058813 18.88698 1.66455 2.00503 -0.030317 -0.017395 -0.058813 8.89529 6.33352 2.15945 -0.030317 0.017395 -0.058813 10.11661 6.33352 7.15316 0.030317 0.017395 0.058813 3.70859 2.01647 3.06691 0.005155 -0.014344 0.019729 15.30332 2.01647 6.24569 -0.005155 -0.014344 -0.019729 25.29501 5.98160 6.09128 -0.005155 0.014344 -0.019729 13.70028 5.98160 2.91250 0.005155 0.014344 0.019729 22.74034 3.19937 2.40978 0.058379 0.010618 0.022748 16.25494 3.19937 6.59399 -0.058379 0.010618 -0.022748 6.26325 4.79870 6.74841 -0.058379 -0.010618 -0.022748 12.74865 4.79870 2.56420 0.058379 -0.010618 0.022748 13.24653 -0.00000 7.65667 -0.057305 0.000000 0.004982 5.76537 -0.00000 1.65593 0.057305 0.000000 -0.004982 12.27263 -0.00000 8.92902 -0.001591 0.000000 -0.066809 6.73927 -0.00000 0.38358 0.001591 0.000000 0.066809 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7237575831 eV energy without entropy= -689.7237575831 energy(sigma->0) = -689.72375758 d Force = 0.5857348E-02[-0.546E-02, 0.172E-01] d Energy = 0.6303729E-02-0.446E-03 d Force = 0.1429652E+01[ 0.139E+01, 0.147E+01] d Ewald = 0.1791907E+01-0.362E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.1592195E-02 (-0.3978065E-01) number of electron 560.0000008 magnetization augmentation part 35.0919547 magnetization free energy = -0.677464377046E+03 energy without entropy= -0.677464377046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.7428519E-03 (-0.9114387E-03) number of electron 560.0000008 magnetization augmentation part 35.0919547 magnetization free energy = -0.677465119897E+03 energy without entropy= -0.677465119897E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6084 2 -35.6084 3 -35.2289 4 -35.2289 5 -35.1175 6 -35.1175 7 -35.1175 8 -35.1175 9 -39.1431 10 -39.2341 11 -39.1022 12 -39.1022 13 -39.1230 14 -39.1230 15 -39.1230 16 -39.1230 17 -95.1528 18 -95.1528 19 -95.1528 20 -95.1528 21 -94.9158 22 -94.9158 23 -94.9158 24 -94.9158 25 -93.9211 26 -93.9211 27 -93.4374 28 -93.4374 29 -93.2348 30 -93.2348 31 -93.2348 32 -93.2348 33 -74.4627 34 -74.4627 35 -74.4627 36 -74.4627 37 -74.6472 38 -74.6473 39 -74.6472 40 -74.6473 41 -74.6801 42 -74.6801 43 -74.6801 44 -74.6801 45 -74.8075 46 -74.8075 47 -74.8075 48 -74.8075 49 -74.6633 50 -74.6634 51 -74.6633 52 -74.6634 53 -74.5455 54 -74.5455 55 -74.5455 56 -74.5455 57 -74.7320 58 -74.7320 59 -74.7320 60 -74.7320 61 -74.2626 62 -74.2626 63 -74.2626 64 -74.2626 65 -75.1836 66 -75.1836 67 -74.8908 68 -74.8908 69 -75.1417 70 -75.1417 71 -75.1417 72 -75.1417 73 -74.9551 74 -74.9551 75 -74.9551 76 -74.9551 77 -75.3012 78 -75.3012 79 -75.3012 80 -75.3012 81 -75.1677 82 -75.1677 83 -75.1677 84 -75.1677 85 -74.9933 86 -74.9933 87 -38.6988 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-0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7240291753 eV energy without entropy= -689.7240291753 energy(sigma->0) = -689.72402918 d Force = 0.3947911E-03[-0.566E-03, 0.136E-02] d Energy = 0.2715922E-03 0.123E-03 d Force =-0.3483353E+00[-0.351E+00,-0.346E+00] d Ewald =-0.4371386E+00 0.888E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) :-0.7403216E-02 (-0.1324847E+00) number of electron 560.0000007 magnetization augmentation part 35.0916565 magnetization free energy = -0.677471780262E+03 energy without entropy= -0.677471780262E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.2562498E-02 (-0.3308053E-02) number of electron 560.0000007 magnetization augmentation part 35.0923538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9907 0.9907 free energy = -0.677474342760E+03 energy without entropy= -0.677474342760E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.2495843E-03 (-0.7131986E-04) number of electron 560.0000007 magnetization augmentation part 35.0923538 magnetization free energy = -0.677474093175E+03 energy without entropy= -0.677474093175E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6101 2 -35.6101 3 -35.2286 4 -35.2286 5 -35.1156 6 -35.1156 7 -35.1156 8 -35.1156 9 -39.1478 10 -39.2369 11 -39.1022 12 -39.1022 13 -39.1223 14 -39.1223 15 -39.1223 16 -39.1223 17 -95.1529 18 -95.1529 19 -95.1529 20 -95.1529 21 -94.9147 22 -94.9147 23 -94.9147 24 -94.9147 25 -93.9183 26 -93.9183 27 -93.4324 28 -93.4324 29 -93.2407 30 -93.2407 31 -93.2407 32 -93.2407 33 -74.4742 34 -74.4742 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6.20189 8.07627 0.021727 0.007226 -0.010494 5.45490 1.79561 8.23043 0.021727 -0.007226 -0.010494 13.55747 1.79561 1.08266 -0.021727 -0.007226 0.010494 20.49178 3.86322 8.49748 -0.006619 0.012708 0.017286 18.50420 3.86322 0.50729 0.006619 0.012708 -0.017286 8.51240 4.13428 0.66145 0.006619 -0.012708 -0.017286 10.49997 4.13428 8.65164 -0.006619 -0.012708 0.017286 21.02799 4.14948 3.73988 -0.056985 -0.046766 -0.010134 17.96800 4.14948 5.26488 0.056985 -0.046766 0.010134 7.97619 3.84802 5.41904 0.056985 0.046766 0.010134 11.03618 3.84802 3.89404 -0.056985 0.046766 -0.010134 20.81819 5.04859 5.98432 -0.036590 -0.024436 0.051779 18.17780 5.04859 3.02044 0.036590 -0.024436 -0.051779 8.18599 2.94891 3.17460 0.036590 0.024436 -0.051779 10.82638 2.94891 6.13848 -0.036590 0.024436 0.051779 20.96829 6.56317 4.06546 -0.005116 0.054388 -0.030047 18.02769 6.56317 4.93930 0.005116 0.054388 0.030047 8.03589 1.43433 5.09346 0.005116 -0.054388 0.030047 10.97648 1.43433 4.21962 -0.005116 -0.054388 -0.030047 20.40162 1.45393 8.80028 0.054896 0.017869 0.028738 18.59437 1.45393 0.20448 -0.054896 0.017869 -0.028738 8.60256 6.54356 0.35864 -0.054896 -0.017869 -0.028738 10.40981 6.54356 8.95444 0.054896 -0.017869 0.028738 21.36656 2.96294 1.13033 0.042166 -0.023356 -0.051500 17.62943 2.96294 7.87444 -0.042166 -0.023356 0.051500 7.63762 5.03455 8.02860 -0.042166 0.023356 0.051500 11.37475 5.03455 1.28449 0.042166 0.023356 -0.051500 22.89948 5.32510 4.76842 0.031886 0.022072 0.006127 16.09650 5.32510 4.23634 -0.031886 0.022072 -0.006127 6.10469 2.67240 4.39050 -0.031886 -0.022072 -0.006127 12.90768 2.67240 4.92258 0.031886 -0.022072 0.006127 3.39283 2.67455 0.08854 -0.003448 -0.020726 0.002569 15.61954 2.67455 9.22454 0.003448 -0.020726 -0.002569 25.61134 5.32295 9.07038 0.003448 0.020726 -0.002569 13.38464 5.32295 -0.06562 -0.003448 0.020726 0.002569 0.83802 -0.00000 1.90644 -0.047084 0.000000 -0.031821 18.17435 -0.00000 7.40665 0.047084 0.000000 0.031821 10.04476 -0.00000 6.60652 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0.011788 7.62397 2.23627 8.22461 -0.043578 0.007904 0.011788 11.38840 2.23627 1.08848 0.043578 0.007904 -0.011788 20.78518 6.25003 2.28042 -0.078771 0.001037 -0.015785 18.21081 6.25003 6.72435 0.078771 0.001037 0.015785 8.21900 1.74747 6.87851 0.078771 -0.001037 0.015785 10.79337 1.74747 2.43458 -0.078771 -0.001037 -0.015785 20.48265 1.98265 5.50589 0.074178 0.021304 -0.055104 18.51333 1.98265 3.49887 -0.074178 0.021304 0.055104 8.52152 6.01485 3.65304 -0.074178 -0.021304 0.055104 10.49085 6.01485 5.66005 0.074178 -0.021304 -0.055104 20.11112 1.66446 6.99970 0.027635 -0.009295 0.043784 18.88486 1.66446 2.00507 -0.027635 -0.009295 -0.043784 8.89305 6.33304 2.15923 -0.027635 0.009295 -0.043784 10.11932 6.33304 7.15386 0.027635 0.009295 0.043784 3.70844 2.01619 3.06754 0.003139 0.000237 0.019195 15.30393 2.01619 6.24555 -0.003139 0.000237 -0.019195 25.29574 5.98131 6.09139 -0.003139 -0.000237 -0.019195 13.70025 5.98131 2.91338 0.003139 -0.000237 0.019195 22.74121 3.19970 2.41017 0.044113 0.013601 0.014687 16.25478 3.19970 6.59459 -0.044113 0.013601 -0.014687 6.26297 4.79780 6.74875 -0.044113 -0.013601 -0.014687 12.74940 4.79780 2.56433 0.044113 -0.013601 0.014687 13.24580 -0.00000 7.65688 -0.028385 0.000000 -0.005889 5.76657 -0.00000 1.65621 0.028385 0.000000 0.005889 12.27219 -0.00000 8.92809 -0.003048 -0.000000 -0.028780 6.74018 -0.00000 0.38500 0.003048 0.000000 0.028780 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7332923462 eV energy without entropy= -689.7332923462 energy(sigma->0) = -689.73329235 d Force = 0.9742162E-02[ 0.717E-02, 0.123E-01] d Energy = 0.9263171E-02 0.479E-03 d Force = 0.3325050E+01[ 0.332E+01, 0.333E+01] d Ewald = 0.3959525E+01-0.634E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.009263 1 .order -0.009674 -0.012203 -0.007145 (g-gl).g = 0.492E-01 g.g = 0.536E-01 gl.gl = 0.394E-01 g(Force) = 0.531E-01 g(Stress)= 0.447E-03 ortho = 0.271E-02 gamma = 1.24771 trial = 0.21417 opt step = 0.51674 (harmonic = 0.51674) maximal distance =0.01360102 next E = -689.738750 (d E = -0.01472) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.5484395E-03 (-0.2597982E+00) number of electron 560.0000003 magnetization augmentation part 35.0895805 magnetization free energy = -0.677473794320E+03 energy without entropy= -0.677473794320E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.4479340E-02 (-0.6116461E-02) number of electron 560.0000003 magnetization augmentation part 35.0906881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0225 1.0225 free energy = -0.677478273660E+03 energy without entropy= -0.677478273660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3648 total energy-change (2. order) : 0.5009219E-03 (-0.1637267E-03) number of electron 560.0000003 magnetization augmentation part 35.0906881 magnetization free energy = -0.677477772738E+03 energy without entropy= -0.677477772738E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6126 2 -35.6126 3 -35.2268 4 -35.2268 5 -35.1099 6 -35.1099 7 -35.1099 8 -35.1099 9 -39.1618 10 -39.2406 11 -39.1030 12 -39.1030 13 -39.1230 14 -39.1230 15 -39.1230 16 -39.1230 17 -95.1514 18 -95.1514 19 -95.1514 20 -95.1514 21 -94.9140 22 -94.9140 23 -94.9140 24 -94.9140 25 -93.9140 26 -93.9140 27 -93.4243 28 -93.4243 29 -93.2469 30 -93.2469 31 -93.2469 32 -93.2469 33 -74.4880 34 -74.4880 35 -74.4880 36 -74.4880 37 -74.6429 38 -74.6429 39 -74.6429 40 -74.6429 41 -74.6237 42 -74.6237 43 -74.6237 44 -74.6237 45 -74.8516 46 -74.8516 47 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-0.048881 -0.010477 -0.016489 12.75324 4.79507 2.56393 0.048881 -0.010477 0.016489 13.24669 -0.00000 7.65678 0.029700 -0.000000 -0.024222 5.77026 -0.00000 1.65705 -0.029700 -0.000000 0.024222 12.27251 -0.00000 8.92568 0.000098 -0.000000 0.035647 6.74444 -0.00000 0.38815 -0.000098 -0.000000 -0.035647 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7373434373 eV energy without entropy= -689.7373434373 energy(sigma->0) = -689.73734344 d Force = 0.4903842E-02[-0.315E-03, 0.101E-01] d Energy = 0.4051091E-02 0.853E-03 d Force = 0.4687726E+01[ 0.468E+01, 0.469E+01] d Ewald = 0.5580239E+01-0.893E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.5092493E-03 (-0.9024730E-01) number of electron 560.0000001 magnetization augmentation part 35.0803127 magnetization free energy = -0.677477764411E+03 energy without entropy= -0.677477764411E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1574458E-02 (-0.2126222E-02) number of electron 560.0000001 magnetization augmentation part 35.0869089 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0867 1.0867 free energy = -0.677479338868E+03 energy without entropy= -0.677479338868E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.1738646E-03 (-0.5824126E-04) number of electron 560.0000001 magnetization augmentation part 35.0869089 magnetization free energy = -0.677479165004E+03 energy without entropy= -0.677479165004E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.6089 2 -35.6089 3 -35.2248 4 -35.2248 5 -35.1053 6 -35.1053 7 -35.1053 8 -35.1053 9 -39.1596 10 -39.2398 11 -39.1017 12 -39.1017 13 -39.1221 14 -39.1221 15 -39.1221 16 -39.1221 17 -95.1516 18 -95.1516 19 -95.1516 20 -95.1516 21 -94.9103 22 -94.9103 23 -94.9103 24 -94.9103 25 -93.9113 26 -93.9113 27 -93.4211 28 -93.4211 29 -93.2486 30 -93.2486 31 -93.2486 32 -93.2486 33 -74.4820 34 -74.4820 35 -74.4820 36 -74.4820 37 -74.6463 38 -74.6463 39 -74.6463 40 -74.6463 41 -74.6318 42 -74.6318 43 -74.6318 44 -74.6318 45 -74.8414 46 -74.8414 47 -74.8414 48 -74.8414 49 -74.6732 50 -74.6732 51 -74.6732 52 -74.6732 53 -74.5554 54 -74.5554 55 -74.5554 56 -74.5554 57 -74.7258 58 -74.7258 59 -74.7258 60 -74.7258 61 -74.2226 62 -74.2226 63 -74.2226 64 -74.2226 65 -75.2030 66 -75.2030 67 -74.8639 68 -74.8639 69 -75.1358 70 -75.1358 71 -75.1358 72 -75.1358 73 -74.9556 74 -74.9556 75 -74.9556 76 -74.9556 77 -75.2995 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7.7896 0.00000 313 7.8126 0.00000 314 7.9022 0.00000 315 7.9207 0.00000 316 7.9226 0.00000 317 7.9393 0.00000 318 7.9471 0.00000 319 7.9518 0.00000 320 8.0040 0.00000 321 8.0400 0.00000 322 8.0414 0.00000 323 8.0890 0.00000 324 8.1372 0.00000 325 8.1966 0.00000 326 8.2177 0.00000 327 8.2238 0.00000 328 8.2766 0.00000 329 8.3470 0.00000 330 8.3707 0.00000 331 8.3978 0.00000 332 8.4137 0.00000 333 8.4561 0.00000 334 8.4744 0.00000 335 8.4795 0.00000 336 8.4858 0.00000 337 8.5535 0.00000 338 8.5548 0.00000 339 8.6387 0.00000 340 8.6471 0.00000 341 8.6643 0.00000 342 8.6846 0.00000 343 8.7212 0.00000 344 8.7383 0.00000 345 8.7722 0.00000 346 8.8162 0.00000 347 8.8218 0.00000 348 8.8474 0.00000 349 8.8818 0.00000 350 8.9505 0.00000 351 8.9786 0.00000 352 9.0180 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.3232 2.00000 2 -28.3232 2.00000 3 -27.9561 2.00000 4 -27.9561 2.00000 5 -27.8330 2.00000 6 -27.8330 2.00000 7 -27.8260 2.00000 8 -27.8260 2.00000 9 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-0.013855 18.51746 1.98763 3.50287 -0.039024 0.029765 0.013855 8.52326 6.00658 3.65611 -0.039024 -0.029765 0.013855 10.49454 6.00658 5.65845 0.039024 -0.029765 -0.013855 20.12925 1.66401 7.00301 0.018169 0.009094 0.020895 18.87696 1.66401 2.00508 -0.018169 0.009094 -0.020895 8.88276 6.33020 2.15831 -0.018169 -0.009094 -0.020895 10.13505 6.33020 7.15625 0.018169 -0.009094 0.020895 3.70805 2.01550 3.07024 0.000645 0.014120 0.013197 15.30976 2.01550 6.24432 -0.000645 0.014120 -0.013197 25.30396 5.97871 6.09109 -0.000645 -0.014120 -0.013197 13.70225 5.97871 2.91701 0.000645 -0.014120 0.013197 22.74900 3.20103 2.41093 0.014569 0.015240 -0.002175 16.25721 3.20103 6.59716 -0.014569 0.015240 0.002175 6.26301 4.79317 6.75040 -0.014569 -0.015240 0.002175 12.75480 4.79317 2.56417 0.014569 -0.015240 -0.002175 13.24647 -0.00000 7.65663 0.014390 0.000000 -0.027548 5.77133 -0.00000 1.65793 -0.014390 0.000000 0.027548 12.27171 -0.00000 8.92506 -0.003629 0.000000 0.026295 6.74610 -0.00000 0.38950 0.003629 0.000000 -0.026295 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7416460166 eV energy without entropy= -689.7416460166 energy(sigma->0) = -689.74164602 d Force = 0.4511284E-02[ 0.270E-02, 0.632E-02] d Energy = 0.4302579E-02 0.209E-03 d Force = 0.4063854E+01[ 0.405E+01, 0.408E+01] d Ewald = 0.5602365E+01-0.154E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004303 1 .order -0.004642 -0.006434 -0.002849 (g-gl).g = 0.315E-01 g.g = 0.241E-01 gl.gl = 0.536E-01 g(Force) = 0.236E-01 g(Stress)= 0.484E-03 ortho =-0.118E-02 gamma = 0.58856 trial = 0.27468 opt step = 0.49298 (harmonic = 0.49298) maximal distance =0.00838277 next E = -689.743117 (d E = -0.00577) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.2456387E-02 (-0.5700570E-01) number of electron 559.9999998 magnetization augmentation part 35.0795015 magnetization free energy = -0.677476882481E+03 energy without entropy= -0.677476882481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5344 total energy-change (2. order) :-0.1024326E-02 (-0.1339641E-02) number of electron 559.9999998 magnetization augmentation part 35.0843751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0902 1.0902 free energy = -0.677477906807E+03 energy without entropy= -0.677477906807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3168 total energy-change (2. order) : 0.1161990E-03 (-0.3093001E-04) number of electron 559.9999998 magnetization augmentation part 35.0843751 magnetization free energy = -0.677477790608E+03 energy without entropy= -0.677477790608E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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6.74741 -0.00000 0.39057 0.006888 -0.000000 -0.017384 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7425761542 eV energy without entropy= -689.7425761542 energy(sigma->0) = -689.74257615 d Force = 0.9787785E-03[-0.188E-03, 0.215E-02] d Energy = 0.9301377E-03 0.486E-04 d Force = 0.3211165E+01[ 0.320E+01, 0.322E+01] d Ewald = 0.4433633E+01-0.122E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.2975354E-02 (-0.6514215E-01) number of electron 559.9999999 magnetization augmentation part 35.0710156 magnetization free energy = -0.677474931454E+03 energy without entropy= -0.677474931454E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.6106741E-03 (-0.1646120E-02) number of electron 559.9999999 magnetization augmentation part 35.0857678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0874 1.0874 free energy = -0.677475542128E+03 energy without entropy= -0.677475542128E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2976 total energy-change (2. order) : 0.1931226E-03 (-0.4939133E-04) number of electron 559.9999999 magnetization augmentation part 35.0857678 magnetization free energy = -0.677475349005E+03 energy without entropy= -0.677475349005E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5943 2 -35.5943 3 -35.2230 4 -35.2230 5 -35.1034 6 -35.1034 7 -35.1034 8 -35.1034 9 -39.1361 10 -39.2295 11 -39.0959 12 -39.0959 13 -39.1175 14 -39.1175 15 -39.1175 16 -39.1175 17 -95.1475 18 -95.1475 19 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15.30952 2.01516 6.24339 -0.002008 -0.017156 -0.006671 25.30271 5.97581 6.09095 -0.002008 0.017156 -0.006671 13.70032 5.97581 2.91951 0.002008 0.017156 0.006671 22.74841 3.20155 2.41182 -0.005502 0.014939 -0.012494 16.25462 3.20155 6.59865 0.005502 0.014939 0.012494 6.26142 4.78942 6.75108 0.005502 -0.014939 0.012494 12.75522 4.78942 2.56425 -0.005502 -0.014939 -0.012494 13.24448 -0.00000 7.65566 -0.031055 0.000000 -0.026106 5.77217 -0.00000 1.65967 0.031055 0.000000 0.026106 12.26888 -0.00000 8.92404 -0.010473 0.000000 -0.012006 6.74777 -0.00000 0.39129 0.010473 0.000000 0.012006 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7469554654 eV energy without entropy= -689.7469554654 energy(sigma->0) = -689.74695547 d Force = 0.4127031E-02[ 0.286E-02, 0.539E-02] d Energy = 0.4379311E-02-0.252E-03 d Force = 0.3371853E+01[ 0.337E+01, 0.338E+01] d Ewald = 0.6622184E+01-0.325E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004379 1 .order -0.004592 -0.005854 -0.003331 (g-gl).g = 0.145E-01 g.g = 0.185E-01 gl.gl = 0.241E-01 g(Force) = 0.175E-01 g(Stress)= 0.102E-02 ortho =-0.159E-03 gamma = 0.60119 trial = 0.31834 opt step = 0.73876 (harmonic = 0.73876) maximal distance =0.00829451 next E = -689.749368 (d E = -0.00679) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.8187024E-02 (-0.1134038E+00) number of electron 559.9999999 magnetization augmentation part 35.0692950 magnetization free energy = -0.677467355104E+03 energy without entropy= -0.677467355104E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) :-0.1024391E-02 (-0.2815063E-02) number of electron 559.9999999 magnetization augmentation part 35.0880910 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1046 1.1046 free energy = -0.677468379495E+03 energy without entropy= -0.677468379495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 3264 total energy-change (2. order) : 0.3499346E-03 (-0.8704833E-04) number of electron 559.9999999 magnetization augmentation part 35.0880910 magnetization free energy = -0.677468029560E+03 energy without entropy= -0.677468029560E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5836 2 -35.5836 3 -35.2197 4 -35.2197 5 -35.1014 6 -35.1014 7 -35.1014 8 -35.1014 9 -39.1248 10 -39.2195 11 -39.0893 12 -39.0893 13 -39.1128 14 -39.1128 15 -39.1128 16 -39.1128 17 -95.1429 18 -95.1429 19 -95.1429 20 -95.1429 21 -94.9020 22 -94.9020 23 -94.9020 24 -94.9020 25 -93.9040 26 -93.9040 27 -93.4220 28 -93.4220 29 -93.2403 30 -93.2403 31 -93.2403 32 -93.2403 33 -74.4780 34 -74.4780 35 -74.4780 36 -74.4780 37 -74.6402 38 -74.6402 39 -74.6402 40 -74.6402 41 -74.6538 42 -74.6538 43 -74.6538 44 -74.6538 45 -74.8031 46 -74.8031 47 -74.8031 48 -74.8031 49 -74.6603 50 -74.6603 51 -74.6603 52 -74.6603 53 -74.5364 54 -74.5364 55 -74.5364 56 -74.5364 57 -74.7157 58 -74.7157 59 -74.7157 60 -74.7157 61 -74.2388 62 -74.2388 63 -74.2388 64 -74.2388 65 -75.2049 66 -75.2049 67 -74.8312 68 -74.8312 69 -75.1316 70 -75.1316 71 -75.1316 72 -75.1316 73 -74.9370 74 -74.9370 75 -74.9370 76 -74.9370 77 -75.2874 78 -75.2874 79 -75.2874 80 -75.2874 81 -75.1610 82 -75.1610 83 -75.1610 84 -75.1610 85 -75.0242 86 -75.0242 87 -38.7113 88 -38.7113 89 -39.1078 90 -39.1078 91 -37.9714 92 -37.9714 93 -38.9068 94 -38.9068 95 -38.2934 96 -38.2934 97 -38.2934 98 -38.2934 99 -38.5769 100 -38.5768 101 -38.5769 102 -38.5768 103 -38.3978 104 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0.424E-21 -.235E+01 -.562E-02 0.178E-07 -.431E-02 0.138E+02 0.598E-07 -.798E+02 -.143E+02 0.155E-12 0.879E+02 0.415E+00 0.000E+00 -.811E+01 0.772E-02 0.540E-07 -.443E-03 -.138E+02 -.598E-07 0.798E+02 0.143E+02 -.272E-12 -.879E+02 -.415E+00 0.000E+00 0.811E+01 -.772E-02 -.540E-07 0.443E-03 ----------------------------------------------------------------------------------------------- -.269E-09 -.104E-09 0.362E-09 -.400E-12 0.977E-13 -.242E-12 0.000E+00 0.444E-15 0.355E-14 0.546E-10 -.871E-11 -.849E-10 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.49617 -0.00000 3.85928 -0.028376 0.000000 -0.012741 5.51804 -0.00000 5.45630 0.028376 0.000000 0.012741 2.87713 -0.00000 8.82256 0.012838 0.000000 0.033633 16.13708 -0.00000 0.49302 -0.012838 0.000000 -0.033633 23.08741 4.89303 7.73895 -0.002308 0.019292 -0.025898 15.91006 4.89303 1.27293 0.002308 0.019292 0.025898 5.91843 3.09522 1.42478 0.002308 -0.019292 0.025898 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13.38329 5.31666 -0.06365 0.121464 -0.013677 -0.014138 0.83266 -0.00000 1.89700 -0.027744 0.000000 -0.004568 18.18156 -0.00000 7.41858 0.027744 0.000000 0.004568 10.04405 -0.00000 6.61747 -0.058918 0.000000 0.024143 8.97017 -0.00000 2.69812 0.058918 0.000000 -0.024143 3.64073 2.71122 6.09681 -0.083636 -0.072311 -0.081498 15.37349 2.71122 3.21877 0.083636 -0.072311 0.081498 25.36511 5.27702 3.06692 0.083636 0.072311 0.081498 13.63236 5.27702 5.94496 -0.083636 0.072311 -0.081498 20.52986 5.82004 1.42254 -0.079925 0.011557 0.033965 18.46761 5.82004 7.58934 0.079925 0.011557 -0.033965 8.47598 2.16820 7.74119 0.079925 -0.011557 -0.033965 10.53823 2.16820 1.57439 -0.079925 -0.011557 0.033965 19.81651 2.13817 6.19734 0.016273 -0.034914 0.043020 19.18096 2.13817 2.81454 -0.016273 -0.034914 -0.043020 9.18934 5.85008 2.96639 -0.016273 0.034914 -0.043020 9.82488 5.85008 6.34919 0.016273 0.034914 0.043020 3.60973 2.99268 3.17551 0.005482 0.052906 0.016393 15.40449 2.99268 6.14008 -0.005482 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15.30798 2.01482 6.24258 -0.004872 -0.046987 -0.002581 25.29961 5.97342 6.09072 -0.004872 0.046987 -0.002581 13.69786 5.97342 2.92115 0.004872 0.046987 0.002581 22.74577 3.20179 2.41226 0.007975 0.008270 -0.004343 16.25170 3.20179 6.59962 -0.007975 0.008270 0.004343 6.26007 4.78646 6.75147 -0.007975 -0.008270 0.004343 12.75414 4.78646 2.56411 0.007975 -0.008270 -0.004343 13.24207 -0.00000 7.65455 -0.073509 0.000000 -0.021362 5.77214 -0.00000 1.66104 0.073509 0.000000 0.021362 12.26597 -0.00000 8.92333 -0.015281 0.000000 -0.050862 6.74825 -0.00000 0.39225 0.015281 0.000000 0.050862 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7486291971 eV energy without entropy= -689.7486291971 energy(sigma->0) = -689.74862920 d Force = 0.1508454E-02[-0.760E-03, 0.378E-02] d Energy = 0.1673732E-02-0.165E-03 d Force = 0.4434659E+01[ 0.442E+01, 0.444E+01] d Ewald = 0.8729112E+01-0.429E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) : 0.3228667E-02 (-0.2933891E-01) number of electron 559.9999999 magnetization augmentation part 35.0784891 magnetization free energy = -0.677465150828E+03 energy without entropy= -0.677465150828E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5184 total energy-change (2. order) :-0.6403585E-04 (-0.7498031E-03) number of electron 559.9999999 magnetization augmentation part 35.0784891 magnetization free energy = -0.677465214863E+03 energy without entropy= -0.677465214863E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5758 2 -35.5758 3 -35.2155 4 -35.2155 5 -35.0981 6 -35.0981 7 -35.0981 8 -35.0981 9 -39.1211 10 -39.2141 11 -39.0860 12 -39.0860 13 -39.1094 14 -39.1094 15 -39.1094 16 -39.1094 17 -95.1392 18 -95.1392 19 -95.1392 20 -95.1392 21 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3.32069 -0.047504 -0.073571 -0.044222 13.08700 6.06821 5.69187 0.047504 -0.073571 0.044222 21.38507 5.75423 0.94094 0.071600 0.011959 0.001899 17.60876 5.75423 8.07162 -0.071600 0.011959 -0.001899 7.61814 2.23228 8.22315 -0.071600 -0.011959 -0.001899 11.39445 2.23228 1.09247 0.071600 -0.011959 0.001899 20.76736 6.25249 2.27903 -0.033680 -0.014900 -0.032105 18.22647 6.25249 6.73353 0.033680 -0.014900 0.032105 8.23585 1.73402 6.88506 0.033680 0.014900 0.032105 10.77674 1.73402 2.43056 -0.033680 0.014900 -0.032105 20.48535 1.99382 5.50467 0.057605 0.017708 -0.022080 18.50847 1.99382 3.50789 -0.057605 0.017708 0.022080 8.51786 5.99269 3.65942 -0.057605 -0.017708 0.022080 10.49474 5.99269 5.65621 0.057605 -0.017708 -0.022080 20.13685 1.66388 7.00723 -0.002448 0.048075 -0.046458 18.85698 1.66388 2.00533 0.002448 0.048075 0.046458 8.86636 6.32263 2.15686 0.002448 -0.048075 0.046458 10.14623 6.32263 7.15876 -0.002448 -0.048075 -0.046458 3.70575 2.01429 3.07350 0.005169 -0.043312 0.002578 15.30685 2.01429 6.24213 -0.005169 -0.043312 -0.002578 25.29746 5.97222 6.09059 -0.005169 0.043312 -0.002578 13.69636 5.97222 2.92197 0.005169 0.043312 0.002578 22.74397 3.20178 2.41249 0.012799 0.006492 -0.000424 16.24986 3.20178 6.60007 -0.012799 0.006492 0.000424 6.25924 4.78473 6.75160 -0.012799 -0.006492 0.000424 12.75335 4.78473 2.56402 0.012799 -0.006492 -0.000424 13.24018 -0.00000 7.65381 -0.069599 0.000000 -0.021633 5.77241 -0.00000 1.66182 0.069599 0.000000 0.021633 12.26420 -0.00000 8.92260 -0.014556 0.000000 -0.044446 6.74839 -0.00000 0.39302 0.014556 0.000000 0.044446 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7518028317 eV energy without entropy= -689.7518028317 energy(sigma->0) = -689.75180283 d Force = 0.2967335E-02[ 0.261E-02, 0.332E-02] d Energy = 0.3173635E-02-0.206E-03 d Force = 0.2686616E+01[ 0.268E+01, 0.269E+01] d Ewald = 0.5446794E+01-0.276E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003174 1 .order -0.003387 -0.003672 -0.003103 (g-gl).g = 0.317E-01 g.g = 0.319E-01 gl.gl = 0.185E-01 g(Force) = 0.312E-01 g(Stress)= 0.724E-03 ortho =-0.510E-03 gamma = 1.71366 trial = 0.11835 opt step = 0.47339 (harmonic = 0.76382) maximal distance =0.01006171 next E = -689.760478 (d E = -0.01185) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4224 total energy-change (2. order) : 0.1251460E-01 (-0.2693959E+00) number of electron 559.9999999 magnetization augmentation part 35.0567857 magnetization free energy = -0.677452636229E+03 energy without entropy= -0.677452636229E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5312 total energy-change (2. order) :-0.6370308E-03 (-0.7246126E-02) number of electron 559.9999999 magnetization augmentation part 35.0948180 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0481 1.0481 free energy = -0.677453273260E+03 energy without entropy= -0.677453273260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4800 total energy-change (2. order) : 0.9981182E-03 (-0.2799254E-03) number of electron 559.9999999 magnetization augmentation part 35.0948180 magnetization free energy = -0.677452275142E+03 energy without entropy= -0.677452275142E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5636 2 -35.5636 3 -35.2044 4 -35.2044 5 -35.0870 6 -35.0869 7 -35.0870 8 -35.0869 9 -39.1254 10 -39.1961 11 -39.0741 12 -39.0741 13 -39.0940 14 -39.0940 15 -39.0940 16 -39.0940 17 -95.1307 18 -95.1307 19 -95.1307 20 -95.1307 21 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2.00000 227 -1.9413 2.00000 228 -1.9077 2.00000 229 -1.7142 2.00000 230 -1.7076 2.00000 231 -1.6904 2.00000 232 -1.6845 2.00000 233 -1.6459 2.00000 234 -1.6455 2.00000 235 -1.5577 2.00000 236 -1.5311 2.00000 237 -1.4383 2.00000 238 -1.4271 2.00000 239 -1.3926 2.00000 240 -1.3592 2.00000 241 -1.3373 2.00000 242 -1.3251 2.00000 243 -1.3203 2.00000 244 -1.3194 2.00000 245 -1.3130 2.00000 246 -1.2526 2.00000 247 -1.2444 2.00000 248 -1.2279 2.00000 249 -1.2199 2.00000 250 -1.1779 2.00000 251 -1.1668 2.00000 252 -1.1557 2.00000 253 -1.1256 2.00000 254 -1.1108 2.00000 255 -1.0993 2.00000 256 -1.0976 2.00000 257 -1.0768 2.00000 258 -1.0602 2.00000 259 -1.0576 2.00000 260 -1.0432 2.00000 261 -1.0279 2.00000 262 -1.0053 2.00000 263 -1.0012 2.00000 264 -0.9882 2.00000 265 -0.9846 2.00000 266 -0.9839 2.00000 267 -0.9288 2.00000 268 -0.9088 2.00000 269 -0.8985 2.00000 270 -0.8943 2.00000 271 -0.8543 2.00000 272 -0.8400 2.00000 273 -0.8311 2.00000 274 -0.8311 2.00000 275 -0.7666 2.00000 276 -0.7506 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2.01267 6.24078 -0.004929 -0.024908 -0.004093 25.29102 5.96862 6.09020 -0.004929 0.024908 -0.004093 13.69187 5.96862 2.92440 0.004929 0.024908 0.004093 22.73857 3.20175 2.41319 0.034366 0.000520 0.014346 16.24433 3.20175 6.60141 -0.034366 0.000520 -0.014346 6.25674 4.77954 6.75199 -0.034366 -0.000520 -0.014346 12.75098 4.77954 2.56376 0.034366 -0.000520 0.014346 13.23451 -0.00000 7.65160 -0.060367 0.000000 -0.024759 5.77321 -0.00000 1.66415 0.060367 0.000000 0.024759 12.25889 -0.00000 8.92041 -0.014683 0.000000 -0.029003 6.74883 -0.00000 0.39533 0.014683 0.000000 0.029003 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7568088567 eV energy without entropy= -689.7568088567 energy(sigma->0) = -689.75680886 d Force = 0.4810371E-02[ 0.179E-02, 0.783E-02] d Energy = 0.5006025E-02-0.196E-03 d Force = 0.8031031E+01[ 0.801E+01, 0.805E+01] d Ewald = 0.1631682E+02-0.829E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4544 total energy-change (2. order) : 0.6622189E-02 (-0.2759372E-01) number of electron 559.9999999 magnetization augmentation part 35.0853767 magnetization free energy = -0.677446651072E+03 energy without entropy= -0.677446651072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5248 total energy-change (2. order) : 0.7178904E-04 (-0.6641353E-03) number of electron 559.9999999 magnetization augmentation part 35.0853767 magnetization free energy = -0.677446579282E+03 energy without entropy= -0.677446579282E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5609 2 -35.5609 3 -35.2028 4 -35.2028 5 -35.0856 6 -35.0855 7 -35.0856 8 -35.0855 9 -39.1318 10 -39.1906 11 -39.0717 12 -39.0717 13 -39.0897 14 -39.0897 15 -39.0897 16 -39.0897 17 -95.1310 18 -95.1310 19 -95.1310 20 -95.1310 21 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329 8.3695 0.00000 330 8.3943 0.00000 331 8.4312 0.00000 332 8.4523 0.00000 333 8.4799 0.00000 334 8.4976 0.00000 335 8.5067 0.00000 336 8.5094 0.00000 337 8.5753 0.00000 338 8.5843 0.00000 339 8.6657 0.00000 340 8.6720 0.00000 341 8.7014 0.00000 342 8.7253 0.00000 343 8.7375 0.00000 344 8.7435 0.00000 345 8.7810 0.00000 346 8.8364 0.00000 347 8.8407 0.00000 348 8.8780 0.00000 349 8.9115 0.00000 350 8.9931 0.00000 351 8.9935 0.00000 352 9.0368 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -28.2767 2.00000 2 -28.2767 2.00000 3 -27.9349 2.00000 4 -27.9349 2.00000 5 -27.8139 2.00000 6 -27.8139 2.00000 7 -27.8070 2.00000 8 -27.8070 2.00000 9 -23.5605 2.00000 10 -23.5529 2.00000 11 -23.5012 2.00000 12 -23.4963 2.00000 13 -23.2940 2.00000 14 -23.2872 2.00000 15 -23.2303 2.00000 16 -23.2265 2.00000 17 -20.0711 2.00000 18 -20.0479 2.00000 19 -19.9839 2.00000 20 -19.9721 2.00000 21 -19.9179 2.00000 22 -19.9149 2.00000 23 -19.8841 2.00000 24 -19.8689 2.00000 25 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energy(sigma->0) = -689.75695614 d Force = 0.3013549E-03[ 0.202E-04, 0.582E-03] d Energy = 0.1472876E-03 0.154E-03 d Force = 0.2609888E+01[ 0.261E+01, 0.261E+01] d Ewald = 0.5311662E+01-0.270E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 4352 total energy-change (2. order) : 0.4518896E-02 (-0.2958253E-01) number of electron 559.9999997 magnetization augmentation part 35.0810998 magnetization free energy = -0.677442132176E+03 energy without entropy= -0.677442132176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 5376 total energy-change (2. order) : 0.3361702E-03 (-0.9652413E-03) number of electron 559.9999997 magnetization augmentation part 35.0810998 magnetization free energy = -0.677441796005E+03 energy without entropy= -0.677441796005E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -35.5536 2 -35.5536 3 -35.1969 4 -35.1969 5 -35.0796 6 -35.0796 7 -35.0796 8 -35.0796 9 -39.1298 10 -39.1831 11 -39.0664 12 -39.0664 13 -39.0832 14 -39.0832 15 -39.0832 16 -39.0832 17 -95.1244 18 -95.1244 19 -95.1244 20 -95.1244 21 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-.239E+01 -.481E-02 -.720E-08 -.225E-02 0.137E+02 -.220E-06 -.800E+02 -.142E+02 0.154E-11 0.882E+02 0.426E+00 0.000E+00 -.815E+01 0.517E-02 0.466E-07 0.142E-02 -.137E+02 0.220E-06 0.800E+02 0.142E+02 -.802E-12 -.882E+02 -.426E+00 0.000E+00 0.815E+01 -.517E-02 -.466E-07 -.142E-02 ----------------------------------------------------------------------------------------------- -.989E-10 -.104E-09 -.192E-09 -.103E-12 -.110E-11 -.156E-12 -.799E-14 -.107E-13 0.888E-14 -.773E-11 0.107E-11 0.119E-09 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 13.48627 -0.00000 3.85722 -0.016079 0.000000 -0.008372 5.51701 -0.00000 5.45949 0.016079 0.000000 0.008372 2.88261 -0.00000 8.82450 0.002004 0.000000 0.027950 16.12068 -0.00000 0.49221 -0.002004 0.000000 -0.027950 23.07089 4.88896 7.73987 -0.002323 0.015816 -0.024434 15.90163 4.88896 1.27825 0.002323 0.015816 0.024434 5.91701 3.08905 1.42755 0.002323 -0.015816 0.024434 13.08627 3.08905 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-0.027579 13.07917 6.06089 5.69374 0.003472 0.009087 0.027579 21.37780 5.74925 0.94717 -0.000192 0.022298 0.043504 17.59472 5.74925 8.07096 0.000192 0.022298 -0.043504 7.61010 2.22877 8.22025 0.000192 -0.022298 -0.043504 11.39318 2.22877 1.09646 -0.000192 -0.022298 0.043504 20.74619 6.24980 2.27953 -0.016776 -0.010419 -0.024121 18.22634 6.24980 6.73859 0.016776 -0.010419 0.024121 8.24172 1.72822 6.88789 0.016776 0.010419 0.024121 10.76157 1.72822 2.42882 -0.016776 0.010419 -0.024121 20.47854 1.99897 5.50496 0.049247 0.009725 -0.001957 18.49398 1.99897 3.51317 -0.049247 0.009725 0.001957 8.50936 5.97905 3.66246 -0.049247 -0.009725 0.001957 10.49393 5.97905 5.65425 0.049247 -0.009725 -0.001957 20.13687 1.66509 7.00973 0.026067 0.011211 -0.004792 18.83565 1.66509 2.00840 -0.026067 0.011211 0.004792 8.85103 6.31293 2.15769 -0.026067 -0.011211 0.004792 10.15225 6.31293 7.15902 0.026067 -0.011211 -0.004792 3.70323 2.01145 3.07608 0.001983 0.004956 0.006161 15.30005 2.01145 6.24064 -0.001983 0.004956 -0.006161 25.28467 5.96657 6.09134 -0.001983 -0.004956 -0.006161 13.68785 5.96657 2.92678 0.001983 -0.004956 0.006161 22.73335 3.20174 2.41524 0.013607 0.005026 0.005845 16.23917 3.20174 6.60289 -0.013607 0.005026 -0.005845 6.25455 4.77628 6.75218 -0.013607 -0.005026 -0.005845 12.74873 4.77628 2.56453 0.013607 -0.005026 0.005845 13.22947 -0.00000 7.65050 -0.010852 0.000000 -0.033071 5.77381 -0.00000 1.66621 0.010852 0.000000 0.033071 12.25470 -0.00000 8.91925 -0.010034 0.000000 0.007152 6.74858 -0.00000 0.39746 0.010034 0.000000 -0.007152 ----------------------------------------------------------------------------------- total drift: -0.000000 -0.000000 -0.000000 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -689.7601875509 eV energy without entropy= -689.7601875509 energy(sigma->0) = -689.76018755 d Force = 0.3199673E-02[ 0.198E-02, 0.442E-02] d Energy = 0.3231407E-02-0.317E-04 d Force = 0.3244468E+01[ 0.324E+01, 0.325E+01] d Ewald = 0.6647641E+01-0.340E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003231 1 .order -0.003701 -0.004872 -0.002531 (g-gl).g = 0.166E-01 g.g = 0.220E-01 gl.gl = 0.319E-01 g(Force) = 0.207E-01 g(Stress)= 0.126E-02 ortho = 0.186E-02 gamma = 0.51896 trial = 0.21250 opt step = 0.44221 (harmonic = 0.44221) maximal distance =0.00585848 next E = -689.762026 (d E = -0.00507) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 18.3 % volume of typ 2: 5.5 % volume of typ 3: 2.3 % volume of typ 4: 2.1 % volume of typ 5: 5.8 % volume of typ 6: 0.4 % total charge # of ion s p d tot ------------------------------------------ 1 2.031 6.010 0.208 8.250 2 2.031 6.010 0.208 8.250 3 2.052 6.050 0.262 8.364 4 2.052 6.050 0.262 8.364 5 2.037 6.032 0.241 8.311 6 2.037 6.032 0.241 8.311 7 2.037 6.032 0.241 8.311 8 2.037 6.032 0.241 8.311 9 0.254 0.392 0.262 0.908 10 0.252 0.389 0.262 0.903 11 0.263 0.404 0.267 0.934 12 0.263 0.404 0.267 0.934 13 0.253 0.383 0.251 0.887 14 0.253 0.383 0.251 0.887 15 0.253 0.383 0.251 0.887 16 0.253 0.383 0.251 0.887 17 1.048 1.903 0.825 3.776 18 1.048 1.903 0.825 3.776 19 1.048 1.903 0.825 3.776 20 1.048 1.903 0.825 3.776 21 1.049 1.899 0.818 3.766 22 1.049 1.899 0.818 3.766 23 1.049 1.899 0.818 3.766 24 1.049 1.899 0.818 3.766 25 1.318 2.856 0.004 4.178 26 1.318 2.856 0.004 4.178 27 1.318 2.845 0.002 4.166 28 1.318 2.845 0.002 4.166 29 1.317 2.857 0.003 4.177 30 1.317 2.857 0.003 4.177 31 1.317 2.857 0.003 4.177 32 1.317 2.857 0.003 4.177 33 1.261 2.928 0.015 4.204 34 1.261 2.928 0.015 4.204 35 1.261 2.928 0.015 4.204 36 1.261 2.928 0.015 4.204 37 1.263 2.925 0.016 4.204 38 1.263 2.925 0.016 4.204 39 1.263 2.925 0.016 4.204 40 1.263 2.925 0.016 4.204 41 1.262 2.924 0.016 4.202 42 1.262 2.924 0.016 4.202 43 1.262 2.924 0.016 4.202 44 1.262 2.924 0.016 4.202 45 1.258 2.924 0.014 4.196 46 1.258 2.924 0.014 4.196 47 1.258 2.924 0.014 4.196 48 1.258 2.924 0.014 4.196 49 1.256 2.922 0.013 4.192 50 1.256 2.922 0.013 4.192 51 1.256 2.922 0.013 4.192 52 1.256 2.922 0.013 4.192 53 1.260 2.921 0.015 4.196 54 1.260 2.921 0.015 4.196 55 1.260 2.921 0.015 4.196 56 1.260 2.921 0.015 4.196 57 1.259 2.924 0.015 4.198 58 1.259 2.924 0.015 4.198 59 1.259 2.924 0.015 4.198 60 1.259 2.924 0.015 4.198 61 1.270 2.899 0.017 4.186 62 1.270 2.899 0.017 4.186 63 1.270 2.899 0.017 4.186 64 1.270 2.899 0.017 4.186 65 1.231 2.994 0.012 4.238 66 1.231 2.994 0.012 4.238 67 1.230 2.999 0.012 4.241 68 1.230 2.999 0.012 4.241 69 1.238 2.977 0.011 4.226 70 1.238 2.977 0.011 4.226 71 1.238 2.977 0.011 4.226 72 1.238 2.977 0.011 4.226 73 1.242 2.969 0.013 4.224 74 1.242 2.969 0.013 4.224 75 1.242 2.969 0.013 4.224 76 1.242 2.969 0.013 4.224 77 1.238 2.976 0.013 4.227 78 1.238 2.976 0.013 4.227 79 1.238 2.976 0.013 4.227 80 1.238 2.976 0.013 4.227 81 1.233 2.991 0.012 4.235 82 1.233 2.991 0.012 4.235 83 1.233 2.991 0.012 4.235 84 1.233 2.991 0.012 4.235 85 1.239 2.966 0.013 4.217 86 1.239 2.966 0.013 4.217 87 0.149 0.006 0.000 0.156 88 0.149 0.006 0.000 0.156 89 0.155 0.006 0.000 0.161 90 0.155 0.006 0.000 0.161 91 0.141 0.006 0.000 0.148 92 0.141 0.006 0.000 0.148 93 0.156 0.006 0.000 0.163 94 0.156 0.006 0.000 0.163 95 0.143 0.006 0.000 0.149 96 0.143 0.006 0.000 0.149 97 0.143 0.006 0.000 0.149 98 0.143 0.006 0.000 0.149 99 0.147 0.006 0.000 0.154 100 0.147 0.006 0.000 0.154 101 0.147 0.006 0.000 0.154 102 0.147 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 0.150 0.006 0.000 0.156 108 0.150 0.006 0.000 0.156 109 0.150 0.006 0.000 0.156 110 0.150 0.006 0.000 0.156 111 0.154 0.006 0.000 0.160 112 0.154 0.006 0.000 0.160 113 0.154 0.006 0.000 0.160 114 0.154 0.006 0.000 0.160 115 0.148 0.006 0.000 0.154 116 0.148 0.006 0.000 0.154 117 0.148 0.006 0.000 0.154 118 0.148 0.006 0.000 0.154 119 0.148 0.006 0.000 0.155 120 0.148 0.006 0.000 0.155 121 0.148 0.006 0.000 0.155 122 0.148 0.006 0.000 0.155 123 0.147 0.006 0.000 0.153 124 0.147 0.006 0.000 0.153 125 0.147 0.006 0.000 0.153 126 0.147 0.006 0.000 0.153 127 0.148 0.006 0.000 0.154 128 0.148 0.006 0.000 0.154 129 0.151 0.006 0.000 0.157 130 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 111.39 248.71 11.33 371.44 total amount of memory used by VASP MPI-rank0 632098. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 451196. kBytes fftplans : 11318. kBytes grid : 55673. kBytes one-center: 1054. kBytes wavefun : 82857. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 283328.906 User time (sec): 283231.466 System time (sec): 97.433 Elapsed time (sec): 284017.795 Maximum memory used (kb): 688548. Average memory used (kb): N/A Minor page faults: 7583259 Major page faults: 0 Voluntary context switches: 25697