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 2023.05.10 15:59:29 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_100_0.05_D2_normal_700_realspace_211_e4 PREC = Normal ENCUT = 700 IBRION = 2 NSW = 800 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-04 EDIFFG = -0.050000000000000003 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 = Auto 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 Optimization of the real space projectors (new method) maximal supplied QI-value = 16.25 optimisation between [QCUT,QGAM] = [ 13.49, 26.98] = [ 50.95,203.80] Ry Optimized for a Real-space Cutoff 1.28 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 13.489 11.234 0.33E-04 0.25E-04 0.63E-07 0 10 13.489 12.505 0.56E-04 0.48E-04 0.13E-06 1 10 13.489 167.359 0.44E-03 0.13E-02 0.17E-05 1 10 13.489 168.875 0.44E-03 0.13E-02 0.18E-05 2 9 13.489 3.435 0.16E-03 0.58E-04 0.54E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 18.90 optimisation between [QCUT,QGAM] = [ 13.42, 27.02] = [ 50.41,204.49] Ry Optimized for a Real-space Cutoff 1.14 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.417 28.265 0.11E-03 0.54E-04 0.14E-06 0 9 13.417 10.429 0.91E-04 0.37E-04 0.11E-06 1 9 13.417 13.073 0.20E-03 0.32E-03 0.97E-07 1 9 13.417 9.625 0.16E-03 0.26E-03 0.80E-07 2 8 13.417 4.652 0.41E-03 0.26E-03 0.86E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 13.49, 26.99] = [ 50.98,203.92] Ry Optimized for a Real-space Cutoff 1.07 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 187.594 0.30E-03 0.16E-03 0.81E-07 0 9 13.493 164.243 0.29E-03 0.16E-03 0.81E-07 1 8 13.493 67.533 0.16E-03 0.18E-03 0.16E-06 1 8 13.493 50.729 0.16E-03 0.18E-03 0.15E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 13.49, 26.99] = [ 50.98,203.92] Ry Optimized for a Real-space Cutoff 1.07 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 9 13.493 168.010 0.26E-03 0.15E-03 0.76E-07 0 9 13.493 164.674 0.26E-03 0.15E-03 0.74E-07 1 8 13.493 69.222 0.16E-03 0.18E-03 0.16E-06 1 8 13.493 56.786 0.16E-03 0.18E-03 0.16E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 13.37, 26.98] = [ 50.04,203.89] Ry Optimized for a Real-space Cutoff 0.98 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 13.368 20.381 0.45E-03 0.56E-03 0.97E-07 0 8 13.368 15.268 0.48E-03 0.61E-03 0.10E-06 1 7 13.368 5.964 0.33E-03 0.59E-03 0.95E-07 1 7 13.368 5.382 0.27E-03 0.50E-03 0.84E-07 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 13.34, 27.02] = [ 49.83,204.46] Ry Optimized for a Real-space Cutoff 0.93 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 13.340 19.460 0.47E-03 0.72E-04 0.17E-06 0 7 13.340 12.209 0.45E-03 0.63E-04 0.16E-06 1 7 13.340 4.655 0.21E-03 0.61E-03 0.12E-06 PAW_PBE K_sv 06Sep2000 : energy of atom 1 EATOM= -775.0067 kinetic energy error for atom= 0.0005 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 2 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 3 EATOM= -276.8230 kinetic energy error for atom= 0.0007 (will be added to EATOM!!) PAW_PBE Cl 06Sep2000 : energy of atom 4 EATOM= -409.7259 kinetic energy error for atom= 0.0011 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 5 EATOM= -432.3788 kinetic energy error for atom= 0.0091 (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_100_0.05_D2_normal_700_realspace 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 0.871 0.500 0.075- 31 3.27 32 3.27 26 3.30 25 3.33 2 4.30 2 0.490 0.500 0.166- 47 2.85 48 2.85 41 2.86 42 2.86 26 3.14 31 3.21 32 3.21 25 3.24 19 3.45 20 3.45 14 3.93 8 4.26 7 4.26 1 4.30 3 0.582 0.807 0.162- 37 2.82 47 2.87 33 2.90 84 2.92 50 2.94 45 3.00 27 3.12 85 3.18 19 3.47 17 3.49 9 3.70 8 3.97 15 4.02 6 4.26 4 0.582 0.193 0.162- 38 2.82 48 2.87 34 2.90 83 2.92 51 2.94 46 3.00 28 3.12 85 3.18 20 3.47 18 3.49 10 3.70 7 3.97 16 4.02 6 4.26 5 0.004 0.000 0.163- 39 2.91 40 2.91 45 2.94 46 2.94 27 3.27 28 3.27 30 3.30 29 3.33 17 3.57 18 3.57 13 4.04 6 4.30 6 0.385 0.000 0.073- 30 3.14 28 3.21 27 3.21 29 3.24 3 4.26 4 4.26 5 4.30 7 0.293 0.307 0.076- 48 2.86 57 2.92 77 2.94 31 3.12 10 3.70 4 3.97 2 4.26 8 0.293 0.693 0.076- 47 2.86 56 2.92 78 2.94 32 3.12 9 3.70 3 3.97 2 4.26 9 0.938 0.750 0.119- 56 2.04 84 2.04 78 2.08 50 2.08 45 2.10 8 3.70 3 3.70 10 0.938 0.250 0.119- 57 2.04 83 2.04 77 2.08 51 2.08 46 2.10 7 3.70 4 3.70 11 0.129 0.750 0.316- 58 2.02 52 2.07 35 2.07 81 2.09 43 2.12 62 2.14 12 0.129 0.250 0.316- 59 2.02 53 2.07 36 2.07 82 2.09 44 2.12 63 2.14 13 0.875 0.000 0.317- 75 2.02 76 2.02 39 2.09 40 2.09 64 2.09 65 2.09 5 4.04 14 0.375 0.500 0.317- 49 2.07 74 2.07 41 2.08 66 2.08 67 2.08 42 2.08 2 3.93 15 0.621 0.750 0.318- 33 2.02 79 2.07 60 2.07 54 2.09 68 2.12 37 2.14 3 4.02 16 0.621 0.250 0.318- 34 2.02 80 2.07 61 2.07 55 2.09 69 2.12 38 2.14 4 4.02 17 0.881 0.829 0.241- 35 1.48 37 1.48 45 1.49 39 1.50 3 3.49 5 3.57 18 0.881 0.171 0.241- 36 1.48 38 1.48 46 1.49 40 1.50 4 3.49 5 3.57 19 0.387 0.671 0.240- 47 1.47 33 1.48 43 1.50 41 1.51 2 3.45 3 3.47 20 0.387 0.329 0.240- 48 1.47 34 1.48 44 1.50 42 1.51 2 3.45 4 3.47 21 0.869 0.829 0.393- 60 1.48 62 1.48 70 1.49 64 1.50 22 0.869 0.171 0.393- 61 1.48 63 1.48 71 1.49 65 1.50 23 0.363 0.671 0.394- 72 1.47 58 1.48 68 1.50 66 1.51 24 0.363 0.329 0.394- 73 1.47 59 1.48 69 1.50 67 1.51 25 0.154 0.500 0.152- 2 3.24 1 3.33 26 0.801 0.500 0.205- 2 3.14 1 3.30 27 0.288 0.889 0.172- 3 3.12 6 3.21 5 3.27 28 0.288 0.111 0.172- 4 3.12 6 3.21 5 3.27 29 0.721 0.000 0.086- 6 3.24 5 3.33 30 0.074 0.000 0.034- 6 3.14 5 3.30 31 0.587 0.389 0.066- 7 3.12 2 3.21 1 3.27 32 0.587 0.611 0.066- 8 3.12 2 3.21 1 3.27 33 0.472 0.740 0.262- 19 1.48 15 2.02 3 2.90 34 0.472 0.260 0.262- 20 1.48 16 2.02 4 2.90 35 0.968 0.760 0.261- 17 1.48 11 2.07 36 0.968 0.240 0.261- 18 1.48 12 2.07 37 0.735 0.817 0.259- 17 1.48 15 2.14 3 2.82 38 0.735 0.183 0.259- 18 1.48 16 2.14 4 2.82 39 0.937 0.911 0.261- 17 1.50 13 2.09 5 2.91 40 0.937 0.089 0.261- 18 1.50 13 2.09 5 2.91 41 0.441 0.590 0.262- 19 1.51 14 2.08 2 2.86 42 0.441 0.410 0.262- 20 1.51 14 2.08 2 2.86 43 0.238 0.684 0.256- 19 1.50 11 2.12 44 0.238 0.316 0.256- 20 1.50 12 2.12 45 0.888 0.833 0.181- 17 1.49 9 2.10 5 2.94 3 3.00 46 0.888 0.167 0.181- 18 1.49 10 2.10 5 2.94 4 3.00 47 0.402 0.668 0.181- 19 1.47 2 2.85 8 2.86 3 2.87 48 0.402 0.332 0.181- 20 1.47 2 2.85 7 2.86 4 2.87 49 0.181 0.500 0.281- 88 0.98 87 0.98 14 2.07 50 0.783 0.671 0.148- 91 0.99 89 1.00 9 2.08 3 2.94 51 0.783 0.329 0.148- 92 0.99 90 1.00 10 2.08 4 2.94 52 0.205 0.864 0.289- 95 0.99 93 1.00 11 2.07 53 0.205 0.136 0.289- 96 0.99 94 1.00 12 2.07 54 0.711 0.638 0.295- 99 0.98 97 0.98 15 2.09 55 0.711 0.362 0.295- 100 0.98 98 0.98 16 2.09 56 0.085 0.686 0.161- 103 0.98 101 0.99 9 2.04 8 2.92 57 0.085 0.314 0.161- 104 0.98 102 0.99 10 2.04 7 2.92 58 0.278 0.740 0.372- 23 1.48 11 2.02 59 0.278 0.260 0.372- 24 1.48 12 2.02 60 0.782 0.760 0.373- 21 1.48 15 2.07 61 0.782 0.240 0.373- 22 1.48 16 2.07 62 0.015 0.817 0.375- 21 1.48 11 2.14 63 0.015 0.183 0.375- 22 1.48 12 2.14 64 0.813 0.911 0.373- 21 1.50 13 2.09 65 0.813 0.089 0.373- 22 1.50 13 2.09 66 0.309 0.590 0.371- 23 1.51 14 2.08 67 0.309 0.410 0.371- 24 1.51 14 2.08 68 0.512 0.684 0.378- 23 1.50 15 2.12 69 0.512 0.316 0.378- 24 1.50 16 2.12 70 0.862 0.833 0.453- 21 1.49 71 0.862 0.167 0.453- 22 1.49 72 0.348 0.668 0.453- 23 1.47 73 0.348 0.332 0.453- 24 1.47 74 0.569 0.500 0.353- 106 0.98 105 0.98 14 2.07 75 0.678 0.000 0.288- 109 0.98 107 1.00 13 2.02 76 0.072 0.000 0.345- 110 0.98 108 1.00 13 2.02 77 0.092 0.171 0.090- 113 0.99 111 1.00 10 2.08 7 2.94 78 0.092 0.829 0.090- 114 0.99 112 1.00 9 2.08 8 2.94 79 0.545 0.864 0.344- 117 0.99 115 1.00 15 2.07 80 0.545 0.136 0.344- 118 0.99 116 1.00 16 2.07 81 0.039 0.638 0.339- 121 0.98 119 0.98 11 2.09 82 0.039 0.362 0.339- 122 0.98 120 0.98 12 2.09 83 0.790 0.186 0.077- 125 0.98 123 0.99 10 2.04 4 2.92 84 0.790 0.814 0.077- 126 0.98 124 0.99 9 2.04 3 2.92 85 0.574 0.000 0.193- 129 0.98 127 1.00 3 3.18 4 3.18 86 0.176 0.000 0.441- 130 0.98 128 1.00 87 0.173 0.500 0.242- 49 0.98 88 0.087 0.500 0.295- 49 0.98 89 0.714 0.653 0.120- 50 1.00 90 0.714 0.347 0.120- 51 1.00 91 0.800 0.621 0.170- 50 0.99 92 0.800 0.379 0.170- 51 0.99 93 0.258 0.862 0.255- 52 1.00 94 0.258 0.138 0.255- 53 1.00 95 0.117 0.891 0.279- 52 0.99 96 0.117 0.109 0.279- 53 0.99 97 0.793 0.636 0.271- 54 0.98 98 0.793 0.364 0.271- 55 0.98 99 0.638 0.606 0.277- 54 0.98 100 0.638 0.394 0.277- 55 0.98 101 0.095 0.625 0.158- 56 0.99 102 0.095 0.375 0.158- 57 0.99 103 0.125 0.699 0.197- 56 0.98 104 0.125 0.301 0.197- 57 0.98 105 0.577 0.500 0.392- 74 0.98 106 0.663 0.500 0.339- 74 0.98 107 0.648 0.000 0.250- 75 1.00 108 0.102 0.000 0.383- 76 1.00 109 0.591 0.000 0.309- 75 0.98 110 0.159 0.000 0.325- 76 0.98 111 0.161 0.153 0.118- 77 1.00 112 0.161 0.847 0.118- 78 1.00 113 0.075 0.121 0.068- 77 0.99 114 0.075 0.879 0.068- 78 0.99 115 0.492 0.862 0.378- 79 1.00 116 0.492 0.138 0.378- 80 1.00 117 0.633 0.891 0.354- 79 0.99 118 0.633 0.109 0.354- 80 0.99 119 0.957 0.636 0.363- 81 0.98 120 0.957 0.364 0.363- 82 0.98 121 0.112 0.606 0.357- 81 0.98 122 0.112 0.394 0.357- 82 0.98 123 0.780 0.125 0.081- 83 0.99 124 0.780 0.875 0.081- 84 0.99 125 0.750 0.199 0.042- 83 0.98 126 0.750 0.801 0.042- 84 0.98 127 0.616 0.000 0.156- 85 1.00 128 0.134 0.000 0.478- 86 1.00 129 0.472 0.000 0.190- 85 0.98 130 0.278 0.000 0.444- 86 0.98 LATTYP: Found a simple orthorhombic cell. ALAT = 9.6018300000 B/A-ratio = 1.6721395817 C/A-ratio = 2.6036703420 Lattice vectors: A1 = ( 9.6018300000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 16.0556000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 25.0000000000) 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 simple orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1h. 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 simple orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 2 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1h. Subroutine INISYM returns: Found 2 space group operations (whereof 2 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 3854.0785 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 position of ions in fractional coordinates (direct lattice) 0.870975690 0.500000000 0.075325580 0.489779100 0.500000000 0.165862100 0.582097000 0.807465180 0.162412320 0.582097000 0.192534820 0.162412320 0.004024310 0.000000000 0.163103420 0.385220900 0.000000000 0.072566900 0.292903000 0.307465180 0.076016680 0.292903000 0.692534820 0.076016680 0.937500000 0.750000000 0.119214500 0.937500000 0.250000000 0.119214500 0.128950020 0.750200560 0.315605500 0.128950020 0.249799440 0.315605500 0.875000000 0.000000000 0.316905000 0.375000000 0.500000000 0.316905000 0.621049980 0.750200560 0.318204500 0.621049980 0.249799440 0.318204500 0.881030880 0.828855140 0.240858690 0.881030880 0.171144860 0.240858690 0.387150980 0.671077060 0.239734550 0.387150980 0.328922940 0.239734550 0.868969120 0.828855140 0.392951310 0.868969120 0.171144860 0.392951310 0.362849020 0.671077060 0.394075450 0.362849020 0.328922940 0.394075450 0.153838280 0.500000000 0.152217440 0.800552110 0.500000000 0.204542800 0.287615730 0.888710210 0.172347990 0.287615730 0.111289790 0.172347990 0.721161720 0.000000000 0.086211560 0.074447890 0.000000000 0.033886200 0.587384270 0.388710210 0.066081010 0.587384270 0.611289790 0.066081010 0.471778210 0.740357170 0.261576800 0.471778210 0.259642830 0.261576800 0.968250600 0.759698550 0.260620030 0.968250600 0.240301450 0.260620030 0.735022440 0.817473710 0.258675750 0.735022440 0.182526290 0.258675750 0.937110850 0.910532350 0.260901420 0.937110850 0.089467650 0.260901420 0.440670540 0.590125890 0.262484850 0.440670540 0.409874110 0.262484850 0.238246630 0.683611640 0.255772930 0.238246630 0.316388360 0.255772930 0.887902930 0.833272600 0.181253380 0.887902930 0.166727400 0.181253380 0.402036480 0.667740110 0.181109390 0.402036480 0.332259890 0.181109390 0.181232880 0.500000000 0.280678360 0.783005950 0.671202390 0.148010650 0.783005950 0.328797610 0.148010650 0.204907570 0.863829300 0.289484910 0.204907570 0.136170700 0.289484910 0.711298600 0.637808180 0.294615990 0.711298600 0.362191820 0.294615990 0.085480540 0.686458910 0.161203150 0.085480540 0.313541090 0.161203150 0.278221790 0.740357170 0.372233200 0.278221790 0.259642830 0.372233200 0.781749400 0.759698550 0.373189970 0.781749400 0.240301450 0.373189970 0.014977560 0.817473710 0.375134250 0.014977560 0.182526290 0.375134250 0.812889150 0.910532350 0.372908580 0.812889150 0.089467650 0.372908580 0.309329460 0.590125890 0.371325150 0.309329460 0.409874110 0.371325150 0.511753370 0.683611640 0.378037070 0.511753370 0.316388360 0.378037070 0.862097070 0.833272600 0.452556620 0.862097070 0.166727400 0.452556620 0.347963520 0.667740110 0.452700610 0.347963520 0.332259890 0.452700610 0.568767120 0.500000000 0.353131640 0.677914880 0.000000000 0.288472600 0.072085120 0.000000000 0.345337400 0.091994050 0.171202390 0.090418350 0.091994050 0.828797610 0.090418350 0.545092430 0.863829300 0.344325090 0.545092430 0.136170700 0.344325090 0.038701400 0.637808180 0.339194010 0.038701400 0.362191820 0.339194010 0.789519460 0.186458910 0.077225850 0.789519460 0.813541090 0.077225850 0.573645490 0.000000000 0.192688990 0.176354510 0.000000000 0.441121010 0.172869880 0.500000000 0.241510050 0.086650660 0.500000000 0.295046520 0.714137460 0.652908630 0.120451880 0.714137460 0.347091370 0.120451880 0.800203200 0.620872400 0.169960000 0.800203200 0.379127600 0.169960000 0.258454560 0.861709210 0.255387660 0.258454560 0.138290790 0.255387660 0.116906650 0.891175810 0.279335410 0.116906650 0.108824190 0.279335410 0.793067400 0.636171400 0.271049330 0.793067400 0.363828600 0.271049330 0.637583920 0.605716950 0.276937060 0.637583920 0.394283050 0.276937060 0.095168000 0.625306060 0.157789350 0.095168000 0.374693940 0.157789350 0.125139530 0.699067250 0.196506240 0.125139530 0.300932750 0.196506240 0.577130120 0.500000000 0.392299950 0.663349340 0.500000000 0.338763480 0.647903150 0.000000000 0.250348850 0.102096850 0.000000000 0.383461150 0.591208630 0.000000000 0.309004290 0.158791370 0.000000000 0.324805710 0.160862540 0.152908630 0.117977120 0.160862540 0.847091370 0.117977120 0.074796800 0.120872400 0.068469000 0.074796800 0.879127600 0.068469000 0.491545440 0.861709210 0.378422340 0.491545440 0.138290790 0.378422340 0.633093350 0.891175810 0.354474590 0.633093350 0.108824190 0.354474590 0.956932600 0.636171400 0.362760670 0.956932600 0.363828600 0.362760670 0.112416080 0.605716950 0.356872940 0.112416080 0.394283050 0.356872940 0.779832000 0.125306060 0.080639650 0.779832000 0.874693940 0.080639650 0.749860470 0.199067250 0.041922760 0.749860470 0.800932750 0.041922760 0.615556580 0.000000000 0.156145460 0.134443420 0.000000000 0.477664540 0.471843900 0.000000000 0.189865120 0.278156100 0.000000000 0.443944880 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 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Grid dimensions read from file: generate k-points for: 2 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.052073407 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.040000000 0.000000000 0.000000000 1.000000000 Length of vectors 0.052073407 0.062283565 0.040000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 2 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.052073 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 2 k-points in BZ NKDIM = 2 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 = ****** max r-space proj IRMAX = 2623 max aug-charges IRDMAX= 13721 dimension x,y,z NGX = 64 NGY = 108 NGZ = 162 dimension x,y,z NGXF= 128 NGYF= 216 NGZF= 324 support grid NGXF= 128 NGYF= 216 NGZF= 324 ions per type = 8 8 8 8 54 44 NGX,Y,Z is equivalent to a cutoff of 11.08, 11.18, 10.77 a.u. NGXF,Y,Z is equivalent to a cutoff of 22.16, 22.37, 21.55 a.u. SYSTEM = kainite_100_0.05_D2_normal_700_realspace POSCAR = kainite_100_0.05_D2_normal_700_realspace 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 = 700.0 eV 51.45 Ry 7.17 a.u. 20.71 34.64 53.93*2*pi/ulx,y,z ENINI = 700.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-03 stopping-criterion for ELM LREAL = T 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 = -0.00050 -0.00050 -0.00050 -0.00050 ROPT = -0.00050 -0.00050 Ionic relaxation EDIFFG = -.5E-01 stopping-criterion for IOM NSW = 800 number of steps for IOM NBLOCK = 1; KBLOCK = 800 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 = 2 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= -0.211E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 10.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 39.10 24.30 32.07 35.45 16.00 1.00 Ionic Valenz ZVAL = 9.00 2.00 6.00 7.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 2.03 1.36 1.02 0.99 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 1.00 1.00 NELECT = 560.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 0; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 29.65 200.07 Fermi-wavevector in a.u.,A,eV,Ry = 0.860658 1.626408 10.078275 0.740732 Thomas-Fermi vector in A = 1.978196 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 real space projection 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 : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.500 0.05207341 0.00000000 0.00000000 0.500 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.500 0.50000000 0.00000000 0.00000000 0.500 position of ions in fractional coordinates (direct lattice) 0.87097569 0.50000000 0.07532558 0.48977910 0.50000000 0.16586210 0.58209700 0.80746518 0.16241232 0.58209700 0.19253482 0.16241232 0.00402431 0.00000000 0.16310342 0.38522090 0.00000000 0.07256690 0.29290300 0.30746518 0.07601668 0.29290300 0.69253482 0.07601668 0.93750000 0.75000000 0.11921450 0.93750000 0.25000000 0.11921450 0.12895002 0.75020056 0.31560550 0.12895002 0.24979944 0.31560550 0.87500000 0.00000000 0.31690500 0.37500000 0.50000000 0.31690500 0.62104998 0.75020056 0.31820450 0.62104998 0.24979944 0.31820450 0.88103088 0.82885514 0.24085869 0.88103088 0.17114486 0.24085869 0.38715098 0.67107706 0.23973455 0.38715098 0.32892294 0.23973455 0.86896912 0.82885514 0.39295131 0.86896912 0.17114486 0.39295131 0.36284902 0.67107706 0.39407545 0.36284902 0.32892294 0.39407545 0.15383828 0.50000000 0.15221744 0.80055211 0.50000000 0.20454280 0.28761573 0.88871021 0.17234799 0.28761573 0.11128979 0.17234799 0.72116172 0.00000000 0.08621156 0.07444789 0.00000000 0.03388620 0.58738427 0.38871021 0.06608101 0.58738427 0.61128979 0.06608101 0.47177821 0.74035717 0.26157680 0.47177821 0.25964283 0.26157680 0.96825060 0.75969855 0.26062003 0.96825060 0.24030145 0.26062003 0.73502244 0.81747371 0.25867575 0.73502244 0.18252629 0.25867575 0.93711085 0.91053235 0.26090142 0.93711085 0.08946765 0.26090142 0.44067054 0.59012589 0.26248485 0.44067054 0.40987411 0.26248485 0.23824663 0.68361164 0.25577293 0.23824663 0.31638836 0.25577293 0.88790293 0.83327260 0.18125338 0.88790293 0.16672740 0.18125338 0.40203648 0.66774011 0.18110939 0.40203648 0.33225989 0.18110939 0.18123288 0.50000000 0.28067836 0.78300595 0.67120239 0.14801065 0.78300595 0.32879761 0.14801065 0.20490757 0.86382930 0.28948491 0.20490757 0.13617070 0.28948491 0.71129860 0.63780818 0.29461599 0.71129860 0.36219182 0.29461599 0.08548054 0.68645891 0.16120315 0.08548054 0.31354109 0.16120315 0.27822179 0.74035717 0.37223320 0.27822179 0.25964283 0.37223320 0.78174940 0.75969855 0.37318997 0.78174940 0.24030145 0.37318997 0.01497756 0.81747371 0.37513425 0.01497756 0.18252629 0.37513425 0.81288915 0.91053235 0.37290858 0.81288915 0.08946765 0.37290858 0.30932946 0.59012589 0.37132515 0.30932946 0.40987411 0.37132515 0.51175337 0.68361164 0.37803707 0.51175337 0.31638836 0.37803707 0.86209707 0.83327260 0.45255662 0.86209707 0.16672740 0.45255662 0.34796352 0.66774011 0.45270061 0.34796352 0.33225989 0.45270061 0.56876712 0.50000000 0.35313164 0.67791488 0.00000000 0.28847260 0.07208512 0.00000000 0.34533740 0.09199405 0.17120239 0.09041835 0.09199405 0.82879761 0.09041835 0.54509243 0.86382930 0.34432509 0.54509243 0.13617070 0.34432509 0.03870140 0.63780818 0.33919401 0.03870140 0.36219182 0.33919401 0.78951946 0.18645891 0.07722585 0.78951946 0.81354109 0.07722585 0.57364549 0.00000000 0.19268899 0.17635451 0.00000000 0.44112101 0.17286988 0.50000000 0.24151005 0.08665066 0.50000000 0.29504652 0.71413746 0.65290863 0.12045188 0.71413746 0.34709137 0.12045188 0.80020320 0.62087240 0.16996000 0.80020320 0.37912760 0.16996000 0.25845456 0.86170921 0.25538766 0.25845456 0.13829079 0.25538766 0.11690665 0.89117581 0.27933541 0.11690665 0.10882419 0.27933541 0.79306740 0.63617140 0.27104933 0.79306740 0.36382860 0.27104933 0.63758392 0.60571695 0.27693706 0.63758392 0.39428305 0.27693706 0.09516800 0.62530606 0.15778935 0.09516800 0.37469394 0.15778935 0.12513953 0.69906725 0.19650624 0.12513953 0.30093275 0.19650624 0.57713012 0.50000000 0.39229995 0.66334934 0.50000000 0.33876348 0.64790315 0.00000000 0.25034885 0.10209685 0.00000000 0.38346115 0.59120863 0.00000000 0.30900429 0.15879137 0.00000000 0.32480571 0.16086254 0.15290863 0.11797712 0.16086254 0.84709137 0.11797712 0.07479680 0.12087240 0.06846900 0.07479680 0.87912760 0.06846900 0.49154544 0.86170921 0.37842234 0.49154544 0.13829079 0.37842234 0.63309335 0.89117581 0.35447459 0.63309335 0.10882419 0.35447459 0.95693260 0.63617140 0.36276067 0.95693260 0.36382860 0.36276067 0.11241608 0.60571695 0.35687294 0.11241608 0.39428305 0.35687294 0.77983200 0.12530606 0.08063965 0.77983200 0.87469394 0.08063965 0.74986047 0.19906725 0.04192276 0.74986047 0.80093275 0.04192276 0.61555658 0.00000000 0.15614546 0.13444342 0.00000000 0.47766454 0.47184390 0.00000000 0.18986512 0.27815610 0.00000000 0.44394488 position of ions in cartesian coordinates (Angst): 8.36296051 8.02780000 1.88313950 4.70277566 8.02780000 4.14655250 5.58919644 12.96433794 4.06030800 5.58919644 3.09126206 4.06030800 0.03864074 0.00000000 4.07758550 3.69882559 0.00000000 1.81417250 2.81240481 4.93653794 1.90041700 2.81240481 11.11906206 1.90041700 9.00171562 12.04170000 2.98036250 9.00171562 4.01390000 2.98036250 1.23815617 12.04492011 7.89013750 1.23815617 4.01067989 7.89013750 8.40160125 0.00000000 7.92262500 3.60068625 8.02780000 7.92262500 5.96321633 12.04492011 7.95511250 5.96321633 4.01067989 7.95511250 8.45950873 13.30776659 6.02146725 8.45950873 2.74783341 6.02146725 3.71735789 10.77454484 5.99336375 3.71735789 5.28105516 5.99336375 8.34369377 13.30776659 9.82378275 8.34369377 2.74783341 9.82378275 3.48401461 10.77454484 9.85188625 3.48401461 5.28105516 9.85188625 1.47712901 8.02780000 3.80543600 7.68676527 8.02780000 5.11357000 2.76163734 14.26877565 4.30869975 2.76163734 1.78682435 4.30869975 6.92447224 0.00000000 2.15528900 0.71483598 0.00000000 0.84715500 5.63996391 6.24097565 1.65202525 5.63996391 9.81462435 1.65202525 4.52993417 11.88687858 6.53942000 4.52993417 4.16872142 6.53942000 9.29697766 12.19741604 6.51550075 9.29697766 3.85818396 6.51550075 7.05756052 13.12503090 6.46689375 7.05756052 2.93056910 6.46689375 8.99797907 14.61914320 6.52253550 8.99797907 1.43645680 6.52253550 4.23124361 9.47482524 6.56212125 4.23124361 6.58077476 6.56212125 2.28760364 10.97579505 6.39432325 2.28760364 5.07980495 6.39432325 8.52549299 13.37869156 4.53133450 8.52549299 2.67690844 4.53133450 3.86028593 10.72096811 4.52773475 3.86028593 5.33463189 4.52773475 1.74016730 8.02780000 7.01695900 7.51829002 10.77655709 3.70026625 7.51829002 5.27904291 3.70026625 1.96748765 13.86929771 7.23712275 1.96748765 2.18630229 7.23712275 6.82976824 10.24039301 7.36539975 6.82976824 5.81520699 7.36539975 0.82076961 11.02150968 4.03007875 0.82076961 5.03409032 4.03007875 2.67143833 11.88687858 9.30583000 2.67143833 4.16872142 9.30583000 7.50622484 12.19741604 9.32974925 7.50622484 3.85818396 9.32974925 0.14381198 13.12503090 9.37835625 0.14381198 2.93056910 9.37835625 7.80522343 14.61914320 9.32271450 7.80522343 1.43645680 9.32271450 2.97012889 9.47482524 9.28312875 2.97012889 6.58077476 9.28312875 4.91376886 10.97579505 9.45092675 4.91376886 5.07980495 9.45092675 8.27770951 13.37869156 11.31391550 8.27770951 2.67690844 11.31391550 3.34108657 10.72096811 11.31751525 3.34108657 5.33463189 11.31751525 5.46120520 8.02780000 8.82829100 6.50922343 0.00000000 7.21181500 0.69214907 0.00000000 8.63343500 0.88331123 2.74875709 2.26045875 0.88331123 13.30684291 2.26045875 5.23388485 13.86929771 8.60812725 5.23388485 2.18630229 8.60812725 0.37160426 10.24039301 8.47985025 0.37160426 5.81520699 8.47985025 7.58083164 2.99370968 1.93064625 7.58083164 13.06189032 1.93064625 5.50804648 0.00000000 4.81722475 1.69332602 0.00000000 11.02802525 1.65986720 8.02780000 6.03775125 0.83200491 8.02780000 7.37616300 6.85702649 10.48283980 3.01129700 6.85702649 5.57276020 3.01129700 7.68341509 9.96847891 4.24900000 7.68341509 6.08712109 4.24900000 2.48163675 13.83525839 6.38469150 2.48163675 2.22034161 6.38469150 1.12251778 14.30836234 6.98338525 1.12251778 1.74723766 6.98338525 7.61489835 10.21411353 6.77623325 7.61489835 5.84148647 6.77623325 6.12197241 9.72514906 6.92342650 6.12197241 6.33045094 6.92342650 0.91378696 10.03966398 3.94473375 0.91378696 6.01593602 3.94473375 1.20156849 11.22394414 4.91265600 1.20156849 4.83165586 4.91265600 5.54150530 8.02780000 9.80749875 6.36936759 8.02780000 8.46908700 6.22105590 0.00000000 6.25872125 0.98031660 0.00000000 9.58652875 5.67668476 0.00000000 7.72510725 1.52468774 0.00000000 8.12014275 1.54457476 2.45503980 2.94942800 1.54457476 13.60056020 2.94942800 0.71818616 1.94067891 1.71172500 0.71818616 14.11492109 1.71172500 4.71973575 13.83525839 9.46055850 4.71973575 2.22034161 9.46055850 6.07885472 14.30836234 8.86186475 6.07885472 1.74723766 8.86186475 9.18830415 10.21411353 9.06901675 9.18830415 5.84148647 9.06901675 1.07940009 9.72514906 8.92182350 1.07940009 6.33045094 8.92182350 7.48781429 2.01186398 2.01599125 7.48781429 14.04373602 2.01599125 7.20003276 3.19614414 1.04806900 7.20003276 12.85945586 1.04806900 5.91046964 0.00000000 3.90363650 1.29090286 0.00000000 11.94161350 4.53056491 0.00000000 4.74662800 2.67080759 0.00000000 11.09862200 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 162019 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 162058 maximum and minimum number of plane-waves per node : 162058 162019 maximum number of plane-waves: 162058 maximum index in each direction: IXMAX= 20 IYMAX= 34 IZMAX= 53 IXMIN= -21 IYMIN= -34 IZMIN= -53 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 84 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 216 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 189508. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 17407. kBytes fftplans : 13974. kBytes grid : 69672. kBytes one-center: 1054. kBytes wavefun : 57401. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 41 NGY = 69 NGZ =107 (NGX =128 NGY =216 NGZ =324) gives a total of 302703 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 non-local projection operator 2516 Maximum index for augmentation-charges 665 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.113 Maximum number of real-space cells 4x 3x 2 Maximum number of reciprocal cells 2x 3x 4 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6148594E+04 (-0.2684943E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -150692.68837665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1775.99806576 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.03838226 eigenvalues EBANDS = -1579.29623202 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6148.59425023 eV energy without entropy = 6148.63263250 energy(sigma->0) = 6148.61344137 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.5827967E+04 (-0.5639456E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -150692.68837665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1775.99806576 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7407.30132545 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 320.62753907 eV energy without entropy = 320.62753907 energy(sigma->0) = 320.62753907 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1043047E+04 (-0.1039791E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -150692.68837665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1775.99806576 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8450.34825513 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -722.41939061 eV energy without entropy = -722.41939061 energy(sigma->0) = -722.41939061 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2885955E+02 (-0.2876925E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -150692.68837665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1775.99806576 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8479.20780224 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -751.27893772 eV energy without entropy = -751.27893772 energy(sigma->0) = -751.27893772 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) :-0.1124464E+01 (-0.1123799E+01) number of electron 559.9999923 magnetization augmentation part 42.5916747 magnetization Broyden mixing: rms(total) = 0.12636E+02 rms(broyden)= 0.12635E+02 rms(prec ) = 0.12781E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -150692.68837665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1775.99806576 PAW double counting = 28424.29584886 -28041.94105305 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8480.33226645 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -752.40340193 eV energy without entropy = -752.40340193 energy(sigma->0) = -752.40340193 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8316702E+02 (-0.3709384E+02) number of electron 559.9999934 magnetization augmentation part 35.1201767 magnetization Broyden mixing: rms(total) = 0.75287E+01 rms(broyden)= 0.75286E+01 rms(prec ) = 0.75493E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6611 1.6611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -151659.00068324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1837.17697535 PAW double counting = 41164.97255965 -40805.49130215 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7469.15831546 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -669.23638624 eV energy without entropy = -669.23638624 energy(sigma->0) = -669.23638624 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3332921E+01 (-0.2289696E+01) number of electron 559.9999934 magnetization augmentation part 34.9137123 magnetization Broyden mixing: rms(total) = 0.12223E+01 rms(broyden)= 0.12223E+01 rms(prec ) = 0.12603E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4132 1.1058 1.7205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -151944.92079953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1850.16384934 PAW double counting = 59964.01745078 -59606.39354637 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7191.03479878 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -665.90346495 eV energy without entropy = -665.90346495 energy(sigma->0) = -665.90346495 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1130965E+01 (-0.2404307E+00) number of electron 559.9999934 magnetization augmentation part 35.0138906 magnetization Broyden mixing: rms(total) = 0.42439E+00 rms(broyden)= 0.42438E+00 rms(prec ) = 0.47456E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5448 1.0236 1.7507 1.8601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152028.36258930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1851.93284136 PAW double counting = 62958.33168370 -62601.65077865 entropy T*S EENTRO = -0.00001121 eigenvalues EBANDS = -7107.28802576 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.77250025 eV energy without entropy = -664.77248905 energy(sigma->0) = -664.77249465 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6022088E+00 (-0.1389693E+01) number of electron 559.9999936 magnetization augmentation part 34.0856857 magnetization Broyden mixing: rms(total) = 0.13450E+01 rms(broyden)= 0.13449E+01 rms(prec ) = 0.16360E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1642 1.8328 1.7803 1.0218 0.0219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152127.98532753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.18733405 PAW double counting = 63971.40779178 -63615.42741460 entropy T*S EENTRO = -0.09568142 eigenvalues EBANDS = -7009.72579091 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -665.37470903 eV energy without entropy = -665.27902761 energy(sigma->0) = -665.32686832 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6981039E+00 (-0.4081263E+00) number of electron 559.9999935 magnetization augmentation part 34.5285978 magnetization Broyden mixing: rms(total) = 0.50246E+00 rms(broyden)= 0.50234E+00 rms(prec ) = 0.60502E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9702 1.8010 1.8010 1.0170 0.1161 0.1161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152121.50677920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1853.91851333 PAW double counting = 63938.33833246 -63582.24333816 entropy T*S EENTRO = -0.08662993 eigenvalues EBANDS = -7015.36108322 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.67660512 eV energy without entropy = -664.58997519 energy(sigma->0) = -664.63329016 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.8064878E-01 (-0.1435331E+00) number of electron 559.9999935 magnetization augmentation part 34.5537749 magnetization Broyden mixing: rms(total) = 0.62563E+00 rms(broyden)= 0.62562E+00 rms(prec ) = 0.74303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9037 1.7770 1.7770 1.0217 0.3882 0.3882 0.0704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152116.23475982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1853.65917309 PAW double counting = 63870.96813744 -63514.67598954 entropy T*S EENTRO = -0.07766208 eigenvalues EBANDS = -7020.49923503 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.59595634 eV energy without entropy = -664.51829426 energy(sigma->0) = -664.55712530 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1810194E+00 (-0.5381260E-01) number of electron 559.9999934 magnetization augmentation part 34.7631215 magnetization Broyden mixing: rms(total) = 0.28810E+00 rms(broyden)= 0.28806E+00 rms(prec ) = 0.32881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9922 1.9234 1.9234 1.1020 0.9467 0.4893 0.4893 0.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152118.37671720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1853.69767657 PAW double counting = 63823.90186070 -63467.37845958 entropy T*S EENTRO = -0.05919195 eigenvalues EBANDS = -7018.46448503 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.41493690 eV energy without entropy = -664.35574495 energy(sigma->0) = -664.38534092 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1719644E-01 (-0.7801162E-01) number of electron 559.9999935 magnetization augmentation part 34.7267356 magnetization Broyden mixing: rms(total) = 0.28369E+00 rms(broyden)= 0.28358E+00 rms(prec ) = 0.33337E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0075 2.1215 1.9290 1.0590 1.0590 1.0639 0.3778 0.3778 0.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152147.55417569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.19018702 PAW double counting = 63996.86807666 -63640.01205206 entropy T*S EENTRO = -0.06694800 eigenvalues EBANDS = -6990.12160087 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.43213333 eV energy without entropy = -664.36518533 energy(sigma->0) = -664.39865933 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3286943E-01 (-0.8394637E-01) number of electron 559.9999934 magnetization augmentation part 34.8356433 magnetization Broyden mixing: rms(total) = 0.13592E+00 rms(broyden)= 0.13584E+00 rms(prec ) = 0.15706E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9918 2.3588 1.7667 1.1126 1.1126 1.0725 0.6981 0.3667 0.3667 0.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152153.13144925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.17719278 PAW double counting = 64061.61772544 -63704.56447232 entropy T*S EENTRO = -0.05348708 eigenvalues EBANDS = -6984.70915307 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.39926391 eV energy without entropy = -664.34577682 energy(sigma->0) = -664.37252037 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1605004E-02 (-0.3053016E-02) number of electron 559.9999934 magnetization augmentation part 34.8213331 magnetization Broyden mixing: rms(total) = 0.10531E+00 rms(broyden)= 0.10531E+00 rms(prec ) = 0.12341E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9575 2.4104 1.7633 1.2134 1.2134 1.0290 0.5757 0.5757 0.3610 0.3610 0.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152163.09517574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.29414677 PAW double counting = 64091.30697614 -63734.23550692 entropy T*S EENTRO = -0.05644036 eigenvalues EBANDS = -6974.87924841 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.40086891 eV energy without entropy = -664.34442855 energy(sigma->0) = -664.37264873 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1330699E-02 (-0.1604528E-02) number of electron 559.9999934 magnetization augmentation part 34.8467248 magnetization Broyden mixing: rms(total) = 0.62320E-01 rms(broyden)= 0.62313E-01 rms(prec ) = 0.72505E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0081 2.2718 2.0561 1.3829 1.3829 1.1464 0.9831 0.6752 0.3654 0.3654 0.3882 0.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152167.25103815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.30158980 PAW double counting = 64086.16413251 -63729.07794969 entropy T*S EENTRO = -0.05486565 eigenvalues EBANDS = -6970.74844804 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.40219961 eV energy without entropy = -664.34733396 energy(sigma->0) = -664.37476678 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1133653E-01 (-0.2585263E-02) number of electron 559.9999934 magnetization augmentation part 34.8538138 magnetization Broyden mixing: rms(total) = 0.39606E-01 rms(broyden)= 0.39580E-01 rms(prec ) = 0.45475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0423 2.3790 2.3790 1.6634 1.2286 1.2286 1.0264 0.7006 0.7006 0.3664 0.3664 0.3973 0.0717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152179.64301861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.35909693 PAW double counting = 64049.37074480 -63692.28561173 entropy T*S EENTRO = -0.05490598 eigenvalues EBANDS = -6958.42422117 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.41353615 eV energy without entropy = -664.35863017 energy(sigma->0) = -664.38608316 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6819086E-02 (-0.9804241E-03) number of electron 559.9999934 magnetization augmentation part 34.8833795 magnetization Broyden mixing: rms(total) = 0.31232E-01 rms(broyden)= 0.31226E-01 rms(prec ) = 0.40907E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0667 2.6739 2.6739 1.7219 1.2999 1.2999 1.0179 0.7100 0.7100 0.5733 0.3656 0.3656 0.0717 0.3835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152187.12013118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.38509421 PAW double counting = 64042.07713504 -63684.99646306 entropy T*S EENTRO = -0.05125160 eigenvalues EBANDS = -6950.97911824 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.42035523 eV energy without entropy = -664.36910363 energy(sigma->0) = -664.39472943 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4670587E-02 (-0.2898302E-03) number of electron 559.9999934 magnetization augmentation part 34.8676750 magnetization Broyden mixing: rms(total) = 0.20766E-01 rms(broyden)= 0.20765E-01 rms(prec ) = 0.26684E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1036 3.3835 2.4077 1.7131 1.3257 1.3257 1.0881 0.8064 0.8064 0.7004 0.7004 0.3661 0.3661 0.0717 0.3888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152195.45681417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.43089081 PAW double counting = 64037.54748409 -63680.50205049 entropy T*S EENTRO = -0.05289110 eigenvalues EBANDS = -6942.65602457 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.42502582 eV energy without entropy = -664.37213472 energy(sigma->0) = -664.39858027 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2805865E-02 (-0.1250693E-03) number of electron 559.9999934 magnetization augmentation part 34.8483552 magnetization Broyden mixing: rms(total) = 0.12139E-01 rms(broyden)= 0.12135E-01 rms(prec ) = 0.14428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0971 3.4155 2.4804 1.7573 1.2945 1.2945 1.0446 0.9637 0.9637 0.7080 0.7080 0.6333 0.3661 0.3661 0.0717 0.3888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152200.97595401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.44133103 PAW double counting = 64042.01426033 -63684.98259424 entropy T*S EENTRO = -0.05520157 eigenvalues EBANDS = -6937.13405284 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.42783168 eV energy without entropy = -664.37263012 energy(sigma->0) = -664.40023090 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.1023689E-02 (-0.5753937E-04) number of electron 559.9999934 magnetization augmentation part 34.8512882 magnetization Broyden mixing: rms(total) = 0.59427E-02 rms(broyden)= 0.59403E-02 rms(prec ) = 0.79147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1586 3.6852 2.5489 1.7681 1.6547 1.6547 1.1054 0.9411 0.9058 0.9058 0.7621 0.7621 0.6513 0.3661 0.3661 0.0717 0.3888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152202.29976402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.43810996 PAW double counting = 64043.79923202 -63686.76064252 entropy T*S EENTRO = -0.05497396 eigenvalues EBANDS = -6935.81519646 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.42885537 eV energy without entropy = -664.37388141 energy(sigma->0) = -664.40136839 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.2496487E-02 (-0.1353656E-03) number of electron 559.9999934 magnetization augmentation part 34.8669723 magnetization Broyden mixing: rms(total) = 0.17154E-01 rms(broyden)= 0.17152E-01 rms(prec ) = 0.21864E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1902 4.5966 2.5506 1.7831 1.6303 1.3377 1.3377 1.0888 0.9517 0.8340 0.8340 0.7593 0.7593 0.0717 0.3661 0.3661 0.5772 0.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152205.83551603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.42747766 PAW double counting = 64047.47839042 -63690.42573820 entropy T*S EENTRO = -0.05326770 eigenvalues EBANDS = -6932.28707761 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.43135186 eV energy without entropy = -664.37808416 energy(sigma->0) = -664.40471801 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.7105405E-03 (-0.1055759E-03) number of electron 559.9999934 magnetization augmentation part 34.8450756 magnetization Broyden mixing: rms(total) = 0.67610E-02 rms(broyden)= 0.67554E-02 rms(prec ) = 0.88839E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1796 4.5538 2.5937 1.8932 1.8932 1.4752 1.4752 1.0306 0.9190 0.9190 0.7462 0.7462 0.0717 0.3661 0.3661 0.5965 0.5965 0.6019 0.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152209.22590428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.44404220 PAW double counting = 64049.50952530 -63692.47173481 entropy T*S EENTRO = -0.05553126 eigenvalues EBANDS = -6928.89683916 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.43206240 eV energy without entropy = -664.37653114 energy(sigma->0) = -664.40429677 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3514907E-03 (-0.9486062E-05) number of electron 559.9999934 magnetization augmentation part 34.8499267 magnetization Broyden mixing: rms(total) = 0.32942E-02 rms(broyden)= 0.32941E-02 rms(prec ) = 0.42983E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2436 5.0884 2.9160 1.9908 1.9908 1.5512 1.5512 1.0766 1.0766 1.0348 0.7722 0.7722 0.7173 0.7173 0.0717 0.3661 0.3661 0.5907 0.5907 0.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152209.58194275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.43902859 PAW double counting = 64049.20453070 -63692.15931945 entropy T*S EENTRO = -0.05509710 eigenvalues EBANDS = -6928.54399348 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.43241389 eV energy without entropy = -664.37731679 energy(sigma->0) = -664.40486534 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6356799E-03 (-0.1023328E-04) number of electron 559.9999934 magnetization augmentation part 34.8533292 magnetization Broyden mixing: rms(total) = 0.21073E-02 rms(broyden)= 0.21063E-02 rms(prec ) = 0.27090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2801 5.6190 3.1077 1.9980 1.9980 1.6185 1.6185 1.1942 1.1942 1.0841 0.0717 0.7741 0.7741 0.3661 0.3661 0.7462 0.7462 0.6736 0.6736 0.5896 0.3885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152211.07475399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.43826114 PAW double counting = 64047.60251357 -63690.55154383 entropy T*S EENTRO = -0.05478606 eigenvalues EBANDS = -6927.05712000 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.43304957 eV energy without entropy = -664.37826351 energy(sigma->0) = -664.40565654 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.3525649E-03 (-0.3855872E-05) number of electron 559.9999934 magnetization augmentation part 34.8540698 magnetization Broyden mixing: rms(total) = 0.21007E-02 rms(broyden)= 0.21006E-02 rms(prec ) = 0.28163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3286 5.7792 3.5205 2.4747 1.9523 1.9523 1.5298 1.2887 1.2887 1.0245 0.8627 0.8627 0.7655 0.7655 0.0717 0.3661 0.3661 0.7058 0.7058 0.3885 0.6355 0.5933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152211.93246801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.44025427 PAW double counting = 64047.00283583 -63689.95122361 entropy T*S EENTRO = -0.05471028 eigenvalues EBANDS = -6926.20246994 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.43340214 eV energy without entropy = -664.37869185 energy(sigma->0) = -664.40604699 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2911160E-03 (-0.1649278E-05) number of electron 559.9999934 magnetization augmentation part 34.8501681 magnetization Broyden mixing: rms(total) = 0.18076E-02 rms(broyden)= 0.18070E-02 rms(prec ) = 0.23731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3793 6.4001 3.9002 2.5378 2.0687 2.0687 1.4767 1.4767 1.2651 1.0191 0.9725 0.9002 0.9002 0.7661 0.7661 0.0717 0.3661 0.3661 0.7026 0.7026 0.3885 0.6569 0.5714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152212.50687816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.44293021 PAW double counting = 64048.12741858 -63691.07879986 entropy T*S EENTRO = -0.05509151 eigenvalues EBANDS = -6925.62765211 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.43369325 eV energy without entropy = -664.37860174 energy(sigma->0) = -664.40614749 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1572076E-03 (-0.7315008E-06) number of electron 559.9999934 magnetization augmentation part 34.8517400 magnetization Broyden mixing: rms(total) = 0.79316E-03 rms(broyden)= 0.79308E-03 rms(prec ) = 0.94219E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4038 6.7626 3.9176 2.2270 2.2190 2.2190 1.6306 1.6306 1.2895 1.2895 1.0412 0.9598 0.9598 0.0717 0.7594 0.7594 0.3661 0.3661 0.7156 0.7156 0.7593 0.3885 0.6630 0.5767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152212.70935733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.44209553 PAW double counting = 64048.15528986 -63691.10554130 entropy T*S EENTRO = -0.05494953 eigenvalues EBANDS = -6925.42576729 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.43385046 eV energy without entropy = -664.37890093 energy(sigma->0) = -664.40637570 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.1071999E-03 (-0.3749197E-06) number of electron 559.9999934 magnetization augmentation part 34.8514357 magnetization Broyden mixing: rms(total) = 0.99032E-03 rms(broyden)= 0.99030E-03 rms(prec ) = 0.11912E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 7.2863 4.0824 3.0867 2.4761 1.9439 1.9439 1.4839 1.4839 1.1728 1.1728 0.0717 1.0413 0.3661 0.3661 0.7635 0.7635 0.8744 0.8232 0.8232 0.7168 0.7168 0.3885 0.6504 0.5753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152212.83569096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.44229249 PAW double counting = 64048.07112688 -63691.02252994 entropy T*S EENTRO = -0.05497979 eigenvalues EBANDS = -6925.29855595 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.43395766 eV energy without entropy = -664.37897787 energy(sigma->0) = -664.40646777 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.9362430E-04 (-0.7671894E-06) number of electron 559.9999934 magnetization augmentation part 34.8514357 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 448.02741169 Ewald energy TEWEN = 120040.07202969 -Hartree energ DENC = -152212.87835354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1854.44196121 PAW double counting = 64048.23145447 -63691.18349314 entropy T*S EENTRO = -0.05495964 eigenvalues EBANDS = -6925.25504025 atomic energy EATOM = 35774.16493822 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -664.43405128 eV energy without entropy = -664.37909164 energy(sigma->0) = -664.40657146 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4468 2 -39.4399 3 -40.3799 4 -40.3799 5 -40.2959 6 -41.7926 7 -41.5817 8 -41.5817 9 -45.1189 10 -45.1189 11 -41.9656 12 -41.9656 13 -41.9620 14 -42.0751 15 -42.0017 16 -42.0017 17 -99.1534 18 -99.1534 19 -98.8309 20 -98.8309 21 -96.4130 22 -96.4130 23 -96.3290 24 -96.3290 25 -98.3567 26 -97.7987 27 -98.4634 28 -98.4634 29 -99.3419 30 -98.3122 31 -98.1144 32 -98.1144 33 -78.3037 34 -78.3037 35 -78.5275 36 -78.5275 37 -78.5056 38 -78.5056 39 -78.6558 40 -78.6558 41 -78.3610 42 -78.3610 43 -78.3864 44 -78.3864 45 -79.1906 46 -79.1906 47 -78.5144 48 -78.5144 49 -78.7258 50 -80.3330 51 -80.3330 52 -78.4891 53 -78.4891 54 -78.8684 55 -78.8684 56 -80.2840 57 -80.2840 58 -76.2789 59 -76.2789 60 -76.4492 61 -76.4492 62 -76.1996 63 -76.1996 64 -76.5413 65 -76.5413 66 -76.3837 67 -76.3837 68 -76.1022 69 -76.1022 70 -75.2919 71 -75.2919 72 -75.2994 73 -75.2994 74 -78.3556 75 -78.4302 76 -77.5926 77 -80.8143 78 -80.8143 79 -78.1628 80 -78.1628 81 -78.3251 82 -78.3251 83 -81.6881 84 -81.6881 85 -79.9142 86 -77.6394 87 -42.4542 88 -42.5816 89 -43.4237 90 -43.4237 91 -43.5680 92 -43.5680 93 -42.1214 94 -42.1214 95 -42.1502 96 -42.1502 97 -42.6428 98 -42.6428 99 -42.4672 100 -42.4672 101 -43.6238 102 -43.6238 103 -43.3674 104 -43.3674 105 -41.9462 106 -42.3021 107 -41.9461 108 -40.5569 109 -42.3832 110 -41.7867 111 -43.8654 112 -43.8654 113 -44.0459 114 -44.0459 115 -41.7239 116 -41.7239 117 -41.4419 118 -41.4419 119 -41.9812 120 -41.9812 121 -41.6626 122 -41.6626 123 -44.7849 124 -44.7849 125 -45.3833 126 -45.3833 127 -43.5229 128 -41.2183 129 -43.6580 130 -41.6450 E-fermi : -1.9972 XC(G=0): -3.9503 alpha+bet : -3.0568 Fermi energy: -1.9971903314 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -34.4967 2.00000 2 -34.2806 2.00000 3 -34.2806 2.00000 4 -34.1440 2.00000 5 -33.1025 2.00000 6 -33.1024 2.00000 7 -33.0135 2.00000 8 -32.1740 2.00000 9 -27.5579 2.00000 10 -27.5529 2.00000 11 -27.2028 2.00000 12 -27.1986 2.00000 13 -26.2980 2.00000 14 -26.2953 2.00000 15 -25.4193 2.00000 16 -25.4166 2.00000 17 -24.9846 2.00000 18 -24.9816 2.00000 19 -24.9188 2.00000 20 -24.9101 2.00000 21 -24.8665 2.00000 22 -24.8635 2.00000 23 -24.7642 2.00000 24 -24.7557 2.00000 25 -24.5826 2.00000 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10.800 1.485 Mg 5.710 1.364 S 5.570 1.683 Cl 5.070 1.639 O 0.700 1.342 H 0.140 1.001 vdW correction parametrized for the method IVDW = 1 VDW_RADIUS = 50.000 A VDW_S6 = 0.750 VDW_SR = 1.000 VDW_D = 20.000 LVDW_EWALD = F Number of pair interactions contributing to vdW energy: 1129486 Edisp (eV): -9.83473 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 131628.92432130737.18696************ 0.00000 0.00000 184.37634 Hartree140611.55769140443.07682************ -0.00000 -0.00000 80.84907 E(xc) -2504.55019 -2507.96262 -2504.61031 -0.00000 -0.00000 0.93166 Local ************************263590.32356 -0.00000 -0.00000 -251.10268 n-local -680.54718 -692.19745 -680.37248 -0.00000 0.00000 -3.30398 augment 154.26853 169.78579 153.76460 0.00000 0.00000 0.29799 Kinetic 10164.26339 10383.90788 10158.22685 0.00000 -0.00000 -1.28218 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -11.04305 -12.53500 -9.53495 0.00000 -0.00000 0.51684 ------------------------------------------------------------------------------------- Total -4.58244 3.54980 -12.53543 0.00000 0.00000 11.28306 in kB -1.90497 1.47568 -5.21110 0.00000 0.00000 4.69048 external pressure = -1.88 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 8.36296 8.02780 1.88314 -0.313253 0.000000 0.256941 4.70278 8.02780 4.14655 -0.111087 0.000000 0.160969 5.58920 12.96434 4.06031 0.086708 -0.146752 0.734198 5.58920 3.09126 4.06031 0.086708 0.146752 0.734198 0.03864 0.00000 4.07759 -0.084430 0.000000 0.371556 3.69883 0.00000 1.81417 -0.215916 0.000000 0.124248 2.81240 4.93654 1.90042 0.187614 0.231979 0.464570 2.81240 11.11906 1.90042 0.187614 -0.231979 0.464570 9.00172 12.04170 2.98036 -0.136060 0.612750 1.755749 9.00172 4.01390 2.98036 -0.136060 -0.612750 1.755749 1.23816 12.04492 7.89014 0.017915 0.129911 1.476168 1.23816 4.01068 7.89014 0.017915 -0.129911 1.476168 8.40160 0.00000 7.92262 -0.103514 0.000000 1.498556 3.60069 8.02780 7.92262 -0.329009 0.000000 1.323070 5.96322 12.04492 7.95511 0.135587 -0.315029 1.455509 5.96322 4.01068 7.95511 0.135587 0.315029 1.455509 8.45951 13.30777 6.02147 -0.233974 0.094405 1.819379 8.45951 2.74783 6.02147 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2.94943 0.262213 0.110919 0.549514 0.71819 1.94068 1.71173 -0.087462 -0.324376 -0.297521 0.71819 14.11492 1.71173 -0.087462 0.324376 -0.297521 4.71974 13.83526 9.46056 0.309784 -0.356549 -0.906847 4.71974 2.22034 9.46056 0.309784 0.356549 -0.906847 6.07885 14.30836 8.86186 0.719258 0.181469 0.292492 6.07885 1.74724 8.86186 0.719258 -0.181469 0.292492 9.18830 10.21411 9.06902 0.245175 0.445033 -0.146582 9.18830 5.84149 9.06902 0.245175 -0.445033 -0.146582 1.07940 9.72515 8.92182 0.632776 -0.007072 0.286269 1.07940 6.33045 8.92182 0.632776 0.007072 0.286269 7.48781 2.01186 2.01599 0.145429 -0.505646 0.104172 7.48781 14.04374 2.01599 0.145429 0.505646 0.104172 7.20003 3.19614 1.04807 0.219299 0.178400 0.307145 7.20003 12.85946 1.04807 0.219299 -0.178400 0.307145 5.91047 0.00000 3.90364 -0.158467 0.000000 0.381734 1.29090 0.00000 11.94161 0.577667 0.000000 -1.170028 4.53056 0.00000 4.74663 0.014365 0.000000 0.048898 2.67081 0.00000 11.09862 -0.611814 0.000000 0.294645 ----------------------------------------------------------------------------------- total drift: 0.004517 0.000000 0.072413 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -674.2687804800 eV energy without entropy= -674.2138208357 energy(sigma->0) = -674.24130066 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.7413732E+01 (-0.9657544E+02) number of electron 560.0000161 magnetization augmentation part 35.3590129 magnetization free energy = -0.657020225546E+03 energy without entropy= -0.657020225546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2917882E+01 (-0.4010080E+01) number of electron 560.0000160 magnetization augmentation part 35.2041802 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9272 0.9272 free energy = -0.659938107320E+03 energy without entropy= -0.659938103580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5691664E+00 (-0.1455501E+00) number of electron 560.0000159 magnetization augmentation part 35.0705696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5749 1.2370 1.9127 free energy = -0.659368940919E+03 energy without entropy= -0.659368912009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3419781E+00 (-0.8664628E-01) number of electron 560.0000159 magnetization augmentation part 35.0401001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5818 2.6196 0.9848 1.1409 free energy = -0.659026962773E+03 energy without entropy= -0.659026944519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1293298E-01 (-0.2472226E-01) number of electron 560.0000159 magnetization augmentation part 35.0165961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 2.6749 0.9241 1.1228 1.1228 free energy = -0.659014029796E+03 energy without entropy= -0.659014010111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9432453E-02 (-0.3703299E-02) number of electron 560.0000159 magnetization augmentation part 35.0160012 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4789 2.6919 1.0629 1.0629 1.2885 1.2885 free energy = -0.659004597342E+03 energy without entropy= -0.659004580652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3707009E-02 (-0.8548308E-03) number of electron 560.0000159 magnetization augmentation part 35.0155943 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5444 3.0149 2.0783 1.1804 0.9613 1.0158 1.0158 free energy = -0.659000890333E+03 energy without entropy= -0.659000878583E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2141701E-02 (-0.5475045E-03) number of electron 560.0000159 magnetization augmentation part 35.0184496 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4618 2.9294 1.9521 1.1062 1.1062 1.2734 0.9325 0.9325 free energy = -0.658998748633E+03 energy without entropy= -0.658998738186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5993460E-03 (-0.2613139E-03) number of electron 560.0000159 magnetization augmentation part 35.0174491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3441 2.6775 2.1186 1.2545 1.0390 1.0390 0.9913 0.8164 0.8164 free energy = -0.658999347979E+03 energy without entropy= -0.658999338093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4200859E-03 (-0.3051530E-04) number of electron 560.0000159 magnetization augmentation part 35.0173647 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 3.2482 2.1026 1.5959 0.9774 0.9774 1.1099 1.1099 1.0823 1.0823 free energy = -0.658999768065E+03 energy without entropy= -0.658999759220E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1236779E-02 (-0.1869401E-03) number of electron 560.0000159 magnetization augmentation part 35.0174096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5393 3.4668 3.1235 1.8890 0.9413 0.9413 1.1590 1.0655 0.9473 0.9298 0.9298 free energy = -0.659001004843E+03 energy without entropy= -0.659000998580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1286142E-02 (-0.9275989E-04) number of electron 560.0000159 magnetization augmentation part 35.0170019 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5515 4.5744 2.6941 1.6262 1.6262 0.8991 0.8991 0.9703 0.9838 0.9838 0.9050 0.9050 free energy = -0.659002290985E+03 energy without entropy= -0.659002286593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4817410E-03 (-0.2131256E-04) number of electron 560.0000159 magnetization augmentation part 35.0166602 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5339 4.6922 2.6263 1.6663 1.6663 0.9833 0.9833 1.0005 1.0005 1.0284 1.0284 0.8657 0.8657 free energy = -0.659002772726E+03 energy without entropy= -0.659002768776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.4687410E-03 (-0.2322631E-05) number of electron 560.0000159 magnetization augmentation part 35.0166468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6389 5.4448 2.5004 2.5004 2.0779 0.9364 0.9364 1.1272 1.1272 1.0746 0.9623 0.8707 0.8740 0.8740 free energy = -0.659003241467E+03 energy without entropy= -0.659003237905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.8451774E-03 (-0.3882462E-05) number of electron 560.0000159 magnetization augmentation part 35.0165968 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6418 5.8970 2.7024 2.7024 1.8219 0.9473 0.9473 1.2849 1.0815 1.0815 0.9538 0.9580 0.9580 0.8243 0.8243 free energy = -0.659004086644E+03 energy without entropy= -0.659004083982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2106354E-03 (-0.1385331E-05) number of electron 560.0000159 magnetization augmentation part 35.0166145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6280 6.0635 2.7870 2.7870 1.6681 1.6681 0.9713 0.9713 1.1166 1.1166 0.8582 0.8582 0.9646 0.9646 0.9286 0.6965 free energy = -0.659004297280E+03 energy without entropy= -0.659004294874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1693695E-03 (-0.6483981E-06) number of electron 560.0000159 magnetization augmentation part 35.0166619 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6399 6.3582 3.1851 2.5268 1.8249 1.8249 1.2039 1.2039 0.9143 0.9143 0.9884 0.9884 0.9821 0.9821 0.8011 0.8011 0.7389 free energy = -0.659004466649E+03 energy without entropy= -0.659004464376E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1226557E-03 (-0.6480112E-06) number of electron 560.0000159 magnetization augmentation part 35.0166252 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6542 6.6084 3.3132 2.4470 2.0310 2.0310 1.3519 1.3519 0.9297 0.9297 0.9783 0.9783 1.0304 1.0304 0.8469 0.8397 0.8397 0.5842 free energy = -0.659004589305E+03 energy without entropy= -0.659004587135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6918183E-04 (-0.2347532E-06) number of electron 560.0000159 magnetization augmentation part 35.0166252 magnetization free energy = -0.659004658486E+03 energy without entropy= -0.659004656333E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.5929 2 -38.9588 3 -39.6148 4 -39.6148 5 -39.5751 6 -41.3440 7 -41.2178 8 -41.2178 9 -44.1019 10 -44.1019 11 -41.3511 12 -41.3511 13 -41.3132 14 -41.5728 15 -41.3419 16 -41.3419 17 -98.5047 18 -98.5047 19 -98.2728 20 -98.2728 21 -96.4632 22 -96.4632 23 -96.2418 24 -96.2418 25 -98.0885 26 -97.5365 27 -97.9719 28 -97.9719 29 -98.8480 30 -98.0238 31 -97.9463 32 -97.9463 33 -77.8521 34 -77.8521 35 -78.1457 36 -78.1457 37 -78.3077 38 -78.3077 39 -78.4164 40 -78.4164 41 -78.2937 42 -78.2937 43 -78.1962 44 -78.1962 45 -77.4847 46 -77.4847 47 -77.0242 48 -77.0242 49 -78.3338 50 -79.7620 51 -79.7620 52 -78.0665 53 -78.0665 54 -78.4189 55 -78.4189 56 -79.6799 57 -79.6799 58 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-0.775216 -0.475631 -0.544461 0.71397 1.92503 1.69737 0.019328 0.770975 0.364823 0.71397 14.13057 1.69737 0.019328 -0.770975 0.364823 4.73468 13.81806 9.41681 -2.654733 -0.599064 4.199633 4.73468 2.23754 9.41681 -2.654733 0.599064 4.199633 6.11355 14.31712 8.87598 -0.786270 -0.631082 0.059356 6.11355 1.73848 8.87598 -0.786270 0.631082 0.059356 9.20013 10.23558 9.06195 -1.539755 0.404724 1.256713 9.20013 5.82002 9.06195 -1.539755 -0.404724 1.256713 1.10993 9.72481 8.93563 -0.516988 0.725882 -0.399723 1.10993 6.33079 8.93563 -0.516988 -0.725882 -0.399723 7.49483 1.98747 2.02102 0.133015 1.107543 -0.225261 7.49483 14.06813 2.02102 0.133015 -1.107543 -0.225261 7.21061 3.20475 1.06289 -1.187957 0.689624 -2.882589 7.21061 12.85085 1.06289 -1.187957 -0.689624 -2.882589 5.90282 0.00000 3.92205 0.616818 0.000000 -1.720665 1.31877 0.00000 11.88517 -1.961438 0.000000 4.554238 4.53126 0.00000 4.74899 0.150570 0.000000 -0.122123 2.64129 0.00000 11.11284 0.963491 0.000000 0.306953 ----------------------------------------------------------------------------------- total drift: -0.066565 0.000000 0.038027 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -668.7972830139 eV energy without entropy= -668.7972808605 energy(sigma->0) = -668.79728194 d Force =-0.7093404E+01[-0.207E+02, 0.653E+01] d Energy =-0.5471497E+01-0.162E+01 d Force = 0.6404024E+02[ 0.305E+02, 0.976E+02] d Ewald = 0.6696203E+02-0.292E+01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 5.471497 1 .order 7.093404 -6.530431 20.717240 (g-gl).g = 0.653E+01 g.g = 0.653E+01 gl.gl = 0.000E+00 g(Force) = 0.653E+01 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.31700 (harmonic = 0.23967) maximal distance =0.05210933 next E = -675.355501 (d E = -1.08672) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5614532E+01 (-0.4508845E+02) number of electron 559.9999941 magnetization augmentation part 35.0623838 magnetization free energy = -0.664619121503E+03 energy without entropy= -0.664619117426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1376968E+01 (-0.2036076E+01) number of electron 559.9999941 magnetization augmentation part 34.8929649 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7370 0.7370 free energy = -0.665996089449E+03 energy without entropy= -0.665963644691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2500030E+00 (-0.8103663E-01) number of electron 559.9999942 magnetization augmentation part 34.9546745 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 1.4394 1.5729 free energy = -0.665746086427E+03 energy without entropy= -0.665724018631E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.4786848E+00 (-0.8201786E+00) number of electron 559.9999942 magnetization augmentation part 34.3396116 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2460 2.2065 1.1992 0.3323 free energy = -0.666224771245E+03 energy without entropy= -0.666161262435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.7074669E+00 (-0.8530282E+00) number of electron 559.9999941 magnetization augmentation part 34.9837326 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1804 2.4756 1.0492 0.9249 0.2720 free energy = -0.665517304354E+03 energy without entropy= -0.665495536832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7689420E-02 (-0.1635663E-01) number of electron 559.9999942 magnetization augmentation part 34.8728592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0060 2.5099 0.9657 0.9657 0.2944 0.2944 free energy = -0.665509614934E+03 energy without entropy= -0.665463607242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8235802E-02 (-0.3156354E-02) number of electron 559.9999941 magnetization augmentation part 34.9824211 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9452 2.5433 0.9634 0.8354 0.8354 0.3023 0.1911 free energy = -0.665501379132E+03 energy without entropy= -0.665481245413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1035043E-01 (-0.1306141E-02) number of electron 559.9999942 magnetization augmentation part 34.8699892 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9329 2.5556 0.9308 0.9308 0.9733 0.6870 0.2837 0.1694 free energy = -0.665491028701E+03 energy without entropy= -0.665445446972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5531603E-02 (-0.3254957E-02) number of electron 559.9999942 magnetization augmentation part 34.8876852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9932 2.5808 1.3242 1.3242 0.9804 0.8847 0.3953 0.2861 0.1702 free energy = -0.665485497098E+03 energy without entropy= -0.665442994355E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.7115725E-03 (-0.2104003E-02) number of electron 559.9999942 magnetization augmentation part 34.8781034 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0515 2.8123 1.5182 1.5182 0.9290 0.9134 0.9134 0.4023 0.2868 0.1700 free energy = -0.665486208670E+03 energy without entropy= -0.665442237489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2669527E-02 (-0.7283713E-03) number of electron 559.9999942 magnetization augmentation part 34.8963369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0558 2.8195 1.5053 1.5053 1.0844 1.0844 0.8505 0.8505 0.4011 0.2864 0.1700 free energy = -0.665488878197E+03 energy without entropy= -0.665448311277E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.5323813E-03 (-0.3479064E-03) number of electron 559.9999942 magnetization augmentation part 34.9032695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0318 2.5622 1.5057 1.5057 1.2374 1.2374 0.9142 0.7635 0.7635 0.4037 0.2865 0.1700 free energy = -0.665489410578E+03 energy without entropy= -0.665449918473E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1040182E-02 (-0.1321945E-03) number of electron 559.9999942 magnetization augmentation part 34.9068175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0653 2.2716 2.2716 1.3219 1.3219 1.1294 1.1294 0.8954 0.8954 0.6873 0.4030 0.2865 0.1700 free energy = -0.665490450760E+03 energy without entropy= -0.665451548620E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1791758E-02 (-0.6521176E-04) number of electron 559.9999942 magnetization augmentation part 34.8988614 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1396 2.9868 2.5915 1.4770 1.4770 1.0779 1.0779 0.9580 0.8363 0.8363 0.6365 0.4025 0.2865 0.1700 free energy = -0.665492242518E+03 energy without entropy= -0.665451796934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1797657E-02 (-0.8514918E-04) number of electron 559.9999942 magnetization augmentation part 34.9074812 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1277 2.8611 2.8611 1.4893 1.4893 1.0541 1.0541 0.9629 0.9629 0.8190 0.8190 0.2865 0.1700 0.4027 0.5556 free energy = -0.665494040175E+03 energy without entropy= -0.665455122986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) :-0.6823045E-03 (-0.2735535E-04) number of electron 559.9999942 magnetization augmentation part 34.9033767 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1726 3.8634 2.5230 1.5463 1.5463 1.1494 1.1494 1.0162 1.0162 0.8214 0.8214 0.7331 0.1700 0.2865 0.4025 0.5433 free energy = -0.665494722480E+03 energy without entropy= -0.665454965612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.7712905E-03 (-0.1404262E-04) number of electron 559.9999942 magnetization augmentation part 34.9060851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 5.0034 2.5222 1.6823 1.4820 1.4820 1.0659 1.0659 1.0676 1.0676 0.8310 0.8310 0.6854 0.1700 0.2865 0.4025 0.5391 free energy = -0.665495493770E+03 energy without entropy= -0.665456201172E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.5811817E-03 (-0.1106494E-04) number of electron 559.9999942 magnetization augmentation part 34.9060686 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3125 5.7090 2.4170 2.0909 1.4963 1.4963 1.0694 1.0694 1.0924 1.0924 0.9073 0.9073 0.7846 0.7846 0.1700 0.2865 0.4026 0.5360 free energy = -0.665496074952E+03 energy without entropy= -0.665456746428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.2649118E-03 (-0.4866433E-05) number of electron 559.9999942 magnetization augmentation part 34.9064961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3337 5.9487 2.4522 2.4522 1.5320 1.5320 1.0893 1.0893 1.2248 1.2248 0.8195 0.8195 0.8401 0.8401 0.7511 0.1700 0.2865 0.4026 0.5320 free energy = -0.665496339864E+03 energy without entropy= -0.665457069481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1647283E-03 (-0.1730564E-05) number of electron 559.9999942 magnetization augmentation part 34.9055901 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3707 6.3332 2.9898 2.3290 1.4876 1.4876 1.4468 1.0895 1.0895 1.1249 1.1249 0.8832 0.8832 0.1700 0.2865 0.8112 0.8112 0.7616 0.4026 0.5319 free energy = -0.665496504592E+03 energy without entropy= -0.665457056096E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) :-0.9800892E-04 (-0.1169465E-05) number of electron 559.9999942 magnetization augmentation part 34.9055901 magnetization free energy = -0.665496602601E+03 energy without entropy= -0.665457197717E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.6420 2 -39.3601 3 -40.2040 4 -40.2040 5 -40.1218 6 -41.7453 7 -41.5993 8 -41.5993 9 -44.9466 10 -44.9466 11 -41.7378 12 -41.7378 13 -41.6675 14 -41.8913 15 -41.7528 16 -41.7528 17 -98.9450 18 -98.9450 19 -98.6717 20 -98.6717 21 -96.1730 22 -96.1730 23 -96.1895 24 -96.1895 25 -98.3717 26 -97.7831 27 -98.3685 28 -98.3685 29 -99.2811 30 -98.3250 31 -98.1804 32 -98.1804 33 -78.1752 34 -78.1752 35 -78.4070 36 -78.4070 37 -78.4387 38 -78.4387 39 -78.5699 40 -78.5699 41 -78.3544 42 -78.3544 43 -78.3479 44 -78.3479 45 -78.6672 46 -78.6672 47 -78.0740 48 -78.0740 49 -78.6081 50 -80.2619 51 -80.2619 52 -78.3416 53 -78.3416 54 -78.7201 55 -78.7201 56 -80.1910 57 -80.1910 58 -75.9227 59 -75.9227 60 -75.9006 61 -75.9006 62 -75.9084 63 -75.9084 64 -76.0758 65 -76.0758 66 -76.0734 67 -76.0734 68 -75.9341 69 -75.9341 70 -75.4984 71 -75.4984 72 -75.4858 73 -75.4858 74 -78.2449 75 -78.2307 76 -77.4398 77 -80.6894 78 -80.6894 79 -77.8459 80 -77.8459 81 -78.0745 82 -78.0745 83 -81.6201 84 -81.6201 85 -79.7820 86 -77.6174 87 -42.4729 88 -42.5046 89 -43.2677 90 -43.2677 91 -43.3576 92 -43.3576 93 -42.2712 94 -42.2712 95 -41.9493 96 -41.9493 97 -42.6902 98 -42.6902 99 -42.2957 100 -42.2957 101 -43.5396 102 -43.5396 103 -42.9463 104 -42.9463 105 -41.9636 106 -42.3260 107 -41.9198 108 -40.2784 109 -42.2409 110 -41.8595 111 -43.5145 112 -43.5145 113 -43.8442 114 -43.8442 115 -41.8023 116 -41.8023 117 -40.8680 118 -40.8680 119 -41.8874 120 -41.8874 121 -41.2341 122 -41.2341 123 -44.5606 124 -44.5606 125 -45.6193 126 -45.6193 127 -43.5938 128 -41.5753 129 -43.5373 130 -41.7214 E-fermi : -1.9921 XC(G=0): -3.9078 alpha+bet : -3.0568 Fermi energy: -1.9921363502 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -34.4502 2.00000 2 -34.3381 2.00000 3 -34.2986 2.00000 4 -34.2986 2.00000 5 -32.9274 2.00000 6 -32.9273 2.00000 7 -32.8394 2.00000 8 -32.0941 2.00000 9 -27.3475 2.00000 10 -27.3416 2.00000 11 -27.0427 2.00000 12 -27.0373 2.00000 13 -26.2606 2.00000 14 -26.2581 2.00000 15 -25.1772 2.00000 16 -25.1743 2.00000 17 -24.8149 2.00000 18 -24.8119 2.00000 19 -24.6710 2.00000 20 -24.6676 2.00000 21 -24.5662 2.00000 22 -24.5584 2.00000 23 -24.5475 2.00000 24 -24.5398 2.00000 25 -24.5147 2.00000 26 -23.5060 2.00000 27 -23.4802 2.00000 28 -23.3773 2.00000 29 -23.3649 2.00000 30 -23.3395 2.00000 31 -23.2335 2.00000 32 -23.2019 2.00000 33 -23.1250 2.00000 34 -23.1079 2.00000 35 -23.0276 2.00000 36 -22.9822 2.00000 37 -22.9504 2.00000 38 -22.9444 2.00000 39 -22.8959 2.00000 40 -22.8921 2.00000 41 -22.8908 2.00000 42 -22.8848 2.00000 43 -22.6995 2.00000 44 -22.6904 2.00000 45 -22.5689 2.00000 46 -22.5663 2.00000 47 -22.5393 2.00000 48 -22.5084 2.00000 49 -22.4283 2.00000 50 -21.9969 2.00000 51 -20.5573 2.00000 52 -20.5572 2.00000 53 -20.5165 2.00000 54 -20.5157 2.00000 55 -20.3747 2.00000 56 -20.3621 2.00000 57 -20.3544 2.00000 58 -20.3061 2.00000 59 -20.2808 2.00000 60 -20.2361 2.00000 61 -20.2090 2.00000 62 -20.1906 2.00000 63 -18.9014 2.00000 64 -18.2110 2.00000 65 -18.1271 2.00000 66 -18.0680 2.00000 67 -18.0607 2.00000 68 -17.9839 2.00000 69 -17.9684 2.00000 70 -17.8846 2.00000 71 -17.8660 2.00000 72 -17.8519 2.00000 73 -17.8425 2.00000 74 -17.8149 2.00000 75 -17.7776 2.00000 76 -17.7387 2.00000 77 -17.7365 2.00000 78 -17.6841 2.00000 79 -17.6307 2.00000 80 -17.4817 2.00000 81 -17.4743 2.00000 82 -17.2975 2.00000 83 -16.4684 2.00000 84 -16.4678 2.00000 85 -16.4388 2.00000 86 -16.4318 2.00000 87 -16.4056 2.00000 88 -16.3986 2.00000 89 -16.3306 2.00000 90 -16.3260 2.00000 91 -16.3230 2.00000 92 -15.6195 2.00000 93 -15.5982 2.00000 94 -15.5837 2.00000 95 -14.0637 2.00000 96 -13.9489 2.00000 97 -13.2949 2.00000 98 -13.1813 2.00000 99 -12.9195 2.00000 100 -12.9094 2.00000 101 -12.8158 2.00000 102 -12.7715 2.00000 103 -12.5945 2.00000 104 -12.5689 2.00000 105 -12.4600 2.00000 106 -12.3440 2.00000 107 -12.2475 2.00000 108 -11.5939 2.00000 109 -11.5446 2.00000 110 -11.5113 2.00000 111 -11.4255 2.00000 112 -11.4075 2.00000 113 -11.3996 2.00000 114 -11.1507 2.00000 115 -11.0692 2.00000 116 -10.8963 2.00000 117 -10.8366 2.00000 118 -10.8072 2.00000 119 -10.7760 2.00000 120 -10.7180 2.00000 121 -10.7174 2.00000 122 -10.6579 2.00000 123 -10.6439 2.00000 124 -10.6276 2.00000 125 -10.6106 2.00000 126 -10.5781 2.00000 127 -10.5719 2.00000 128 -10.4650 2.00000 129 -10.3925 2.00000 130 -10.3918 2.00000 131 -10.3345 2.00000 132 -10.3217 2.00000 133 -10.2247 2.00000 134 -10.1739 2.00000 135 -10.1709 2.00000 136 -10.1011 2.00000 137 -10.0552 2.00000 138 -10.0317 2.00000 139 -10.0118 2.00000 140 -9.9890 2.00000 141 -9.9199 2.00000 142 -9.9064 2.00000 143 -9.7771 2.00000 144 -9.7316 2.00000 145 -9.0830 2.00000 146 -8.7253 2.00000 147 -8.6291 2.00000 148 -8.6073 2.00000 149 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----------------------------------------------------------------------------------- 8.35817 8.02780 1.88707 -0.360153 0.000000 0.333924 4.70108 8.02780 4.14901 -0.131900 0.000000 0.184385 5.59052 12.96209 4.07154 0.110169 -0.150670 0.746892 5.59052 3.09351 4.07154 0.110169 0.150670 0.746892 0.03735 0.00000 4.08327 -0.109448 0.000000 0.394560 3.69552 0.00000 1.81607 -0.210336 0.000000 0.165700 2.81527 4.94009 1.90752 0.211577 0.199037 0.574665 2.81527 11.11551 1.90752 0.211577 -0.199037 0.574665 8.99963 12.05107 3.00721 -0.247070 0.853424 1.832155 8.99963 4.00453 3.00721 -0.247070 -0.853424 1.832155 1.23843 12.04691 7.91271 -0.078560 0.122510 1.368434 1.23843 4.00869 7.91271 -0.078560 -0.122510 1.368434 8.40002 0.00000 7.94554 -0.162237 0.000000 1.406893 3.59565 8.02780 7.94286 -0.305562 0.000000 1.246148 5.96529 12.04010 7.97737 0.097679 -0.195960 1.382295 5.96529 4.01550 7.97737 0.097679 0.195960 1.382295 8.45593 13.30921 6.04929 0.176991 0.067331 -0.517314 8.45593 2.74639 6.04929 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6.45483 -0.354432 -0.010428 -0.337261 7.06261 2.92940 6.45483 -0.354432 0.010428 -0.337261 8.99721 14.61643 6.51333 0.063925 0.190260 -0.258283 8.99721 1.43917 6.51333 0.063925 -0.190260 -0.258283 4.23048 9.47781 6.55371 0.063580 -0.276616 -0.145763 4.23048 6.57779 6.55371 0.063580 0.276616 -0.145763 2.29038 10.97546 6.38211 -0.364825 0.034179 -0.476569 2.29038 5.08014 6.38211 -0.364825 -0.034179 -0.476569 8.52443 13.37727 4.51260 -0.126312 -0.043162 0.053183 8.52443 2.67833 4.51260 -0.126312 0.043162 0.053183 3.85895 10.72308 4.51403 -0.147952 0.104562 0.233273 3.85895 5.33252 4.51403 -0.147952 -0.104562 0.233273 1.73658 8.02780 7.01187 0.129232 0.000000 -0.077363 7.52728 10.78250 3.69374 0.341700 -0.285148 -0.483884 7.52728 5.27310 3.69374 0.341700 0.285148 -0.483884 1.97446 13.86923 7.22564 -0.312836 0.073461 0.142688 1.97446 2.18637 7.22564 -0.312836 -0.073461 0.142688 6.83684 10.24004 7.35917 -0.350412 -0.118360 -0.047713 6.83684 5.81556 7.35917 -0.350412 0.118360 -0.047713 0.81544 11.02039 4.01220 0.184358 -0.053850 -0.081694 0.81544 5.03521 4.01220 0.184358 0.053850 -0.081694 2.66667 11.89470 9.29204 0.377878 -0.277062 -0.189223 2.66667 4.16090 9.29204 0.377878 0.277062 -0.189223 7.49714 12.18699 9.31362 0.380936 0.387570 -0.161638 7.49714 3.86861 9.31362 0.380936 -0.387570 -0.161638 0.14600 13.12255 9.36472 -0.221068 -0.000832 -0.404737 0.14600 2.93305 9.36472 -0.221068 0.000832 -0.404737 7.79778 14.62702 9.30342 -0.167956 -0.267466 -0.598303 7.79778 1.42858 9.30342 -0.167956 0.267466 -0.598303 2.96596 9.46769 9.26901 -0.095146 0.157516 -0.382888 2.96596 6.58791 9.26901 -0.095146 -0.157516 -0.382888 4.91218 10.97628 9.44142 -0.237197 -0.055853 -0.301922 4.91218 5.07932 9.44142 -0.237197 0.055853 -0.301922 8.28005 13.37473 11.29212 0.095233 -0.124117 1.503789 8.28005 2.68087 11.29212 0.095233 0.124117 1.503789 3.34552 10.72230 11.30270 0.109462 0.004524 1.074811 3.34552 5.33330 11.30270 0.109462 -0.004524 1.074811 5.46888 8.02780 8.83072 -0.114171 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-0.098351 0.155340 0.71685 1.93572 1.70718 -0.046092 0.036366 -0.062206 0.71685 14.11988 1.70718 -0.046092 -0.036366 -0.062206 4.72447 13.82981 9.44669 -0.410871 -0.366951 0.337806 4.72447 2.22579 9.44669 -0.410871 0.366951 0.337806 6.08985 14.31114 8.86634 0.189541 -0.129118 0.197904 6.08985 1.74446 8.86634 0.189541 0.129118 0.197904 9.19205 10.22092 9.06678 -0.278638 0.422272 0.263535 9.19205 5.83468 9.06678 -0.278638 -0.422272 0.263535 1.08908 9.72504 8.92620 0.234658 0.271475 0.053200 1.08908 6.33056 8.92620 0.234658 -0.271475 0.053200 7.49004 2.00413 2.01758 0.158026 0.053780 0.011847 7.49004 14.05147 2.01758 0.158026 -0.053780 0.011847 7.20339 3.19887 1.05277 -0.161426 0.289040 -0.521680 7.20339 12.85673 1.05277 -0.161426 -0.289040 -0.521680 5.90805 0.00000 3.90947 0.030027 0.000000 -0.171811 1.29974 0.00000 11.92372 -0.014417 0.000000 0.207943 4.53078 0.00000 4.74738 0.053469 0.000000 -0.000077 2.66145 0.00000 11.10313 -0.147065 0.000000 0.314091 ----------------------------------------------------------------------------------- total drift: -0.091953 0.000000 -0.219885 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -675.3176005314 eV energy without entropy= -675.2781956474 energy(sigma->0) = -675.29789809 d Force = 0.7112983E+01[ 0.760E-01, 0.141E+02] d Energy = 0.6520318E+01 0.593E+00 d Force =-0.3773801E+02[-0.547E+02,-0.208E+02] d Ewald =-0.3871962E+02 0.982E+00 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8292987E+00 (-0.2737954E+02) number of electron 560.0000008 magnetization augmentation part 34.9359125 magnetization free energy = -0.666325803274E+03 energy without entropy= -0.666325177090E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6798388E+00 (-0.7731414E+00) number of electron 560.0000008 magnetization augmentation part 34.9668667 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9414 0.9414 free energy = -0.667005642043E+03 energy without entropy= -0.667004848349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6869882E-01 (-0.2707793E-01) number of electron 560.0000008 magnetization augmentation part 34.8920300 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5167 1.0606 1.9728 free energy = -0.666936943226E+03 energy without entropy= -0.666936227766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1940897E-01 (-0.1619146E-01) number of electron 560.0000008 magnetization augmentation part 34.8636405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5242 2.5549 1.0089 1.0089 free energy = -0.666917534252E+03 energy without entropy= -0.666917321263E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3224579E-03 (-0.3390763E-02) number of electron 560.0000008 magnetization augmentation part 34.8680695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4566 2.7945 1.1027 1.1027 0.8263 free energy = -0.666917211794E+03 energy without entropy= -0.666916897073E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5652005E-04 (-0.8521772E-03) number of electron 560.0000008 magnetization augmentation part 34.8707702 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4094 2.7675 0.9815 0.9815 1.1583 1.1583 free energy = -0.666917268314E+03 energy without entropy= -0.666916912486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.9313937E-04 (-0.1541819E-03) number of electron 560.0000008 magnetization augmentation part 34.8718780 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4518 2.9941 1.4716 1.4716 0.8325 0.9705 0.9705 free energy = -0.666917175175E+03 energy without entropy= -0.666916781993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2623920E-03 (-0.5611219E-04) number of electron 560.0000008 magnetization augmentation part 34.8721003 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4044 2.7261 1.8414 1.2994 0.9804 0.9804 1.0015 1.0015 free energy = -0.666917437567E+03 energy without entropy= -0.666916981456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.2550268E-03 (-0.2530439E-04) number of electron 560.0000008 magnetization augmentation part 34.8726770 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4202 2.8231 2.2847 1.3115 1.3115 0.9828 0.9828 0.8853 0.7800 free energy = -0.666917692594E+03 energy without entropy= -0.666917220913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3353244E-03 (-0.8653195E-05) number of electron 560.0000008 magnetization augmentation part 34.8726232 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4523 2.8199 2.6737 1.4920 1.4920 0.9757 0.9757 0.9342 0.9342 0.7731 free energy = -0.666918027918E+03 energy without entropy= -0.666917533776E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.3151592E-03 (-0.9667936E-05) number of electron 560.0000008 magnetization augmentation part 34.8724926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5116 3.3660 2.8217 1.6126 1.4580 0.9928 0.9928 1.1216 1.1216 0.8144 0.8144 free energy = -0.666918343078E+03 energy without entropy= -0.666917854188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.3477098E-03 (-0.6515540E-05) number of electron 560.0000008 magnetization augmentation part 34.8721970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5662 3.8926 3.1518 1.8617 1.4777 1.4777 0.9833 0.9833 0.8804 0.8804 0.8519 0.7877 free energy = -0.666918690787E+03 energy without entropy= -0.666918243668E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1569829E-03 (-0.3329766E-05) number of electron 560.0000008 magnetization augmentation part 34.8721610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5244 4.0424 3.2573 1.9572 1.4758 1.4758 0.9680 0.9680 0.9019 0.9019 0.8683 0.8683 0.6077 free energy = -0.666918847770E+03 energy without entropy= -0.666918425472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.6315827E-04 (-0.8074322E-06) number of electron 560.0000008 magnetization augmentation part 34.8721610 magnetization free energy = -0.666918910928E+03 energy without entropy= -0.666918496751E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.8382 2 -39.3431 3 -40.0039 4 -40.0039 5 -40.0169 6 -41.5978 7 -41.5691 8 -41.5691 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0.254469 -0.081686 9.18490 5.80900 9.07509 0.314516 -0.254469 -0.081686 1.11035 9.73622 8.93362 0.033210 0.202901 0.042440 1.11035 6.31938 8.93362 0.033210 -0.202901 0.042440 7.49926 1.99718 2.01997 0.048173 0.220880 -0.177379 7.49926 14.05842 2.01997 0.048173 -0.220880 -0.177379 7.20065 3.21415 1.03662 0.001455 0.022950 -0.074934 7.20065 12.84145 1.03662 0.001455 -0.022950 -0.074934 5.90642 0.00000 3.90926 0.121995 0.000000 -0.619042 1.30963 0.00000 11.91112 -0.377735 0.000000 0.689917 4.53327 0.00000 4.74826 -0.384491 0.000000 -0.122954 2.64421 0.00000 11.12157 0.992760 0.000000 0.252249 ----------------------------------------------------------------------------------- total drift: 0.096700 0.000000 -0.180567 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7422920965 eV energy without entropy= -676.7418779192 energy(sigma->0) = -676.74208501 d Force = 0.1384179E+01[ 0.446E+00, 0.232E+01] d Energy = 0.1424692E+01-0.405E-01 d Force =-0.7739992E+02[-0.752E+02,-0.796E+02] d Ewald =-0.7738821E+02-0.117E-01 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -1.424692 1 .order -1.384179 -2.322120 -0.446237 (g-gl).g = 0.285E+01 g.g = 0.274E+01 gl.gl = 0.653E+01 g(Force) = 0.274E+01 g(Stress)= 0.000E+00 ortho =-0.111E+00 gamma = 0.43631 trial = 0.86340 opt step = 1.04103 (harmonic = 1.06879) maximal distance =0.13048775 next E = -676.788549 (d E = -1.47095) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2606069E-01 (-0.1159930E+01) number of electron 559.9999998 magnetization augmentation part 34.8527918 magnetization free energy = -0.666944908456E+03 energy without entropy= -0.666944795119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2320927E-01 (-0.3109188E-01) number of electron 559.9999998 magnetization augmentation part 34.8652142 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0218 1.0218 free energy = -0.666968117725E+03 energy without entropy= -0.666968112346E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5219869E-02 (-0.1355102E-02) number of electron 559.9999998 magnetization augmentation part 34.8550554 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3859 1.0700 1.7019 free energy = -0.666962897856E+03 energy without entropy= -0.666962897386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2712128E-02 (-0.7221316E-03) number of electron 559.9999998 magnetization augmentation part 34.8508956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2897 2.0147 0.9272 0.9272 free energy = -0.666960185728E+03 energy without entropy= -0.666960185709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4884469E-03 (-0.2703074E-03) number of electron 559.9999998 magnetization augmentation part 34.8533100 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1963 2.3104 0.9320 0.9320 0.6110 free energy = -0.666959697281E+03 energy without entropy= -0.666959697278E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3224451E-03 (-0.3830317E-04) number of electron 559.9999998 magnetization augmentation part 34.8537288 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 2.5746 1.0219 1.0219 0.8821 0.8821 free energy = -0.666959374836E+03 energy without entropy= -0.666959374835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.2946733E-03 (-0.1477180E-04) number of electron 559.9999998 magnetization augmentation part 34.8540603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3365 2.5572 1.6656 1.2237 0.8755 0.8485 0.8485 free energy = -0.666959080162E+03 energy without entropy= -0.666959080162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1344 total energy-change (2. order) : 0.1184131E-03 (-0.2484041E-04) number of electron 559.9999998 magnetization augmentation part 34.8546696 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3367 2.6369 2.0185 1.0853 1.0853 0.8321 0.8321 0.8669 free energy = -0.666958961749E+03 energy without entropy= -0.666958961749E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 9) --------------------------------------- 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7.20008 12.83830 1.03330 0.035744 0.024218 0.009243 5.90608 0.00000 3.90921 0.152426 0.000000 -0.728855 1.31167 0.00000 11.90853 -0.453370 0.000000 0.798652 4.53378 0.00000 4.74844 -0.481781 0.000000 -0.149794 2.64066 0.00000 11.12536 1.244337 0.000000 0.246892 ----------------------------------------------------------------------------------- total drift: 0.140512 0.000000 -0.234787 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -676.7817688761 eV energy without entropy= -676.7817688760 energy(sigma->0) = -676.78176888 d Force = 0.3966887E-01[-0.125E-01, 0.918E-01] d Energy = 0.3947678E-01 0.192E-03 d Force =-0.1536901E+02[-0.153E+02,-0.155E+02] d Ewald =-0.1536890E+02-0.109E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4871503E+00 (-0.1233231E+02) number of electron 560.0000007 magnetization augmentation part 34.9163109 magnetization free energy = -0.667446112004E+03 energy without entropy= -0.667446112004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2967095E+00 (-0.3727277E+00) number of electron 560.0000006 magnetization augmentation part 34.8864571 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0833 1.0833 free energy = -0.667742821491E+03 energy without entropy= -0.667742821491E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4146003E-01 (-0.1311410E-01) number of electron 560.0000006 magnetization augmentation part 34.8775902 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3948 1.0969 1.6926 free energy = -0.667701361459E+03 energy without entropy= -0.667701361459E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1689281E-01 (-0.4812340E-02) number of electron 560.0000006 magnetization augmentation part 34.8826695 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3938 2.1344 1.0235 1.0235 free energy = -0.667684468653E+03 energy without entropy= -0.667684468653E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3128258E-02 (-0.1315660E-02) number of electron 560.0000006 magnetization augmentation part 34.8808956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3638 2.4042 0.8966 1.0771 1.0771 free energy = -0.667681340396E+03 energy without entropy= -0.667681340396E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1274127E-02 (-0.2059503E-03) number of electron 560.0000006 magnetization augmentation part 34.8805260 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3898 2.6282 0.9811 0.9811 1.1792 1.1792 free energy = -0.667680066269E+03 energy without entropy= -0.667680066269E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8008056E-03 (-0.7049936E-04) number of electron 560.0000006 magnetization augmentation part 34.8811411 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4310 2.5906 1.9033 1.1446 0.9231 1.0124 1.0124 free energy = -0.667679265463E+03 energy without entropy= -0.667679265463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2595019E-03 (-0.5986326E-04) number of electron 560.0000006 magnetization augmentation part 34.8813552 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4819 2.9585 2.0096 1.0919 1.0919 1.2534 0.9277 1.0401 free energy = -0.667679005961E+03 energy without entropy= -0.667679005961E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7662879E-04 (-0.5073819E-04) number of electron 560.0000006 magnetization augmentation part 34.8813552 magnetization free energy = -0.667679082590E+03 energy without entropy= -0.667679082590E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4711 2 -39.1769 3 -39.7781 4 -39.7781 5 -39.8762 6 -41.2608 7 -41.2231 8 -41.2231 9 -44.2610 10 -44.2610 11 -41.6776 12 -41.6776 13 -41.5661 14 -41.7313 15 -41.6779 16 -41.6779 17 -98.7778 18 -98.7778 19 -98.2929 20 -98.2929 21 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1.12567 6.30757 8.93958 -0.133994 -0.103635 0.028535 7.50656 1.99677 2.01769 -0.062959 0.107063 -0.317723 7.50656 14.05883 2.01769 -0.062959 -0.107063 -0.317723 7.19927 3.22507 1.02478 0.109166 -0.118467 0.195736 7.19927 12.83053 1.02478 0.109166 0.118467 0.195736 5.90800 0.00000 3.89575 -0.112128 0.000000 -0.092082 1.30870 0.00000 11.91637 -0.142747 0.000000 -0.227293 4.52631 0.00000 4.74618 -0.145541 0.000000 -0.119552 2.65416 0.00000 11.13979 -0.266562 0.000000 -0.072913 ----------------------------------------------------------------------------------- total drift: -0.007453 0.000000 0.016625 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4730479406 eV energy without entropy= -677.4730479406 energy(sigma->0) = -677.47304794 d Force = 0.6888050E+00[ 0.605E-01, 0.132E+01] d Energy = 0.6912791E+00-0.247E-02 d Force =-0.2094066E+03[-0.209E+03,-0.209E+03] d Ewald =-0.2094016E+03-0.501E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.691279 1 .order -0.688805 -1.317079 -0.060531 (g-gl).g = 0.335E+01 g.g = 0.356E+01 gl.gl = 0.274E+01 g(Force) = 0.356E+01 g(Stress)= 0.000E+00 ortho =-0.702E-01 gamma = 1.22388 trial = 0.37935 opt step = 0.39740 (harmonic = 0.39763) maximal distance =0.07409049 next E = -677.474488 (d E = -0.69272) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2788863E-02 (-0.2794629E-01) number of electron 560.0000007 magnetization augmentation part 34.8834652 magnetization free energy = -0.667681794824E+03 energy without entropy= -0.667681794824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7283381E-03 (-0.8412778E-03) number of electron 560.0000007 magnetization augmentation part 34.8819956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0252 1.0252 free energy = -0.667682523163E+03 energy without entropy= -0.667682523163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4489816E-04 (-0.2904780E-04) number of electron 560.0000007 magnetization augmentation part 34.8819956 magnetization free energy = -0.667682478264E+03 energy without entropy= -0.667682478264E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4573 2 -39.1696 3 -39.7698 4 -39.7698 5 -39.8699 6 -41.2492 7 -41.2104 8 -41.2104 9 -44.2508 10 -44.2508 11 -41.6779 12 -41.6779 13 -41.5661 14 -41.7323 15 -41.6779 16 -41.6779 17 -98.7749 18 -98.7749 19 -98.2863 20 -98.2863 21 -96.6808 22 -96.6808 23 -96.5948 24 -96.5948 25 -98.2564 26 -97.6453 27 -98.1900 28 -98.1900 29 -98.8871 30 -97.9985 31 -98.0141 32 -98.0141 33 -77.7824 34 -77.7824 35 -78.2301 36 -78.2301 37 -78.1764 38 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0.00000 285 0.2889 0.00000 286 0.6513 0.00000 287 0.6887 0.00000 288 0.9079 0.00000 289 1.0097 0.00000 290 1.1871 0.00000 291 1.2336 0.00000 292 1.3379 0.00000 293 1.3577 0.00000 294 1.7209 0.00000 295 1.7921 0.00000 296 1.8941 0.00000 297 1.9101 0.00000 298 1.9863 0.00000 299 2.0847 0.00000 300 2.0869 0.00000 301 2.1758 0.00000 302 2.2341 0.00000 303 2.2643 0.00000 304 2.3389 0.00000 305 2.3408 0.00000 306 2.4972 0.00000 307 2.5040 0.00000 308 2.5751 0.00000 309 2.6276 0.00000 310 2.6449 0.00000 311 2.6959 0.00000 312 2.8105 0.00000 313 2.8511 0.00000 314 2.9068 0.00000 315 2.9366 0.00000 316 2.9504 0.00000 317 3.0734 0.00000 318 3.0751 0.00000 319 3.1411 0.00000 320 3.1484 0.00000 321 3.1512 0.00000 322 3.1894 0.00000 323 3.1987 0.00000 324 3.2589 0.00000 325 3.3260 0.00000 326 3.3695 0.00000 327 3.3986 0.00000 328 3.4539 0.00000 329 3.4777 0.00000 330 3.4946 0.00000 331 3.5167 0.00000 332 3.5634 0.00000 333 3.5717 0.00000 334 3.6018 0.00000 335 3.6479 0.00000 336 3.6481 0.00000 337 3.6672 0.00000 338 3.7608 0.00000 339 3.7970 0.00000 340 3.8360 0.00000 341 3.8500 0.00000 342 3.9179 0.00000 343 3.9354 0.00000 344 3.9388 0.00000 345 3.9556 0.00000 346 4.0390 0.00000 347 4.0416 0.00000 348 4.0468 0.00000 349 4.0900 0.00000 350 4.1012 0.00000 351 4.1294 0.00000 352 4.1515 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -34.1551 2.00000 2 -33.9618 2.00000 3 -33.9143 2.00000 4 -33.9143 2.00000 5 -32.5896 2.00000 6 -32.5020 2.00000 7 -32.5019 2.00000 8 -31.9034 2.00000 9 -27.0965 2.00000 10 -27.0912 2.00000 11 -26.5579 2.00000 12 -26.5531 2.00000 13 -25.6098 2.00000 14 -25.6070 2.00000 15 -24.8583 2.00000 16 -24.8509 2.00000 17 -24.8456 2.00000 18 -24.8381 2.00000 19 -24.6012 2.00000 20 -24.5980 2.00000 21 -24.5179 2.00000 22 -24.5145 2.00000 23 -24.3825 2.00000 24 -24.3787 2.00000 25 -24.2204 2.00000 26 -23.2968 2.00000 27 -23.2431 2.00000 28 -23.1358 2.00000 29 -23.1101 2.00000 30 -23.0852 2.00000 31 -23.0483 2.00000 32 -22.9765 2.00000 33 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5.90809 0.00000 3.89511 -0.122831 0.000000 -0.065233 1.30855 0.00000 11.91674 -0.130640 0.000000 -0.273554 4.52595 0.00000 4.74607 -0.130421 0.000000 -0.118725 2.65480 0.00000 11.14048 -0.330998 0.000000 -0.089827 ----------------------------------------------------------------------------------- total drift: -0.022445 0.000000 0.092649 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.4748349521 eV energy without entropy= -677.4748349521 energy(sigma->0) = -677.47483495 d Force = 0.1456269E-02[ 0.322E-04, 0.288E-02] d Energy = 0.1787011E-02-0.331E-03 d Force =-0.9959770E+01[-0.996E+01,-0.996E+01] d Ewald =-0.9959769E+01-0.445E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2549105E+00 (-0.5288347E+01) number of electron 560.0000034 magnetization augmentation part 35.0024058 magnetization free energy = -0.667937433650E+03 energy without entropy= -0.667937433650E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1163788E+00 (-0.1663237E+00) number of electron 560.0000034 magnetization augmentation part 34.9579422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2230 1.2230 free energy = -0.668053812460E+03 energy without entropy= -0.668053812460E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2498826E-01 (-0.8898381E-02) number of electron 560.0000034 magnetization augmentation part 34.9819809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 0.9921 2.0479 free energy = -0.668028824205E+03 energy without entropy= -0.668028824205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2973780E-02 (-0.3721190E-02) number of electron 560.0000034 magnetization augmentation part 34.9913405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4927 2.2904 1.0938 1.0938 free energy = -0.668025850424E+03 energy without entropy= -0.668025850424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8010180E-03 (-0.8857075E-03) number of electron 560.0000034 magnetization augmentation part 34.9845289 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4236 2.5001 1.1925 1.1925 0.8093 free energy = -0.668025049406E+03 energy without entropy= -0.668025049406E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1624296E-04 (-0.1214556E-03) number of electron 560.0000034 magnetization augmentation part 34.9839277 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4061 2.5349 1.5455 1.0441 0.9531 0.9531 free energy = -0.668025033163E+03 energy without entropy= -0.668025033163E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.9111242E-04 (-0.2661709E-04) number of electron 560.0000034 magnetization augmentation part 34.9839277 magnetization free energy = -0.668025124276E+03 energy without entropy= -0.668025124276E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4171 2 -39.2011 3 -39.7710 4 -39.7710 5 -39.9038 6 -41.2012 7 -41.1727 8 -41.1727 9 -44.3795 10 -44.3795 11 -41.7969 12 -41.7969 13 -41.7293 14 -41.9013 15 -41.7902 16 -41.7902 17 -98.8197 18 -98.8197 19 -98.3469 20 -98.3469 21 -96.6467 22 -96.6467 23 -96.5671 24 -96.5671 25 -98.2940 26 -97.6777 27 -98.1695 28 -98.1695 29 -98.8864 30 -97.9919 31 -97.9988 32 -97.9988 33 -77.8605 34 -77.8605 35 -78.2760 36 -78.2760 37 -78.1984 38 -78.1984 39 -78.3741 40 -78.3741 41 -78.0012 42 -78.0012 43 -77.9598 44 -77.9598 45 -78.8572 46 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-43.2000 128 -41.7753 129 -43.2741 130 -41.9865 E-fermi : -2.0481 XC(G=0): -3.8738 alpha+bet : -3.0568 Fermi energy: -2.0481095781 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -34.1165 2.00000 2 -33.9156 2.00000 3 -33.8786 2.00000 4 -33.8786 2.00000 5 -32.6242 2.00000 6 -32.5047 2.00000 7 -32.5046 2.00000 8 -31.9349 2.00000 9 -27.2634 2.00000 10 -27.2585 2.00000 11 -26.6193 2.00000 12 -26.6146 2.00000 13 -25.6534 2.00000 14 -25.6507 2.00000 15 -25.1040 2.00000 16 -25.0969 2.00000 17 -25.0330 2.00000 18 -25.0256 2.00000 19 -24.7573 2.00000 20 -24.7541 2.00000 21 -24.7022 2.00000 22 -24.6992 2.00000 23 -24.5500 2.00000 24 -24.5464 2.00000 25 -24.1830 2.00000 26 -23.3545 2.00000 27 -23.2885 2.00000 28 -23.2117 2.00000 29 -23.2043 2.00000 30 -23.1668 2.00000 31 -23.1529 2.00000 32 -23.1145 2.00000 33 -23.1105 2.00000 34 -23.0164 2.00000 35 -22.9868 2.00000 36 -22.8858 2.00000 37 -22.8416 2.00000 38 -22.7916 2.00000 39 -22.7872 2.00000 40 -22.7676 2.00000 41 -22.7373 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2.00000 140 -9.7061 2.00000 141 -9.6424 2.00000 142 -9.6317 2.00000 143 -9.5000 2.00000 144 -9.4581 2.00000 145 -9.1205 2.00000 146 -8.9578 2.00000 147 -8.9454 2.00000 148 -8.8798 2.00000 149 -8.7667 2.00000 150 -8.7124 2.00000 151 -8.5237 2.00000 152 -8.3992 2.00000 153 -8.3639 2.00000 154 -8.2000 2.00000 155 -8.1577 2.00000 156 -8.1276 2.00000 157 -8.1014 2.00000 158 -8.0846 2.00000 159 -7.7511 2.00000 160 -7.7441 2.00000 161 -7.7397 2.00000 162 -7.6836 2.00000 163 -7.6647 2.00000 164 -7.6522 2.00000 165 -7.6077 2.00000 166 -7.5843 2.00000 167 -7.5669 2.00000 168 -7.4869 2.00000 169 -7.4783 2.00000 170 -7.4627 2.00000 171 -7.4483 2.00000 172 -7.3739 2.00000 173 -7.3650 2.00000 174 -7.2542 2.00000 175 -7.2468 2.00000 176 -7.1694 2.00000 177 -7.1663 2.00000 178 -7.1302 2.00000 179 -7.1200 2.00000 180 -7.0216 2.00000 181 -6.9924 2.00000 182 -6.9617 2.00000 183 -6.9449 2.00000 184 -6.9033 2.00000 185 -6.8221 2.00000 186 -6.7984 2.00000 187 -6.7714 2.00000 188 -6.7216 2.00000 189 -6.6681 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2.00000 240 -4.9666 2.00000 241 -4.9114 2.00000 242 -4.8900 2.00000 243 -4.8286 2.00000 244 -4.8242 2.00000 245 -4.7521 2.00000 246 -4.7081 2.00000 247 -4.6980 2.00000 248 -4.6869 2.00000 249 -4.6529 2.00000 250 -4.6292 2.00000 251 -4.6009 2.00000 252 -4.5977 2.00000 253 -4.5580 2.00000 254 -4.5422 2.00000 255 -4.5052 2.00000 256 -4.4596 2.00000 257 -4.4413 2.00000 258 -4.4077 2.00000 259 -4.3904 2.00000 260 -4.3486 2.00000 261 -4.3447 2.00000 262 -4.3068 2.00000 263 -4.2993 2.00000 264 -4.2731 2.00000 265 -4.1920 2.00000 266 -4.1367 2.00000 267 -4.1323 2.00000 268 -4.0778 2.00000 269 -3.2226 2.00000 270 -3.1125 2.00000 271 -3.0553 2.00000 272 -2.9450 2.00000 273 -2.6249 2.00000 274 -2.5352 2.00000 275 -2.5133 2.00000 276 -2.4980 2.00000 277 -2.4773 2.00000 278 -2.3975 2.00000 279 -2.3523 2.00000 280 -2.3386 2.00000 281 -1.2949 0.00000 282 -0.7088 0.00000 283 -0.5418 0.00000 284 0.1772 0.00000 285 0.3209 0.00000 286 0.6791 0.00000 287 0.7114 0.00000 288 0.9165 0.00000 289 1.0480 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----------------------------------------------------------------------------------------------- 0.113E+02 0.559E-10 0.173E+03 -.227E-12 -.297E-12 -.873E-11 -.113E+02 0.000E+00 -.173E+03 -.290E-01 0.907E-13 0.122E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.30199 8.02780 1.93814 -0.363342 0.000000 0.298633 4.68141 8.02780 4.17512 -0.104223 0.000000 0.070114 5.60595 12.94109 4.17958 0.027176 -0.051338 0.419393 5.60595 3.11451 4.17958 0.027176 0.051338 0.419393 0.02194 0.00000 4.13878 -0.036166 0.000000 0.209834 3.66620 0.00000 1.83700 -0.080978 0.000000 0.013949 2.84475 4.96856 1.99433 0.134023 0.101938 0.508721 2.84475 11.08704 1.99433 0.134023 -0.101938 0.508721 8.97594 12.14899 3.22444 0.110234 -0.181687 -0.270101 8.97594 3.90661 3.22444 0.110234 0.181687 -0.270101 1.22042 12.06322 8.06972 -0.217713 0.097377 -0.284052 1.22042 3.99238 8.06972 -0.217713 -0.097377 -0.284052 8.38138 0.00000 8.10576 -0.026207 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0.034567 0.215168 -0.224972 4.53491 11.90486 6.49890 -0.062574 -0.172215 0.113969 4.53491 4.15074 6.49890 -0.062574 0.172215 0.113969 9.30435 12.18166 6.46206 -0.081023 0.154217 -0.092233 9.30435 3.87394 6.46206 -0.081023 -0.154217 -0.092233 7.04826 13.12765 6.40287 0.072091 -0.044654 0.152117 7.04826 2.92795 6.40287 0.072091 0.044654 0.152117 9.00195 14.62936 6.47500 0.012747 -0.041706 0.204667 9.00195 1.42624 6.47500 0.012747 0.041706 0.204667 4.23111 9.46788 6.52235 -0.140910 0.251010 -0.051665 4.23111 6.58772 6.52235 -0.140910 -0.251010 -0.051665 2.26788 10.98025 6.31414 0.040976 0.088759 0.054010 2.26788 5.07535 6.31414 0.040976 -0.088759 0.054010 8.50306 13.39909 4.51552 -0.155421 0.619208 -0.132922 8.50306 2.65651 4.51552 -0.155421 -0.619208 -0.132922 3.84863 10.73527 4.49218 0.121843 0.001838 -0.182509 3.84863 5.32033 4.49218 0.121843 -0.001838 -0.182509 1.74406 8.02780 7.00149 -0.068613 0.000000 -0.003022 7.57236 10.74164 3.63148 0.244173 0.080562 -0.223854 7.57236 5.31396 3.63148 0.244173 -0.080562 -0.223854 1.97217 13.86717 7.22716 -0.206918 0.070963 0.055953 1.97217 2.18843 7.22716 -0.206918 -0.070963 0.055953 6.83292 10.23810 7.34874 -0.050902 -0.040791 -0.017091 6.83292 5.81750 7.34874 -0.050902 0.040791 -0.017091 0.83790 11.00383 3.99227 -0.058572 -0.014636 -0.191545 0.83790 5.05177 3.99227 -0.058572 0.014636 -0.191545 2.70588 11.88377 9.26255 -0.122971 0.468967 0.001350 2.70588 4.17183 9.26255 -0.122971 -0.468967 0.001350 7.53127 12.20417 9.28395 -0.136568 -0.562253 0.073116 7.53127 3.85143 9.28395 -0.136568 0.562253 0.073116 0.11689 13.13139 9.31377 0.263964 0.254514 0.048284 0.11689 2.92421 9.31377 0.263964 -0.254514 0.048284 7.77092 14.57901 9.23924 -0.209829 0.077933 0.211816 7.77092 1.47659 9.23924 -0.209829 -0.077933 0.211816 2.94335 9.49819 9.22700 -0.326337 -0.108291 0.065516 2.94335 6.55741 9.22700 -0.326337 0.108291 0.065516 4.88662 10.95990 9.40129 0.398260 -0.322418 -0.029812 4.88662 5.09570 9.40129 0.398260 0.322418 -0.029812 8.30097 13.35715 11.30596 0.067092 0.095537 -0.291524 8.30097 2.69845 11.30596 0.067092 -0.095537 -0.291524 3.37212 10.72459 11.31100 0.095724 -0.080453 -0.658998 3.37212 5.33101 11.31100 0.095724 0.080453 -0.658998 5.47172 8.02780 8.81907 0.049641 0.000000 0.031414 6.51269 0.00000 7.20606 -0.072459 0.000000 0.030075 0.70847 0.00000 8.62020 -0.104577 0.000000 0.002473 0.88859 2.78395 2.22062 -0.254676 0.277734 0.000979 0.88859 13.27165 2.22062 -0.254676 -0.277734 0.000979 5.22942 13.92975 8.62619 0.196969 -0.044638 -0.125274 5.22942 2.12585 8.62619 0.196969 0.044638 -0.125274 0.34593 10.15966 8.46872 0.164672 0.026012 -0.140124 0.34593 5.89594 8.46872 0.164672 -0.026012 -0.140124 7.55689 2.99229 1.89924 0.112822 0.124445 0.218250 7.55689 13.06331 1.89924 0.112822 -0.124445 0.218250 5.50242 0.00000 4.79357 -0.168305 0.000000 -0.133553 1.69004 0.00000 11.02142 0.109857 0.000000 0.244774 1.64118 8.02780 6.03266 0.017670 0.000000 0.037249 0.84634 8.02780 7.37918 0.089235 0.000000 0.000624 6.82576 10.47512 3.00930 -0.087703 -0.036340 -0.128717 6.82576 5.58048 3.00930 -0.087703 0.036340 -0.128717 7.68780 9.97738 4.25846 0.036668 -0.164130 0.072662 7.68780 6.07822 4.25846 0.036668 0.164130 0.072662 2.49111 13.82213 6.40066 -0.032185 -0.101615 0.045977 2.49111 2.23347 6.40066 -0.032185 0.101615 0.045977 1.11834 14.32068 7.00134 0.246580 -0.137431 0.022013 1.11834 1.73492 7.00134 0.246580 0.137431 0.022013 7.62890 10.21881 6.78719 -0.099238 0.000547 0.089823 7.62890 5.83679 6.78719 -0.099238 -0.000547 0.089823 6.11213 9.71636 6.92419 0.098727 0.102067 -0.019628 6.11213 6.33924 6.92419 0.098727 -0.102067 -0.019628 0.91903 10.01509 3.96747 -0.033760 -0.132747 0.005298 0.91903 6.04051 3.96747 -0.033760 0.132747 0.005298 1.20794 11.22287 4.89955 0.263622 -0.002950 0.177137 1.20794 4.83273 4.89955 0.263622 0.002950 0.177137 5.51650 8.02780 9.78986 -0.005773 0.000000 0.045246 6.38289 8.02780 8.48555 -0.046785 0.000000 0.056547 6.21496 0.00000 6.26458 0.091858 0.000000 0.172953 0.96049 0.00000 9.58811 0.111462 0.000000 0.064724 5.69332 0.00000 7.73654 0.177020 0.000000 -0.054264 1.54478 0.00000 8.13638 0.137393 0.000000 0.030987 1.52250 2.47225 2.96243 -0.035725 0.050522 -0.166901 1.52250 13.58335 2.96243 -0.035725 -0.050522 -0.166901 0.71086 1.94567 1.69868 0.010511 0.114889 0.005514 0.71086 14.10993 1.69868 0.010511 -0.114889 0.005514 4.70479 13.78482 9.43242 -0.106986 -0.034287 0.097336 4.70479 2.27078 9.43242 -0.106986 0.034287 0.097336 6.12603 14.30348 8.90039 -0.029560 -0.011475 0.256144 6.12603 1.75212 8.90039 -0.029560 0.011475 0.256144 9.19512 10.27649 9.07806 0.064636 0.098447 0.199407 9.19512 5.77911 9.07806 0.064636 -0.098447 0.199407 1.12644 9.75282 8.94145 -0.053017 0.034302 0.123694 1.12644 6.30278 8.94145 -0.053017 -0.034302 0.123694 7.50698 1.99892 2.01088 -0.071290 0.078535 -0.294772 7.50698 14.05668 2.01088 -0.071290 -0.078535 -0.294772 7.20109 3.22518 1.02593 0.041923 -0.039650 0.032235 7.20109 12.83042 1.02593 0.041923 0.039650 0.032235 5.90631 0.00000 3.89042 -0.138358 0.000000 0.030305 1.30537 0.00000 11.91372 -0.166263 0.000000 -0.099655 4.52160 0.00000 4.74329 0.208406 0.000000 -0.084055 2.65219 0.00000 11.14256 -0.001004 0.000000 -0.010412 ----------------------------------------------------------------------------------- total drift: 0.022145 0.000000 -0.045185 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.8031546387 eV energy without entropy= -677.8031546387 energy(sigma->0) = -677.80315464 d Force = 0.3273281E+00[ 0.862E-01, 0.568E+00] d Energy = 0.3283197E+00-0.992E-03 d Force =-0.1502330E+03[-0.152E+03,-0.149E+03] d Ewald =-0.1502337E+03 0.681E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.328320 1 .order -0.327328 -0.568485 -0.086171 (g-gl).g = 0.914E+00 g.g = 0.148E+01 gl.gl = 0.356E+01 g(Force) = 0.148E+01 g(Stress)= 0.000E+00 ortho = 0.179E-02 gamma = 0.25678 trial = 0.38296 opt step = 0.45041 (harmonic = 0.45138) maximal distance =0.02586607 next E = -677.810748 (d E = -0.33591) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7153216E-02 (-0.1641844E+00) number of electron 560.0000037 magnetization augmentation part 35.0047981 magnetization free energy = -0.668032186380E+03 energy without entropy= -0.668032186380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3530159E-02 (-0.5257963E-02) number of electron 560.0000037 magnetization augmentation part 34.9968759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1835 1.1835 free energy = -0.668035716539E+03 energy without entropy= -0.668035716539E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7611171E-03 (-0.2878882E-03) number of electron 560.0000037 magnetization augmentation part 35.0023541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5537 0.9922 2.1151 free energy = -0.668034955422E+03 energy without entropy= -0.668034955422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9017393E-05 (-0.1369477E-03) number of electron 560.0000037 magnetization augmentation part 35.0043051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5357 2.4927 1.0571 1.0571 free energy = -0.668034946404E+03 energy without entropy= -0.668034946404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 9( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6661662E-04 (-0.3318376E-04) number of electron 560.0000037 magnetization augmentation part 35.0043051 magnetization free energy = -0.668035013021E+03 energy without entropy= -0.668035013021E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.4125 2 -39.2133 3 -39.7778 4 -39.7778 5 -39.9174 6 -41.1951 7 -41.1689 8 -41.1689 9 -44.4105 10 -44.4105 11 -41.8262 12 -41.8262 13 -41.7684 14 -41.9397 15 -41.8187 16 -41.8187 17 -98.8347 18 -98.8347 19 -98.3666 20 -98.3666 21 -96.6405 22 -96.6405 23 -96.5622 24 -96.5622 25 -98.3068 26 -97.6913 27 -98.1715 28 -98.1715 29 -98.8911 30 -97.9949 31 -97.9985 32 -97.9985 33 -77.8831 34 -77.8831 35 -78.2920 36 -78.2920 37 -78.2107 38 -78.2107 39 -78.3930 40 -78.3930 41 -78.0201 42 -78.0201 43 -77.9860 44 -77.9860 45 -78.8890 46 -78.8890 47 -77.8618 48 -77.8618 49 -78.4939 50 -80.1707 51 -80.1707 52 -78.2774 53 -78.2774 54 -78.6349 55 -78.6349 56 -80.0386 57 -80.0386 58 -76.3388 59 -76.3388 60 -76.3707 61 -76.3707 62 -76.3516 63 -76.3516 64 -76.6453 65 -76.6453 66 -76.5838 67 -76.5838 68 -76.3598 69 -76.3598 70 -75.7469 71 -75.7469 72 -75.5160 73 -75.5160 74 -78.5186 75 -78.0285 76 -77.7790 77 -80.2660 78 -80.2660 79 -77.9285 80 -77.9285 81 -78.2252 82 -78.2252 83 -81.0918 84 -81.0918 85 -79.5093 86 -77.9240 87 -42.3967 88 -42.3093 89 -43.1729 90 -43.1729 91 -43.3877 92 -43.3877 93 -42.1290 94 -42.1290 95 -41.8199 96 -41.8199 97 -42.5191 98 -42.5191 99 -42.1619 100 -42.1619 101 -43.4147 102 -43.4147 103 -42.8348 104 -42.8348 105 -42.2737 106 -42.4855 107 -41.6488 108 -40.7634 109 -41.9775 110 -42.0602 111 -43.1683 112 -43.1683 113 -43.4487 114 -43.4487 115 -41.8684 116 -41.8684 117 -40.9342 118 -40.9342 119 -41.9931 120 -41.9931 121 -41.3817 122 -41.3817 123 -44.1380 124 -44.1380 125 -45.0690 126 -45.0690 127 -43.2004 128 -41.7861 129 -43.2645 130 -42.0064 E-fermi : -2.0524 XC(G=0): -3.8708 alpha+bet : -3.0568 Fermi energy: -2.0524367175 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -34.1120 2.00000 2 -33.9098 2.00000 3 -33.8750 2.00000 4 -33.8750 2.00000 5 -32.6379 2.00000 6 -32.5119 2.00000 7 -32.5118 2.00000 8 -31.9471 2.00000 9 -27.3020 2.00000 10 -27.2972 2.00000 11 -26.6397 2.00000 12 -26.6350 2.00000 13 -25.6660 2.00000 14 -25.6633 2.00000 15 -25.1534 2.00000 16 -25.1464 2.00000 17 -25.0708 2.00000 18 -25.0634 2.00000 19 -24.7967 2.00000 20 -24.7935 2.00000 21 -24.7368 2.00000 22 -24.7337 2.00000 23 -24.5870 2.00000 24 -24.5835 2.00000 25 -24.1826 2.00000 26 -23.3750 2.00000 27 -23.3072 2.00000 28 -23.2386 2.00000 29 -23.2314 2.00000 30 -23.1987 2.00000 31 -23.1831 2.00000 32 -23.1409 2.00000 33 -23.1380 2.00000 34 -23.0369 2.00000 35 -23.0076 2.00000 36 -22.9077 2.00000 37 -22.8638 2.00000 38 -22.8188 2.00000 39 -22.8154 2.00000 40 -22.7990 2.00000 41 -22.7533 2.00000 42 -22.5974 2.00000 43 -22.5551 2.00000 44 -22.5370 2.00000 45 -22.5268 2.00000 46 -22.4897 2.00000 47 -22.4800 2.00000 48 -22.3193 2.00000 49 -22.3066 2.00000 50 -22.3011 2.00000 51 -21.0188 2.00000 52 -21.0034 2.00000 53 -20.9868 2.00000 54 -20.9745 2.00000 55 -20.9150 2.00000 56 -20.8847 2.00000 57 -20.8742 2.00000 58 -20.8730 2.00000 59 -20.8549 2.00000 60 -20.8425 2.00000 61 -20.5939 2.00000 62 -20.5859 2.00000 63 -18.5056 2.00000 64 -17.9906 2.00000 65 -17.9392 2.00000 66 -17.8617 2.00000 67 -17.7863 2.00000 68 -17.7609 2.00000 69 -17.6861 2.00000 70 -17.6751 2.00000 71 -17.5637 2.00000 72 -17.4671 2.00000 73 -17.4471 2.00000 74 -17.4027 2.00000 75 -17.3776 2.00000 76 -17.3273 2.00000 77 -17.3272 2.00000 78 -17.2860 2.00000 79 -17.1854 2.00000 80 -17.1666 2.00000 81 -17.1584 2.00000 82 -17.1525 2.00000 83 -16.1539 2.00000 84 -16.1529 2.00000 85 -16.1141 2.00000 86 -16.0517 2.00000 87 -16.0508 2.00000 88 -16.0361 2.00000 89 -16.0263 2.00000 90 -16.0013 2.00000 91 -15.9998 2.00000 92 -15.4797 2.00000 93 -15.4479 2.00000 94 -15.4387 2.00000 95 -13.7366 2.00000 96 -13.6389 2.00000 97 -13.1627 2.00000 98 -13.0656 2.00000 99 -12.6499 2.00000 100 -12.6173 2.00000 101 -12.5681 2.00000 102 -12.5143 2.00000 103 -12.4742 2.00000 104 -12.4640 2.00000 105 -12.2948 2.00000 106 -12.1467 2.00000 107 -12.0759 2.00000 108 -11.5228 2.00000 109 -11.4441 2.00000 110 -11.4104 2.00000 111 -11.3759 2.00000 112 -11.2203 2.00000 113 -11.1974 2.00000 114 -11.1038 2.00000 115 -11.0906 2.00000 116 -11.0615 2.00000 117 -11.0597 2.00000 118 -10.9928 2.00000 119 -10.9620 2.00000 120 -10.8810 2.00000 121 -10.6812 2.00000 122 -10.6636 2.00000 123 -10.6395 2.00000 124 -10.5265 2.00000 125 -10.4659 2.00000 126 -10.4627 2.00000 127 -10.4502 2.00000 128 -10.4352 2.00000 129 -10.4125 2.00000 130 -10.3154 2.00000 131 -10.2566 2.00000 132 -10.2361 2.00000 133 -10.2329 2.00000 134 -10.1846 2.00000 135 -10.0688 2.00000 136 -10.0238 2.00000 137 -9.9541 2.00000 138 -9.8536 2.00000 139 -9.7883 2.00000 140 -9.7266 2.00000 141 -9.6635 2.00000 142 -9.6524 2.00000 143 -9.5193 2.00000 144 -9.4764 2.00000 145 -9.1378 2.00000 146 -8.9724 2.00000 147 -8.9613 2.00000 148 -8.8972 2.00000 149 -8.7845 2.00000 150 -8.7277 2.00000 151 -8.5412 2.00000 152 -8.4172 2.00000 153 -8.3812 2.00000 154 -8.2191 2.00000 155 -8.1711 2.00000 156 -8.1400 2.00000 157 -8.1244 2.00000 158 -8.1106 2.00000 159 -7.7712 2.00000 160 -7.7648 2.00000 161 -7.7615 2.00000 162 -7.7028 2.00000 163 -7.6849 2.00000 164 -7.6708 2.00000 165 -7.6333 2.00000 166 -7.5977 2.00000 167 -7.5824 2.00000 168 -7.5064 2.00000 169 -7.5021 2.00000 170 -7.4842 2.00000 171 -7.4680 2.00000 172 -7.3855 2.00000 173 -7.3794 2.00000 174 -7.2762 2.00000 175 -7.2697 2.00000 176 -7.1909 2.00000 177 -7.1852 2.00000 178 -7.1482 2.00000 179 -7.1416 2.00000 180 -7.0389 2.00000 181 -7.0087 2.00000 182 -6.9812 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-.867E+00 -.391E-03 0.106E-12 -.326E-02 ----------------------------------------------------------------------------------------------- 0.114E+02 0.737E-10 0.172E+03 0.426E-13 0.161E-12 0.116E-10 -.115E+02 0.000E+00 -.172E+03 0.767E-02 0.562E-12 0.886E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.29992 8.02780 1.94002 -0.364690 0.000000 0.289467 4.68073 8.02780 4.17587 -0.097455 0.000000 0.064599 5.60637 12.94055 4.18273 0.023425 -0.046999 0.411251 5.60637 3.11505 4.18273 0.023425 0.046999 0.411251 0.02150 0.00000 4.14037 -0.026664 0.000000 0.203699 3.66545 0.00000 1.83745 -0.077489 0.000000 0.008839 2.84560 4.96929 1.99743 0.135108 0.103197 0.500473 2.84560 11.08631 1.99743 0.135108 -0.103197 0.500473 8.97607 12.14990 3.22667 0.101967 -0.178662 -0.268697 8.97607 3.90570 3.22667 0.101967 0.178662 -0.268697 1.21908 12.06363 8.07063 -0.200632 0.105405 -0.261548 1.21908 3.99197 8.07063 -0.200632 -0.105405 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0.282103 0.154446 -0.236357 7.57302 5.31605 3.62997 0.282103 -0.154446 -0.236357 1.97316 13.86661 7.22739 -0.313251 0.111529 0.073772 1.97316 2.18899 7.22739 -0.313251 -0.111529 0.073772 6.83260 10.23821 7.34899 -0.029917 -0.044734 -0.036130 6.83260 5.81739 7.34899 -0.029917 0.044734 -0.036130 0.83922 11.00322 3.99341 -0.114447 -0.003245 -0.280938 0.83922 5.05238 3.99341 -0.114447 0.003245 -0.280938 2.70764 11.88340 9.26400 -0.200139 0.554983 -0.099027 2.70764 4.17220 9.26400 -0.200139 -0.554983 -0.099027 7.53304 12.20436 9.28525 -0.240310 -0.656884 -0.004680 7.53304 3.85124 9.28525 -0.240310 0.656884 -0.004680 0.11479 13.13289 9.31473 0.421249 0.223846 -0.045679 0.11479 2.92271 9.31473 0.421249 -0.223846 -0.045679 7.77070 14.57514 9.24110 -0.261424 0.268007 0.089084 7.77070 1.48046 9.24110 -0.261424 -0.268007 0.089084 2.94230 9.50115 9.22867 -0.358298 -0.269202 -0.058604 2.94230 6.55445 9.22867 -0.358298 0.269202 -0.058604 4.88492 10.95821 9.40220 0.574358 -0.293703 -0.130927 4.88492 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6.21498 0.00000 6.26490 0.092245 0.000000 0.157628 0.96046 0.00000 9.58797 0.118514 0.000000 0.078615 5.69344 0.00000 7.73690 0.206807 0.000000 -0.071494 1.54510 0.00000 8.13695 0.159284 0.000000 0.017517 1.52043 2.47353 2.96032 0.050513 0.005577 -0.076708 1.52043 13.58207 2.96032 0.050513 -0.005577 -0.076708 0.71085 1.94699 1.69896 0.009416 0.081395 -0.010919 0.71085 14.10861 1.69896 0.009416 -0.081395 -0.010919 4.70505 13.78417 9.43101 -0.159249 -0.042551 0.185995 4.70505 2.27143 9.43101 -0.159249 0.042551 0.185995 6.12627 14.30326 8.90156 -0.024541 -0.011182 0.264149 6.12627 1.75234 8.90156 -0.024541 0.011182 0.264149 9.19640 10.27758 9.07802 0.018255 0.101043 0.241272 9.19640 5.77802 9.07802 0.018255 -0.101043 0.241272 1.12649 9.75358 8.94174 -0.036092 0.023238 0.141329 1.12649 6.30202 8.94174 -0.036092 -0.023238 0.141329 7.50701 1.99929 2.00970 -0.071366 0.074691 -0.290254 7.50701 14.05631 2.00970 -0.071366 -0.074691 -0.290254 7.20142 3.22514 1.02620 0.029772 -0.024018 0.000137 7.20142 12.83046 1.02620 0.029772 0.024018 0.000137 5.90600 0.00000 3.88959 -0.139796 0.000000 0.046054 1.30481 0.00000 11.91318 -0.171618 0.000000 -0.069176 4.52084 0.00000 4.74280 0.266252 0.000000 -0.078243 2.65172 0.00000 11.14293 0.059460 0.000000 0.004306 ----------------------------------------------------------------------------------- total drift: -0.073788 0.000000 -0.060113 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -677.8104224875 eV energy without entropy= -677.8104224875 energy(sigma->0) = -677.81042249 d Force = 0.7138273E-02[-0.899E-03, 0.152E-01] d Energy = 0.7267849E-02-0.130E-03 d Force =-0.2674169E+02[-0.268E+02,-0.267E+02] d Ewald =-0.2674170E+02 0.638E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1436732E+00 (-0.3854344E+01) number of electron 559.9999996 magnetization augmentation part 35.0375281 magnetization free energy = -0.668178619645E+03 energy without entropy= -0.668178619645E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1000214E+00 (-0.1241312E+00) number of electron 559.9999996 magnetization augmentation part 35.0223478 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0552 1.0552 free energy = -0.668278641089E+03 energy without entropy= -0.668278641089E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1107208E-01 (-0.4188271E-02) number of electron 559.9999996 magnetization augmentation part 35.0262110 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4256 1.0275 1.8237 free energy = -0.668267569010E+03 energy without entropy= -0.668267569010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2115424E-02 (-0.2839375E-02) number of electron 559.9999996 magnetization augmentation part 35.0309446 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3266 2.0986 0.9405 0.9405 free energy = -0.668265453586E+03 energy without entropy= -0.668265453586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5187736E-03 (-0.5041794E-03) number of electron 559.9999996 magnetization augmentation part 35.0293175 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3418 2.4020 1.0510 1.0510 0.8632 free energy = -0.668264934813E+03 energy without entropy= -0.668264934813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.8314702E-05 (-0.1392614E-03) number of electron 559.9999996 magnetization augmentation part 35.0284864 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2914 2.4885 1.1003 1.1003 0.8841 0.8841 free energy = -0.668264926498E+03 energy without entropy= -0.668264926498E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 10( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.5958354E-05 (-0.1220677E-04) number of electron 559.9999996 magnetization augmentation part 35.0284864 magnetization free energy = -0.668264932456E+03 energy without entropy= -0.668264932456E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3460 2 -39.2424 3 -39.7396 4 -39.7396 5 -39.8768 6 -41.1215 7 -41.0973 8 -41.0973 9 -44.3921 10 -44.3921 11 -41.8654 12 -41.8654 13 -41.8415 14 -41.9979 15 -41.8450 16 -41.8450 17 -98.8377 18 -98.8377 19 -98.4010 20 -98.4010 21 -96.6466 22 -96.6466 23 -96.5822 24 -96.5822 25 -98.3178 26 -97.7243 27 -98.1460 28 -98.1460 29 -98.8288 30 -97.9569 31 -97.9733 32 -97.9733 33 -77.9100 34 -77.9100 35 -78.3426 36 -78.3426 37 -78.2602 38 -78.2602 39 -78.4390 40 -78.4390 41 -78.0512 42 -78.0512 43 -78.0261 44 -78.0261 45 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-44.9937 127 -43.1826 128 -41.8769 129 -43.3052 130 -42.0944 E-fermi : -2.1552 XC(G=0): -3.8732 alpha+bet : -3.0568 Fermi energy: -2.1552276951 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -34.0472 2.00000 2 -33.8379 2.00000 3 -33.8058 2.00000 4 -33.8058 2.00000 5 -32.5980 2.00000 6 -32.4751 2.00000 7 -32.4750 2.00000 8 -31.9758 2.00000 9 -27.3470 2.00000 10 -27.3419 2.00000 11 -26.6956 2.00000 12 -26.6911 2.00000 13 -25.6232 2.00000 14 -25.6206 2.00000 15 -25.2407 2.00000 16 -25.2340 2.00000 17 -25.1259 2.00000 18 -25.1190 2.00000 19 -24.8237 2.00000 20 -24.8207 2.00000 21 -24.7163 2.00000 22 -24.7131 2.00000 23 -24.5732 2.00000 24 -24.5697 2.00000 25 -24.1919 2.00000 26 -23.4241 2.00000 27 -23.3632 2.00000 28 -23.3060 2.00000 29 -23.2947 2.00000 30 -23.2506 2.00000 31 -23.1972 2.00000 32 -23.1584 2.00000 33 -23.1544 2.00000 34 -23.0790 2.00000 35 -23.0542 2.00000 36 -22.9594 2.00000 37 -22.9159 2.00000 38 -22.8759 2.00000 39 -22.8389 2.00000 40 -22.8210 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----------------------------------------------------------------------------------------------- 0.127E+02 0.888E-10 0.184E+03 0.369E-12 0.840E-13 0.148E-11 -.127E+02 0.000E+00 -.186E+03 0.694E-02 0.455E-11 0.210E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.28597 8.02780 1.95190 -0.352916 0.000000 0.240225 4.67660 8.02780 4.17962 -0.082352 0.000000 0.032794 5.60824 12.93783 4.20120 0.039772 -0.018486 0.341412 5.60824 3.11777 4.20120 0.039772 0.018486 0.341412 0.01950 0.00000 4.14964 -0.021300 0.000000 0.172580 3.66144 0.00000 1.83914 -0.048242 0.000000 -0.017703 2.85104 4.97371 2.01749 0.126929 0.083222 0.451221 2.85104 11.08189 2.01749 0.126929 -0.083222 0.451221 8.97845 12.14956 3.22905 0.028170 -0.018377 -0.115150 8.97845 3.90604 3.22905 0.028170 0.018377 -0.115150 1.21074 12.06703 8.06869 -0.073674 0.057256 -0.170375 1.21074 3.98857 8.06869 -0.073674 -0.057256 -0.170375 8.37988 0.00000 8.10426 -0.070601 0.000000 -0.162923 3.55691 8.02780 8.07449 -0.058575 0.000000 -0.238289 5.95811 12.00448 8.14074 -0.100839 -0.052676 -0.184489 5.95811 4.05112 8.14074 -0.100839 0.052676 -0.184489 8.45406 13.31827 6.04640 -0.042862 0.142382 -0.053593 8.45406 2.73733 6.04640 -0.042862 -0.142382 -0.053593 3.70847 10.77948 5.98067 0.059969 0.019344 -0.261091 3.70847 5.27612 5.98067 0.059969 -0.019344 -0.261091 8.35249 13.30763 9.85969 -0.103705 -0.318068 -0.184808 8.35249 2.74797 9.85969 -0.103705 0.318068 -0.184808 3.49027 10.76996 9.87416 -0.130408 0.260816 -0.733691 3.49027 5.28564 9.87416 -0.130408 -0.260816 -0.733691 1.46292 8.02780 3.64796 -0.024047 0.000000 -0.624741 7.69849 8.02780 5.03722 0.016337 0.000000 -0.117693 2.78842 14.25862 4.17069 0.118495 -0.064008 -0.237065 2.78842 1.79698 4.17069 0.118495 0.064008 -0.237065 6.88348 0.00000 2.11560 -0.116176 0.000000 -0.131558 0.75741 0.00000 0.88465 0.080128 0.000000 0.142610 5.65157 6.17287 1.59576 0.032883 -0.193747 -0.195867 5.65157 9.88273 1.59576 0.032883 0.193747 -0.195867 4.53325 11.89906 6.50100 -0.027861 -0.037026 0.059798 4.53325 4.15654 6.50100 -0.027861 0.037026 0.059798 9.30175 12.18673 6.45645 0.061780 -0.008530 0.025855 9.30175 3.86887 6.45645 0.061780 0.008530 0.025855 7.05097 13.12652 6.40393 -0.199594 -0.080763 0.361986 7.05097 2.92908 6.40393 -0.199594 0.080763 0.361986 9.00166 14.62697 6.47778 0.098503 0.275823 0.491223 9.00166 1.42863 6.47778 0.098503 -0.275823 0.491223 4.22660 9.47637 6.51853 -0.118643 0.007128 -0.019086 4.22660 6.57923 6.51853 -0.118643 -0.007128 -0.019086 2.26901 10.98315 6.31136 -0.063277 0.087522 -0.016081 2.26901 5.07245 6.31136 -0.063277 -0.087522 -0.016081 8.49534 13.42386 4.52197 -0.105812 0.327134 -0.261919 8.49534 2.63174 4.52197 -0.105812 -0.327134 -0.261919 3.85256 10.73554 4.48121 0.083837 0.038164 0.044871 3.85256 5.32006 4.48121 0.083837 -0.038164 0.044871 1.74369 8.02780 7.00012 0.026966 0.000000 0.024760 7.58065 10.73545 3.62037 0.245978 0.023345 -0.135289 7.58065 5.32015 3.62037 0.245978 -0.023345 -0.135289 1.97050 13.86686 7.22958 -0.051645 0.003019 0.060605 1.97050 2.18874 7.22958 -0.051645 -0.003019 0.060605 6.83095 10.23771 7.34915 0.033793 0.015880 0.016978 6.83095 5.81789 7.34915 0.033793 -0.015880 0.016978 0.84148 11.00109 3.99189 -0.074768 -0.029320 -0.176960 0.84148 5.05451 3.99189 -0.074768 0.029320 -0.176960 2.70975 11.89275 9.26702 -0.016971 0.313574 0.026910 2.70975 4.16285 9.26702 -0.016971 -0.313574 0.026910 7.53442 12.19241 9.28954 -0.126982 -0.566655 -0.086059 7.53442 3.86319 9.28954 -0.126982 0.566655 -0.086059 0.11575 13.14222 9.31708 0.553285 0.120184 -0.225346 0.11575 2.91338 9.31708 0.553285 -0.120184 -0.225346 7.76494 14.56719 9.24908 -0.302529 0.508045 -0.166521 7.76494 1.48841 9.24908 -0.302529 -0.508045 -0.166521 2.93191 9.50597 9.23318 -0.280026 -0.297403 -0.082144 2.93191 6.54963 9.23318 -0.280026 0.297403 -0.082144 4.89019 10.94686 9.40275 0.372289 -0.285172 -0.044019 4.89019 5.10874 9.40275 0.372289 0.285172 -0.044019 8.30539 13.35910 11.28713 0.046518 0.045945 0.549496 8.30539 2.69650 11.28713 0.046518 -0.045945 0.549496 3.37670 10.72195 11.29274 0.021473 -0.082249 0.864615 3.37670 5.33365 11.29274 0.021473 0.082249 0.864615 5.47366 8.02780 8.82001 -0.104344 0.000000 -0.003009 6.51390 0.00000 7.20678 0.093825 0.000000 0.096723 0.70824 0.00000 8.61995 0.027331 0.000000 0.034114 0.88699 2.78871 2.22295 -0.497133 0.417759 -0.273726 0.88699 13.26689 2.22295 -0.497133 -0.417759 -0.273726 5.23479 13.93229 8.62764 0.024420 -0.137634 -0.095588 5.23479 2.12331 8.62764 0.024420 0.137634 -0.095588 0.34836 10.15448 8.46723 -0.066354 0.144045 -0.103416 0.34836 5.90112 8.46723 -0.066354 -0.144045 -0.103416 7.55867 2.99608 1.90349 0.044219 0.086188 0.073554 7.55867 13.05952 1.90349 0.044219 -0.086188 0.073554 5.50058 0.00000 4.79114 -0.019071 0.000000 -0.088834 1.69453 0.00000 11.02860 -0.102970 0.000000 -0.147910 1.64056 8.02780 6.03339 0.002794 0.000000 -0.046310 0.84877 8.02780 7.37995 0.008873 0.000000 0.035576 6.82355 10.47492 3.00712 -0.062658 -0.028639 -0.144428 6.82355 5.58068 3.00712 -0.062658 0.028639 -0.144428 7.68897 9.97671 4.25857 0.030934 -0.102451 -0.006778 7.68897 6.07889 4.25857 0.030934 0.102451 -0.006778 2.48998 13.81809 6.40367 -0.020650 -0.099644 0.037173 2.48998 2.23751 6.40367 -0.020650 0.099644 0.037173 1.12205 14.31930 7.00168 0.094891 -0.041954 -0.010878 1.12205 1.73630 7.00168 0.094891 0.041954 -0.010878 7.62804 10.21895 6.78952 -0.088319 0.002920 0.087971 7.62804 5.83665 6.78952 -0.088319 -0.002920 0.087971 6.11382 9.71834 6.92279 0.008107 0.032707 -0.071879 6.11382 6.33726 6.92279 0.008107 -0.032707 -0.071879 0.91784 10.01117 3.96873 -0.040328 -0.097842 -0.008787 0.91784 6.04443 3.96873 -0.040328 0.097842 -0.008787 1.21433 11.22115 4.89727 0.263727 -0.005157 0.188118 1.21433 4.83445 4.89727 0.263727 0.005157 0.188118 5.51478 8.02780 9.79011 0.004531 0.000000 0.078652 6.38309 8.02780 8.48806 0.055272 0.000000 0.029340 6.21679 0.00000 6.26898 0.046882 0.000000 0.006281 0.96262 0.00000 9.58901 0.082688 0.000000 0.031332 5.69781 0.00000 7.73672 0.055496 0.000000 0.030491 1.54926 0.00000 8.13921 0.018235 0.000000 0.068418 1.51443 2.47798 2.95175 0.216871 -0.051056 0.117477 1.51443 13.57762 2.95175 0.216871 0.051056 0.117477 0.71100 1.95300 1.69970 -0.016665 0.064612 -0.039269 0.71100 14.10260 1.69970 -0.016665 -0.064612 -0.039269 4.70290 13.78116 9.42980 -0.083760 -0.016277 0.039311 4.70290 2.27444 9.42980 -0.083760 0.016277 0.039311 6.12663 14.30229 8.91058 0.082161 0.014756 0.277297 6.12663 1.75331 8.91058 0.082161 -0.014756 0.277297 9.20108 10.28321 9.08249 0.115422 0.078025 0.114475 9.20108 5.77239 9.08249 0.115422 -0.078025 0.114475 1.12595 9.75660 8.94542 0.105999 -0.021956 0.173620 1.12595 6.29900 8.94542 0.105999 0.021956 0.173620 7.50574 2.00197 2.00019 -0.044082 0.047726 -0.203487 7.50574 14.05363 2.00019 -0.044082 -0.047726 -0.203487 7.20310 3.22452 1.02713 0.072241 0.021072 0.095999 7.20310 12.83108 1.02713 0.072241 -0.021072 0.095999 5.90227 0.00000 3.88769 -0.107331 0.000000 0.001261 1.29963 0.00000 11.91007 -0.215723 0.000000 0.168688 4.52334 0.00000 4.73965 0.050409 0.000000 -0.085720 2.65131 0.00000 11.14425 0.267629 0.000000 0.086494 ----------------------------------------------------------------------------------- total drift: -0.049686 0.000000 0.017117 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.0302558780 eV energy without entropy= -678.0302558780 energy(sigma->0) = -678.03025588 d Force = 0.2179505E+00[ 0.105E+00, 0.331E+00] d Energy = 0.2198334E+00-0.188E-02 d Force =-0.8172707E+02[-0.818E+02,-0.816E+02] d Ewald =-0.8172460E+02-0.246E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.219833 1 .order -0.217950 -0.330600 -0.105301 (g-gl).g = 0.852E+00 g.g = 0.842E+00 gl.gl = 0.148E+01 g(Force) = 0.842E+00 g(Stress)= 0.000E+00 ortho =-0.133E-01 gamma = 0.57402 trial = 0.39645 opt step = 0.56930 (harmonic = 0.58175) maximal distance =0.03108614 next E = -678.053367 (d E = -0.24294) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1167295E-01 (-0.7349342E+00) number of electron 559.9999976 magnetization augmentation part 35.0425585 magnetization free energy = -0.668276599443E+03 energy without entropy= -0.668276599443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1913637E-01 (-0.2397705E-01) number of electron 559.9999976 magnetization augmentation part 35.0354215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0511 1.0511 free energy = -0.668295735813E+03 energy without entropy= -0.668295735813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2219187E-02 (-0.8077936E-03) number of electron 559.9999976 magnetization augmentation part 35.0386926 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4797 1.0205 1.9390 free energy = -0.668293516627E+03 energy without entropy= -0.668293516627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4352461E-03 (-0.5887787E-03) number of electron 559.9999976 magnetization augmentation part 35.0412255 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3284 2.1820 0.9016 0.9016 free energy = -0.668293081380E+03 energy without entropy= -0.668293081380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6242527E-04 (-0.1065103E-03) number of electron 559.9999976 magnetization augmentation part 35.0406036 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 2.4663 0.8852 1.0027 1.0027 free energy = -0.668293018955E+03 energy without entropy= -0.668293018955E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 11( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3004599E-04 (-0.3187978E-04) number of electron 559.9999976 magnetization augmentation part 35.0406036 magnetization free energy = -0.668293049001E+03 energy without entropy= -0.668293049001E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.3097 2 -39.2541 3 -39.7180 4 -39.7180 5 -39.8516 6 -41.0786 7 -41.0582 8 -41.0582 9 -44.3774 10 -44.3774 11 -41.8854 12 -41.8854 13 -41.8753 14 -42.0271 15 -41.8591 16 -41.8591 17 -98.8364 18 -98.8364 19 -98.4155 20 -98.4155 21 -96.6510 22 -96.6510 23 -96.5973 24 -96.5973 25 -98.3179 26 -97.7361 27 -98.1288 28 -98.1288 29 -98.7921 30 -97.9309 31 -97.9552 32 -97.9552 33 -77.9216 34 -77.9216 35 -78.3617 36 -78.3617 37 -78.2802 38 -78.2802 39 -78.4580 40 -78.4580 41 -78.0646 42 -78.0646 43 -78.0433 44 -78.0433 45 -78.7227 46 -78.7227 47 -77.9296 48 -77.9296 49 -78.5646 50 -80.1463 51 -80.1463 52 -78.3491 53 -78.3491 54 -78.6884 55 -78.6884 56 -80.0305 57 -80.0305 58 -76.2503 59 -76.2503 60 -76.3783 61 -76.3783 62 -76.4263 63 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10173.74966 -0.00001 -0.00000 -5.70288 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -10.47780 -12.18265 -8.60905 -0.00000 0.00000 0.40490 ------------------------------------------------------------------------------------- Total 3.51843 2.35504 8.50163 0.00000 0.00000 1.48188 in kB 1.46264 0.97901 3.53421 0.00000 0.00000 0.61603 external pressure = 1.99 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force 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----------------------------------------------------------------------------------- 8.27989 8.02780 1.95708 -0.342975 0.000000 0.218694 4.67479 8.02780 4.18126 -0.075011 0.000000 0.017923 5.60905 12.93664 4.20926 0.043061 -0.006595 0.312486 5.60905 3.11896 4.20926 0.043061 0.006595 0.312486 0.01863 0.00000 4.15368 -0.017722 0.000000 0.149226 3.65969 0.00000 1.83988 -0.035233 0.000000 -0.027510 2.85341 4.97564 2.02624 0.124093 0.076405 0.430727 2.85341 11.07996 2.02624 0.124093 -0.076405 0.430727 8.97949 12.14942 3.23009 -0.005486 0.049047 -0.057767 8.97949 3.90618 3.23009 -0.005486 -0.049047 -0.057767 1.20710 12.06852 8.06784 -0.018678 0.038851 -0.132329 1.20710 3.98708 8.06784 -0.018678 -0.038851 -0.132329 8.37930 0.00000 8.10322 -0.081936 0.000000 -0.115020 3.55620 8.02780 8.07165 -0.069678 0.000000 -0.178102 5.95515 12.00274 8.14083 -0.075759 -0.044379 -0.174224 5.95515 4.05286 8.14083 -0.075759 0.044379 -0.174224 8.45302 13.32030 6.05110 -0.015555 0.141507 -0.359453 8.45302 2.73530 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0.293722 0.078215 0.207429 0.71106 1.95562 1.70003 -0.028928 0.056843 -0.051780 0.71106 14.09998 1.70003 -0.028928 -0.056843 -0.051780 4.70196 13.77985 9.42928 -0.050899 -0.003862 -0.023212 4.70196 2.27575 9.42928 -0.050899 0.003862 -0.023212 6.12679 14.30187 8.91452 0.127269 0.025753 0.283240 6.12679 1.75373 8.91452 0.127269 -0.025753 0.283240 9.20311 10.28566 9.08444 0.156502 0.067206 0.058645 9.20311 5.76994 9.08444 0.156502 -0.067206 0.058645 1.12571 9.75791 8.94703 0.165895 -0.041277 0.187515 1.12571 6.29769 8.94703 0.165895 0.041277 0.187515 7.50519 2.00314 1.99604 -0.032768 0.036896 -0.165381 7.50519 14.05246 1.99604 -0.032768 -0.036896 -0.165381 7.20383 3.22425 1.02753 0.090085 0.041247 0.137930 7.20383 12.83135 1.02753 0.090085 -0.041247 0.137930 5.90065 0.00000 3.88685 -0.092498 0.000000 -0.019380 1.29738 0.00000 11.90871 -0.236594 0.000000 0.272073 4.52444 0.00000 4.73828 -0.046127 0.000000 -0.088928 2.65113 0.00000 11.14482 0.359954 0.000000 0.122277 ----------------------------------------------------------------------------------- total drift: 0.008138 0.000000 -0.022799 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.0537743427 eV energy without entropy= -678.0537743427 energy(sigma->0) = -678.05377434 d Force = 0.2310937E-01[ 0.309E-03, 0.459E-01] d Energy = 0.2351846E-01-0.409E-03 d Force =-0.3569869E+02[-0.357E+02,-0.357E+02] d Ewald =-0.3569847E+02-0.220E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1320830E+00 (-0.1552023E+01) number of electron 559.9999926 magnetization augmentation part 35.0055688 magnetization free energy = -0.668425101933E+03 energy without entropy= -0.668425101933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3636319E-01 (-0.4663636E-01) number of electron 559.9999926 magnetization augmentation part 35.0224715 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8756 0.8756 free energy = -0.668461465119E+03 energy without entropy= -0.668461465119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2798539E-02 (-0.1442698E-02) number of electron 559.9999926 magnetization augmentation part 35.0136151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 1.0553 1.6400 free energy = -0.668458666580E+03 energy without entropy= -0.668458666580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1097406E-02 (-0.1024304E-02) number of electron 559.9999926 magnetization augmentation part 35.0086155 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3337 2.1279 0.9365 0.9365 free energy = -0.668457569174E+03 energy without entropy= -0.668457569174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1293648E-03 (-0.1970112E-03) number of electron 559.9999926 magnetization augmentation part 35.0100674 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3253 2.3905 1.0378 1.0378 0.8349 free energy = -0.668457439809E+03 energy without entropy= -0.668457439809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 12( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4579226E-04 (-0.5188358E-04) number of electron 559.9999926 magnetization augmentation part 35.0100674 magnetization free energy = -0.668457485602E+03 energy without entropy= -0.668457485602E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2771 2 -39.2981 3 -39.7181 4 -39.7181 5 -39.8481 6 -41.0469 7 -41.0246 8 -41.0246 9 -44.3784 10 -44.3784 11 -41.9310 12 -41.9310 13 -41.8963 14 -42.0794 15 -41.8958 16 -41.8958 17 -98.8705 18 -98.8705 19 -98.4672 20 -98.4672 21 -96.6844 22 -96.6844 23 -96.6227 24 -96.6227 25 -98.3399 26 -97.7729 27 -98.1503 28 -98.1503 29 -98.7657 30 -97.9159 31 -97.9558 32 -97.9558 33 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0.107E+03 0.551E-15 0.161E+03 -.861E+01 0.000E+00 -.805E+00 0.303E-03 0.447E-13 -.310E-02 ----------------------------------------------------------------------------------------------- 0.148E+02 0.660E-10 0.193E+03 -.782E-12 -.331E-12 0.281E-11 -.149E+02 0.000E+00 -.194E+03 -.131E-01 0.566E-12 0.855E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.26947 8.02780 1.96539 -0.325441 0.000000 0.180149 4.67191 8.02780 4.18349 -0.062975 0.000000 -0.007300 5.61042 12.93507 4.22197 0.053058 0.014100 0.262755 5.61042 3.12053 4.22197 0.053058 -0.014100 0.262755 0.01738 0.00000 4.16000 -0.020609 0.000000 0.130329 3.65718 0.00000 1.84061 -0.020079 0.000000 -0.046920 2.85740 4.97869 2.04074 0.107560 0.070686 0.386776 2.85740 11.07691 2.04074 0.107560 -0.070686 0.386776 8.98077 12.14960 3.23097 -0.040968 0.116530 -0.005971 8.98077 3.90600 3.23097 -0.040968 -0.116530 -0.005971 1.20231 12.07072 8.06574 0.038492 0.006062 -0.108563 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7.20546 3.22423 1.02911 0.092029 0.087939 0.135981 7.20546 12.83137 1.02911 0.092029 -0.087939 0.135981 5.89786 0.00000 3.88564 -0.054697 0.000000 -0.075633 1.29267 0.00000 11.90906 -0.181140 0.000000 0.210385 4.52548 0.00000 4.73584 -0.126332 0.000000 -0.085655 2.65367 0.00000 11.14650 0.249417 0.000000 0.137071 ----------------------------------------------------------------------------------- total drift: -0.077653 0.000000 -0.087973 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.2168140764 eV energy without entropy= -678.2168140764 energy(sigma->0) = -678.21681408 d Force = 0.1630600E+00[ 0.137E+00, 0.189E+00] d Energy = 0.1630397E+00 0.203E-04 d Force =-0.8415810E+01[-0.820E+01,-0.863E+01] d Ewald =-0.8415530E+01-0.280E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.163040 1 .order -0.163060 -0.188916 -0.137204 (g-gl).g = 0.117E+01 g.g = 0.118E+01 gl.gl = 0.842E+00 g(Force) = 0.118E+01 g(Stress)= 0.000E+00 ortho = 0.179E-02 gamma = 1.38463 trial = 0.15966 opt step = 0.58328 (harmonic = 0.58328) maximal distance =0.05298389 next E = -678.398847 (d E = -0.34507) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4531655E-01 (-0.1090654E+02) number of electron 559.9999908 magnetization augmentation part 34.9245782 magnetization free energy = -0.668412123260E+03 energy without entropy= -0.668412123260E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2627718E+00 (-0.3406528E+00) number of electron 559.9999909 magnetization augmentation part 34.9763096 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8338 0.8338 free energy = -0.668674895044E+03 energy without entropy= -0.668674895044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2075872E-01 (-0.1054794E-01) number of electron 559.9999909 magnetization augmentation part 34.9440002 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3181 1.0673 1.5689 free energy = -0.668654136322E+03 energy without entropy= -0.668654136322E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9599400E-02 (-0.7821682E-02) number of electron 559.9999909 magnetization augmentation part 34.9243882 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3201 2.1040 0.9282 0.9282 free energy = -0.668644536922E+03 energy without entropy= -0.668644536922E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1336318E-02 (-0.1482260E-02) number of electron 559.9999909 magnetization augmentation part 34.9281507 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3233 2.4204 1.0142 1.0142 0.8442 free energy = -0.668643200604E+03 energy without entropy= -0.668643200604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1461587E-03 (-0.3692963E-03) number of electron 559.9999909 magnetization augmentation part 34.9314838 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3224 2.6546 0.9075 0.9075 1.0713 1.0713 free energy = -0.668643346763E+03 energy without entropy= -0.668643346763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2196108E-03 (-0.2998894E-04) number of electron 559.9999909 magnetization augmentation part 34.9323162 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3482 2.4537 1.7747 1.0612 0.8186 0.9906 0.9906 free energy = -0.668643566374E+03 energy without entropy= -0.668643566374E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) :-0.3762938E-03 (-0.2221634E-04) number of electron 559.9999909 magnetization augmentation part 34.9334210 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4074 2.8396 1.9119 1.0523 1.0523 1.1569 0.9195 0.9195 free energy = -0.668643942667E+03 energy without entropy= -0.668643942667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.4289864E-03 (-0.1142972E-04) number of electron 559.9999909 magnetization augmentation part 34.9334842 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3949 2.4897 2.4897 1.2821 1.2821 0.9924 0.9924 0.8153 0.8153 free energy = -0.668644371654E+03 energy without entropy= -0.668644371654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.2382903E-03 (-0.6460347E-05) number of electron 559.9999909 magnetization augmentation part 34.9335105 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3063 2.5436 2.5436 1.3259 1.3259 0.9790 0.9790 0.7813 0.7813 0.4971 free energy = -0.668644609944E+03 energy without entropy= -0.668644609944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.1546053E-03 (-0.1871966E-05) number of electron 559.9999909 magnetization augmentation part 34.9335041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4098 3.1096 2.6238 1.2814 1.2814 1.1393 1.1393 1.0074 1.0074 0.7751 0.7337 free energy = -0.668644764549E+03 energy without entropy= -0.668644764549E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.2730982E-03 (-0.4064018E-05) number of electron 559.9999909 magnetization augmentation part 34.9335057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4786 4.0698 2.5652 1.8749 1.2454 1.2454 0.9663 0.9663 1.0588 0.8115 0.7304 0.7304 free energy = -0.668645037648E+03 energy without entropy= -0.668645037648E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1144815E-03 (-0.1831761E-05) number of electron 559.9999909 magnetization augmentation part 34.9335663 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4866 4.5999 2.6271 2.0050 1.2565 1.2565 0.9600 0.9600 1.1082 0.8322 0.8322 0.7010 0.7010 free energy = -0.668645152129E+03 energy without entropy= -0.668645152129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 13( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.7309567E-04 (-0.7426498E-06) number of electron 559.9999909 magnetization augmentation part 34.9335663 magnetization free energy = -0.668645225225E+03 energy without entropy= -0.668645225225E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.2060 2 -39.4543 3 -39.7527 4 -39.7527 5 -39.8626 6 -40.9780 7 -40.9543 8 -40.9543 9 -44.4021 10 -44.4021 11 -42.0791 12 -42.0791 13 -41.9752 14 -42.2452 15 -42.0212 16 -42.0212 17 -98.9866 18 -98.9866 19 -98.6404 20 -98.6404 21 -96.7826 22 -96.7826 23 -96.6929 24 -96.6929 25 -98.4213 26 -97.9001 27 -98.2312 28 -98.2312 29 -98.7128 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8419728E-01 (-0.2160949E+01) number of electron 559.9999868 magnetization augmentation part 34.8971101 magnetization free energy = -0.668729349407E+03 energy without entropy= -0.668729349407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5391226E-01 (-0.6531582E-01) number of electron 559.9999868 magnetization augmentation part 34.9186242 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8910 0.8910 free energy = -0.668783261663E+03 energy without entropy= -0.668783261663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4066699E-02 (-0.2023029E-02) number of electron 559.9999868 magnetization augmentation part 34.9063809 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4945 1.0695 1.9195 free energy = -0.668779194964E+03 energy without entropy= -0.668779194964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2036247E-02 (-0.1459026E-02) number of electron 559.9999868 magnetization augmentation part 34.8983528 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4032 2.3115 0.9490 0.9490 free energy = -0.668777158717E+03 energy without entropy= -0.668777158717E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1362154E-03 (-0.2873771E-03) number of electron 559.9999868 magnetization augmentation part 34.8997977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3589 2.5811 1.0361 1.0361 0.7822 free energy = -0.668777022502E+03 energy without entropy= -0.668777022502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 14( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2712331E-06 (-0.9410482E-04) number of electron 559.9999868 magnetization augmentation part 34.8997977 magnetization free energy = -0.668777022230E+03 energy without entropy= -0.668777022230E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge 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2.28298 9.42194 -0.106850 -0.001601 -0.042452 6.13370 14.30012 8.94987 0.009066 -0.081378 0.107190 6.13370 1.75548 8.94987 0.009066 0.081378 0.107190 9.22246 10.30308 9.09719 -0.003704 0.076681 0.038823 9.22246 5.75252 9.09719 -0.003704 -0.076681 0.038823 1.13101 9.76482 8.96288 0.042099 0.073997 -0.069736 1.13101 6.29078 8.96288 0.042099 -0.073997 -0.069736 7.50121 2.01169 1.96605 0.036498 -0.024985 0.052351 7.50121 14.04391 1.96605 0.036498 0.024985 0.052351 7.21246 3.22667 1.03632 0.035872 0.272356 -0.007692 7.21246 12.82893 1.03632 0.035872 -0.272356 -0.007692 5.88835 0.00000 3.87852 0.034620 0.000000 -0.141398 1.27528 0.00000 11.91091 0.058795 0.000000 -0.116452 4.52516 0.00000 4.72609 -0.085059 0.000000 -0.039802 2.66239 0.00000 11.15463 -0.127356 0.000000 0.171559 ----------------------------------------------------------------------------------- total drift: 0.055709 0.000000 0.067586 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5296180918 eV energy without entropy= -678.5296180918 energy(sigma->0) = -678.52961809 d Force = 0.1299211E+00[ 0.812E-01, 0.179E+00] d Energy = 0.1296656E+00 0.256E-03 d Force = 0.6829841E+00[ 0.809E+00, 0.557E+00] d Ewald = 0.6838629E+00-0.879E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.129666 1 .order -0.129921 -0.178632 -0.081210 (g-gl).g = 0.736E+00 g.g = 0.723E+00 gl.gl = 0.118E+01 g(Force) = 0.723E+00 g(Stress)= 0.000E+00 ortho = 0.122E-01 gamma = 0.62312 trial = 0.24439 opt step = 0.44810 (harmonic = 0.44810) maximal distance =0.03086359 next E = -678.563722 (d E = -0.16377) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2902325E-02 (-0.1502911E+01) number of electron 559.9999839 magnetization augmentation part 34.8708571 magnetization free energy = -0.668779924826E+03 energy without entropy= -0.668779924826E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3769728E-01 (-0.4556280E-01) number of electron 559.9999839 magnetization augmentation part 34.8893493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9348 0.9348 free energy = -0.668817622102E+03 energy without entropy= -0.668817622102E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2902421E-02 (-0.1438426E-02) number of electron 559.9999839 magnetization augmentation part 34.8789424 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4899 1.0475 1.9323 free energy = -0.668814719681E+03 energy without entropy= -0.668814719681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1322523E-02 (-0.9088519E-03) number of electron 559.9999839 magnetization augmentation part 34.8729032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3913 2.2801 0.9468 0.9468 free energy = -0.668813397158E+03 energy without entropy= -0.668813397158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3051951E-04 (-0.1776883E-03) number of electron 559.9999839 magnetization augmentation part 34.8741949 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3500 2.5559 1.0372 1.0372 0.7698 free energy = -0.668813366639E+03 energy without entropy= -0.668813366639E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 15( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4457979E-04 (-0.5503507E-04) number of electron 559.9999839 magnetization augmentation part 34.8741949 magnetization free energy = -0.668813411218E+03 energy without entropy= -0.668813411218E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1193 2 -39.4718 3 -39.7465 4 -39.7465 5 -39.9116 6 -40.9315 7 -40.8690 8 -40.8690 9 -44.4760 10 -44.4760 11 -42.0515 12 -42.0515 13 -41.9212 14 -42.2369 15 -41.9954 16 -41.9954 17 -99.0489 18 -99.0489 19 -98.6662 20 -98.6662 21 -96.8219 22 -96.8219 23 -96.7237 24 -96.7237 25 -98.4122 26 -97.8915 27 -98.2661 28 -98.2661 29 -98.6987 30 -97.8919 31 -97.9534 32 -97.9534 33 -78.1640 34 -78.1640 35 -78.4980 36 -78.4980 37 -78.4394 38 -78.4394 39 -78.6273 40 -78.6273 41 -78.2527 42 -78.2527 43 -78.2769 44 -78.2769 45 -78.9990 46 -78.9990 47 -78.2818 48 -78.2818 49 -78.7910 50 -80.2204 51 -80.2204 52 -78.5139 53 -78.5139 54 -78.8406 55 -78.8406 56 -80.0775 57 -80.0775 58 -76.4728 59 -76.4728 60 -76.6086 61 -76.6086 62 -76.5555 63 -76.5555 64 -76.7532 65 -76.7532 66 -76.6358 67 -76.6358 68 -76.4807 69 -76.4807 70 -75.8954 71 -75.8954 72 -75.8189 73 -75.8189 74 -78.5935 75 -78.2258 76 -77.8374 77 -80.2474 78 -80.2474 79 -77.9803 80 -77.9803 81 -78.3159 82 -78.3159 83 -80.9790 84 -80.9790 85 -79.5542 86 -77.9665 87 -42.7625 88 -42.5394 89 -43.0750 90 -43.0750 91 -43.4293 92 -43.4293 93 -42.4293 94 -42.4293 95 -42.0611 96 -42.0611 97 -42.7362 98 -42.7362 99 -42.4413 100 -42.4413 101 -43.4609 102 -43.4609 103 -42.7858 104 -42.7858 105 -42.3097 106 -42.5494 107 -41.8863 108 -40.7871 109 -42.1449 110 -42.1501 111 -43.1030 112 -43.1030 113 -43.4080 114 -43.4080 115 -41.9333 116 -41.9333 117 -40.8191 118 -40.8191 119 -42.0625 120 -42.0625 121 -41.2968 122 -41.2968 123 -44.0353 124 -44.0353 125 -44.9485 126 -44.9485 127 -43.1963 128 -41.7824 129 -43.3606 130 -42.0258 E-fermi : -2.2861 XC(G=0): -3.8649 alpha+bet : -3.0568 Fermi energy: -2.2861494969 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8282 2.00000 2 -33.6550 2.00000 3 -33.5884 2.00000 4 -33.5884 2.00000 5 -32.6350 2.00000 6 -32.4891 2.00000 7 -32.4890 2.00000 8 -32.2048 2.00000 9 -27.3922 2.00000 10 -27.3866 2.00000 11 -27.0081 2.00000 12 -27.0044 2.00000 13 -25.6127 2.00000 14 -25.6103 2.00000 15 -25.1315 2.00000 16 -25.1249 2.00000 17 -25.0276 2.00000 18 -25.0205 2.00000 19 -24.7868 2.00000 20 -24.7838 2.00000 21 -24.7194 2.00000 22 -24.7164 2.00000 23 -24.5794 2.00000 24 -24.5758 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-3.1177 2.00000 273 -2.7496 2.00000 274 -2.7170 2.00000 275 -2.7114 2.00000 276 -2.6633 2.00000 277 -2.6628 2.00000 278 -2.5837 2.00000 279 -2.5729 2.00000 280 -2.5521 2.00000 281 -1.0477 0.00000 282 -0.4430 0.00000 283 -0.2767 0.00000 284 0.4293 0.00000 285 0.5704 0.00000 286 0.7784 0.00000 287 0.8984 0.00000 288 1.0382 0.00000 289 1.2740 0.00000 290 1.3266 0.00000 291 1.3848 0.00000 292 1.4182 0.00000 293 1.5883 0.00000 294 1.8029 0.00000 295 1.8272 0.00000 296 1.9274 0.00000 297 2.0261 0.00000 298 2.0679 0.00000 299 2.1540 0.00000 300 2.2317 0.00000 301 2.3024 0.00000 302 2.3347 0.00000 303 2.3483 0.00000 304 2.3708 0.00000 305 2.4761 0.00000 306 2.5033 0.00000 307 2.5599 0.00000 308 2.6834 0.00000 309 2.7070 0.00000 310 2.7260 0.00000 311 2.8153 0.00000 312 2.8670 0.00000 313 2.8674 0.00000 314 2.8744 0.00000 315 2.9484 0.00000 316 2.9841 0.00000 317 3.0706 0.00000 318 3.0807 0.00000 319 3.1337 0.00000 320 3.1731 0.00000 321 3.1784 0.00000 322 3.2686 0.00000 323 3.2841 0.00000 324 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0.031188 -0.127007 -0.090831 2.80728 1.81105 4.10392 0.031188 0.127007 -0.090831 6.85786 0.00000 2.08801 -0.094364 0.000000 -0.120686 0.77823 0.00000 0.91373 0.019154 0.000000 0.165788 5.65933 6.13041 1.55532 0.034771 -0.139684 -0.068885 5.65933 9.92519 1.55532 0.034771 0.139684 -0.068885 4.52815 11.88567 6.50644 0.021057 0.194119 -0.125655 4.52815 4.16993 6.50644 0.021057 -0.194119 -0.125655 9.30079 12.19856 6.44363 -0.138887 0.315748 -0.285036 9.30079 3.85704 6.44363 -0.138887 -0.315748 -0.285036 7.04244 13.11839 6.43792 0.384532 0.148903 0.077601 7.04244 2.93721 6.43792 0.384532 -0.148903 0.077601 9.00714 14.64331 6.52677 -0.136588 -0.181906 0.121765 9.00714 1.41229 6.52677 -0.136588 0.181906 0.121765 4.20792 9.49020 6.50561 -0.058015 -0.292287 -0.116541 4.20792 6.56540 6.50561 -0.058015 0.292287 -0.116541 2.26682 10.99809 6.29597 -0.054983 0.088774 -0.298082 2.26682 5.05751 6.29597 -0.054983 -0.088774 -0.298082 8.46931 13.50190 4.52548 -0.012458 -0.218530 -0.127976 8.46931 2.55370 4.52548 -0.012458 0.218530 -0.127976 3.86794 10.73974 4.45895 0.013080 0.072398 0.229164 3.86794 5.31586 4.45895 0.013080 -0.072398 0.229164 1.74721 8.02780 6.99595 -0.144284 0.000000 -0.027747 7.61370 10.71253 3.58458 -0.059310 0.007328 -0.134025 7.61370 5.34307 3.58458 -0.059310 -0.007328 -0.134025 1.97446 13.86043 7.23936 -0.329734 0.161110 0.064288 1.97446 2.19517 7.23936 -0.329734 -0.161110 0.064288 6.82548 10.23872 7.35466 0.010004 -0.064765 -0.099454 6.82548 5.81688 7.35466 0.010004 0.064765 -0.099454 0.85029 10.99045 3.99048 -0.010013 -0.003506 0.165747 0.85029 5.06515 3.99048 -0.010013 0.003506 0.165747 2.72194 11.93715 9.27518 0.332970 -0.273856 0.015887 2.72194 4.11845 9.27518 0.332970 0.273856 0.015887 7.54016 12.12704 9.29585 0.450795 0.317738 0.054106 7.54016 3.92856 9.29585 0.450795 -0.317738 0.054106 0.14339 13.17620 9.30504 -0.609423 0.001078 -0.045378 0.14339 2.87940 9.30504 -0.609423 -0.001078 -0.045378 7.72885 14.56726 9.25594 -0.018066 -0.355903 -0.125822 7.72885 1.48834 9.25594 -0.018066 0.355903 -0.125822 2.88411 9.50780 9.23712 0.005268 0.199255 -0.132374 2.88411 6.54780 9.23712 0.005268 -0.199255 -0.132374 4.91714 10.89375 9.40022 -0.568193 -0.134281 0.008792 4.91714 5.16185 9.40022 -0.568193 0.134281 0.008792 8.31955 13.36305 11.27577 -0.002813 -0.178464 0.366909 8.31955 2.69255 11.27577 -0.002813 0.178464 0.366909 3.39228 10.71253 11.29376 0.002924 0.077653 0.347564 3.39228 5.34307 11.29376 0.002924 -0.077653 0.347564 5.47001 8.02780 8.82208 0.004428 0.000000 -0.007566 6.52858 0.00000 7.21275 -0.262934 0.000000 0.030561 0.71472 0.00000 8.62367 -0.120071 0.000000 0.142679 0.85098 2.82807 2.21213 0.083373 -0.095513 0.137209 0.85098 13.22753 2.21213 0.083373 0.095513 0.137209 5.24431 13.92610 8.63301 0.316596 -0.051610 -0.033617 5.24431 2.12950 8.63301 0.316596 0.051610 -0.033617 0.34895 10.15232 8.46349 0.256420 0.056762 0.130499 0.34895 5.90328 8.46349 0.256420 -0.056762 0.130499 7.56356 3.00818 1.91503 -0.019807 -0.136956 0.056680 7.56356 13.04742 1.91503 -0.019807 0.136956 0.056680 5.50089 0.00000 4.78481 -0.186216 0.000000 -0.050070 1.69992 0.00000 11.03503 0.006948 0.000000 0.184634 1.63856 8.02780 6.03131 -0.029218 0.000000 -0.066866 0.85334 8.02780 7.38607 0.129040 0.000000 -0.009831 6.81938 10.47482 2.99253 0.190916 0.054716 -0.066672 6.81938 5.58078 2.99253 0.190916 -0.054716 -0.066672 7.69466 9.97357 4.25153 0.056663 -0.054047 -0.105883 7.69466 6.08203 4.25153 0.056663 0.054047 -0.105883 2.48506 13.79972 6.41612 0.188743 -0.125037 -0.196616 2.48506 2.25588 6.41612 0.188743 0.125037 -0.196616 1.12778 14.31925 6.99959 0.188808 -0.088744 0.110838 1.12778 1.73635 6.99959 0.188808 0.088744 0.110838 7.62439 10.21972 6.79939 -0.006207 0.031655 0.083202 7.62439 5.83588 6.79939 -0.006207 -0.031655 0.083202 6.11640 9.72394 6.91244 -0.027026 -0.008112 -0.038583 6.11640 6.33166 6.91244 -0.027026 0.008112 -0.038583 0.91054 9.99712 3.97023 -0.076222 0.037898 -0.050363 0.91054 6.05848 3.97023 -0.076222 -0.037898 -0.050363 1.24700 11.21326 4.89585 0.106849 -0.107161 -0.043354 1.24700 4.84234 4.89585 0.106849 0.107161 -0.043354 5.50998 8.02780 9.79538 -0.043480 0.000000 -0.069674 6.38649 8.02780 8.49766 -0.142602 0.000000 0.082136 6.22465 0.00000 6.27782 0.058301 0.000000 -0.031646 0.97292 0.00000 9.59252 0.029321 0.000000 0.045016 5.70902 0.00000 7.74376 0.208954 0.000000 -0.013030 1.55822 0.00000 8.15300 0.111003 0.000000 -0.048492 1.50724 2.49322 2.92989 -0.067880 0.253127 -0.187903 1.50724 13.56238 2.92989 -0.067880 -0.253127 -0.187903 0.70743 1.97837 1.69737 -0.165151 0.169840 -0.120836 0.70743 14.07723 1.69737 -0.165151 -0.169840 -0.120836 4.69511 13.77178 9.41842 -0.270068 -0.042313 0.168843 4.69511 2.28382 9.41842 -0.270068 0.042313 0.168843 6.13588 14.29969 8.95737 -0.082212 -0.133229 0.046635 6.13588 1.75591 8.95737 -0.082212 0.133229 0.046635 9.22699 10.30647 9.09885 -0.134286 0.101160 0.129898 9.22699 5.74913 9.09885 -0.134286 -0.101160 0.129898 1.13245 9.76643 8.96543 0.021879 0.090777 -0.109168 1.13245 6.28917 8.96543 0.021879 -0.090777 -0.109168 7.50082 2.01342 1.96109 0.036032 -0.070658 0.071264 7.50082 14.04218 1.96109 0.036032 0.070658 0.071264 7.21470 3.22876 1.03884 -0.013439 0.322103 -0.123212 7.21470 12.82684 1.03884 -0.013439 -0.322103 -0.123212 5.88659 0.00000 3.87526 0.025716 0.000000 -0.067493 1.27120 0.00000 11.91166 0.135774 0.000000 -0.249027 4.52258 0.00000 4.72337 0.124586 0.000000 -0.005947 2.66404 0.00000 11.15769 -0.200758 0.000000 0.165982 ----------------------------------------------------------------------------------- total drift: 0.052164 0.000000 0.099565 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.5641176187 eV energy without entropy= -678.5641176187 energy(sigma->0) = -678.56411762 d Force = 0.3488589E-01[ 0.208E-02, 0.677E-01] d Energy = 0.3449953E-01 0.386E-03 d Force = 0.7585131E+00[ 0.843E+00, 0.674E+00] d Ewald = 0.7590192E+00-0.506E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7539328E-01 (-0.1874548E+01) number of electron 559.9999842 magnetization augmentation part 34.8771718 magnetization free energy = -0.668888759915E+03 energy without entropy= -0.668888759915E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4572134E-01 (-0.5272808E-01) number of electron 559.9999842 magnetization augmentation part 34.8838259 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9005 0.9005 free energy = -0.668934481254E+03 energy without entropy= -0.668934481254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2151348E-02 (-0.1607128E-02) number of electron 559.9999842 magnetization augmentation part 34.8792001 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 1.0843 1.4740 free energy = -0.668932329906E+03 energy without entropy= -0.668932329906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1114883E-02 (-0.8293409E-03) number of electron 559.9999842 magnetization augmentation part 34.8775538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2603 2.0067 0.9691 0.8052 free energy = -0.668931215024E+03 energy without entropy= -0.668931215024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2604242E-04 (-0.1416017E-03) number of electron 559.9999842 magnetization augmentation part 34.8788166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2659 2.2174 0.9867 0.9867 0.8729 free energy = -0.668931241066E+03 energy without entropy= -0.668931241066E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 16( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4812155E-04 (-0.6154034E-04) number of electron 559.9999842 magnetization augmentation part 34.8788166 magnetization free energy = -0.668931289188E+03 energy without entropy= -0.668931289188E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0802 2 -39.4892 3 -39.7466 4 -39.7466 5 -39.9301 6 -40.9074 7 -40.8265 8 -40.8265 9 -44.4854 10 -44.4854 11 -42.0937 12 -42.0937 13 -41.9324 14 -42.2710 15 -42.0365 16 -42.0365 17 -99.0731 18 -99.0731 19 -98.7036 20 -98.7036 21 -96.8307 22 -96.8307 23 -96.7396 24 -96.7396 25 -98.4112 26 -97.9035 27 -98.2709 28 -98.2709 29 -98.6869 30 -97.8854 31 -97.9379 32 -97.9379 33 -78.2130 34 -78.2130 35 -78.5109 36 -78.5109 37 -78.4779 38 -78.4779 39 -78.6442 40 -78.6442 41 -78.3110 42 -78.3110 43 -78.3262 44 -78.3262 45 -79.0327 46 -79.0327 47 -78.2672 48 -78.2672 49 -78.8297 50 -80.2423 51 -80.2423 52 -78.5395 53 -78.5395 54 -78.8703 55 -78.8703 56 -80.0794 57 -80.0794 58 -76.4927 59 -76.4927 60 -76.6034 61 -76.6034 62 -76.5859 63 -76.5859 64 -76.7760 65 -76.7760 66 -76.6676 67 -76.6676 68 -76.5083 69 -76.5083 70 -75.8840 71 -75.8840 72 -75.8164 73 -75.8164 74 -78.6119 75 -78.2372 76 -77.8529 77 -80.2567 78 -80.2567 79 -77.9891 80 -77.9891 81 -78.3327 82 -78.3327 83 -80.9737 84 -80.9737 85 -79.5585 86 -77.9772 87 -42.8024 88 -42.5844 89 -43.1270 90 -43.1270 91 -43.4803 92 -43.4803 93 -42.4088 94 -42.4088 95 -42.0874 96 -42.0874 97 -42.7575 98 -42.7575 99 -42.4665 100 -42.4665 101 -43.4810 102 -43.4810 103 -42.8388 104 -42.8388 105 -42.3281 106 -42.5810 107 -41.8989 108 -40.8197 109 -42.1783 110 -42.1495 111 -43.1337 112 -43.1337 113 -43.4155 114 -43.4155 115 -41.9204 116 -41.9204 117 -40.8225 118 -40.8225 119 -42.0612 120 -42.0612 121 -41.3324 122 -41.3324 123 -44.0521 124 -44.0521 125 -44.9227 126 -44.9227 127 -43.1584 128 -41.8291 129 -43.3658 130 -42.0544 E-fermi : -2.2889 XC(G=0): -3.8801 alpha+bet : -3.0568 Fermi energy: -2.2888971511 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7904 2.00000 2 -33.6318 2.00000 3 -33.5477 2.00000 4 -33.5476 2.00000 5 -32.6533 2.00000 6 -32.4901 2.00000 7 -32.4900 2.00000 8 -32.2222 2.00000 9 -27.4204 2.00000 10 -27.4148 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0.237E+03 -.367E+02 0.260E+02 -.245E+03 0.306E+01 -.214E+01 0.764E+01 0.106E-02 -.215E-02 0.395E-02 0.336E+02 0.235E+02 0.237E+03 -.367E+02 -.260E+02 -.245E+03 0.306E+01 0.214E+01 0.764E+01 0.106E-02 0.215E-02 0.395E-02 -.173E+02 0.743E-13 0.150E+03 0.205E+02 -.223E-12 -.157E+03 -.319E+01 0.000E+00 0.684E+01 0.517E-03 0.454E-13 0.381E-02 0.264E+02 0.345E-13 -.233E+03 -.304E+02 -.895E-14 0.240E+03 0.399E+01 0.000E+00 -.743E+01 0.291E-03 -.712E-14 -.175E-02 0.823E+02 -.110E-12 0.519E+02 -.903E+02 -.223E-12 -.521E+02 0.814E+01 0.000E+00 0.250E+00 0.616E-04 0.184E-13 0.291E-02 -.974E+02 0.389E-13 -.161E+03 0.106E+03 -.737E-14 0.162E+03 -.839E+01 0.000E+00 -.867E+00 -.494E-04 -.887E-14 -.187E-02 ----------------------------------------------------------------------------------------------- 0.263E+02 0.722E-10 0.199E+03 -.540E-12 -.534E-12 0.691E-11 -.263E+02 0.000E+00 -.200E+03 0.512E-01 -.766E-13 0.838E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.20319 8.02780 2.01112 -0.236921 0.000000 -0.012022 4.65538 8.02780 4.19201 -0.028892 0.000000 -0.101866 5.62046 12.93009 4.29306 0.037929 0.084193 0.044556 5.62046 3.12551 4.29306 0.037929 -0.084193 0.044556 0.01108 0.00000 4.19491 0.035480 0.000000 0.032525 3.64591 0.00000 1.83854 0.067195 0.000000 -0.167925 2.88083 4.99628 2.12558 0.043791 0.030135 0.142866 2.88083 11.05932 2.12558 0.043791 -0.030135 0.142866 8.98211 12.16136 3.24001 -0.090270 0.082746 0.072045 8.98211 3.89424 3.24001 -0.090270 -0.082746 0.072045 1.18586 12.07826 8.05300 0.216853 -0.090947 0.012162 1.18586 3.97734 8.05300 0.216853 0.090947 0.012162 8.37155 0.00000 8.09409 0.064994 0.000000 0.162685 3.54472 8.02780 8.04478 -0.022568 0.000000 0.152082 5.93125 11.98924 8.12895 0.127890 0.059664 0.055314 5.93125 4.06636 8.12895 0.127890 -0.059664 0.055314 8.44283 13.34900 6.05169 0.029548 0.036045 0.469592 8.44283 2.70660 6.05169 0.029548 -0.036045 0.469592 3.70251 10.78628 5.95592 0.050198 -0.114010 0.101410 3.70251 5.26932 5.95592 0.050198 0.114010 0.101410 8.34981 13.28352 9.84529 0.006435 0.125422 0.120294 8.34981 2.77208 9.84529 0.006435 -0.125422 0.120294 3.48790 10.77765 9.86558 -0.036300 -0.094805 -0.132874 3.48790 5.27795 9.86558 -0.036300 0.094805 -0.132874 1.45643 8.02780 3.49546 0.041562 0.000000 -0.426902 7.70299 8.02780 5.00065 -0.043375 0.000000 0.124743 2.81055 14.24033 4.09384 0.028285 -0.125092 -0.069113 2.81055 1.81527 4.09384 0.028285 0.125092 -0.069113 6.85271 0.00000 2.08207 -0.090564 0.000000 -0.107202 0.78134 0.00000 0.92067 0.003523 0.000000 0.158726 5.66100 6.12229 1.54880 0.028194 -0.132978 -0.066481 5.66100 9.93331 1.54880 0.028194 0.132978 -0.066481 4.52798 11.88794 6.50446 0.008586 0.123310 -0.046429 4.52798 4.16766 6.50446 0.008586 -0.123310 -0.046429 9.29940 12.20422 6.43821 -0.062868 0.242710 -0.277695 9.29940 3.85138 6.43821 -0.062868 -0.242710 -0.277695 7.04541 13.11926 6.44639 0.270327 0.152908 0.037147 7.04541 2.93634 6.44639 0.270327 -0.152908 0.037147 9.00614 14.64474 6.53866 -0.177026 -0.230284 0.004800 9.00614 1.41086 6.53866 -0.177026 0.230284 0.004800 4.20470 9.48504 6.50201 -0.082605 -0.177600 -0.037373 4.20470 6.57056 6.50201 -0.082605 0.177600 -0.037373 2.26527 11.00183 6.28791 -0.050160 0.072651 -0.173709 2.26527 5.05377 6.28791 -0.050160 -0.072651 -0.173709 8.46595 13.50675 4.52417 -0.060525 -0.137997 0.004531 8.46595 2.54885 4.52417 -0.060525 0.137997 0.004531 3.87016 10.74178 4.46070 0.024679 0.043176 0.291265 3.87016 5.31382 4.46070 0.024679 -0.043176 0.291265 1.74646 8.02780 6.99445 -0.079347 0.000000 -0.055652 7.61631 10.70747 3.57858 0.055742 0.148672 -0.116629 7.61631 5.34813 3.57858 0.055742 -0.148672 -0.116629 1.97374 13.86023 7.24137 -0.202657 0.135697 -0.085239 1.97374 2.19537 7.24137 -0.202657 -0.135697 -0.085239 6.82433 10.23829 7.35493 -0.014850 -0.077558 -0.124387 6.82433 5.81731 7.35493 -0.014850 0.077558 -0.124387 0.85223 10.98864 3.99523 -0.125692 0.027111 -0.023721 0.85223 5.06696 3.99523 -0.125692 -0.027111 -0.023721 2.72877 11.93988 9.27483 0.245585 -0.248916 -0.027441 2.72877 4.11572 9.27483 0.245585 0.248916 -0.027441 7.54860 12.12254 9.29616 0.336585 0.273960 0.014956 7.54860 3.93306 9.29616 0.336585 -0.273960 0.014956 0.13828 13.17994 9.30054 -0.408823 0.015203 -0.088711 0.13828 2.87566 9.30054 -0.408823 -0.015203 -0.088711 7.72316 14.56350 9.25199 0.000496 -0.330787 -0.055574 7.72316 1.49210 9.25199 0.000496 0.330787 -0.055574 2.87766 9.50995 9.23332 0.020215 0.164512 -0.096775 2.87766 6.54565 9.23332 0.020215 -0.164512 -0.096775 4.91177 10.88454 9.39864 -0.344113 -0.088467 -0.088357 4.91177 5.17106 9.39864 -0.344113 0.088467 -0.088357 8.32134 13.35988 11.28156 0.006381 -0.148428 -0.006033 8.32134 2.69572 11.28156 0.006381 0.148428 -0.006033 3.39489 10.71318 11.29754 -0.016999 0.059478 0.091134 3.39489 5.34242 11.29754 -0.016999 -0.059478 0.091134 5.46877 8.02780 8.82212 -0.050739 0.000000 0.007489 6.52852 0.00000 7.21346 -0.168065 0.000000 -0.030057 0.71545 0.00000 8.62680 -0.073498 0.000000 0.043666 0.84648 2.83258 2.21226 0.052562 -0.083610 0.079301 0.84648 13.22302 2.21226 0.052562 0.083610 0.079301 5.24808 13.92297 8.63523 0.202649 -0.087009 0.042687 5.24808 2.13263 8.63523 0.202649 0.087009 0.042687 0.35193 10.15396 8.46659 0.126560 0.121634 0.090104 0.35193 5.90164 8.46659 0.126560 -0.121634 0.090104 7.56320 3.00698 1.91605 -0.032696 -0.041518 0.008185 7.56320 13.04862 1.91605 -0.032696 0.041518 0.008185 5.50014 0.00000 4.78471 -0.141465 0.000000 -0.183115 1.70056 0.00000 11.03714 0.009970 0.000000 0.046643 1.63777 8.02780 6.02974 -0.040352 0.000000 -0.052706 0.85501 8.02780 7.38729 0.074086 0.000000 -0.001509 6.82301 10.47613 2.98957 0.092129 0.017890 -0.133291 6.82301 5.57947 2.98957 0.092129 -0.017890 -0.133291 7.69639 9.97365 4.24719 0.054648 -0.129603 -0.046777 7.69639 6.08195 4.24719 0.054648 0.129603 -0.046777 2.48684 13.79512 6.41562 0.089477 -0.104704 -0.049608 2.48684 2.26048 6.41562 0.089477 0.104704 -0.049608 1.12841 14.31972 7.00019 0.165913 -0.080230 0.103621 1.12841 1.73588 7.00019 0.165913 0.080230 0.103621 7.62489 10.22032 6.80139 -0.019407 0.028814 0.088666 7.62489 5.83528 6.80139 -0.019407 -0.028814 0.088666 6.11569 9.72411 6.90987 0.006447 0.001095 -0.023173 6.11569 6.33149 6.90987 0.006447 -0.001095 -0.023173 0.90804 9.99643 3.96931 -0.068232 0.008158 -0.043227 0.90804 6.05917 3.96931 -0.068232 -0.008158 -0.043227 1.25284 11.20993 4.89344 0.160524 -0.078128 0.104818 1.25284 4.84567 4.89344 0.160524 0.078128 0.104818 5.50866 8.02780 9.79515 -0.051835 0.000000 -0.052795 6.38482 8.02780 8.50036 -0.084789 0.000000 0.047454 6.22657 0.00000 6.27762 0.039474 0.000000 -0.004995 0.97464 0.00000 9.59341 0.044778 0.000000 0.111197 5.71220 0.00000 7.74585 0.126375 0.000000 0.016802 1.55971 0.00000 8.15474 0.049408 0.000000 -0.017099 1.50605 2.49943 2.92454 -0.035222 0.225599 -0.152716 1.50605 13.55617 2.92454 -0.035222 -0.225599 -0.152716 0.70383 1.98448 1.69456 -0.160645 0.168108 -0.107835 0.70383 14.07112 1.69456 -0.160645 -0.168108 -0.107835 4.69097 13.77043 9.41745 -0.223588 -0.031410 0.098291 4.69097 2.28517 9.41745 -0.223588 0.031410 0.098291 6.13677 14.29745 8.96501 -0.048737 -0.127644 0.042224 6.13677 1.75815 8.96501 -0.048737 0.127644 0.042224 9.22936 10.31101 9.10219 -0.098993 0.091616 0.098731 9.22936 5.74459 9.10219 -0.098993 -0.091616 0.098731 1.13409 9.76917 8.96631 0.099616 0.046623 -0.052521 1.13409 6.28643 8.96631 0.099616 -0.046623 -0.052521 7.50095 2.01405 1.95746 0.021462 -0.141684 0.064397 7.50095 14.04155 1.95746 0.021462 0.141684 0.064397 7.21659 3.23514 1.03949 0.003100 0.296481 -0.061461 7.21659 12.82046 1.03949 0.003100 -0.296481 -0.061461 5.88531 0.00000 3.87130 -0.010440 0.000000 0.046023 1.26926 0.00000 11.90893 0.068810 0.000000 -0.107272 4.52189 0.00000 4.72075 0.124960 0.000000 0.005874 2.66282 0.00000 11.16283 -0.132558 0.000000 0.173318 ----------------------------------------------------------------------------------- total drift: 0.024129 0.000000 0.156690 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.6825896710 eV energy without entropy= -678.6825896710 energy(sigma->0) = -678.68258967 d Force = 0.1182504E+00[ 0.965E-01, 0.140E+00] d Energy = 0.1184721E+00-0.222E-03 d Force =-0.2485878E+02[-0.246E+02,-0.251E+02] d Ewald =-0.2485910E+02 0.315E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.118472 1 .order -0.118250 -0.139984 -0.096517 (g-gl).g = 0.482E+00 g.g = 0.484E+00 gl.gl = 0.723E+00 g(Force) = 0.484E+00 g(Stress)= 0.000E+00 ortho = 0.102E-01 gamma = 0.66578 trial = 0.28513 opt step = 0.91826 (harmonic = 0.91826) maximal distance =0.04989448 next E = -678.789526 (d E = -0.22541) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1096534E+00 (-0.9241471E+01) number of electron 559.9999918 magnetization augmentation part 34.8857932 magnetization free energy = -0.668821587680E+03 energy without entropy= -0.668821587680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2272505E+00 (-0.2622820E+00) number of electron 559.9999917 magnetization augmentation part 34.9049790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8954 0.8954 free energy = -0.669048838161E+03 energy without entropy= -0.669048838161E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1160878E-01 (-0.7992250E-02) number of electron 559.9999917 magnetization augmentation part 34.8871846 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 1.0993 1.4349 free energy = -0.669037229380E+03 energy without entropy= -0.669037229380E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.6581279E-02 (-0.4050418E-02) number of electron 559.9999917 magnetization augmentation part 34.8807131 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2633 1.9868 0.9709 0.8321 free energy = -0.669030648101E+03 energy without entropy= -0.669030648101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3397235E-03 (-0.6861677E-03) number of electron 559.9999917 magnetization augmentation part 34.8831835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 2.2248 1.0108 1.0108 0.8660 free energy = -0.669030308377E+03 energy without entropy= -0.669030308377E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6834518E-05 (-0.2884989E-03) number of electron 559.9999917 magnetization augmentation part 34.8836769 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2927 2.5080 1.0891 1.0891 0.8887 0.8887 free energy = -0.669030315212E+03 energy without entropy= -0.669030315212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1276100E-03 (-0.2460460E-04) number of electron 559.9999917 magnetization augmentation part 34.8846431 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3696 2.7835 1.3510 1.3510 0.8495 0.9413 0.9413 free energy = -0.669030442822E+03 energy without entropy= -0.669030442822E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.2264920E-03 (-0.1081373E-04) number of electron 559.9999917 magnetization augmentation part 34.8849016 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3954 2.8275 1.7552 1.3556 0.9882 0.9882 0.9264 0.9264 free energy = -0.669030669314E+03 energy without entropy= -0.669030669314E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) :-0.2221783E-03 (-0.8293362E-05) number of electron 559.9999917 magnetization augmentation part 34.8851455 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3329 2.7886 1.9359 1.2875 0.9839 0.9839 1.0579 0.9059 0.7200 free energy = -0.669030891492E+03 energy without entropy= -0.669030891492E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1423391E-03 (-0.1752443E-05) number of electron 559.9999917 magnetization augmentation part 34.8852520 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4149 2.6255 2.6255 1.3217 1.3217 0.9769 0.9769 0.8759 1.0051 1.0051 free energy = -0.669031033831E+03 energy without entropy= -0.669031033831E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) :-0.1925710E-03 (-0.2516163E-05) number of electron 559.9999917 magnetization augmentation part 34.8853226 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4852 3.4148 2.8658 1.4991 1.4991 0.9840 0.9840 0.9955 0.9955 0.8070 0.8070 free energy = -0.669031226402E+03 energy without entropy= -0.669031226402E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1209870E-03 (-0.1787335E-05) number of electron 559.9999917 magnetization augmentation part 34.8853592 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4782 3.7172 2.9562 1.7186 1.2414 1.1401 1.1401 0.9356 0.9356 0.8717 0.8717 0.7317 free energy = -0.669031347389E+03 energy without entropy= -0.669031347389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 17( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6012510E-04 (-0.9085666E-06) number of electron 559.9999917 magnetization augmentation part 34.8853592 magnetization free energy = -0.669031407514E+03 energy without entropy= -0.669031407514E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9934 2 -39.5468 3 -39.7608 4 -39.7608 5 -39.9806 6 -40.8501 7 -40.7312 8 -40.7312 9 -44.5143 10 -44.5143 11 -42.2177 12 -42.2177 13 -41.9808 14 -42.3792 15 -42.1586 16 -42.1586 17 -99.1529 18 -99.1529 19 -98.8114 20 -98.8114 21 -96.8741 22 -96.8741 23 -96.8027 24 -96.8027 25 -98.4145 26 -97.9474 27 -98.2901 28 -98.2901 29 -98.6598 30 -97.8710 31 -97.9031 32 -97.9031 33 -78.3463 34 -78.3463 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0.106E+03 -.119E-13 0.163E+03 -.848E+01 0.000E+00 -.941E+00 -.116E-03 0.162E-13 -.296E-03 ----------------------------------------------------------------------------------------------- 0.326E+02 0.356E-10 0.185E+03 0.313E-12 -.119E-12 0.711E-11 -.326E+02 0.000E+00 -.185E+03 -.337E-02 0.141E-11 0.317E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.17222 8.02780 2.02736 -0.200376 0.000000 -0.091340 4.64881 8.02780 4.19204 -0.031995 0.000000 -0.158829 5.62565 12.93127 4.31952 0.011405 0.099349 -0.048913 5.62565 3.12433 4.31952 0.011405 -0.099349 -0.048913 0.00967 0.00000 4.20778 0.055643 0.000000 0.007144 3.64408 0.00000 1.83254 0.089051 0.000000 -0.196936 2.89046 5.00331 2.15998 0.025498 0.022183 0.041965 2.89046 11.05229 2.15998 0.025498 -0.022183 0.041965 8.97836 12.17221 3.24639 -0.047020 -0.071779 0.032303 8.97836 3.88339 3.24639 -0.047020 0.071779 0.032303 1.18814 12.07702 8.04775 0.203085 -0.045818 0.099013 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1.04093 0.040396 0.235808 0.082328 7.22081 12.80630 1.04093 0.040396 -0.235808 0.082328 5.88247 0.00000 3.86251 -0.083597 0.000000 0.284849 1.26496 0.00000 11.90287 -0.088661 0.000000 0.213817 4.52036 0.00000 4.71493 0.128218 0.000000 0.032821 2.66011 0.00000 11.17424 0.018705 0.000000 0.197417 ----------------------------------------------------------------------------------- total drift: 0.032839 0.000000 -0.088374 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.7840143543 eV energy without entropy= -678.7840143543 energy(sigma->0) = -678.78401435 d Force = 0.1016469E+00[-0.110E-01, 0.214E+00] d Energy = 0.1014247E+00 0.222E-03 d Force =-0.5341376E+02[-0.522E+02,-0.546E+02] d Ewald =-0.5341697E+02 0.320E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5548451E-01 (-0.1482019E+01) number of electron 559.9999943 magnetization augmentation part 34.9043912 magnetization free energy = -0.669086831898E+03 energy without entropy= -0.669086831898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3635871E-01 (-0.4254437E-01) number of electron 559.9999943 magnetization augmentation part 34.8976216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9806 0.9806 free energy = -0.669123190608E+03 energy without entropy= -0.669123190608E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.2143016E-02 (-0.1287390E-02) number of electron 559.9999943 magnetization augmentation part 34.8988482 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3139 1.1493 1.4784 free energy = -0.669121047592E+03 energy without entropy= -0.669121047592E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1000530E-02 (-0.4980350E-03) number of electron 559.9999943 magnetization augmentation part 34.9003338 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2858 1.9483 1.0286 0.8804 free energy = -0.669120047063E+03 energy without entropy= -0.669120047063E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 18( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9820302E-04 (-0.8821489E-04) number of electron 559.9999943 magnetization augmentation part 34.9003338 magnetization free energy = -0.669119948860E+03 energy without entropy= -0.669119948860E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9581 2 -39.5627 3 -39.7390 4 -39.7390 5 -39.9738 6 -40.8171 7 -40.6948 8 -40.6948 9 -44.4763 10 -44.4763 11 -42.2254 12 -42.2254 13 -42.0031 14 -42.3941 15 -42.1627 16 -42.1627 17 -99.1342 18 -99.1342 19 -98.8247 20 -98.8247 21 -96.8829 22 -96.8829 23 -96.8186 24 -96.8186 25 -98.4013 26 -97.9571 27 -98.2721 28 -98.2721 29 -98.6340 30 -97.8450 31 -97.8965 32 -97.8965 33 -78.3456 34 -78.3456 35 -78.5511 36 -78.5511 37 -78.5697 38 -78.5697 39 -78.7356 40 -78.7356 41 -78.4732 42 -78.4732 43 -78.4670 44 -78.4670 45 -79.0772 46 -79.0772 47 -78.3033 48 -78.3033 49 -78.9620 50 -80.2778 51 -80.2778 52 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0.179E+03 -.227E-12 0.312E-12 -.531E-11 -.343E+02 0.000E+00 -.182E+03 -.124E-01 0.101E-11 0.239E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.15866 8.02780 2.03284 -0.170732 0.000000 -0.126201 4.64603 8.02780 4.19073 -0.025162 0.000000 -0.166083 5.62774 12.93255 4.32927 0.020413 0.114332 -0.070955 5.62774 3.12305 4.32927 0.020413 -0.114332 -0.070955 0.00959 0.00000 4.21278 0.060242 0.000000 -0.011024 3.64411 0.00000 1.82860 0.097464 0.000000 -0.191364 2.89437 5.00619 2.17354 0.006606 0.019809 0.004823 2.89437 11.04941 2.17354 0.006606 -0.019809 0.004823 8.97653 12.17579 3.24910 -0.037121 -0.083308 0.036216 8.97653 3.87981 3.24910 -0.037121 0.083308 0.036216 1.19071 12.07617 8.04655 0.174959 -0.022937 0.126675 1.19071 3.97943 8.04655 0.174959 0.022937 0.126675 8.37156 0.00000 8.09918 0.017439 0.000000 0.234293 3.53807 8.02780 8.04259 -0.005157 0.000000 0.203808 5.92842 11.98793 8.12321 0.208048 0.010307 0.278363 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0.00000 8.16053 -0.068780 0.000000 0.038697 1.50273 2.51991 2.90749 0.074765 0.125096 -0.039690 1.50273 13.53569 2.90749 0.074765 -0.125096 -0.039690 0.69152 2.00464 1.68528 -0.145139 0.127447 -0.078567 0.69152 14.05096 1.68528 -0.145139 -0.127447 -0.078567 4.67728 13.76619 9.41404 -0.098066 -0.008214 -0.071963 4.67728 2.28941 9.41404 -0.098066 0.008214 -0.071963 6.13975 14.28963 8.98877 0.038251 -0.114587 0.031543 6.13975 1.76597 8.98877 0.038251 0.114587 0.031543 9.23645 10.32559 9.11275 -0.026083 0.076532 0.041153 9.23645 5.73001 9.11275 -0.026083 -0.076532 0.041153 1.14142 9.77716 8.96967 0.225277 -0.029580 0.048924 1.14142 6.27844 8.96967 0.225277 0.029580 0.048924 7.50125 2.01348 1.94668 -0.020293 -0.198544 0.025020 7.50125 14.04212 1.94668 -0.020293 0.198544 0.025020 7.22276 3.25670 1.04217 0.028396 0.216800 0.069517 7.22276 12.79890 1.04217 0.028396 -0.216800 0.069517 5.88068 0.00000 3.86151 -0.048253 0.000000 0.178206 1.26257 0.00000 11.90233 -0.067342 0.000000 0.144035 4.52084 0.00000 4.71296 0.063008 0.000000 0.018003 2.65923 0.00000 11.18027 0.068850 0.000000 0.183957 ----------------------------------------------------------------------------------- total drift: -0.001186 0.000000 0.099545 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.8710812480 eV energy without entropy= -678.8710812480 energy(sigma->0) = -678.87108125 d Force = 0.8754959E-01[ 0.654E-01, 0.110E+00] d Energy = 0.8706689E-01 0.483E-03 d Force =-0.3521867E+02[-0.350E+02,-0.355E+02] d Ewald =-0.3521878E+02 0.113E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.087067 1 .order -0.087550 -0.109661 -0.065438 (g-gl).g = 0.683E+00 g.g = 0.660E+00 gl.gl = 0.484E+00 g(Force) = 0.660E+00 g(Stress)= 0.000E+00 ortho =-0.174E-01 gamma = 1.40995 trial = 0.17245 opt step = 0.48527 (harmonic = 0.42762) maximal distance =0.03815975 next E = -678.927554 (d E = -0.14354) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6467953E-01 (-0.4878935E+01) number of electron 559.9999982 magnetization augmentation part 34.9360079 magnetization free energy = -0.669055367533E+03 energy without entropy= -0.669055367533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1207610E+00 (-0.1414525E+00) number of electron 559.9999982 magnetization augmentation part 34.9248195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9851 0.9851 free energy = -0.669176128551E+03 energy without entropy= -0.669176128551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7533950E-02 (-0.4236319E-02) number of electron 559.9999982 magnetization augmentation part 34.9237316 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3352 1.1202 1.5503 free energy = -0.669168594601E+03 energy without entropy= -0.669168594601E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3641659E-02 (-0.1691066E-02) number of electron 559.9999982 magnetization augmentation part 34.9263158 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3018 1.9883 1.0104 0.9065 free energy = -0.669164952942E+03 energy without entropy= -0.669164952942E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3718085E-03 (-0.3157583E-03) number of electron 559.9999982 magnetization augmentation part 34.9255948 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3066 2.2349 1.0874 1.0874 0.8168 free energy = -0.669164581133E+03 energy without entropy= -0.669164581133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6413684E-04 (-0.1124857E-03) number of electron 559.9999982 magnetization augmentation part 34.9249043 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3072 2.5038 1.1348 1.1348 0.8812 0.8812 free energy = -0.669164516996E+03 energy without entropy= -0.669164516996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 19( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.4701826E-05 (-0.1493027E-04) number of electron 559.9999982 magnetization augmentation part 34.9249043 magnetization free energy = -0.669164512295E+03 energy without entropy= -0.669164512295E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.8759 2 -39.5940 3 -39.6860 4 -39.6860 5 -39.9466 6 -40.7303 7 -40.6112 8 -40.6112 9 -44.3847 10 -44.3847 11 -42.2434 12 -42.2434 13 -42.0519 14 -42.4303 15 -42.1735 16 -42.1735 17 -99.0972 18 -99.0972 19 -98.8471 20 -98.8471 21 -96.9180 22 -96.9180 23 -96.8622 24 -96.8622 25 -98.3635 26 -97.9630 27 -98.2232 28 -98.2232 29 -98.5632 30 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-0.012636 7.50128 14.04573 1.94180 -0.037520 0.015049 -0.012636 7.22631 3.27012 1.04442 0.009490 0.182496 0.056550 7.22631 12.78548 1.04442 0.009490 -0.182496 0.056550 5.87744 0.00000 3.85968 0.019490 0.000000 -0.022257 1.25823 0.00000 11.90133 -0.027245 0.000000 0.021318 4.52171 0.00000 4.70941 -0.060094 0.000000 -0.005800 2.65762 0.00000 11.19120 0.153489 0.000000 0.164580 ----------------------------------------------------------------------------------- total drift: 0.033075 0.000000 -0.061667 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9129664017 eV energy without entropy= -678.9129664017 energy(sigma->0) = -678.91296640 d Force = 0.4407599E-01[-0.306E-01, 0.119E+00] d Energy = 0.4188515E-01 0.219E-02 d Force =-0.6270416E+02[-0.619E+02,-0.635E+02] d Ewald =-0.6270475E+02 0.586E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.1668417E-02 (-0.2039617E+00) number of electron 559.9999973 magnetization augmentation part 34.9199859 magnetization free energy = -0.669162848579E+03 energy without entropy= -0.669162848579E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5135938E-02 (-0.5869763E-02) number of electron 559.9999973 magnetization augmentation part 34.9224831 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9424 0.9424 free energy = -0.669167984517E+03 energy without entropy= -0.669167984517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2115200E-03 (-0.1563666E-03) number of electron 559.9999973 magnetization augmentation part 34.9212341 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3725 1.1148 1.6301 free energy = -0.669167772997E+03 energy without entropy= -0.669167772997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 20( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8664909E-05 (-0.7689014E-04) number of electron 559.9999973 magnetization augmentation part 34.9212341 magnetization free energy = -0.669167764333E+03 energy without entropy= -0.669167764333E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.8780 2 -39.5875 3 -39.6871 4 -39.6871 5 -39.9406 6 -40.7284 7 -40.6147 8 -40.6147 9 -44.3877 10 -44.3877 11 -42.2441 12 -42.2441 13 -42.0484 14 -42.4301 15 -42.1754 16 -42.1754 17 -99.1016 18 -99.1016 19 -98.8407 20 -98.8407 21 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0.005251 0.007321 1.14675 6.27571 8.97171 0.150170 -0.005251 0.007321 7.50127 2.01061 1.94280 -0.034497 -0.053280 -0.005036 7.50127 14.04499 1.94280 -0.034497 0.053280 -0.005036 7.22558 3.26737 1.04396 0.013197 0.190316 0.058957 7.22558 12.78823 1.04396 0.013197 -0.190316 0.058957 5.87810 0.00000 3.86005 0.006483 0.000000 0.016720 1.25912 0.00000 11.90154 -0.035463 0.000000 0.046619 4.52153 0.00000 4.71013 -0.035645 0.000000 -0.002269 2.65795 0.00000 11.18896 0.136190 0.000000 0.168459 ----------------------------------------------------------------------------------- total drift: 0.042832 0.000000 -0.058721 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9167676180 eV energy without entropy= -678.9167676180 energy(sigma->0) = -678.91676762 d Force = 0.2918973E-02[-0.418E-03, 0.626E-02] d Energy = 0.3801216E-02-0.882E-03 d Force = 0.1271216E+02[ 0.127E+02, 0.127E+02] d Ewald = 0.1271217E+02-0.503E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4254149E-01 (-0.7710912E+00) number of electron 559.9999975 magnetization augmentation part 34.9217889 magnetization free energy = -0.669210314490E+03 energy without entropy= -0.669210314490E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2011100E-01 (-0.2276635E-01) number of electron 559.9999975 magnetization augmentation part 34.9198537 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9925 0.9925 free energy = -0.669230425489E+03 energy without entropy= -0.669230425489E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1259531E-02 (-0.5919411E-03) number of electron 559.9999975 magnetization augmentation part 34.9206246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4577 1.0321 1.8833 free energy = -0.669229165958E+03 energy without entropy= -0.669229165958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4897684E-03 (-0.3135230E-03) number of electron 559.9999975 magnetization augmentation part 34.9207512 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3887 2.2509 0.9575 0.9575 free energy = -0.669228676190E+03 energy without entropy= -0.669228676190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 21( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.9357907E-05 (-0.5908673E-04) number of electron 559.9999975 magnetization augmentation part 34.9207512 magnetization free energy = -0.669228685548E+03 energy without entropy= -0.669228685548E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.8726 2 -39.6075 3 -39.6900 4 -39.6900 5 -39.9422 6 -40.7224 7 -40.6035 8 -40.6035 9 -44.3800 10 -44.3800 11 -42.2574 12 -42.2574 13 -42.0664 14 -42.4442 15 -42.1911 16 -42.1911 17 -99.0967 18 -99.0967 19 -98.8500 20 -98.8500 21 -96.9266 22 -96.9266 23 -96.8816 24 -96.8816 25 -98.3626 26 -97.9721 27 -98.2248 28 -98.2248 29 -98.5563 30 -97.7647 31 -97.8796 32 -97.8796 33 -78.3608 34 -78.3608 35 -78.5191 36 -78.5191 37 -78.5332 38 -78.5332 39 -78.7633 40 -78.7633 41 -78.4959 42 -78.4959 43 -78.4800 44 -78.4800 45 -78.9982 46 -78.9982 47 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1.4513 0.00000 291 1.4863 0.00000 292 1.5497 0.00000 293 1.7302 0.00000 294 1.8256 0.00000 295 1.8991 0.00000 296 1.9274 0.00000 297 2.1406 0.00000 298 2.1614 0.00000 299 2.2213 0.00000 300 2.3194 0.00000 301 2.3227 0.00000 302 2.3486 0.00000 303 2.4230 0.00000 304 2.4697 0.00000 305 2.5453 0.00000 306 2.5730 0.00000 307 2.6125 0.00000 308 2.7432 0.00000 309 2.7755 0.00000 310 2.8171 0.00000 311 2.8331 0.00000 312 2.8907 0.00000 313 2.8982 0.00000 314 2.9220 0.00000 315 2.9498 0.00000 316 3.0013 0.00000 317 3.0960 0.00000 318 3.1069 0.00000 319 3.1202 0.00000 320 3.2071 0.00000 321 3.2298 0.00000 322 3.2865 0.00000 323 3.3229 0.00000 324 3.3410 0.00000 325 3.4095 0.00000 326 3.4192 0.00000 327 3.4462 0.00000 328 3.4980 0.00000 329 3.5201 0.00000 330 3.5254 0.00000 331 3.5567 0.00000 332 3.5941 0.00000 333 3.6296 0.00000 334 3.6383 0.00000 335 3.6925 0.00000 336 3.7446 0.00000 337 3.7862 0.00000 338 3.8022 0.00000 339 3.8197 0.00000 340 3.8501 0.00000 341 3.8628 0.00000 342 3.9046 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11.29203 0.005436 0.012484 -0.106771 8.33082 2.71278 11.29203 0.005436 -0.012484 -0.106771 3.40390 10.71620 11.30425 -0.144295 -0.059941 -0.107347 3.40390 5.33940 11.30425 -0.144295 0.059941 -0.107347 5.45733 8.02780 8.82267 -0.036976 0.000000 -0.012928 6.53014 0.00000 7.21292 0.030330 0.000000 0.051488 0.71938 0.00000 8.63841 0.006966 0.000000 0.117815 0.82365 2.85311 2.21096 -0.061646 0.116544 -0.087346 0.82365 13.20249 2.21096 -0.061646 -0.116544 -0.087346 5.26303 13.90239 8.65199 -0.055906 -0.114178 0.081915 5.26303 2.15321 8.65199 -0.055906 0.114178 0.081915 0.36094 10.17055 8.48193 0.039993 0.135171 0.074143 0.36094 5.88505 8.48193 0.039993 -0.135171 0.074143 7.55977 3.00602 1.91826 -0.015127 -0.088294 0.033380 7.55977 13.04958 1.91826 -0.015127 0.088294 0.033380 5.49609 0.00000 4.77149 0.023023 0.000000 0.033634 1.70325 0.00000 11.03971 -0.014783 0.000000 0.054747 1.63128 8.02780 6.02076 -0.090084 0.000000 -0.051400 0.86134 8.02780 7.39348 -0.012551 0.000000 -0.043432 6.83679 10.48090 2.96558 0.103828 0.047809 -0.137386 6.83679 5.57470 2.96558 0.103828 -0.047809 -0.137386 7.70655 9.96570 4.22748 0.057025 -0.009677 -0.143756 7.70655 6.08990 4.22748 0.057025 0.009677 -0.143756 2.49204 13.77109 6.42009 0.046269 -0.044169 -0.111114 2.49204 2.28451 6.42009 0.046269 0.044169 -0.111114 1.13421 14.32066 7.00543 -0.010493 0.021312 -0.005782 1.13421 1.73494 7.00543 -0.010493 -0.021312 -0.005782 7.62626 10.22386 6.81392 0.029620 0.002678 0.016910 7.62626 5.83174 6.81392 0.029620 -0.002678 0.016910 6.11431 9.72477 6.89713 -0.012175 -0.077382 -0.073956 6.11431 6.33083 6.89713 -0.012175 0.077382 -0.073956 0.89384 9.99163 3.96357 -0.090346 0.053006 -0.069957 0.89384 6.06397 3.96357 -0.090346 -0.053006 -0.069957 1.28962 11.19272 4.89452 0.028942 -0.110134 -0.025553 1.28962 4.86288 4.89452 0.028942 0.110134 -0.025553 5.49955 8.02780 9.79437 -0.090952 0.000000 0.025678 6.37724 8.02780 8.51242 -0.093835 0.000000 -0.028686 6.23473 0.00000 6.27722 -0.079950 0.000000 -0.036820 0.98541 0.00000 9.60540 0.028415 0.000000 0.031998 5.72542 0.00000 7.75842 0.003296 0.000000 -0.024527 1.56427 0.00000 8.16468 -0.020055 0.000000 -0.001744 1.50264 2.53438 2.89694 0.097736 0.059920 -0.019216 1.50264 13.52122 2.89694 0.097736 -0.059920 -0.019216 0.68114 2.01899 1.67820 -0.128153 0.045803 -0.077357 0.68114 14.03661 1.67820 -0.128153 -0.045803 -0.077357 4.66727 13.76358 9.41035 -0.144838 -0.024833 0.013437 4.66727 2.29202 9.41035 -0.144838 0.024833 0.013437 6.14232 14.28250 9.00306 0.002979 -0.129480 0.018277 6.14232 1.77310 9.00306 0.002979 0.129480 0.018277 9.23987 10.33571 9.11977 -0.036569 0.080202 0.062213 9.23987 5.71989 9.11977 -0.036569 -0.080202 0.062213 1.15062 9.78111 8.97266 0.057818 0.052832 -0.042224 1.15062 6.27449 8.97266 0.057818 -0.052832 -0.042224 7.50091 2.00882 1.94109 -0.042464 0.022572 -0.030058 7.50091 14.04678 1.94109 -0.042464 -0.022572 -0.030058 7.22693 3.27396 1.04535 0.002569 0.169977 0.045662 7.22693 12.78164 1.04535 0.002569 -0.169977 0.045662 5.87707 0.00000 3.85961 0.047328 0.000000 -0.101262 1.25727 0.00000 11.90170 -0.028835 0.000000 -0.010410 4.52145 0.00000 4.70890 -0.030721 0.000000 -0.010970 2.65887 0.00000 11.19447 0.008418 0.000000 0.127846 ----------------------------------------------------------------------------------- total drift: -0.014678 0.000000 -0.062788 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9795580923 eV energy without entropy= -678.9795580923 energy(sigma->0) = -678.97955809 d Force = 0.6343443E-01[ 0.476E-01, 0.793E-01] d Energy = 0.6279047E-01 0.644E-03 d Force =-0.1240447E+02[-0.124E+02,-0.125E+02] d Ewald =-0.1240457E+02 0.920E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.062790 1 .order -0.063434 -0.079293 -0.047576 (g-gl).g = 0.315E+00 g.g = 0.354E+00 gl.gl = 0.660E+00 g(Force) = 0.354E+00 g(Stress)= 0.000E+00 ortho = 0.652E-02 gamma = 0.47719 trial = 0.22220 opt step = 0.83999 (harmonic = 0.55550) maximal distance =0.02933547 next E = -679.031855 (d E = -0.11509) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1326124E+00 (-0.5965302E+01) number of electron 559.9999961 magnetization augmentation part 34.9304534 magnetization free energy = -0.669096063832E+03 energy without entropy= -0.669096063832E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1564983E+00 (-0.1779529E+00) number of electron 559.9999961 magnetization augmentation part 34.9251494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9905 0.9905 free energy = -0.669252562094E+03 energy without entropy= -0.669252562094E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.9899396E-02 (-0.4653865E-02) number of electron 559.9999961 magnetization augmentation part 34.9221179 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4477 1.0282 1.8673 free energy = -0.669242662698E+03 energy without entropy= -0.669242662698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4220950E-02 (-0.2372097E-02) number of electron 559.9999961 magnetization augmentation part 34.9210018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3885 2.2501 0.9577 0.9577 free energy = -0.669238441747E+03 energy without entropy= -0.669238441747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.8056426E-04 (-0.4535414E-03) number of electron 559.9999961 magnetization augmentation part 34.9218337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3354 2.4332 1.0427 1.0427 0.8229 free energy = -0.669238522312E+03 energy without entropy= -0.669238522312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8961764E-04 (-0.1100847E-03) number of electron 559.9999961 magnetization augmentation part 34.9217130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3287 2.5290 1.1138 1.1138 0.9435 0.9435 free energy = -0.669238611929E+03 energy without entropy= -0.669238611929E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) :-0.1333745E-03 (-0.1238235E-04) number of electron 559.9999961 magnetization augmentation part 34.9218621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 2.7189 1.4147 1.4147 0.8472 0.9689 0.9689 free energy = -0.669238745304E+03 energy without entropy= -0.669238745304E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.2142824E-03 (-0.1036001E-04) number of electron 559.9999961 magnetization augmentation part 34.9219143 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3994 2.8101 1.8200 1.2073 0.9742 0.9742 1.0051 1.0051 free energy = -0.669238959586E+03 energy without entropy= -0.669238959586E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.1627803E-03 (-0.3707085E-05) number of electron 559.9999961 magnetization augmentation part 34.9219729 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4161 2.8705 2.1770 1.2941 1.2941 0.9703 0.9703 0.8763 0.8763 free energy = -0.669239122367E+03 energy without entropy= -0.669239122367E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.1178658E-03 (-0.1793267E-05) number of electron 559.9999961 magnetization augmentation part 34.9220051 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3881 2.8370 2.3213 1.4344 1.4344 0.9628 0.9628 0.8997 0.8997 0.7407 free energy = -0.669239240232E+03 energy without entropy= -0.669239240232E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 22( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.8684130E-04 (-0.9844036E-06) number of electron 559.9999961 magnetization augmentation part 34.9220051 magnetization free energy = -0.669239327074E+03 energy without entropy= -0.669239327074E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.8623 2 -39.6890 3 -39.7068 4 -39.7068 5 -39.9479 6 -40.6962 7 -40.5741 8 -40.5741 9 -44.3513 10 -44.3513 11 -42.3110 12 -42.3110 13 -42.1345 14 -42.5116 15 -42.2535 16 -42.2535 17 -99.0979 18 -99.0979 19 -98.8964 20 -98.8964 21 -96.9531 22 -96.9531 23 -96.9508 24 -96.9508 25 -98.3690 26 -98.0270 27 -98.2346 28 -98.2346 29 -98.5424 30 -97.7339 31 -97.9339 32 -97.9339 33 -78.4220 34 -78.4220 35 -78.5303 36 -78.5303 37 -78.5393 38 -78.5393 39 -78.7489 40 -78.7489 41 -78.5132 42 -78.5132 43 -78.5115 44 -78.5115 45 -79.0140 46 -79.0140 47 -78.4769 48 -78.4769 49 -79.0541 50 -80.1996 51 -80.1996 52 -78.7258 53 -78.7258 54 -79.0611 55 -79.0611 56 -79.9011 57 -79.9011 58 -76.7332 59 -76.7332 60 -76.7941 61 -76.7941 62 -76.7057 63 -76.7057 64 -77.0104 65 -77.0104 66 -76.9730 67 -76.9730 68 -76.6764 69 -76.6764 70 -75.9012 71 -75.9012 72 -75.9983 73 -75.9983 74 -78.7821 75 -78.3469 76 -77.9729 77 -80.2045 78 -80.2045 79 -78.0813 80 -78.0813 81 -78.3967 82 -78.3967 83 -80.7909 84 -80.7909 85 -79.5923 86 -78.1753 87 -43.0543 88 -42.7751 89 -42.9475 90 -42.9475 91 -43.3862 92 -43.3862 93 -42.7042 94 -42.7042 95 -42.3286 96 -42.3286 97 -42.9479 98 -42.9479 99 -42.7215 100 -42.7215 101 -43.3791 102 -43.3791 103 -42.4426 104 -42.4426 105 -42.4930 106 -42.7259 107 -42.0182 108 -40.8900 109 -42.2713 110 -42.3003 111 -43.1535 112 -43.1535 113 -43.4195 114 -43.4195 115 -42.0999 116 -42.0999 117 -40.8479 118 -40.8479 119 -42.1320 120 -42.1320 121 -41.2571 122 -41.2571 123 -43.7928 124 -43.7928 125 -44.7202 126 -44.7202 127 -43.2861 128 -41.9801 129 -43.4445 130 -42.1698 E-fermi : -2.4333 XC(G=0): -3.8666 alpha+bet : -3.0568 Fermi energy: -2.4333037409 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.5791 2.00000 2 -33.4238 2.00000 3 -33.3054 2.00000 4 -33.3054 2.00000 5 -32.6696 2.00000 6 -32.4553 2.00000 7 -32.4552 2.00000 8 -32.4202 2.00000 9 -27.5864 2.00000 10 -27.5802 2.00000 11 -27.2963 2.00000 12 -27.2923 2.00000 13 -25.4023 2.00000 14 -25.3963 2.00000 15 -25.3660 2.00000 16 -25.3636 2.00000 17 -25.3222 2.00000 18 -25.3152 2.00000 19 -24.7639 2.00000 20 -24.7614 2.00000 21 -24.6441 2.00000 22 -24.6417 2.00000 23 -24.3836 2.00000 24 -24.3801 2.00000 25 -24.3321 2.00000 26 -23.8097 2.00000 27 -23.7758 2.00000 28 -23.7646 2.00000 29 -23.6652 2.00000 30 -23.6191 2.00000 31 -23.4469 2.00000 32 -23.4067 2.00000 33 -23.3817 2.00000 34 -23.3516 2.00000 35 -23.3259 2.00000 36 -23.2645 2.00000 37 -23.2528 2.00000 38 -23.1252 2.00000 39 -23.1150 2.00000 40 -23.0893 2.00000 41 -23.0555 2.00000 42 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----------------------------------------------------------------------------------------------- 0.367E+02 0.350E-10 0.157E+03 0.497E-12 0.331E-13 0.958E-11 -.366E+02 0.000E+00 -.157E+03 0.142E-01 0.178E-11 0.121E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.10192 8.02780 2.04716 -0.070217 0.000000 -0.187966 4.63465 8.02780 4.17839 -0.029441 0.000000 -0.157662 5.63701 12.94256 4.36164 0.031991 0.136727 -0.149816 5.63701 3.11304 4.36164 0.031991 -0.136727 -0.149816 0.01188 0.00000 4.23003 0.076873 0.000000 -0.056103 3.64859 0.00000 1.80573 0.091243 0.000000 -0.193501 2.90849 5.01697 2.22244 -0.067696 -0.020574 -0.137164 2.90849 11.03863 2.22244 -0.067696 0.020574 -0.137164 8.96881 12.18536 3.26076 -0.016694 0.055154 0.108104 8.96881 3.87024 3.26076 -0.016694 -0.055154 0.108104 1.20596 12.07322 8.04803 0.070984 0.069434 0.080158 1.20596 3.98238 8.04803 0.070984 -0.069434 0.080158 8.37223 0.00000 8.11925 -0.033394 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0.036004 4.52123 11.89081 6.50691 0.071953 -0.046582 0.295217 4.52123 4.16479 6.50691 0.071953 0.046582 0.295217 9.30995 12.23174 6.39451 0.197264 -0.150306 0.086300 9.30995 3.82386 6.39451 0.197264 0.150306 0.086300 7.05788 13.13880 6.49717 -0.107615 -0.037864 0.092319 7.05788 2.91680 6.49717 -0.107615 0.037864 0.092319 8.99125 14.64662 6.59254 0.163699 0.218347 -0.055760 8.99125 1.40898 6.59254 0.163699 -0.218347 -0.055760 4.17514 9.46027 6.48798 -0.070419 0.196165 0.132375 4.17514 6.59533 6.48798 -0.070419 -0.196165 0.132375 2.25532 11.02579 6.24820 0.131689 -0.034364 0.059760 2.25532 5.02981 6.24820 0.131689 0.034364 0.059760 8.43380 13.54266 4.55004 -0.081111 -0.004293 -0.114458 8.43380 2.51294 4.55004 -0.081111 0.004293 -0.114458 3.89217 10.74956 4.48647 0.201865 -0.092236 -0.510929 3.89217 5.30604 4.48647 0.201865 0.092236 -0.510929 1.74432 8.02780 6.97948 -0.146069 0.000000 0.016735 7.65350 10.70117 3.54291 -0.454691 -0.359475 -0.000820 7.65350 5.35443 3.54291 -0.454691 0.359475 -0.000820 1.97782 13.86028 7.23381 -0.161964 0.008331 0.470206 1.97782 2.19532 7.23381 -0.161964 -0.008331 0.470206 6.81290 10.23248 7.34908 0.011614 0.092225 0.062555 6.81290 5.82312 7.34908 0.011614 -0.092225 0.062555 0.83956 10.98412 4.00070 0.277842 -0.068030 0.564681 0.83956 5.07148 4.00070 0.277842 0.068030 0.564681 2.76863 11.94593 9.26941 -0.250478 0.205065 -0.154834 2.76863 4.10967 9.26941 -0.250478 -0.205065 -0.154834 7.59663 12.10803 9.29724 -0.577188 -0.525337 -0.311394 7.59663 3.94757 9.29724 -0.577188 0.525337 -0.311394 0.11241 13.20816 9.26638 0.438457 -0.042679 -0.198833 0.11241 2.84744 9.26638 0.438457 0.042679 -0.198833 7.69083 14.52358 9.24369 -0.112341 0.328695 -0.004463 7.69083 1.53202 9.24369 -0.112341 -0.328695 -0.004463 2.83453 9.53001 9.21334 -0.093170 -0.170448 0.023381 2.83453 6.52559 9.21334 -0.093170 0.170448 0.023381 4.89032 10.82644 9.37010 0.142058 -0.002150 -0.126180 4.89032 5.22916 9.37010 0.142058 0.002150 -0.126180 8.33381 13.33821 11.29765 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0.00000 3.85839 0.166447 0.000000 -0.450577 1.25213 0.00000 11.90215 -0.012102 0.000000 -0.168450 4.52120 0.00000 4.70548 -0.023916 0.000000 -0.038927 2.66141 0.00000 11.20979 -0.347011 0.000000 0.010289 ----------------------------------------------------------------------------------- total drift: 0.175729 0.000000 -0.061737 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -678.9951049829 eV energy without entropy= -678.9951049829 energy(sigma->0) = -678.99510498 d Force = 0.1654225E-01[-0.992E-01, 0.132E+00] d Energy = 0.1554689E-01 0.995E-03 d Force =-0.3392823E+02[-0.335E+02,-0.343E+02] d Ewald =-0.3393011E+02 0.188E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2005427E-02 (-0.1095856E+01) number of electron 559.9999968 magnetization augmentation part 34.9249575 magnetization free energy = -0.669237234805E+03 energy without entropy= -0.669237234805E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2851268E-01 (-0.3244214E-01) number of electron 559.9999968 magnetization augmentation part 34.9263467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9715 0.9715 free energy = -0.669265747482E+03 energy without entropy= -0.669265747482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1868755E-02 (-0.7542433E-03) number of electron 559.9999968 magnetization augmentation part 34.9233298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4184 1.0659 1.7710 free energy = -0.669263878727E+03 energy without entropy= -0.669263878727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7343364E-03 (-0.4199102E-03) number of electron 559.9999968 magnetization augmentation part 34.9219500 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4463 2.2848 1.0271 1.0271 free energy = -0.669263144390E+03 energy without entropy= -0.669263144390E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 23( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2194731E-04 (-0.8312000E-04) number of electron 559.9999968 magnetization augmentation part 34.9219500 magnetization free energy = -0.669263122443E+03 energy without entropy= -0.669263122443E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.8690 2 -39.6641 3 -39.7047 4 -39.7047 5 -39.9462 6 -40.7046 7 -40.5878 8 -40.5878 9 -44.3640 10 -44.3640 11 -42.2966 12 -42.2966 13 -42.1124 14 -42.4952 15 -42.2366 16 -42.2366 17 -99.1034 18 -99.1034 19 -98.8855 20 -98.8855 21 -96.9484 22 -96.9484 23 -96.9308 24 -96.9308 25 -98.3692 26 -98.0082 27 -98.2316 28 -98.2316 29 -98.5476 30 -97.7447 31 -97.9140 32 -97.9140 33 -78.4035 34 -78.4035 35 -78.5321 36 -78.5321 37 -78.5427 38 -78.5427 39 -78.7614 40 -78.7614 41 -78.5152 42 -78.5152 43 -78.5060 44 -78.5060 45 -79.0092 46 -79.0092 47 -78.4373 48 -78.4373 49 -79.0402 50 -80.2121 51 -80.2121 52 -78.7110 53 -78.7110 54 -79.0456 55 -79.0456 56 -79.9298 57 -79.9298 58 -76.6953 59 -76.6953 60 -76.7332 61 -76.7332 62 -76.6785 63 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----------------------------------------------------------------------------------- 8.11363 8.02780 2.04514 -0.094410 0.000000 -0.177207 4.63697 8.02780 4.18168 -0.029392 0.000000 -0.169728 5.63504 12.93999 4.35588 0.034166 0.138539 -0.134573 5.63504 3.11561 4.35588 0.034166 -0.138539 -0.134573 0.01113 0.00000 4.22687 0.074354 0.000000 -0.053353 3.64719 0.00000 1.81114 0.095182 0.000000 -0.196066 2.90581 5.01488 2.21320 -0.050881 -0.011256 -0.105447 2.90581 11.04072 2.21320 -0.050881 0.011256 -0.105447 8.97041 12.18397 3.25832 -0.019406 0.009626 0.086159 8.97041 3.87163 3.25832 -0.019406 -0.009626 0.086159 1.20232 12.07376 8.04702 0.089640 0.052537 0.100533 1.20232 3.98184 8.04702 0.089640 -0.052537 0.100533 8.37213 0.00000 8.11415 -0.024916 0.000000 0.209963 3.53225 8.02780 8.04977 -0.016286 0.000000 0.119186 5.93579 11.98691 8.13151 0.180076 -0.035800 0.237281 5.93579 4.06869 8.13151 0.180076 0.035800 0.237281 8.43924 13.37274 6.07256 -0.021433 -0.194759 0.044660 8.43924 2.68286 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-0.128990 0.039808 0.059675 7.05813 2.92066 6.49225 -0.128990 -0.039808 0.059675 8.99313 14.64566 6.58957 0.108336 0.197761 -0.097032 8.99313 1.40994 6.58957 0.108336 -0.197761 -0.097032 4.17942 9.46115 6.48814 -0.089939 0.190029 0.124746 4.17942 6.59445 6.48814 -0.089939 -0.190029 0.124746 2.25604 11.02354 6.25042 0.100158 -0.027746 0.102715 2.25604 5.03206 6.25042 0.100158 0.027746 0.102715 8.43852 13.53799 4.54215 -0.097567 0.043964 0.076364 8.43852 2.51761 4.54215 -0.097567 -0.043964 0.076364 3.88857 10.74974 4.48348 0.187786 -0.088847 -0.359264 3.88857 5.30586 4.48348 0.187786 0.088847 -0.359264 1.74417 8.02780 6.98140 -0.091981 0.000000 0.002283 7.64752 10.69929 3.54574 -0.273804 -0.198713 0.035456 7.64752 5.35631 3.54574 -0.273804 0.198713 0.035456 1.97611 13.86038 7.23620 -0.062470 -0.008627 0.291214 1.97611 2.19522 7.23620 -0.062470 0.008627 0.291214 6.81455 10.23308 7.35013 -0.006731 0.072517 0.034940 6.81455 5.82252 7.35013 -0.006731 -0.072517 0.034940 0.84358 10.98351 4.00235 0.119453 -0.005310 0.351262 0.84358 5.07209 4.00235 0.119453 0.005310 0.351262 2.76560 11.94662 9.27011 -0.214665 0.099944 -0.104600 2.76560 4.10898 9.27011 -0.214665 -0.099944 -0.104600 7.59340 12.10795 9.29686 -0.451627 -0.319170 -0.210709 7.59340 3.94765 9.29686 -0.451627 0.319170 -0.210709 0.11410 13.20454 9.26977 0.327145 -0.010703 -0.114460 0.11410 2.85106 9.26977 0.327145 0.010703 -0.114460 7.69361 14.52910 9.24157 -0.072418 0.198381 0.095104 7.69361 1.52650 9.24157 -0.072418 -0.198381 0.095104 2.83943 9.52746 9.21429 -0.081558 -0.105036 0.050148 2.83943 6.52814 9.21429 -0.081558 0.105036 0.050148 4.89074 10.83227 9.37515 0.148370 -0.003986 -0.144377 4.89074 5.22333 9.37515 0.148370 0.003986 -0.144377 8.33253 13.34019 11.29524 0.023575 -0.031190 -0.706851 8.33253 2.71541 11.29524 0.023575 0.031190 -0.706851 3.40259 10.71579 11.30484 -0.098506 -0.047504 -0.404017 3.40259 5.33981 11.30484 -0.098506 0.047504 -0.404017 5.45344 8.02780 8.82226 0.039480 0.000000 0.035137 6.53215 0.00000 7.21252 -0.090382 0.000000 0.092000 0.72037 0.00000 8.64066 -0.021434 0.000000 0.219741 0.81829 2.85763 2.20882 -0.010922 0.141176 -0.034382 0.81829 13.19797 2.20882 -0.010922 -0.141176 -0.034382 5.26272 13.89589 8.65828 0.145180 -0.051071 -0.090720 5.26272 2.15971 8.65828 0.145180 0.051071 -0.090720 0.36089 10.17733 8.48510 0.191084 0.045799 0.121176 0.36089 5.87827 8.48510 0.191084 -0.045799 0.121176 7.55851 3.00625 1.91809 0.002927 -0.178459 0.100286 7.55851 13.04935 1.91809 0.002927 0.178459 0.100286 5.49609 0.00000 4.76598 -0.044947 0.000000 0.256493 1.70187 0.00000 11.03843 0.173891 0.000000 0.216016 1.62848 8.02780 6.01800 -0.084978 0.000000 -0.019019 0.86150 8.02780 7.39432 0.043379 0.000000 -0.080668 6.83839 10.48150 2.95705 0.285167 0.120233 -0.018818 6.83839 5.57410 2.95705 0.285167 -0.120233 -0.018818 7.70926 9.96205 4.22293 0.069539 0.101669 -0.219655 7.70926 6.09355 4.22293 0.069539 -0.101669 -0.219655 2.49216 13.76613 6.42211 0.154841 -0.052595 -0.324642 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-0.073652 0.67459 2.02668 1.67390 -0.116825 0.006079 -0.075218 0.67459 14.02892 1.67390 -0.116825 -0.006079 -0.075218 4.66163 13.76222 9.40743 -0.265932 -0.047828 0.194621 4.66163 2.29338 9.40743 -0.265932 0.047828 0.194621 6.14417 14.27774 9.01014 -0.069128 -0.149546 0.010241 6.14417 1.77786 9.01014 -0.069128 0.149546 0.010241 9.24109 10.34150 9.12368 -0.045685 0.077033 0.088700 9.24109 5.71410 9.12368 -0.045685 -0.077033 0.088700 1.15679 9.78305 8.97417 -0.085623 0.126185 -0.114520 1.15679 6.27255 8.97417 -0.085623 -0.126185 -0.114520 7.50033 2.00597 1.93837 -0.056742 0.139055 -0.069020 7.50033 14.04963 1.93837 -0.056742 -0.139055 -0.069020 7.22906 3.28443 1.04757 -0.012911 0.138052 0.027616 7.22906 12.77117 1.04757 -0.012911 -0.138052 0.027616 5.87543 0.00000 3.85891 0.115234 0.000000 -0.300163 1.25433 0.00000 11.90196 -0.018844 0.000000 -0.101462 4.52131 0.00000 4.70695 -0.028458 0.000000 -0.027448 2.66032 0.00000 11.20322 -0.196063 0.000000 0.063545 ----------------------------------------------------------------------------------- total drift: 0.071699 0.000000 -0.076253 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.0168522234 eV energy without entropy= -679.0168522234 energy(sigma->0) = -679.01685222 d Force = 0.2156307E-01[ 0.620E-03, 0.425E-01] d Energy = 0.2174724E-01-0.184E-03 d Force = 0.1443858E+02[ 0.145E+02, 0.144E+02] d Ewald = 0.1443873E+02-0.148E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4176118E-01 (-0.6183560E+00) number of electron 559.9999968 magnetization augmentation part 34.9216827 magnetization free energy = -0.669304905570E+03 energy without entropy= -0.669304905570E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1491841E-01 (-0.1736752E-01) number of electron 559.9999968 magnetization augmentation part 34.9200965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8975 0.8975 free energy = -0.669319823978E+03 energy without entropy= -0.669319823978E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1034033E-02 (-0.4581238E-03) number of electron 559.9999968 magnetization augmentation part 34.9201717 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4035 1.0221 1.7849 free energy = -0.669318789945E+03 energy without entropy= -0.669318789945E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4061581E-03 (-0.3481345E-03) number of electron 559.9999968 magnetization augmentation part 34.9190246 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 2.0918 0.9689 0.7681 free energy = -0.669318383786E+03 energy without entropy= -0.669318383786E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 24( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2448066E-04 (-0.5849148E-04) number of electron 559.9999968 magnetization augmentation part 34.9190246 magnetization free energy = -0.669318359306E+03 energy without entropy= -0.669318359306E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.8592 2 -39.6625 3 -39.6926 4 -39.6926 5 -39.9351 6 -40.6980 7 -40.5671 8 -40.5671 9 -44.3584 10 -44.3584 11 -42.2831 12 -42.2831 13 -42.1015 14 -42.4903 15 -42.2176 16 -42.2176 17 -99.0876 18 -99.0876 19 -98.8721 20 -98.8721 21 -96.9593 22 -96.9593 23 -96.9431 24 -96.9431 25 -98.3593 26 -98.0044 27 -98.2270 28 -98.2270 29 -98.5395 30 -97.7376 31 -97.9148 32 -97.9148 33 -78.3929 34 -78.3929 35 -78.5201 36 -78.5201 37 -78.5273 38 -78.5273 39 -78.7207 40 -78.7207 41 -78.5052 42 -78.5052 43 -78.5022 44 -78.5022 45 -79.0116 46 -79.0116 47 -78.4180 48 -78.4180 49 -79.0393 50 -80.2075 51 -80.2075 52 -78.7010 53 -78.7010 54 -79.0381 55 -79.0381 56 -79.9178 57 -79.9178 58 -76.6985 59 -76.6985 60 -76.7322 61 -76.7322 62 -76.6838 63 -76.6838 64 -76.9752 65 -76.9752 66 -76.9364 67 -76.9364 68 -76.6640 69 -76.6640 70 -76.0249 71 -76.0249 72 -76.0381 73 -76.0381 74 -78.7695 75 -78.3230 76 -77.9617 77 -80.1996 78 -80.1996 79 -78.0630 80 -78.0630 81 -78.3853 82 -78.3853 83 -80.7967 84 -80.7967 85 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5.63666 12.94275 4.35899 0.023897 0.127517 -0.140069 5.63666 3.11285 4.35899 0.023897 -0.127517 -0.140069 0.01217 0.00000 4.22872 0.072625 0.000000 -0.049415 3.64883 0.00000 1.80599 0.090070 0.000000 -0.187548 2.90733 5.01627 2.21895 -0.060457 -0.014142 -0.126376 2.90733 11.03933 2.21895 -0.060457 0.014142 -0.126376 8.96916 12.18501 3.26063 -0.020811 0.038579 0.109310 8.96916 3.87059 3.26063 -0.020811 -0.038579 0.109310 1.20549 12.07375 8.04842 0.073202 0.055516 0.076633 1.20549 3.98185 8.04842 0.073202 -0.055516 0.076633 8.37203 0.00000 8.11918 -0.033212 0.000000 0.185971 3.53114 8.02780 8.05261 -0.023452 0.000000 0.098647 5.93923 11.98641 8.13589 0.158268 -0.035465 0.187697 5.93923 4.06919 8.13589 0.158268 0.035465 0.187697 8.43920 13.37192 6.07485 0.015780 -0.109158 0.140696 8.43920 2.68368 6.07485 0.015780 0.109158 0.140696 3.70498 10.78335 5.95948 -0.139274 -0.050903 0.210215 3.70498 5.27225 5.95948 -0.139274 0.050903 0.210215 8.34926 13.27672 9.84701 0.187536 0.055213 0.503571 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9.46185 6.48889 -0.063973 0.134298 0.151010 4.17579 6.59375 6.48889 -0.063973 -0.134298 0.151010 2.25623 11.02492 6.24957 0.067382 -0.020098 0.084703 2.25623 5.03068 6.24957 0.067382 0.020098 0.084703 8.43453 13.54157 4.54821 -0.083867 -0.020720 -0.060223 8.43453 2.51403 4.54821 -0.083867 0.020720 -0.060223 3.89240 10.74900 4.48309 0.169722 -0.076278 -0.282662 3.89240 5.30660 4.48309 0.169722 0.076278 -0.282662 1.74364 8.02780 6.98007 -0.082786 0.000000 -0.019558 7.64982 10.69923 3.54400 -0.301187 -0.202167 -0.003931 7.64982 5.35637 3.54400 -0.301187 0.202167 -0.003931 1.97687 13.86025 7.23654 -0.013480 -0.010652 0.222524 1.97687 2.19535 7.23654 -0.013480 0.010652 0.222524 6.81335 10.23316 7.34964 -0.018042 0.044783 0.012043 6.81335 5.82244 7.34964 -0.018042 -0.044783 0.012043 0.84159 10.98390 4.00363 0.150903 -0.029264 0.372040 0.84159 5.07170 4.00363 0.150903 0.029264 0.372040 2.76624 11.94683 9.26890 -0.157704 0.097263 -0.078288 2.76624 4.10877 9.26890 -0.157704 -0.097263 -0.078288 7.59254 12.10579 9.29566 -0.355266 -0.265405 -0.141800 7.59254 3.94981 9.29566 -0.355266 0.265405 -0.141800 0.11518 13.20700 9.26660 0.265970 -0.026419 -0.074823 0.11518 2.84860 9.26660 0.265970 0.026419 -0.074823 7.69116 14.52660 9.24371 -0.036763 0.198187 0.104296 7.69116 1.52900 9.24371 -0.036763 -0.198187 0.104296 2.83543 9.52852 9.21397 -0.052429 -0.108100 0.060913 2.83543 6.52708 9.21397 -0.052429 0.108100 0.060913 4.89147 10.82815 9.37061 0.100304 -0.006094 -0.092580 4.89147 5.22745 9.37061 0.100304 0.006094 -0.092580 8.33359 13.33859 11.29203 0.034677 -0.041018 -0.479478 8.33359 2.71701 11.29203 0.034677 0.041018 -0.479478 3.40122 10.71525 11.30235 -0.066145 -0.041521 -0.327681 3.40122 5.34035 11.30235 -0.066145 0.041521 -0.327681 5.45168 8.02780 8.82229 0.008507 0.000000 0.058283 6.53258 0.00000 7.21295 -0.088094 0.000000 0.047426 0.72075 0.00000 8.64337 0.000352 0.000000 0.168757 0.81539 2.86098 2.20746 0.008896 0.124435 -0.019863 0.81539 13.19462 2.20746 0.008896 -0.124435 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0.039512 0.156442 6.14466 14.27420 9.01394 -0.073751 -0.143106 0.017222 6.14466 1.78140 9.01394 -0.073751 0.143106 0.017222 9.24141 10.34509 9.12635 -0.011288 0.066913 0.065923 9.24141 5.71051 9.12635 -0.011288 -0.066913 0.065923 1.15944 9.78495 8.97417 -0.098716 0.131184 -0.107069 1.15944 6.27065 8.97417 -0.098716 -0.131184 -0.107069 7.49964 2.00544 1.93646 -0.067287 0.123410 -0.087435 7.49964 14.05016 1.93646 -0.067287 -0.123410 -0.087435 7.23010 3.29089 1.04893 -0.004824 0.102300 0.069654 7.23010 12.76471 1.04893 -0.004824 -0.102300 0.069654 5.87537 0.00000 3.85647 0.092942 0.000000 -0.250140 1.25266 0.00000 11.90139 -0.030757 0.000000 -0.090641 4.52104 0.00000 4.70573 -0.028125 0.000000 -0.029165 2.65973 0.00000 11.20827 -0.175953 0.000000 0.054855 ----------------------------------------------------------------------------------- total drift: 0.145484 0.000000 -0.038195 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.0739425832 eV energy without entropy= -679.0739425832 energy(sigma->0) = -679.07394258 d Force = 0.5706523E-01[ 0.505E-01, 0.637E-01] d Energy = 0.5709036E-01-0.251E-04 d Force =-0.2494687E+01[-0.241E+01,-0.258E+01] d Ewald =-0.2494627E+01-0.595E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.057090 1 .order -0.057065 -0.063666 -0.050464 (g-gl).g = 0.457E+00 g.g = 0.446E+00 gl.gl = 0.354E+00 g(Force) = 0.446E+00 g(Stress)= 0.000E+00 ortho =-0.234E-02 gamma = 1.29167 trial = 0.14369 opt step = 0.57478 (harmonic = 0.69296) maximal distance =0.02584650 next E = -679.170365 (d E = -0.15351) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4162133E-01 (-0.5569165E+01) number of electron 559.9999989 magnetization augmentation part 34.9225609 magnetization free energy = -0.669276762456E+03 energy without entropy= -0.669276762456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1375667E+00 (-0.1596540E+00) number of electron 559.9999989 magnetization augmentation part 34.9197830 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8995 0.8995 free energy = -0.669414329119E+03 energy without entropy= -0.669414329119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9190490E-02 (-0.4110712E-02) number of electron 559.9999989 magnetization augmentation part 34.9149751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 1.0227 1.7705 free energy = -0.669405138629E+03 energy without entropy= -0.669405138629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3805580E-02 (-0.3025134E-02) number of electron 559.9999989 magnetization augmentation part 34.9095521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2899 2.0872 0.9621 0.8205 free energy = -0.669401333048E+03 energy without entropy= -0.669401333048E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2007558E-03 (-0.5194735E-03) number of electron 559.9999989 magnetization augmentation part 34.9106315 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2585 2.2122 0.8558 0.9830 0.9830 free energy = -0.669401132292E+03 energy without entropy= -0.669401132292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1357276E-03 (-0.1787680E-03) number of electron 559.9999989 magnetization augmentation part 34.9117737 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2982 2.4831 1.0798 1.0798 0.9242 0.9242 free energy = -0.669400996565E+03 energy without entropy= -0.669400996565E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 25( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1265225E-04 (-0.1683193E-04) number of electron 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0.165E+03 -.142E-12 0.161E-12 0.657E-11 -.332E+02 0.000E+00 -.167E+03 -.239E-01 0.475E-11 0.224E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.07816 8.02780 2.04589 -0.035047 0.000000 -0.201669 4.62965 8.02780 4.16774 -0.024344 0.000000 -0.127159 5.64151 12.95105 4.36832 0.004851 0.111940 -0.133448 5.64151 3.10455 4.36832 0.004851 -0.111940 -0.133448 0.01531 0.00000 4.23426 0.073576 0.000000 -0.040268 3.65374 0.00000 1.79052 0.072738 0.000000 -0.168194 2.91189 5.02042 2.23620 -0.082282 -0.026527 -0.169279 2.91189 11.03518 2.23620 -0.082282 0.026527 -0.169279 8.96539 12.18814 3.26755 -0.024660 0.125705 0.163796 8.96539 3.86746 3.26755 -0.024660 -0.125705 0.163796 1.21501 12.07370 8.05263 0.005831 0.077056 -0.005781 1.21501 3.98190 8.05263 0.005831 -0.077056 -0.005781 8.37172 0.00000 8.13429 -0.054957 0.000000 0.095331 3.52781 8.02780 8.06111 -0.050188 0.000000 0.016112 5.94956 11.98494 8.14904 0.084960 -0.033444 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4.70208 -0.029392 0.000000 -0.035769 2.65795 0.00000 11.22340 -0.119986 0.000000 0.031907 ----------------------------------------------------------------------------------- total drift: 0.098460 0.000000 0.096455 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.1618920402 eV energy without entropy= -679.1618920402 energy(sigma->0) = -679.16189204 d Force = 0.8925717E-01[ 0.271E-01, 0.151E+00] d Energy = 0.8794946E-01 0.131E-02 d Force =-0.6486511E+01[-0.574E+01,-0.723E+01] d Ewald =-0.6484801E+01-0.171E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4472034E-02 (-0.2660302E+00) number of electron 559.9999991 magnetization augmentation part 34.9110318 magnetization free energy = -0.669396524530E+03 energy without entropy= -0.669396524530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6537857E-02 (-0.7589684E-02) number of electron 559.9999991 magnetization augmentation part 34.9100579 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9070 0.9070 free energy = -0.669403062387E+03 energy without entropy= -0.669403062387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4278241E-03 (-0.1921774E-03) number of electron 559.9999991 magnetization augmentation part 34.9101117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 1.0234 1.7819 free energy = -0.669402634563E+03 energy without entropy= -0.669402634563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1427106E-03 (-0.1558026E-03) number of electron 559.9999991 magnetization augmentation part 34.9097489 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2711 2.0968 0.9725 0.7441 free energy = -0.669402491853E+03 energy without entropy= -0.669402491853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 26( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2283819E-04 (-0.2861813E-04) number of electron 559.9999991 magnetization augmentation part 34.9097489 magnetization free energy = -0.669402514691E+03 energy without entropy= -0.669402514691E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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0.00000 0.00000 vdW -9.88854 -12.15211 -8.73964 -0.00000 0.00000 0.42868 ------------------------------------------------------------------------------------- Total -1.06374 -5.40800 2.73466 0.00000 0.00000 1.22335 in kB -0.44220 -2.24816 1.13682 0.00000 0.00000 0.50856 external pressure = -0.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.207691 0.65479 2.04569 1.66095 -0.056796 0.056729 0.030231 0.65479 14.00991 1.66095 -0.056796 -0.056729 0.030231 4.63926 13.75736 9.40656 -0.070856 -0.008319 0.009917 4.63926 2.29824 9.40656 -0.070856 0.008319 0.009917 6.14646 14.26126 9.02781 -0.085084 -0.115888 0.041532 6.14646 1.79434 9.02781 -0.085084 0.115888 0.041532 9.24260 10.35818 9.13610 0.113905 0.030799 -0.015432 9.24260 5.69742 9.13610 0.113905 -0.030799 -0.015432 1.16911 9.79187 8.97416 -0.143937 0.149405 -0.078777 1.16911 6.26373 8.97416 -0.143937 -0.149405 -0.078777 7.49710 2.00349 1.92949 -0.102997 0.065529 -0.153660 7.49710 14.05211 1.92949 -0.102997 -0.065529 -0.153660 7.23387 3.31451 1.05388 0.035424 -0.035846 0.241002 7.23387 12.74109 1.05388 0.035424 0.035846 0.241002 5.87515 0.00000 3.84752 0.018712 0.000000 -0.079739 1.24653 0.00000 11.89932 -0.069594 0.000000 -0.055411 4.52005 0.00000 4.70128 -0.030070 0.000000 -0.036622 2.65756 0.00000 11.22670 -0.109300 0.000000 0.026288 ----------------------------------------------------------------------------------- total drift: 0.092509 0.000000 0.071727 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.1645370840 eV energy without entropy= -679.1645370840 energy(sigma->0) = -679.16453708 d Force = 0.2775315E-02[-0.369E-03, 0.592E-02] d Energy = 0.2645044E-02 0.130E-03 d Force =-0.1217494E+01[-0.118E+01,-0.125E+01] d Ewald =-0.1217478E+01-0.154E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3046693E-01 (-0.1244723E+01) number of electron 559.9999989 magnetization augmentation part 34.9158667 magnetization free energy = -0.669432958784E+03 energy without entropy= -0.669432958784E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3119005E-01 (-0.3763355E-01) number of electron 559.9999989 magnetization augmentation part 34.9194301 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8572 0.8572 free energy = -0.669464148835E+03 energy without entropy= -0.669464148835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1762116E-02 (-0.1082738E-02) number of electron 559.9999989 magnetization augmentation part 34.9165199 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2567 1.2567 1.2567 free energy = -0.669462386719E+03 energy without entropy= -0.669462386719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8037344E-03 (-0.5492165E-03) number of electron 559.9999989 magnetization augmentation part 34.9142412 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2610 1.8223 1.1240 0.8366 free energy = -0.669461582985E+03 energy without entropy= -0.669461582985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2929440E-04 (-0.1084868E-03) number of electron 559.9999989 magnetization augmentation part 34.9148740 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3349 2.4574 1.0398 1.0398 0.8027 free energy = -0.669461553690E+03 energy without entropy= -0.669461553690E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 27( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3023556E-04 (-0.2528805E-04) number of electron 559.9999989 magnetization augmentation part 34.9148740 magnetization free energy = -0.669461583926E+03 energy without entropy= -0.669461583926E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.8038 2 -39.6701 3 -39.6243 4 -39.6243 5 -39.8655 6 -40.6383 7 -40.4505 8 -40.4505 9 -44.3076 10 -44.3076 11 -42.2570 12 -42.2570 13 -42.1176 14 -42.4932 15 -42.1490 16 -42.1490 17 -99.0363 18 -99.0363 19 -98.8176 20 -98.8176 21 -97.0587 22 -97.0587 23 -97.0177 24 -97.0177 25 -98.2921 26 -97.9762 27 -98.1775 28 -98.1775 29 -98.4767 30 -97.6746 31 -97.8908 32 -97.8908 33 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0.105E+03 0.136E-14 0.168E+03 -.841E+01 0.000E+00 -.146E+01 -.160E-02 -.406E-13 -.133E-02 ----------------------------------------------------------------------------------------------- 0.324E+02 0.339E-10 0.169E+03 0.426E-13 -.169E-12 0.787E-11 -.323E+02 0.000E+00 -.169E+03 -.123E-01 0.565E-12 0.920E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.05993 8.02780 2.04379 -0.010006 0.000000 -0.212805 4.62563 8.02780 4.15930 -0.021845 0.000000 -0.103666 5.64478 12.95793 4.37299 -0.003599 0.102363 -0.118346 5.64478 3.09767 4.37299 -0.003599 -0.102363 -0.118346 0.01833 0.00000 4.23756 0.074711 0.000000 -0.047289 3.65790 0.00000 1.77814 0.065010 0.000000 -0.152281 2.91392 5.02285 2.24556 -0.090685 -0.031176 -0.202935 2.91392 11.03275 2.24556 -0.090685 0.031176 -0.202935 8.96256 12.19198 3.27431 -0.023209 0.128240 0.180334 8.96256 3.86362 3.27431 -0.023209 -0.128240 0.180334 1.22130 12.07464 8.05512 -0.008304 0.068010 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1.05862 -0.001155 -0.025482 0.164293 7.23570 12.73273 1.05862 -0.001155 0.025482 0.164293 5.87529 0.00000 3.84323 -0.022755 0.000000 0.029561 1.24342 0.00000 11.89789 -0.113913 0.000000 0.045339 4.51932 0.00000 4.69918 0.011187 0.000000 -0.034622 2.65544 0.00000 11.23388 0.078322 0.000000 0.070934 ----------------------------------------------------------------------------------- total drift: 0.160896 0.000000 0.115474 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.2308952115 eV energy without entropy= -679.2308952115 energy(sigma->0) = -679.23089521 d Force = 0.6598217E-01[ 0.434E-01, 0.885E-01] d Energy = 0.6635813E-01-0.376E-03 d Force = 0.2257547E+02[ 0.228E+02, 0.224E+02] d Ewald = 0.2257541E+02 0.665E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.066358 1 .order -0.065982 -0.088515 -0.043449 (g-gl).g = 0.351E+00 g.g = 0.359E+00 gl.gl = 0.446E+00 g(Force) = 0.359E+00 g(Stress)= 0.000E+00 ortho =-0.392E-02 gamma = 0.78614 trial = 0.24873 opt step = 0.48854 (harmonic = 0.48854) maximal distance =0.01787190 next E = -679.251465 (d E = -0.08693) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1172327E-01 (-0.1158727E+01) number of electron 559.9999981 magnetization augmentation part 34.9207710 magnetization free energy = -0.669449830424E+03 energy without entropy= -0.669449830424E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2893561E-01 (-0.3502140E-01) number of electron 559.9999981 magnetization augmentation part 34.9242215 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8640 0.8640 free energy = -0.669478766032E+03 energy without entropy= -0.669478766032E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1688351E-02 (-0.9991996E-03) number of electron 559.9999981 magnetization augmentation part 34.9215555 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2485 1.2485 1.2485 free energy = -0.669477077681E+03 energy without entropy= -0.669477077681E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.8114867E-03 (-0.4791963E-03) number of electron 559.9999981 magnetization augmentation part 34.9192083 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2664 1.8494 1.0993 0.8504 free energy = -0.669476266195E+03 energy without entropy= -0.669476266195E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 28( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4618301E-04 (-0.9755262E-04) number of electron 559.9999981 magnetization augmentation part 34.9192083 magnetization free energy = -0.669476220012E+03 energy without entropy= -0.669476220012E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.8002 2 -39.6821 3 -39.6155 4 -39.6155 5 -39.8629 6 -40.6344 7 -40.4374 8 -40.4374 9 -44.3004 10 -44.3004 11 -42.2744 12 -42.2744 13 -42.1660 14 -42.4956 15 -42.1440 16 -42.1440 17 -99.0527 18 -99.0527 19 -98.8128 20 -98.8128 21 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0.044943 0.081245 1.17279 6.25514 8.97230 -0.000806 -0.044943 0.081245 7.49281 2.00361 1.92078 -0.113377 0.050216 -0.168390 7.49281 14.05199 1.92078 -0.113377 -0.050216 -0.168390 7.23746 3.33093 1.06319 -0.034019 -0.016411 0.094788 7.23746 12.72467 1.06319 -0.034019 0.016411 0.094788 5.87543 0.00000 3.83909 -0.060003 0.000000 0.130902 1.24041 0.00000 11.89650 -0.155751 0.000000 0.139896 4.51862 0.00000 4.69716 0.051815 0.000000 -0.031971 2.65339 0.00000 11.24080 0.262923 0.000000 0.115626 ----------------------------------------------------------------------------------- total drift: 0.129539 0.000000 0.131147 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.2523359008 eV energy without entropy= -679.2523359008 energy(sigma->0) = -679.25233590 d Force = 0.2142267E-01[ 0.954E-03, 0.419E-01] d Energy = 0.2144069E-01-0.180E-04 d Force = 0.2213524E+02[ 0.223E+02, 0.220E+02] d Ewald = 0.2213518E+02 0.585E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2992571E-01 (-0.8822089E+00) number of electron 559.9999979 magnetization augmentation part 34.9332293 magnetization free energy = -0.669506191900E+03 energy without entropy= -0.669506191900E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2190748E-01 (-0.2523068E-01) number of electron 559.9999979 magnetization augmentation part 34.9304276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9401 0.9401 free energy = -0.669528099384E+03 energy without entropy= -0.669528099384E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1485970E-02 (-0.6724330E-03) number of electron 559.9999979 magnetization augmentation part 34.9314920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3580 1.0361 1.6799 free energy = -0.669526613415E+03 energy without entropy= -0.669526613415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4084987E-03 (-0.3916395E-03) number of electron 559.9999979 magnetization augmentation part 34.9308756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3210 2.1058 0.9286 0.9286 free energy = -0.669526204916E+03 energy without entropy= -0.669526204916E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 29( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9488736E-05 (-0.6589107E-04) number of electron 559.9999979 magnetization augmentation part 34.9308756 magnetization free energy = -0.669526214405E+03 energy without entropy= -0.669526214405E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.8011 2 -39.6878 3 -39.6200 4 -39.6200 5 -39.8645 6 -40.6352 7 -40.4351 8 -40.4351 9 -44.2891 10 -44.2891 11 -42.2614 12 -42.2614 13 -42.1673 14 -42.4769 15 -42.1392 16 -42.1392 17 -99.0562 18 -99.0562 19 -98.8066 20 -98.8066 21 -97.1071 22 -97.1071 23 -97.0266 24 -97.0266 25 -98.2753 26 -97.9733 27 -98.1648 28 -98.1648 29 -98.4613 30 -97.6592 31 -97.8804 32 -97.8804 33 -78.2862 34 -78.2862 35 -78.5418 36 -78.5418 37 -78.5274 38 -78.5274 39 -78.6787 40 -78.6787 41 -78.4054 42 -78.4054 43 -78.4770 44 -78.4770 45 -78.8794 46 -78.8794 47 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0.070993 5.87467 0.00000 3.83798 -0.025839 0.000000 0.039002 1.23601 0.00000 11.89750 -0.125582 0.000000 0.101960 4.51885 0.00000 4.69524 0.071061 0.000000 -0.037341 2.65568 0.00000 11.24746 0.089326 0.000000 0.087305 ----------------------------------------------------------------------------------- total drift: 0.195927 0.000000 0.229289 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.3055540271 eV energy without entropy= -679.3055540271 energy(sigma->0) = -679.30555403 d Force = 0.5329797E-01[ 0.406E-01, 0.660E-01] d Energy = 0.5321813E-01 0.798E-04 d Force = 0.3229984E+02[ 0.324E+02, 0.322E+02] d Ewald = 0.3229987E+02-0.261E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.053218 1 .order -0.053298 -0.066003 -0.040593 (g-gl).g = 0.210E+00 g.g = 0.220E+00 gl.gl = 0.359E+00 g(Force) = 0.220E+00 g(Stress)= 0.000E+00 ortho = 0.398E-02 gamma = 0.58496 trial = 0.29669 opt step = 0.77066 (harmonic = 0.77066) maximal distance =0.02032735 next E = -679.338058 (d E = -0.08572) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2443519E-01 (-0.2253932E+01) number of electron 559.9999978 magnetization augmentation part 34.9520680 magnetization free energy = -0.669501769724E+03 energy without entropy= -0.669501769724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5621237E-01 (-0.6445744E-01) number of electron 559.9999978 magnetization augmentation part 34.9479744 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9419 0.9419 free energy = -0.669557982098E+03 energy without entropy= -0.669557982098E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4079686E-02 (-0.1687301E-02) number of electron 559.9999978 magnetization augmentation part 34.9483046 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3687 1.0334 1.7040 free energy = -0.669553902413E+03 energy without entropy= -0.669553902413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1293736E-02 (-0.1021667E-02) number of electron 559.9999978 magnetization augmentation part 34.9468130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3257 2.1108 0.9331 0.9331 free energy = -0.669552608677E+03 energy without entropy= -0.669552608677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2828440E-04 (-0.1712962E-03) number of electron 559.9999978 magnetization augmentation part 34.9464261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3030 2.3077 0.8544 1.0249 1.0249 free energy = -0.669552580392E+03 energy without entropy= -0.669552580392E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 30( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5884423E-05 (-0.4019405E-04) number of electron 559.9999978 magnetization augmentation part 34.9464261 magnetization free energy = -0.669552586277E+03 energy without entropy= -0.669552586277E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.8033 2 -39.6955 3 -39.6296 4 -39.6296 5 -39.8652 6 -40.6394 7 -40.4329 8 -40.4329 9 -44.2688 10 -44.2688 11 -42.2252 12 -42.2252 13 -42.1500 14 -42.4373 15 -42.1233 16 -42.1233 17 -99.0536 18 -99.0536 19 -98.7903 20 -98.7903 21 -97.1148 22 -97.1148 23 -97.0124 24 -97.0124 25 -98.2598 26 -97.9639 27 -98.1516 28 -98.1516 29 -98.4554 30 -97.6479 31 -97.8820 32 -97.8820 33 -78.2889 34 -78.2889 35 -78.5120 36 -78.5120 37 -78.5468 38 -78.5468 39 -78.6620 40 -78.6620 41 -78.3536 42 -78.3536 43 -78.4410 44 -78.4410 45 -78.8972 46 -78.8972 47 -78.3872 48 -78.3872 49 -79.0453 50 -80.2288 51 -80.2288 52 -78.6966 53 -78.6966 54 -79.0106 55 -79.0106 56 -79.9000 57 -79.9000 58 -76.7695 59 -76.7695 60 -76.8863 61 -76.8863 62 -76.7791 63 -76.7791 64 -77.0799 65 -77.0799 66 -77.0215 67 -77.0215 68 -76.7332 69 -76.7332 70 -76.2802 71 -76.2802 72 -76.1220 73 -76.1220 74 -78.7637 75 -78.3412 76 -77.9839 77 -80.1729 78 -80.1729 79 -78.0642 80 -78.0642 81 -78.3364 82 -78.3364 83 -80.6985 84 -80.6985 85 -79.5287 86 -78.3003 87 -43.0800 88 -42.8190 89 -43.1820 90 -43.1820 91 -43.5103 92 -43.5103 93 -42.5707 94 -42.5707 95 -42.2902 96 -42.2902 97 -42.9194 98 -42.9194 99 -42.6539 100 -42.6539 101 -43.5350 102 -43.5350 103 -42.6441 104 -42.6441 105 -42.4986 106 -42.7593 107 -42.0165 108 -40.9621 109 -42.3166 110 -42.2952 111 -43.1721 112 -43.1721 113 -43.3799 114 -43.3799 115 -42.0497 116 -42.0497 117 -40.8775 118 -40.8775 119 -42.1321 120 -42.1321 121 -41.2797 122 -41.2797 123 -43.7553 124 -43.7553 125 -44.6054 126 -44.6054 127 -43.1056 128 -42.1655 129 -43.3536 130 -42.3333 E-fermi : -2.5807 XC(G=0): -3.8737 alpha+bet : -3.0568 Fermi energy: -2.5807203673 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -21.4194 2.00000 53 -21.3195 2.00000 54 -21.3107 2.00000 55 -21.2997 2.00000 56 -21.2760 2.00000 57 -21.2661 2.00000 58 -21.2462 2.00000 59 -21.2449 2.00000 60 -21.2344 2.00000 61 -21.2120 2.00000 62 -21.1836 2.00000 63 -18.0600 2.00000 64 -17.8941 2.00000 65 -17.8148 2.00000 66 -17.8110 2.00000 67 -17.6636 2.00000 68 -17.5780 2.00000 69 -17.5536 2.00000 70 -17.3306 2.00000 71 -17.0035 2.00000 72 -16.9551 2.00000 73 -16.8743 2.00000 74 -16.8572 2.00000 75 -16.8204 2.00000 76 -16.7344 2.00000 77 -16.7091 2.00000 78 -16.7002 2.00000 79 -16.6961 2.00000 80 -16.6175 2.00000 81 -16.5674 2.00000 82 -16.5621 2.00000 83 -16.1115 2.00000 84 -16.1031 2.00000 85 -16.0484 2.00000 86 -15.9481 2.00000 87 -15.9273 2.00000 88 -15.9258 2.00000 89 -15.9179 2.00000 90 -15.9120 2.00000 91 -15.9055 2.00000 92 -15.9041 2.00000 93 -15.8768 2.00000 94 -15.8754 2.00000 95 -13.4507 2.00000 96 -13.3829 2.00000 97 -13.1602 2.00000 98 -13.1356 2.00000 99 -12.9941 2.00000 100 -12.8626 2.00000 101 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300 2.3040 0.00000 301 2.3507 0.00000 302 2.3953 0.00000 303 2.4356 0.00000 304 2.5200 0.00000 305 2.5923 0.00000 306 2.6450 0.00000 307 2.6708 0.00000 308 2.7673 0.00000 309 2.8410 0.00000 310 2.8944 0.00000 311 2.8956 0.00000 312 2.9140 0.00000 313 2.9488 0.00000 314 2.9963 0.00000 315 3.0046 0.00000 316 3.0393 0.00000 317 3.1171 0.00000 318 3.1595 0.00000 319 3.1621 0.00000 320 3.2131 0.00000 321 3.2897 0.00000 322 3.3305 0.00000 323 3.3414 0.00000 324 3.3828 0.00000 325 3.3889 0.00000 326 3.4444 0.00000 327 3.4778 0.00000 328 3.5380 0.00000 329 3.5402 0.00000 330 3.5761 0.00000 331 3.6386 0.00000 332 3.6596 0.00000 333 3.6627 0.00000 334 3.6847 0.00000 335 3.7739 0.00000 336 3.7970 0.00000 337 3.7984 0.00000 338 3.8448 0.00000 339 3.8483 0.00000 340 3.8944 0.00000 341 3.9182 0.00000 342 3.9482 0.00000 343 3.9505 0.00000 344 4.0011 0.00000 345 4.0031 0.00000 346 4.0331 0.00000 347 4.0561 0.00000 348 4.0625 0.00000 349 4.1313 0.00000 350 4.1428 0.00000 351 4.2077 0.00000 352 4.2263 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.5202 2.00000 2 -33.3636 2.00000 3 -33.1671 2.00000 4 -33.1671 2.00000 5 -32.5857 2.00000 6 -32.4220 2.00000 7 -32.3758 2.00000 8 -32.3757 2.00000 9 -27.4453 2.00000 10 -27.4386 2.00000 11 -27.1307 2.00000 12 -27.1262 2.00000 13 -25.4956 2.00000 14 -25.4902 2.00000 15 -25.4206 2.00000 16 -25.4135 2.00000 17 -25.2841 2.00000 18 -25.2818 2.00000 19 -24.7930 2.00000 20 -24.7914 2.00000 21 -24.7353 2.00000 22 -24.7333 2.00000 23 -24.5093 2.00000 24 -24.5068 2.00000 25 -24.2156 2.00000 26 -23.7752 2.00000 27 -23.7578 2.00000 28 -23.7228 2.00000 29 -23.5951 2.00000 30 -23.5524 2.00000 31 -23.4416 2.00000 32 -23.3255 2.00000 33 -23.3105 2.00000 34 -23.3069 2.00000 35 -23.2559 2.00000 36 -23.1236 2.00000 37 -23.0860 2.00000 38 -23.0854 2.00000 39 -23.0617 2.00000 40 -22.9900 2.00000 41 -22.9767 2.00000 42 -22.9599 2.00000 43 -22.9528 2.00000 44 -22.9202 2.00000 45 -22.9190 2.00000 46 -22.8599 2.00000 47 -22.8235 2.00000 48 -22.7078 2.00000 49 -22.6783 2.00000 50 -22.5601 2.00000 51 -21.4198 2.00000 52 -21.4196 2.00000 53 -21.3136 2.00000 54 -21.3011 2.00000 55 -21.2899 2.00000 56 -21.2726 2.00000 57 -21.2682 2.00000 58 -21.2495 2.00000 59 -21.2467 2.00000 60 -21.2437 2.00000 61 -21.2207 2.00000 62 -21.1868 2.00000 63 -18.0657 2.00000 64 -17.8957 2.00000 65 -17.8224 2.00000 66 -17.8107 2.00000 67 -17.6506 2.00000 68 -17.5823 2.00000 69 -17.5546 2.00000 70 -17.3096 2.00000 71 -17.0029 2.00000 72 -16.9524 2.00000 73 -16.8742 2.00000 74 -16.8602 2.00000 75 -16.8196 2.00000 76 -16.7345 2.00000 77 -16.7139 2.00000 78 -16.7005 2.00000 79 -16.6922 2.00000 80 -16.6339 2.00000 81 -16.5662 2.00000 82 -16.5620 2.00000 83 -16.1093 2.00000 84 -16.1055 2.00000 85 -16.0501 2.00000 86 -15.9485 2.00000 87 -15.9258 2.00000 88 -15.9257 2.00000 89 -15.9171 2.00000 90 -15.9117 2.00000 91 -15.9054 2.00000 92 -15.9053 2.00000 93 -15.8763 2.00000 94 -15.8759 2.00000 95 -13.4203 2.00000 96 -13.3676 2.00000 97 -13.1121 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----------------------------------------------------------------------------------- total drift: 0.153227 0.000000 0.093571 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.3368320450 eV energy without entropy= -679.3368320450 energy(sigma->0) = -679.33683204 d Force = 0.3162358E-01[-0.160E-02, 0.648E-01] d Energy = 0.3127802E-01 0.346E-03 d Force = 0.5190437E+02[ 0.521E+02, 0.517E+02] d Ewald = 0.5190448E+02-0.110E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2556312E-01 (-0.4373696E+00) number of electron 559.9999980 magnetization augmentation part 34.9471325 magnetization free energy = -0.669578143515E+03 energy without entropy= -0.669578143515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1068506E-01 (-0.1225772E-01) number of electron 559.9999980 magnetization augmentation part 34.9453755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8703 0.8703 free energy = -0.669588828573E+03 energy without entropy= -0.669588828573E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5171111E-03 (-0.3201003E-03) number of electron 559.9999980 magnetization augmentation part 34.9467678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2556 1.1157 1.3955 free energy = -0.669588311462E+03 energy without entropy= -0.669588311462E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1797762E-03 (-0.1764033E-03) number of electron 559.9999980 magnetization augmentation part 34.9465135 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2479 1.8576 1.0416 0.8446 free energy = -0.669588131685E+03 energy without entropy= -0.669588131685E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 31( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2299198E-04 (-0.3071261E-04) number of electron 559.9999980 magnetization augmentation part 34.9465135 magnetization free energy = -0.669588154677E+03 energy without entropy= -0.669588154677E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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2.9921 0.00000 315 3.0053 0.00000 316 3.0330 0.00000 317 3.1130 0.00000 318 3.1557 0.00000 319 3.1582 0.00000 320 3.2120 0.00000 321 3.2815 0.00000 322 3.3304 0.00000 323 3.3364 0.00000 324 3.3841 0.00000 325 3.3896 0.00000 326 3.4481 0.00000 327 3.4723 0.00000 328 3.5329 0.00000 329 3.5369 0.00000 330 3.5707 0.00000 331 3.6316 0.00000 332 3.6564 0.00000 333 3.6592 0.00000 334 3.6808 0.00000 335 3.7767 0.00000 336 3.7887 0.00000 337 3.7925 0.00000 338 3.8421 0.00000 339 3.8440 0.00000 340 3.8918 0.00000 341 3.9126 0.00000 342 3.9394 0.00000 343 3.9477 0.00000 344 3.9974 0.00000 345 3.9979 0.00000 346 4.0265 0.00000 347 4.0496 0.00000 348 4.0540 0.00000 349 4.1270 0.00000 350 4.1371 0.00000 351 4.1929 0.00000 352 4.2025 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.5266 2.00000 2 -33.3719 2.00000 3 -33.1688 2.00000 4 -33.1687 2.00000 5 -32.5975 2.00000 6 -32.4318 2.00000 7 -32.3817 2.00000 8 -32.3816 2.00000 9 -27.4544 2.00000 10 -27.4477 2.00000 11 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0.042925 0.030740 -0.056562 7.59703 12.08310 9.29556 0.103879 0.062630 0.048029 7.59703 3.97250 9.29556 0.103879 -0.062630 0.048029 0.12727 13.22029 9.24202 -0.300342 -0.037330 0.114771 0.12727 2.83531 9.24202 -0.300342 0.037330 0.114771 7.67550 14.52322 9.26910 0.093084 -0.087168 0.093837 7.67550 1.53238 9.26910 0.093084 0.087168 0.093837 2.80840 9.52739 9.21368 -0.023351 -0.084639 -0.093765 2.80840 6.52821 9.21368 -0.023351 0.084639 -0.093765 4.89004 10.78842 9.33896 -0.056434 0.028435 0.026675 4.89004 5.26718 9.33896 -0.056434 -0.028435 0.026675 8.35609 13.31219 11.27088 0.064484 -0.034643 0.473124 8.35609 2.74341 11.27088 0.064484 0.034643 0.473124 3.39779 10.70954 11.26979 0.013073 -0.031179 0.245032 3.39779 5.34606 11.26979 0.013073 0.031179 0.245032 5.42925 8.02780 8.82684 -0.079278 0.000000 0.149808 6.53730 0.00000 7.21616 -0.074362 0.000000 0.063803 0.72254 0.00000 8.67161 -0.030011 0.000000 0.139962 0.79468 2.89720 2.19335 -0.085739 0.168424 -0.121608 0.79468 13.15840 2.19335 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2.30508 9.40372 -0.144618 0.059306 0.148740 6.13741 14.23071 9.05496 -0.151750 -0.012507 0.071036 6.13741 1.82489 9.05496 -0.151750 0.012507 0.071036 9.25438 10.38144 9.15412 -0.048222 0.058316 0.172692 9.25438 5.67416 9.15412 -0.048222 -0.058316 0.172692 1.17690 9.81267 8.97446 -0.030285 0.018610 0.078456 1.17690 6.24293 8.97446 -0.030285 -0.018610 0.078456 7.48203 2.00668 1.90212 -0.074755 0.092510 -0.091311 7.48203 14.04892 1.90212 -0.074755 -0.092510 -0.091311 7.23971 3.34954 1.07867 -0.051487 0.055494 0.062048 7.23971 12.70606 1.07867 -0.051487 -0.055494 0.062048 5.87311 0.00000 3.83481 0.035560 0.000000 -0.120589 1.22558 0.00000 11.90001 -0.037497 0.000000 -0.004127 4.51996 0.00000 4.69063 0.059285 0.000000 -0.046035 2.65983 0.00000 11.26285 -0.184467 0.000000 0.049435 ----------------------------------------------------------------------------------- total drift: 0.119251 0.000000 0.139522 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.3746705031 eV energy without entropy= -679.3746705031 energy(sigma->0) = -679.37467050 d Force = 0.3755170E-01[ 0.327E-01, 0.424E-01] d Energy = 0.3783846E-01-0.287E-03 d Force = 0.3382423E+02[ 0.339E+02, 0.338E+02] d Ewald = 0.3382428E+02-0.451E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.037838 1 .order -0.037552 -0.042386 -0.032718 (g-gl).g = 0.376E+00 g.g = 0.367E+00 gl.gl = 0.220E+00 g(Force) = 0.367E+00 g(Stress)= 0.000E+00 ortho =-0.338E-02 gamma = 1.70871 trial = 0.11745 opt step = 0.46981 (harmonic = 0.51492) maximal distance =0.02401392 next E = -679.429743 (d E = -0.09291) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4413460E-01 (-0.3928630E+01) number of electron 559.9999956 magnetization augmentation part 34.9514897 magnetization free energy = -0.669543997083E+03 energy without entropy= -0.669543997083E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9584969E-01 (-0.1107782E+00) number of electron 559.9999956 magnetization augmentation part 34.9466117 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8651 0.8651 free energy = -0.669639846773E+03 energy without entropy= -0.669639846773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.5191100E-02 (-0.2923728E-02) number of electron 559.9999956 magnetization augmentation part 34.9476027 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2491 1.1305 1.3676 free energy = -0.669634655673E+03 energy without entropy= -0.669634655673E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2438959E-02 (-0.1626875E-02) number of electron 559.9999956 magnetization augmentation part 34.9453970 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2497 1.8649 1.0322 0.8521 free energy = -0.669632216715E+03 energy without entropy= -0.669632216715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1678640E-03 (-0.2977413E-03) number of electron 559.9999956 magnetization augmentation part 34.9454148 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3107 2.3964 1.0134 1.0134 0.8196 free energy = -0.669632048851E+03 energy without entropy= -0.669632048851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 32( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1652398E-04 (-0.7023019E-04) number of electron 559.9999956 magnetization augmentation part 34.9454148 magnetization free energy = -0.669632065375E+03 energy without entropy= -0.669632065375E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.8415 2 -39.7496 3 -39.6632 4 -39.6632 5 -39.9278 6 -40.6863 7 -40.4522 8 -40.4522 9 -44.2487 10 -44.2487 11 -42.2420 12 -42.2420 13 -42.1557 14 -42.4045 15 -42.1182 16 -42.1182 17 -99.0787 18 -99.0787 19 -98.8061 20 -98.8061 21 -97.0767 22 -97.0767 23 -97.0003 24 -97.0003 25 -98.2621 26 -97.9814 27 -98.1751 28 -98.1751 29 -98.4838 30 -97.6598 31 -97.9422 32 -97.9422 33 -78.3107 34 -78.3107 35 -78.4957 36 -78.4957 37 -78.5147 38 -78.5147 39 -78.6959 40 -78.6959 41 -78.3934 42 -78.3934 43 -78.4704 44 -78.4704 45 -79.0297 46 -79.0297 47 -78.3579 48 -78.3579 49 -79.0724 50 -80.2094 51 -80.2094 52 -78.7368 53 -78.7368 54 -79.0220 55 -79.0220 56 -79.8791 57 -79.8791 58 -76.8041 59 -76.8041 60 -76.8890 61 -76.8890 62 -76.8276 63 -76.8276 64 -77.0860 65 -77.0860 66 -77.0481 67 -77.0481 68 -76.7332 69 -76.7332 70 -76.0916 71 -76.0916 72 -76.0389 73 -76.0389 74 -78.7286 75 -78.3862 76 -77.9859 77 -80.2108 78 -80.2108 79 -78.0871 80 -78.0871 81 -78.3239 82 -78.3239 83 -80.7216 84 -80.7216 85 -79.5883 86 -78.2869 87 -43.1108 88 -42.8403 89 -43.0874 90 -43.0874 91 -43.4909 92 -43.4909 93 -42.6068 94 -42.6068 95 -42.3494 96 -42.3494 97 -42.9133 98 -42.9133 99 -42.6640 100 -42.6640 101 -43.5231 102 -43.5231 103 -42.5145 104 -42.5145 105 -42.4750 106 -42.7185 107 -42.0436 108 -40.9442 109 -42.3609 110 -42.2790 111 -43.2220 112 -43.2220 113 -43.4463 114 -43.4463 115 -42.0077 116 -42.0077 117 -40.9501 118 -40.9501 119 -42.0662 120 -42.0662 121 -41.2550 122 -41.2550 123 -43.7865 124 -43.7865 125 -44.5911 126 -44.5911 127 -43.1737 128 -42.0948 129 -43.4510 130 -42.3264 E-fermi : -2.4931 XC(G=0): -3.8895 alpha+bet : -3.0568 Fermi energy: -2.4930624157 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.5573 2.00000 2 -33.4086 2.00000 3 -33.1845 2.00000 4 -33.1844 2.00000 5 -32.6474 2.00000 6 -32.4742 2.00000 7 -32.4077 2.00000 8 -32.4076 2.00000 9 -27.4918 2.00000 10 -27.4852 2.00000 11 -27.1395 2.00000 12 -27.1345 2.00000 13 -25.4801 2.00000 14 -25.4744 2.00000 15 -25.4304 2.00000 16 -25.4230 2.00000 17 -25.3077 2.00000 18 -25.3055 2.00000 19 -24.7964 2.00000 20 -24.7943 2.00000 21 -24.7296 2.00000 22 -24.7282 2.00000 23 -24.4496 2.00000 24 -24.4472 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-5.7988 2.00000 223 -5.7205 2.00000 224 -5.7028 2.00000 225 -5.6455 2.00000 226 -5.6349 2.00000 227 -5.6269 2.00000 228 -5.6131 2.00000 229 -5.6010 2.00000 230 -5.5983 2.00000 231 -5.5805 2.00000 232 -5.5625 2.00000 233 -5.4902 2.00000 234 -5.4840 2.00000 235 -5.4546 2.00000 236 -5.3907 2.00000 237 -5.3082 2.00000 238 -5.2936 2.00000 239 -5.2716 2.00000 240 -5.2463 2.00000 241 -5.2205 2.00000 242 -5.1928 2.00000 243 -5.1570 2.00000 244 -5.1323 2.00000 245 -5.0788 2.00000 246 -5.0632 2.00000 247 -5.0369 2.00000 248 -5.0254 2.00000 249 -5.0229 2.00000 250 -5.0138 2.00000 251 -5.0098 2.00000 252 -4.9614 2.00000 253 -4.9558 2.00000 254 -4.9481 2.00000 255 -4.9302 2.00000 256 -4.8875 2.00000 257 -4.8640 2.00000 258 -4.8552 2.00000 259 -4.8209 2.00000 260 -4.7821 2.00000 261 -4.7649 2.00000 262 -4.7391 2.00000 263 -4.7311 2.00000 264 -4.6916 2.00000 265 -4.6415 2.00000 266 -4.6285 2.00000 267 -4.5476 2.00000 268 -4.4473 2.00000 269 -3.8060 2.00000 270 -3.6644 2.00000 271 -3.5853 2.00000 272 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0.045146 7.67598 1.52880 9.27631 0.076535 0.169637 0.045146 2.80612 9.52220 9.21256 -0.084795 0.008129 -0.120216 2.80612 6.53340 9.21256 -0.084795 -0.008129 -0.120216 4.88618 10.78047 9.33642 0.087744 0.038472 -0.102645 4.88618 5.27513 9.33642 0.087744 -0.038472 -0.102645 8.36526 13.30290 11.27335 0.064331 0.012794 -0.076732 8.36526 2.75270 11.27335 0.064331 -0.012794 -0.076732 3.40061 10.70797 11.26370 -0.040781 -0.027767 0.144214 3.40061 5.34763 11.26370 -0.040781 0.027767 0.144214 5.42224 8.02780 8.82977 -0.049273 0.000000 0.080078 6.53887 0.00000 7.21954 -0.115391 0.000000 -0.070295 0.72057 0.00000 8.67913 0.067776 0.000000 0.128691 0.79040 2.90810 2.18771 -0.078669 0.162801 -0.086740 0.79040 13.14750 2.18771 -0.078669 -0.162801 -0.086740 5.25957 13.83892 8.69816 -0.060638 -0.028389 -0.062352 5.25957 2.21668 8.69816 -0.060638 0.028389 -0.062352 0.37597 10.23278 8.52042 -0.007076 0.012945 -0.071807 0.37597 5.82282 8.52042 -0.007076 -0.012945 -0.071807 7.55701 3.00484 1.93832 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3.92421 -0.053732 0.056696 -0.048641 1.33493 11.14003 4.89908 -0.033219 -0.043052 0.133861 1.33493 4.91557 4.89908 -0.033219 0.043052 0.133861 5.45807 8.02780 9.80297 0.008823 0.000000 -0.061531 6.33883 8.02780 8.51204 -0.075495 0.000000 0.015635 6.22722 0.00000 6.28552 0.072664 0.000000 0.074925 1.01702 0.00000 9.63972 -0.009855 0.000000 -0.050615 5.73578 0.00000 7.76649 -0.012052 0.000000 0.042067 1.55309 0.00000 8.18115 -0.097779 0.000000 0.004110 1.50967 2.59602 2.82794 0.108213 -0.065185 0.026050 1.50967 13.45958 2.82794 0.108213 0.065185 0.026050 0.61620 2.08855 1.64949 -0.042953 -0.056980 -0.023584 0.61620 13.96705 1.64949 -0.042953 0.056980 -0.023584 4.59581 13.74735 9.40465 -0.034048 -0.063513 0.038220 4.59581 2.30825 9.40465 -0.034048 0.063513 0.038220 6.12997 14.21890 9.06577 -0.099359 0.048921 0.094881 6.12997 1.83670 9.06577 -0.099359 -0.048921 0.094881 9.25841 10.39029 9.16390 0.039158 0.054101 0.069068 9.25841 5.66531 9.16390 0.039158 -0.054101 0.069068 1.17913 9.82052 8.97702 -0.051894 0.011656 0.044820 1.17913 6.23508 8.97702 -0.051894 -0.011656 0.044820 7.47420 2.00994 1.88905 -0.043479 0.079651 -0.030673 7.47420 14.04566 1.88905 -0.043479 -0.079651 -0.030673 7.24029 3.36173 1.08880 -0.025193 0.073743 0.137595 7.24029 12.69387 1.08880 -0.025193 -0.073743 0.137595 5.87210 0.00000 3.83069 0.048872 0.000000 -0.154231 1.21539 0.00000 11.90274 0.072877 0.000000 -0.139371 4.52217 0.00000 4.68600 -0.072512 0.000000 -0.053527 2.66136 0.00000 11.27707 -0.193266 0.000000 0.076947 ----------------------------------------------------------------------------------- total drift: 0.112167 0.000000 0.048425 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.4249592626 eV energy without entropy= -679.4249592626 energy(sigma->0) = -679.42495926 d Force = 0.5042515E-01[ 0.270E-02, 0.982E-01] d Energy = 0.5028876E-01 0.136E-03 d Force = 0.1020581E+03[ 0.102E+03, 0.102E+03] d Ewald = 0.1020593E+03-0.119E-02 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2288717E-01 (-0.2746927E+00) number of electron 559.9999949 magnetization augmentation part 34.9465186 magnetization free energy = -0.669654936021E+03 energy without entropy= -0.669654936021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6806453E-02 (-0.8231072E-02) number of electron 559.9999949 magnetization augmentation part 34.9439510 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9526 0.9526 free energy = -0.669661742474E+03 energy without entropy= -0.669661742474E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4503258E-03 (-0.2406930E-03) number of electron 559.9999949 magnetization augmentation part 34.9450536 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3643 1.0911 1.6375 free energy = -0.669661292148E+03 energy without entropy= -0.669661292148E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.7842188E-04 (-0.1467436E-03) number of electron 559.9999949 magnetization augmentation part 34.9454551 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3354 2.0424 0.9819 0.9819 free energy = -0.669661213726E+03 energy without entropy= -0.669661213726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 33( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1821025E-04 (-0.2628535E-04) number of electron 559.9999949 magnetization augmentation part 34.9454551 magnetization free energy = -0.669661231936E+03 energy without entropy= -0.669661231936E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.8502 2 -39.7623 3 -39.6628 4 -39.6628 5 -39.9331 6 -40.6969 7 -40.4569 8 -40.4569 9 -44.2429 10 -44.2429 11 -42.2320 12 -42.2320 13 -42.1614 14 -42.3938 15 -42.1031 16 -42.1031 17 -99.0709 18 -99.0709 19 -98.8018 20 -98.8018 21 -97.0687 22 -97.0687 23 -97.0023 24 -97.0023 25 -98.2645 26 -97.9860 27 -98.1833 28 -98.1833 29 -98.4867 30 -97.6660 31 -97.9559 32 -97.9559 33 -78.2949 34 -78.2949 35 -78.4861 36 -78.4861 37 -78.5086 38 -78.5086 39 -78.7000 40 -78.7000 41 -78.4111 42 -78.4111 43 -78.4758 44 -78.4758 45 -79.0214 46 -79.0214 47 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0.422E+02 0.401E-10 0.197E+03 -.122E-11 0.132E-12 -.631E-11 -.422E+02 0.000E+00 -.196E+03 0.233E-01 0.587E-11 -.368E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.99923 8.02780 2.00865 0.065957 0.000000 -0.156538 4.60977 8.02780 4.12062 -0.016851 0.000000 0.013609 5.65452 12.99241 4.37544 -0.024375 0.007345 0.002843 5.65452 3.06319 4.37544 -0.024375 -0.007345 0.002843 0.03838 0.00000 4.24175 0.073220 0.000000 -0.030528 3.67788 0.00000 1.71780 -0.027956 0.000000 -0.065584 2.90802 5.02669 2.24842 -0.077911 -0.014509 -0.136558 2.90802 11.02891 2.24842 -0.077911 0.014509 -0.136558 8.95375 12.21387 3.31581 0.132015 -0.188531 -0.094701 8.95375 3.84173 3.31581 0.132015 0.188531 -0.094701 1.23934 12.08586 8.04983 -0.090946 0.045320 -0.088711 1.23934 3.96974 8.04983 -0.090946 -0.045320 -0.088711 8.36267 0.00000 8.18180 0.071094 0.000000 -0.097652 3.50833 8.02780 8.07254 0.024405 0.000000 -0.171189 5.97391 11.96569 8.17244 -0.100099 -0.110656 -0.050639 5.97391 4.08991 8.17244 -0.100099 0.110656 -0.050639 8.44453 13.38306 6.10450 0.004523 -0.103306 0.228482 8.44453 2.67254 6.10450 0.004523 0.103306 0.228482 3.71397 10.77960 5.98260 0.012558 -0.022841 0.018174 3.71397 5.27600 5.98260 0.012558 0.022841 0.018174 8.36535 13.26428 9.83676 0.042402 -0.008728 0.283712 8.36535 2.79132 9.83676 0.042402 0.008728 0.283712 3.48211 10.75843 9.83192 0.085396 0.023431 0.182652 3.48211 5.29717 9.83192 0.085396 -0.023431 0.182652 1.47410 8.02780 3.08178 -0.048034 0.000000 -0.111585 7.67423 8.02780 5.05594 -0.002751 0.000000 -0.092481 2.85587 14.14262 3.98548 -0.027967 0.003476 -0.048792 2.85587 1.91298 3.98548 -0.027967 -0.003476 -0.048792 6.78208 0.00000 1.98706 0.013570 0.000000 -0.017333 0.77601 0.00000 1.04930 -0.094207 0.000000 0.042281 5.69147 5.98253 1.46809 0.017591 -0.052025 -0.044273 5.69147 10.07307 1.46809 0.017591 0.052025 -0.044273 4.52100 11.87215 6.57220 0.009034 -0.022498 -0.051748 4.52100 4.18345 6.57220 0.009034 0.022498 -0.051748 9.33303 12.24471 6.38885 0.132022 -0.085800 0.033194 9.33303 3.81089 6.38885 0.132022 0.085800 0.033194 7.07791 13.13775 6.57144 -0.010903 0.068249 -0.113700 7.07791 2.91785 6.57144 -0.010903 -0.068249 -0.113700 9.01461 14.65807 6.61367 0.003329 0.033150 -0.174253 9.01461 1.39753 6.61367 0.003329 -0.033150 -0.174253 4.13574 9.45297 6.52369 0.090485 -0.005393 -0.025327 4.13574 6.60263 6.52369 0.090485 0.005393 -0.025327 2.25896 11.03827 6.23824 0.057079 0.014583 -0.021666 2.25896 5.01733 6.23824 0.057079 -0.014583 -0.021666 8.38533 13.55447 4.57224 -0.042120 0.185846 0.255328 8.38533 2.50113 4.57224 -0.042120 -0.185846 0.255328 3.94746 10.73849 4.50117 0.050099 0.036103 0.175169 3.94746 5.31711 4.50117 0.050099 -0.036103 0.175169 1.72860 8.02780 6.96293 -0.124490 0.000000 -0.014394 7.66250 10.69867 3.52330 0.005922 -0.015916 -0.039634 7.66250 5.35693 3.52330 0.005922 0.015916 -0.039634 2.00052 13.86486 7.23457 0.101248 0.049734 0.011988 2.00052 2.19074 7.23457 0.101248 -0.049734 0.011988 6.79973 10.23101 7.33950 0.046912 -0.049906 -0.003210 6.79973 5.82459 7.33950 0.046912 0.049906 -0.003210 0.82782 10.98362 4.03036 0.023818 -0.008539 -0.005821 0.82782 5.07198 4.03036 0.023818 0.008539 -0.005821 2.78672 11.96086 9.25389 -0.007526 -0.102291 -0.099849 2.78672 4.09474 9.25389 -0.007526 0.102291 -0.099849 7.60633 12.07904 9.29985 -0.019785 0.049256 -0.070135 7.60633 3.97656 9.29985 -0.019785 -0.049256 -0.070135 0.12425 13.21916 9.23882 0.069302 0.008847 -0.079935 0.12425 2.83644 9.23882 0.069302 -0.008847 -0.079935 7.67678 14.52606 9.27831 0.064140 -0.141106 0.058970 7.67678 1.52954 9.27831 0.064140 0.141106 0.058970 2.80485 9.52113 9.21123 -0.050805 0.073656 -0.070945 2.80485 6.53447 9.21123 -0.050805 -0.073656 -0.070945 4.88613 10.77906 9.33493 0.086991 0.029114 -0.077987 4.88613 5.27654 9.33493 0.086991 -0.029114 -0.077987 8.36787 13.30097 11.27320 0.072837 0.029254 0.111595 8.36787 2.75463 11.27320 0.072837 -0.029254 0.111595 3.40086 10.70737 11.26366 -0.039867 -0.017529 0.179301 3.40086 5.34823 11.26366 -0.039867 0.017529 0.179301 5.42025 8.02780 8.83114 -0.043400 0.000000 0.006052 6.53817 0.00000 7.21964 -0.070096 0.000000 -0.019229 0.72075 0.00000 8.68195 0.046435 0.000000 0.079705 0.78874 2.91199 2.18567 -0.021583 0.099063 -0.060011 0.78874 13.14361 2.18567 -0.021583 -0.099063 -0.060011 5.25864 13.83638 8.69888 -0.086040 -0.019748 -0.008308 5.25864 2.21922 8.69888 -0.086040 0.019748 -0.008308 0.37639 10.23524 8.52038 -0.040045 0.020663 -0.015147 0.37639 5.82036 8.52038 -0.040045 -0.020663 -0.015147 7.55686 3.00461 1.93925 -0.047461 -0.035150 -0.034569 7.55686 13.05099 1.93925 -0.047461 0.035150 -0.034569 5.49638 0.00000 4.74464 0.047164 0.000000 0.055673 1.71408 0.00000 11.06905 0.000920 0.000000 0.111788 1.59168 8.02780 6.00284 -0.009987 0.000000 0.008063 0.85300 8.02780 7.38390 -0.099839 0.000000 0.008861 6.89024 10.50780 2.88833 0.025303 0.029025 0.040175 6.89024 5.54780 2.88833 0.025303 -0.029025 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0.000000 0.048064 1.55143 0.00000 8.18171 -0.077064 0.000000 -0.003630 1.51079 2.59704 2.82505 0.059288 -0.033080 -0.008525 1.51079 13.45856 2.82505 0.059288 0.033080 -0.008525 0.61358 2.09063 1.64895 -0.043991 -0.026248 -0.013202 0.61358 13.96497 1.64895 -0.043991 0.026248 -0.013202 4.59273 13.74607 9.40520 0.002110 -0.064568 -0.008910 4.59273 2.30953 9.40520 0.002110 0.064568 -0.008910 6.12742 14.21673 9.06902 -0.095617 0.044942 0.085613 6.12742 1.83887 9.06902 -0.095617 -0.044942 0.085613 9.25966 10.39274 9.16669 0.069126 0.055002 0.022444 9.25966 5.66286 9.16669 0.069126 -0.055002 0.022444 1.17915 9.82236 8.97799 -0.047097 0.013583 0.028633 1.17915 6.23324 8.97799 -0.047097 -0.013583 0.028633 7.47208 2.01138 1.88589 -0.040452 0.034725 -0.024592 7.47208 14.04422 1.88589 -0.040452 -0.034725 -0.024592 7.24019 3.36509 1.09228 -0.040983 0.093866 0.097743 7.24019 12.69051 1.09228 -0.040983 -0.093866 0.097743 5.87231 0.00000 3.82838 0.019125 0.000000 -0.061509 1.21380 0.00000 11.90208 0.026928 0.000000 -0.033017 4.52199 0.00000 4.68449 -0.049425 0.000000 -0.045131 2.65994 0.00000 11.28090 -0.070144 0.000000 0.117410 ----------------------------------------------------------------------------------- total drift: 0.116287 0.000000 0.127772 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.4541225468 eV energy without entropy= -679.4541225468 energy(sigma->0) = -679.45412255 d Force = 0.2862482E-01[ 0.229E-01, 0.344E-01] d Energy = 0.2916328E-01-0.538E-03 d Force = 0.4016606E+02[ 0.402E+02, 0.402E+02] d Ewald = 0.4016606E+02 0.302E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029163 1 .order -0.028625 -0.034396 -0.022854 (g-gl).g = 0.152E+00 g.g = 0.180E+00 gl.gl = 0.367E+00 g(Force) = 0.180E+00 g(Stress)= 0.000E+00 ortho = 0.766E-02 gamma = 0.41369 trial = 0.18792 opt step = 0.41739 (harmonic = 0.56005) maximal distance =0.00887945 next E = -679.469056 (d E = -0.04410) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9950725E-02 (-0.4072286E+00) number of electron 559.9999944 magnetization augmentation part 34.9458981 magnetization free energy = -0.669671164451E+03 energy without entropy= -0.669671164451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9945829E-02 (-0.1215455E-01) number of electron 559.9999944 magnetization augmentation part 34.9428234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9527 0.9527 free energy = -0.669681110280E+03 energy without entropy= -0.669681110280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7644818E-03 (-0.3621851E-03) number of electron 559.9999944 magnetization augmentation part 34.9441025 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3713 1.0898 1.6527 free energy = -0.669680345798E+03 energy without entropy= -0.669680345798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2447719E-03 (-0.2291013E-03) number of electron 559.9999944 magnetization augmentation part 34.9446911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3314 2.0471 0.9736 0.9736 free energy = -0.669680101027E+03 energy without entropy= -0.669680101027E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 34( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2897567E-04 (-0.4164607E-04) number of electron 559.9999944 magnetization augmentation part 34.9446911 magnetization free energy = -0.669680072051E+03 energy without entropy= -0.669680072051E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.8565 2 -39.7729 3 -39.6550 4 -39.6550 5 -39.9302 6 -40.7036 7 -40.4590 8 -40.4590 9 -44.2297 10 -44.2297 11 -42.2171 12 -42.2171 13 -42.1674 14 -42.3791 15 -42.0830 16 -42.0830 17 -99.0558 18 -99.0558 19 -98.7935 20 -98.7935 21 -97.0616 22 -97.0616 23 -97.0033 24 -97.0033 25 -98.2630 26 -97.9869 27 -98.1861 28 -98.1861 29 -98.4824 30 -97.6667 31 -97.9669 32 -97.9669 33 -78.2732 34 -78.2732 35 -78.4655 36 -78.4655 37 -78.4944 38 -78.4944 39 -78.7018 40 -78.7018 41 -78.4304 42 -78.4304 43 -78.4774 44 -78.4774 45 -79.0055 46 -79.0055 47 -78.3219 48 -78.3219 49 -79.0768 50 -80.1910 51 -80.1910 52 -78.7269 53 -78.7269 54 -79.0138 55 -79.0138 56 -79.8585 57 -79.8585 58 -76.7802 59 -76.7802 60 -76.7989 61 -76.7989 62 -76.8070 63 -76.8070 64 -77.0678 65 -77.0678 66 -76.9978 67 -76.9978 68 -76.7446 69 -76.7446 70 -76.1578 71 -76.1578 72 -76.0851 73 -76.0851 74 -78.7117 75 -78.3957 76 -77.9967 77 -80.2003 78 -80.2003 79 -78.0771 80 -78.0771 81 -78.2839 82 -78.2839 83 -80.7195 84 -80.7195 85 -79.5786 86 -78.2841 87 -43.1485 88 -42.8370 89 -43.0242 90 -43.0242 91 -43.4629 92 -43.4629 93 -42.5519 94 -42.5519 95 -42.2839 96 -42.2839 97 -42.8717 98 -42.8717 99 -42.6622 100 -42.6622 101 -43.4887 102 -43.4887 103 -42.4205 104 -42.4205 105 -42.4987 106 -42.6956 107 -42.0840 108 -40.9866 109 -42.3746 110 -42.2923 111 -43.1654 112 -43.1654 113 -43.4234 114 -43.4234 115 -41.9624 116 -41.9624 117 -40.9481 118 -40.9481 119 -41.9926 120 -41.9926 121 -41.2027 122 -41.2027 123 -43.8164 124 -43.8164 125 -44.6106 126 -44.6106 127 -43.1024 128 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0.428E+02 0.142E-10 0.196E+03 -.327E-12 -.305E-12 0.185E-11 -.427E+02 0.000E+00 -.196E+03 0.394E-01 0.959E-11 -.271E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.99529 8.02780 2.00348 0.071638 0.000000 -0.145635 4.60832 8.02780 4.11755 -0.018225 0.000000 0.018668 5.65495 12.99547 4.37521 -0.022135 0.003916 0.015256 5.65495 3.06013 4.37521 -0.022135 -0.003916 0.015256 0.04098 0.00000 4.24152 0.067072 0.000000 -0.028234 3.67928 0.00000 1.71188 -0.037654 0.000000 -0.064562 2.90634 5.02667 2.24621 -0.070256 -0.012759 -0.118127 2.90634 11.02893 2.24621 -0.070256 0.012759 -0.118127 8.95472 12.21332 3.31822 0.116075 -0.148302 -0.074120 8.95472 3.84228 3.31822 0.116075 0.148302 -0.074120 1.23967 12.08758 8.04790 -0.091888 0.031125 -0.080036 1.23967 3.96802 8.04790 -0.091888 -0.031125 -0.080036 8.36282 0.00000 8.18337 0.061464 0.000000 -0.091720 3.50719 8.02780 8.07044 0.020340 0.000000 -0.141231 5.97339 11.96238 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0.00000 11.90127 -0.030876 0.000000 0.098277 4.52179 0.00000 4.68265 -0.021037 0.000000 -0.034321 2.65821 0.00000 11.28559 0.085683 0.000000 0.167327 ----------------------------------------------------------------------------------- total drift: 0.125057 0.000000 0.182049 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.4729103883 eV energy without entropy= -679.4729103883 energy(sigma->0) = -679.47291039 d Force = 0.1898119E-01[ 0.101E-01, 0.279E-01] d Energy = 0.1878784E-01 0.193E-03 d Force = 0.4906289E+02[ 0.491E+02, 0.491E+02] d Ewald = 0.4906289E+02-0.453E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5135817E-01 (-0.1629391E+01) number of electron 559.9999942 magnetization augmentation part 34.9468389 magnetization free energy = -0.669628742858E+03 energy without entropy= -0.669628742858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3982129E-01 (-0.4873563E-01) number of electron 559.9999942 magnetization augmentation part 34.9410643 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9573 0.9573 free energy = -0.669668564151E+03 energy without entropy= -0.669668564151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3160827E-02 (-0.1458450E-02) number of electron 559.9999942 magnetization augmentation part 34.9425262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3774 1.0835 1.6712 free energy = -0.669665403324E+03 energy without entropy= -0.669665403324E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1098633E-02 (-0.9091758E-03) number of electron 559.9999942 magnetization augmentation part 34.9434917 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3347 2.0539 0.9750 0.9750 free energy = -0.669664304691E+03 energy without entropy= -0.669664304691E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1420573E-03 (-0.1691218E-03) number of electron 559.9999942 magnetization augmentation part 34.9422432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3361 2.4053 1.0662 1.0662 0.8068 free energy = -0.669664162634E+03 energy without entropy= -0.669664162634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 35( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3635170E-05 (-0.4032099E-04) number of electron 559.9999942 magnetization augmentation part 34.9422432 magnetization free energy = -0.669664166269E+03 energy without entropy= -0.669664166269E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.8668 2 -39.7916 3 -39.6354 4 -39.6354 5 -39.9201 6 -40.7128 7 -40.4607 8 -40.4607 9 -44.1996 10 -44.1996 11 -42.1858 12 -42.1858 13 -42.1800 14 -42.3483 15 -42.0417 16 -42.0417 17 -99.0231 18 -99.0231 19 -98.7751 20 -98.7751 21 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-------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 131974.28528130824.20064************ 0.00000 0.00000 418.25276 Hartree140882.78513140579.76613************ 0.00000 -0.00000 283.18623 E(xc) -2506.21498 -2511.12756 -2507.41534 -0.00000 0.00000 1.68136 Local ************************263687.34358 0.00000 -0.00000 -691.53527 n-local -680.39433 -689.25002 -680.11113 -0.00000 -0.00000 -4.57127 augment 154.00866 169.66763 155.83334 -0.00000 -0.00000 -0.02099 Kinetic 10154.64656 10385.30428 10187.45328 0.00000 0.00000 -6.24068 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.71145 -12.14612 -8.68302 0.00000 -0.00000 0.52969 ------------------------------------------------------------------------------------- Total 2.11101 -4.48767 5.03819 0.00000 0.00000 1.28183 in kB 0.87757 -1.86557 2.09442 0.00000 0.00000 0.53287 external pressure = 0.37 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : 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0.021061 -0.032533 1.17923 6.22651 8.98155 -0.032721 -0.021061 -0.032533 7.46431 2.01666 1.87432 -0.031868 -0.129727 -0.003587 7.46431 14.03894 1.87432 -0.031868 0.129727 -0.003587 7.23981 3.37739 1.10504 -0.097825 0.168217 -0.041197 7.23981 12.67821 1.10504 -0.097825 -0.168217 -0.041197 5.87312 0.00000 3.81993 -0.081404 0.000000 0.268219 1.20798 0.00000 11.89966 -0.152074 0.000000 0.362832 4.52137 0.00000 4.67898 0.037172 0.000000 -0.010907 2.65476 0.00000 11.29495 0.408317 0.000000 0.272792 ----------------------------------------------------------------------------------- total drift: 0.042461 0.000000 0.123291 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.4567387456 eV energy without entropy= -679.4567387456 energy(sigma->0) = -679.45673875 d Force =-0.1630994E-01[-0.527E-01, 0.201E-01] d Energy =-0.1617164E-01-0.138E-03 d Force = 0.9818757E+02[ 0.982E+02, 0.981E+02] d Ewald = 0.9818759E+02-0.160E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6132222E-04 (-0.8528871E+00) number of electron 559.9999943 magnetization augmentation part 34.9432393 magnetization free energy = -0.669664223956E+03 energy without entropy= -0.669664223956E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2079205E-01 (-0.2534940E-01) number of electron 559.9999943 magnetization augmentation part 34.9471987 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9115 0.9115 free energy = -0.669685016003E+03 energy without entropy= -0.669685016003E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1550086E-02 (-0.7443438E-03) number of electron 559.9999943 magnetization augmentation part 34.9435004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3652 1.1157 1.6147 free energy = -0.669683465917E+03 energy without entropy= -0.669683465917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4876791E-03 (-0.5053645E-03) number of electron 559.9999943 magnetization augmentation part 34.9420977 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3419 2.0705 0.9775 0.9775 free energy = -0.669682978238E+03 energy without entropy= -0.669682978238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 36( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5340118E-04 (-0.9288069E-04) number of electron 559.9999943 magnetization augmentation part 34.9420977 magnetization free energy = -0.669682924837E+03 energy without entropy= -0.669682924837E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.8605 2 -39.7802 3 -39.6422 4 -39.6422 5 -39.9213 6 -40.7047 7 -40.4567 8 -40.4567 9 -44.2144 10 -44.2144 11 -42.1983 12 -42.1983 13 -42.1680 14 -42.3610 15 -42.0617 16 -42.0617 17 -99.0406 18 -99.0406 19 -98.7838 20 -98.7838 21 -97.0563 22 -97.0563 23 -96.9959 24 -96.9959 25 -98.2585 26 -97.9828 27 -98.1798 28 -98.1798 29 -98.4744 30 -97.6619 31 -97.9719 32 -97.9719 33 -78.2564 34 -78.2564 35 -78.4478 36 -78.4478 37 -78.4773 38 -78.4773 39 -78.6953 40 -78.6953 41 -78.4350 42 -78.4350 43 -78.4698 44 -78.4698 45 -78.9846 46 -78.9846 47 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0.431E+02 0.656E-10 0.196E+03 0.000E+00 0.221E-12 -.412E-11 -.430E+02 0.000E+00 -.196E+03 -.575E-01 -.286E-11 -.145E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.99311 8.02780 2.00063 0.073972 0.000000 -0.141385 4.60752 8.02780 4.11586 -0.019870 0.000000 0.024172 5.65518 12.99716 4.37508 -0.020629 0.001377 0.025017 5.65518 3.05844 4.37508 -0.020629 -0.001377 0.025017 0.04241 0.00000 4.24139 0.066372 0.000000 -0.026451 3.68005 0.00000 1.70860 -0.039810 0.000000 -0.062072 2.90541 5.02666 2.24498 -0.063974 -0.012459 -0.106728 2.90541 11.02894 2.24498 -0.063974 0.012459 -0.106728 8.95525 12.21301 3.31955 0.106317 -0.126500 -0.062040 8.95525 3.84259 3.31955 0.106317 0.126500 -0.062040 1.23985 12.08853 8.04684 -0.093697 0.020390 -0.075417 1.23985 3.96707 8.04684 -0.093697 -0.020390 -0.075417 8.36289 0.00000 8.18423 0.061612 0.000000 -0.091144 3.50656 8.02780 8.06928 0.016165 0.000000 -0.123144 5.97310 11.96056 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-0.063282 0.000000 0.172407 4.52167 0.00000 4.68164 -0.004088 0.000000 -0.027391 2.65726 0.00000 11.28817 0.174359 0.000000 0.197306 ----------------------------------------------------------------------------------- total drift: 0.028125 0.000000 0.108984 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.4757113903 eV energy without entropy= -679.4757113903 energy(sigma->0) = -679.47571139 d Force = 0.1915659E-01[ 0.140E-03, 0.382E-01] d Energy = 0.1897264E-01 0.184E-03 d Force =-0.7108563E+02[-0.711E+02,-0.711E+02] d Ewald =-0.7108564E+02 0.794E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2019565E-01 (-0.3978610E+00) number of electron 559.9999937 magnetization augmentation part 34.9419235 magnetization free energy = -0.669703173886E+03 energy without entropy= -0.669703173886E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.9681041E-02 (-0.1176050E-01) number of electron 559.9999937 magnetization augmentation part 34.9455541 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8860 0.8860 free energy = -0.669712854927E+03 energy without entropy= -0.669712854927E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7963636E-03 (-0.3524098E-03) number of electron 559.9999937 magnetization augmentation part 34.9438620 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3448 1.0063 1.6832 free energy = -0.669712058563E+03 energy without entropy= -0.669712058563E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2199828E-03 (-0.3198828E-03) number of electron 559.9999937 magnetization augmentation part 34.9432543 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2592 2.0076 0.8850 0.8850 free energy = -0.669711838581E+03 energy without entropy= -0.669711838581E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 37( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3823501E-04 (-0.4907146E-04) number of electron 559.9999937 magnetization augmentation part 34.9432543 magnetization free energy = -0.669711800346E+03 energy without entropy= -0.669711800346E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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0.00000 vdW -9.70569 -12.13727 -8.67255 0.00000 -0.00000 0.52732 ------------------------------------------------------------------------------------- Total 2.66303 -4.11891 3.51955 0.00000 0.00000 1.55531 in kB 1.10705 -1.71227 1.46311 0.00000 0.00000 0.64656 external pressure = 0.29 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: 0.117948 0.000000 0.179535 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.5048343402 eV energy without entropy= -679.5048343402 energy(sigma->0) = -679.50483434 d Force = 0.2895462E-01[ 0.241E-01, 0.338E-01] d Energy = 0.2912295E-01-0.168E-03 d Force = 0.5926504E+02[ 0.593E+02, 0.592E+02] d Ewald = 0.5926504E+02-0.136E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.029123 1 .order -0.028955 -0.033781 -0.024128 (g-gl).g = 0.187E+00 g.g = 0.175E+00 gl.gl = 0.180E+00 g(Force) = 0.175E+00 g(Stress)= 0.000E+00 ortho =-0.421E-03 gamma = 1.04098 trial = 0.19317 opt step = 0.67598 (harmonic = 0.67598) maximal distance =0.02079593 next E = -679.534819 (d E = -0.05911) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2624398E-01 (-0.2480879E+01) number of electron 559.9999919 magnetization augmentation part 34.9423416 magnetization free energy = -0.669685594604E+03 energy without entropy= -0.669685594604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6187509E-01 (-0.7461373E-01) number of electron 559.9999919 magnetization augmentation part 34.9522480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8886 0.8886 free energy = -0.669747469693E+03 energy without entropy= -0.669747469693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4975028E-02 (-0.2214270E-02) number of electron 559.9999919 magnetization augmentation part 34.9457390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3655 0.9969 1.7341 free energy = -0.669742494665E+03 energy without entropy= -0.669742494665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1281728E-02 (-0.2055084E-02) number of electron 559.9999919 magnetization augmentation part 34.9429375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2567 1.9976 0.8862 0.8862 free energy = -0.669741212937E+03 energy without entropy= -0.669741212937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2932846E-03 (-0.3299817E-03) number of electron 559.9999919 magnetization augmentation part 34.9441518 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3147 2.4259 0.8833 0.9748 0.9748 free energy = -0.669740919652E+03 energy without entropy= -0.669740919652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2765920E-04 (-0.1088221E-03) number of electron 559.9999919 magnetization augmentation part 34.9434861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3144 2.5894 0.9840 0.9840 1.0072 1.0072 free energy = -0.669740891993E+03 energy without entropy= -0.669740891993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 38( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.5066482E-05 (-0.7901631E-05) number of electron 559.9999919 magnetization augmentation part 34.9434861 magnetization free energy = -0.669740897060E+03 energy without entropy= -0.669740897060E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9066 2 -39.8251 3 -39.6602 4 -39.6602 5 -39.8968 6 -40.7400 7 -40.5145 8 -40.5145 9 -44.2531 10 -44.2531 11 -42.2003 12 -42.2003 13 -42.1756 14 -42.3388 15 -42.0780 16 -42.0780 17 -99.0371 18 -99.0371 19 -98.7927 20 -98.7927 21 -97.0278 22 -97.0278 23 -96.9992 24 -96.9992 25 -98.2918 26 -98.0176 27 -98.2104 28 -98.2104 29 -98.4686 30 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7.45896 14.03773 1.86766 -0.024839 0.134864 0.005478 7.23734 3.38833 1.11275 -0.096424 0.153691 -0.017329 7.23734 12.66727 1.11275 -0.096424 -0.153691 -0.017329 5.87245 0.00000 3.81904 -0.018393 0.000000 0.136132 1.20278 0.00000 11.90398 -0.102903 0.000000 0.231394 4.52090 0.00000 4.67511 0.166536 0.000000 0.003142 2.65764 0.00000 11.30897 0.026448 0.000000 0.164994 ----------------------------------------------------------------------------------- total drift: 0.116942 0.000000 0.009302 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.5345210887 eV energy without entropy= -679.5345210887 energy(sigma->0) = -679.53452109 d Force = 0.3002919E-01[-0.249E-03, 0.603E-01] d Energy = 0.2968675E-01 0.342E-03 d Force = 0.1482773E+03[ 0.148E+03, 0.148E+03] d Ewald = 0.1482773E+03-0.465E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1812517E-01 (-0.7214874E+00) number of electron 559.9999916 magnetization augmentation part 34.9430852 magnetization free energy = -0.669759017162E+03 energy without entropy= -0.669759017162E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1795351E-01 (-0.2200626E-01) number of electron 559.9999916 magnetization augmentation part 34.9477613 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8849 0.8849 free energy = -0.669776970671E+03 energy without entropy= -0.669776970671E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1257126E-02 (-0.6855339E-03) number of electron 559.9999916 magnetization augmentation part 34.9444742 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3663 1.0519 1.6808 free energy = -0.669775713545E+03 energy without entropy= -0.669775713545E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3582532E-03 (-0.5786784E-03) number of electron 559.9999916 magnetization augmentation part 34.9424920 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2817 2.0118 0.9166 0.9166 free energy = -0.669775355292E+03 energy without entropy= -0.669775355292E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8769799E-04 (-0.1082534E-03) number of electron 559.9999916 magnetization augmentation part 34.9433760 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3124 2.4487 0.9803 0.9803 0.8403 free energy = -0.669775267594E+03 energy without entropy= -0.669775267594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 39( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4329901E-05 (-0.3102603E-04) number of electron 559.9999916 magnetization augmentation part 34.9433760 magnetization free energy = -0.669775271924E+03 energy without entropy= -0.669775271924E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge 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2.32281 9.40559 -0.068833 0.101855 0.019565 6.10369 14.20306 9.09504 -0.057892 0.019923 0.034044 6.10369 1.85254 9.09504 -0.057892 -0.019923 0.034044 9.27359 10.41368 9.18372 -0.050695 0.098222 0.036479 9.27359 5.64192 9.18372 -0.050695 -0.098222 0.036479 1.17678 9.83664 8.98386 -0.011108 0.021437 -0.043443 1.17678 6.21896 8.98386 -0.011108 -0.021437 -0.043443 7.45524 2.01754 1.86316 -0.011207 -0.050100 0.020146 7.45524 14.03806 1.86316 -0.011207 0.050100 0.020146 7.23511 3.39660 1.11770 -0.076681 0.126254 0.043237 7.23511 12.65900 1.11770 -0.076681 -0.126254 0.043237 5.87211 0.00000 3.81894 0.021905 0.000000 0.019399 1.19847 0.00000 11.90812 0.018221 0.000000 0.009527 4.52275 0.00000 4.67271 0.059637 0.000000 -0.009023 2.65813 0.00000 11.31885 -0.056220 0.000000 0.124316 ----------------------------------------------------------------------------------- total drift: -0.023791 0.000000 -0.098233 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.5674029547 eV energy without entropy= -679.5674029547 energy(sigma->0) = -679.56740295 d Force = 0.3245452E-01[ 0.188E-01, 0.461E-01] d Energy = 0.3288187E-01-0.427E-03 d Force = 0.9402051E+02[ 0.940E+02, 0.940E+02] d Ewald = 0.9402054E+02-0.323E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.032882 1 .order -0.032455 -0.046143 -0.018766 (g-gl).g = 0.166E+00 g.g = 0.174E+00 gl.gl = 0.175E+00 g(Force) = 0.174E+00 g(Stress)= 0.000E+00 ortho =-0.515E-03 gamma = 0.94762 trial = 0.26616 opt step = 0.42487 (harmonic = 0.44860) maximal distance =0.01576796 next E = -679.573088 (d E = -0.03857) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1574874E-02 (-0.2567708E+00) number of electron 559.9999919 magnetization augmentation part 34.9425411 magnetization free energy = -0.669776842468E+03 energy without entropy= -0.669776842468E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6405528E-02 (-0.7882718E-02) number of electron 559.9999919 magnetization augmentation part 34.9454212 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8924 0.8924 free energy = -0.669783247997E+03 energy without entropy= -0.669783247997E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4597154E-03 (-0.2428188E-03) number of electron 559.9999919 magnetization augmentation part 34.9436187 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 1.0464 1.6903 free energy = -0.669782788281E+03 energy without entropy= -0.669782788281E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1365254E-03 (-0.1984047E-03) number of electron 559.9999919 magnetization augmentation part 34.9425203 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2857 2.0156 0.9207 0.9207 free energy = -0.669782651756E+03 energy without entropy= -0.669782651756E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 40( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2980859E-04 (-0.3735868E-04) number of electron 559.9999919 magnetization augmentation part 34.9425203 magnetization free energy = -0.669782621947E+03 energy without entropy= -0.669782621947E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9252 2 -39.8409 3 -39.6513 4 -39.6513 5 -39.8928 6 -40.7510 7 -40.5372 8 -40.5372 9 -44.2877 10 -44.2877 11 -42.1749 12 -42.1749 13 -42.1490 14 -42.3326 15 -42.0413 16 -42.0413 17 -99.0443 18 -99.0443 19 -98.7977 20 -98.7977 21 -97.0014 22 -97.0014 23 -96.9722 24 -96.9722 25 -98.3014 26 -98.0212 27 -98.2021 28 -98.2021 29 -98.4669 30 -97.6738 31 -98.0135 32 -98.0135 33 -78.2923 34 -78.2923 35 -78.5225 36 -78.5225 37 -78.4748 38 -78.4748 39 -78.6652 40 -78.6652 41 -78.4205 42 -78.4205 43 -78.4813 44 -78.4813 45 -78.9361 46 -78.9361 47 -78.3193 48 -78.3193 49 -79.1012 50 -80.2511 51 -80.2511 52 -78.7244 53 -78.7244 54 -79.0204 55 -79.0204 56 -79.9485 57 -79.9485 58 -76.7132 59 -76.7132 60 -76.7559 61 -76.7559 62 -76.7095 63 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300 2.2510 0.00000 301 2.2592 0.00000 302 2.3332 0.00000 303 2.3534 0.00000 304 2.4605 0.00000 305 2.5369 0.00000 306 2.6033 0.00000 307 2.6427 0.00000 308 2.7117 0.00000 309 2.8053 0.00000 310 2.8202 0.00000 311 2.8468 0.00000 312 2.8756 0.00000 313 2.9034 0.00000 314 2.9461 0.00000 315 2.9968 0.00000 316 2.9987 0.00000 317 3.0750 0.00000 318 3.1268 0.00000 319 3.1370 0.00000 320 3.1811 0.00000 321 3.2275 0.00000 322 3.2960 0.00000 323 3.3009 0.00000 324 3.3399 0.00000 325 3.3528 0.00000 326 3.4159 0.00000 327 3.4444 0.00000 328 3.5041 0.00000 329 3.5355 0.00000 330 3.5431 0.00000 331 3.6238 0.00000 332 3.6262 0.00000 333 3.6359 0.00000 334 3.6375 0.00000 335 3.7278 0.00000 336 3.7357 0.00000 337 3.7760 0.00000 338 3.7823 0.00000 339 3.8306 0.00000 340 3.8680 0.00000 341 3.8717 0.00000 342 3.9162 0.00000 343 3.9321 0.00000 344 3.9728 0.00000 345 3.9929 0.00000 346 3.9947 0.00000 347 4.0301 0.00000 348 4.0388 0.00000 349 4.0960 0.00000 350 4.0980 0.00000 351 4.1395 0.00000 352 4.2083 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----------------------------------------------------------------------------------- total drift: -0.058573 0.000000 -0.171899 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.5738384535 eV energy without entropy= -679.5738384535 energy(sigma->0) = -679.57383845 d Force = 0.6447710E-02[ 0.171E-02, 0.112E-01] d Energy = 0.6435499E-02 0.122E-04 d Force = 0.5608885E+02[ 0.561E+02, 0.561E+02] d Ewald = 0.5608886E+02-0.883E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1723157E-01 (-0.2580486E+00) number of electron 559.9999931 magnetization augmentation part 34.9400334 magnetization free energy = -0.669799883326E+03 energy without entropy= -0.669799883326E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6544184E-02 (-0.7583874E-02) number of electron 559.9999931 magnetization augmentation part 34.9415534 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9741 0.9741 free energy = -0.669806427511E+03 energy without entropy= -0.669806427511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5319338E-03 (-0.2226567E-03) number of electron 559.9999931 magnetization augmentation part 34.9411327 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5439 1.0353 2.0526 free energy = -0.669805895577E+03 energy without entropy= -0.669805895577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1620399E-03 (-0.1677217E-03) number of electron 559.9999931 magnetization augmentation part 34.9403262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4247 2.3323 0.9710 0.9710 free energy = -0.669805733537E+03 energy without entropy= -0.669805733537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 41( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5832801E-05 (-0.3738143E-04) number of electron 559.9999931 magnetization augmentation part 34.9403262 magnetization free energy = -0.669805727704E+03 energy without entropy= -0.669805727704E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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10.21780 6.84368 0.046768 -0.028424 0.001568 7.64259 5.83780 6.84368 0.046768 0.028424 0.001568 6.13177 9.70548 6.84699 0.027092 -0.034446 -0.014505 6.13177 6.35012 6.84699 0.027092 0.034446 -0.014505 0.80614 10.00466 3.89877 0.009125 -0.063991 0.011862 0.80614 6.05094 3.89877 0.009125 0.063991 0.011862 1.33107 11.11132 4.91434 0.006226 -0.061419 0.067824 1.33107 4.94428 4.91434 0.006226 0.061419 0.067824 5.44400 8.02780 9.80778 -0.021553 0.000000 0.016794 6.31108 8.02780 8.51142 -0.053669 0.000000 0.020664 6.23129 0.00000 6.29240 0.017250 0.000000 0.042436 1.03320 0.00000 9.65773 -0.021237 0.000000 -0.024187 5.73022 0.00000 7.77537 0.009406 0.000000 0.000920 1.53574 0.00000 8.18429 -0.024987 0.000000 0.009400 1.51553 2.61006 2.79307 0.045974 -0.000176 0.016742 1.51553 13.44554 2.79307 0.045974 0.000176 0.016742 0.58669 2.11254 1.64490 -0.045887 -0.012875 -0.035803 0.58669 13.94306 1.64490 -0.045887 0.012875 -0.035803 4.56700 13.72723 9.40593 -0.031441 -0.097383 -0.020432 4.56700 2.32837 9.40593 -0.031441 0.097383 -0.020432 6.09675 14.20077 9.10154 -0.002260 0.035766 0.055634 6.09675 1.85483 9.10154 -0.002260 -0.035766 0.055634 9.27568 10.42073 9.18797 -0.015239 0.084617 -0.004137 9.27568 5.63487 9.18797 -0.015239 -0.084617 -0.004137 1.17576 9.84027 8.98393 0.041849 -0.010644 -0.006740 1.17576 6.21533 8.98393 0.041849 0.010644 -0.006740 7.45129 2.01720 1.85885 -0.001927 0.048142 0.026727 7.45129 14.03840 1.85885 -0.001927 -0.048142 0.026727 7.23183 3.40688 1.12407 -0.067034 0.098898 0.081201 7.23183 12.64872 1.12407 -0.067034 -0.098898 0.081201 5.87241 0.00000 3.81810 0.043005 0.000000 -0.062763 1.19519 0.00000 11.91079 0.014523 0.000000 -0.015719 4.52464 0.00000 4.66995 -0.062378 0.000000 -0.024022 2.65712 0.00000 11.33068 -0.080112 0.000000 0.098993 ----------------------------------------------------------------------------------- total drift: 0.002097 0.000000 -0.198523 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.5956198099 eV energy without entropy= -679.5956198099 energy(sigma->0) = -679.59561981 d Force = 0.2177514E-01[ 0.165E-01, 0.270E-01] d Energy = 0.2178136E-01-0.622E-05 d Force = 0.6659759E+02[ 0.666E+02, 0.666E+02] d Ewald = 0.6659760E+02-0.949E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.021781 1 .order -0.021775 -0.027036 -0.016514 (g-gl).g = 0.710E-01 g.g = 0.864E-01 gl.gl = 0.174E+00 g(Force) = 0.864E-01 g(Stress)= 0.000E+00 ortho = 0.107E-01 gamma = 0.40836 trial = 0.29790 opt step = 0.76544 (harmonic = 0.76544) maximal distance =0.01526759 next E = -679.608572 (d E = -0.03473) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2456022E-03 (-0.6358903E+00) number of electron 559.9999953 magnetization augmentation part 34.9368625 magnetization free energy = -0.669805979139E+03 energy without entropy= -0.669805979139E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1603412E-01 (-0.1863243E-01) number of electron 559.9999953 magnetization augmentation part 34.9393274 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9803 0.9803 free energy = -0.669822013257E+03 energy without entropy= -0.669822013257E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1398624E-02 (-0.5441757E-03) number of electron 559.9999953 magnetization augmentation part 34.9382966 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5463 1.0310 2.0616 free energy = -0.669820614633E+03 energy without entropy= -0.669820614633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5409814E-03 (-0.4082171E-03) number of electron 559.9999953 magnetization augmentation part 34.9368718 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4008 2.2740 0.9642 0.9642 free energy = -0.669820073652E+03 energy without entropy= -0.669820073652E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 42( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2519007E-04 (-0.9265095E-04) number of electron 559.9999953 magnetization augmentation part 34.9368718 magnetization free energy = -0.669820048462E+03 energy without entropy= -0.669820048462E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9294 2 -39.8609 3 -39.6633 4 -39.6633 5 -39.9141 6 -40.7566 7 -40.5399 8 -40.5399 9 -44.2806 10 -44.2806 11 -42.2103 12 -42.2103 13 -42.1894 14 -42.3740 15 -42.0708 16 -42.0708 17 -99.0973 18 -99.0973 19 -98.8416 20 -98.8416 21 -97.0060 22 -97.0060 23 -96.9471 24 -96.9471 25 -98.3072 26 -98.0372 27 -98.2003 28 -98.2003 29 -98.4704 30 -97.6679 31 -98.0162 32 -98.0162 33 -78.3100 34 -78.3100 35 -78.5410 36 -78.5410 37 -78.5586 38 -78.5586 39 -78.7256 40 -78.7256 41 -78.4933 42 -78.4933 43 -78.5344 44 -78.5344 45 -78.9577 46 -78.9577 47 -78.3113 48 -78.3113 49 -79.1396 50 -80.2468 51 -80.2468 52 -78.7457 53 -78.7457 54 -79.0385 55 -79.0385 56 -79.9640 57 -79.9640 58 -76.7172 59 -76.7172 60 -76.7505 61 -76.7505 62 -76.7816 63 -76.7816 64 -76.9662 65 -76.9662 66 -76.9473 67 -76.9473 68 -76.7220 69 -76.7220 70 -76.0713 71 -76.0713 72 -76.0064 73 -76.0064 74 -78.6606 75 -78.4362 76 -77.9544 77 -80.2633 78 -80.2633 79 -78.0921 80 -78.0921 81 -78.2452 82 -78.2452 83 -80.6820 84 -80.6820 85 -79.6105 86 -78.2571 87 -43.2402 88 -42.8666 89 -43.1417 90 -43.1417 91 -43.5317 92 -43.5317 93 -42.5969 94 -42.5969 95 -42.3409 96 -42.3409 97 -42.8833 98 -42.8833 99 -42.7046 100 -42.7046 101 -43.6487 102 -43.6487 103 -42.5447 104 -42.5447 105 -42.4427 106 -42.6643 107 -42.1398 108 -40.9004 109 -42.3727 110 -42.2465 111 -43.2659 112 -43.2659 113 -43.5012 114 -43.5012 115 -41.9484 116 -41.9484 117 -41.0289 118 -41.0289 119 -41.9384 120 -41.9384 121 -41.1951 122 -41.1951 123 -43.7517 124 -43.7517 125 -44.5477 126 -44.5477 127 -43.1619 128 -42.1413 129 -43.5008 130 -42.3334 E-fermi : -2.5032 XC(G=0): -3.8984 alpha+bet : -3.0568 Fermi energy: -2.5031626155 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6426 2.00000 2 -33.4753 2.00000 3 -33.2660 2.00000 4 -33.2660 2.00000 5 -32.6337 2.00000 6 -32.5830 2.00000 7 -32.4058 2.00000 8 -32.4057 2.00000 9 -27.4737 2.00000 10 -27.4664 2.00000 11 -27.1549 2.00000 12 -27.1490 2.00000 13 -25.3915 2.00000 14 -25.3852 2.00000 15 -25.3747 2.00000 16 -25.3683 2.00000 17 -25.2706 2.00000 18 -25.2684 2.00000 19 -24.8525 2.00000 20 -24.8506 2.00000 21 -24.7779 2.00000 22 -24.7761 2.00000 23 -24.5194 2.00000 24 -24.5172 2.00000 25 -24.3128 2.00000 26 -23.8585 2.00000 27 -23.7640 2.00000 28 -23.7363 2.00000 29 -23.6420 2.00000 30 -23.6014 2.00000 31 -23.3789 2.00000 32 -23.3568 2.00000 33 -23.3446 2.00000 34 -23.3140 2.00000 35 -23.2664 2.00000 36 -23.1820 2.00000 37 -23.1419 2.00000 38 -23.1241 2.00000 39 -23.1017 2.00000 40 -23.0583 2.00000 41 -23.0543 2.00000 42 -22.9812 2.00000 43 -22.9807 2.00000 44 -22.8412 2.00000 45 -22.8386 2.00000 46 -22.8024 2.00000 47 -22.7955 2.00000 48 -22.7145 2.00000 49 -22.6956 2.00000 50 -22.5241 2.00000 51 -21.3277 2.00000 52 -21.3225 2.00000 53 -21.3025 2.00000 54 -21.2875 2.00000 55 -21.1836 2.00000 56 -21.1783 2.00000 57 -21.1663 2.00000 58 -21.1577 2.00000 59 -21.1214 2.00000 60 -21.1082 2.00000 61 -21.1044 2.00000 62 -21.0846 2.00000 63 -18.0774 2.00000 64 -17.9251 2.00000 65 -17.8557 2.00000 66 -17.8521 2.00000 67 -17.7184 2.00000 68 -17.6887 2.00000 69 -17.6728 2.00000 70 -17.3577 2.00000 71 -17.1116 2.00000 72 -17.0905 2.00000 73 -16.9903 2.00000 74 -16.9828 2.00000 75 -16.9411 2.00000 76 -16.8234 2.00000 77 -16.7884 2.00000 78 -16.7755 2.00000 79 -16.7753 2.00000 80 -16.7085 2.00000 81 -16.6758 2.00000 82 -16.6702 2.00000 83 -16.1593 2.00000 84 -16.1564 2.00000 85 -16.1091 2.00000 86 -16.0809 2.00000 87 -16.0781 2.00000 88 -16.0549 2.00000 89 -15.9494 2.00000 90 -15.9465 2.00000 91 -15.9444 2.00000 92 -15.9337 2.00000 93 -15.9008 2.00000 94 -15.8991 2.00000 95 -13.4878 2.00000 96 -13.3785 2.00000 97 -13.1914 2.00000 98 -13.1633 2.00000 99 -13.0447 2.00000 100 -12.9417 2.00000 101 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300 2.2378 0.00000 301 2.2455 0.00000 302 2.2999 0.00000 303 2.3379 0.00000 304 2.4438 0.00000 305 2.5153 0.00000 306 2.5951 0.00000 307 2.6351 0.00000 308 2.6784 0.00000 309 2.7771 0.00000 310 2.7955 0.00000 311 2.8025 0.00000 312 2.8623 0.00000 313 2.8774 0.00000 314 2.9394 0.00000 315 2.9767 0.00000 316 2.9853 0.00000 317 3.0474 0.00000 318 3.1036 0.00000 319 3.1128 0.00000 320 3.1613 0.00000 321 3.1869 0.00000 322 3.2724 0.00000 323 3.2787 0.00000 324 3.3128 0.00000 325 3.3204 0.00000 326 3.4051 0.00000 327 3.4454 0.00000 328 3.4835 0.00000 329 3.5109 0.00000 330 3.5167 0.00000 331 3.5909 0.00000 332 3.5968 0.00000 333 3.6057 0.00000 334 3.6113 0.00000 335 3.7013 0.00000 336 3.7074 0.00000 337 3.7491 0.00000 338 3.7606 0.00000 339 3.8059 0.00000 340 3.8392 0.00000 341 3.8441 0.00000 342 3.8756 0.00000 343 3.9223 0.00000 344 3.9426 0.00000 345 3.9584 0.00000 346 3.9765 0.00000 347 4.0031 0.00000 348 4.0059 0.00000 349 4.0449 0.00000 350 4.0602 0.00000 351 4.1237 0.00000 352 4.1671 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.6426 2.00000 2 -33.4753 2.00000 3 -33.2660 2.00000 4 -33.2660 2.00000 5 -32.6337 2.00000 6 -32.5830 2.00000 7 -32.4058 2.00000 8 -32.4057 2.00000 9 -27.4736 2.00000 10 -27.4663 2.00000 11 -27.1551 2.00000 12 -27.1492 2.00000 13 -25.3841 2.00000 14 -25.3821 2.00000 15 -25.3783 2.00000 16 -25.3753 2.00000 17 -25.2706 2.00000 18 -25.2684 2.00000 19 -24.8526 2.00000 20 -24.8507 2.00000 21 -24.7782 2.00000 22 -24.7764 2.00000 23 -24.5187 2.00000 24 -24.5166 2.00000 25 -24.3128 2.00000 26 -23.8583 2.00000 27 -23.7632 2.00000 28 -23.7355 2.00000 29 -23.6461 2.00000 30 -23.6051 2.00000 31 -23.3730 2.00000 32 -23.3583 2.00000 33 -23.3405 2.00000 34 -23.3126 2.00000 35 -23.2645 2.00000 36 -23.1831 2.00000 37 -23.1435 2.00000 38 -23.1260 2.00000 39 -23.0997 2.00000 40 -23.0581 2.00000 41 -23.0544 2.00000 42 -22.9826 2.00000 43 -22.9819 2.00000 44 -22.8424 2.00000 45 -22.8395 2.00000 46 -22.8014 2.00000 47 -22.7942 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0.123573 0.049452 0.074397 0.58204 2.11578 1.64391 -0.034317 -0.040085 -0.046415 0.58204 13.93982 1.64391 -0.034317 0.040085 -0.046415 4.56250 13.72214 9.40605 -0.008808 -0.091221 -0.041216 4.56250 2.33346 9.40605 -0.008808 0.091221 -0.041216 6.09183 14.19964 9.10654 0.019964 0.040439 0.070641 6.09183 1.85596 9.10654 0.019964 -0.040439 0.070641 9.27636 10.42680 9.19132 0.052141 0.059745 -0.068099 9.27636 5.62880 9.19132 0.052141 -0.059745 -0.068099 1.17526 9.84286 8.98357 0.087098 -0.042075 0.032232 1.17526 6.21274 8.98357 0.087098 0.042075 0.032232 7.44856 2.01699 1.85629 0.000704 0.122088 0.020761 7.44856 14.03861 1.85629 0.000704 -0.122088 0.020761 7.22877 3.41528 1.12943 -0.069253 0.081815 0.082912 7.22877 12.64032 1.12943 -0.069253 -0.081815 0.082912 5.87320 0.00000 3.81689 0.039155 0.000000 -0.083341 1.19407 0.00000 11.91110 -0.102288 0.000000 0.146558 4.52588 0.00000 4.66787 -0.154420 0.000000 -0.038853 2.65508 0.00000 11.34000 -0.039503 0.000000 0.097046 ----------------------------------------------------------------------------------- total drift: 0.014212 0.000000 0.003755 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.6078537269 eV energy without entropy= -679.6078537269 energy(sigma->0) = -679.60785373 d Force = 0.1267801E-01[-0.561E-03, 0.259E-01] d Energy = 0.1223392E-01 0.444E-03 d Force = 0.1045058E+03[ 0.104E+03, 0.105E+03] d Ewald = 0.1045059E+03-0.234E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1279550E-01 (-0.1045738E+00) number of electron 559.9999962 magnetization augmentation part 34.9387347 magnetization free energy = -0.669832869156E+03 energy without entropy= -0.669832869156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2622363E-02 (-0.2886368E-02) number of electron 559.9999962 magnetization augmentation part 34.9376462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 0.9444 free energy = -0.669835491518E+03 energy without entropy= -0.669835491518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 43( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9646891E-04 (-0.6555765E-04) number of electron 559.9999962 magnetization augmentation part 34.9376462 magnetization free energy = -0.669835395049E+03 energy without entropy= -0.669835395049E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9295 2 -39.8641 3 -39.6662 4 -39.6662 5 -39.9182 6 -40.7571 7 -40.5408 8 -40.5408 9 -44.2780 10 -44.2780 11 -42.2129 12 -42.2129 13 -42.1941 14 -42.3754 15 -42.0743 16 -42.0743 17 -99.1009 18 -99.1009 19 -98.8418 20 -98.8418 21 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3.4049 0.00000 327 3.4429 0.00000 328 3.4847 0.00000 329 3.5089 0.00000 330 3.5159 0.00000 331 3.5933 0.00000 332 3.5983 0.00000 333 3.6102 0.00000 334 3.6114 0.00000 335 3.7003 0.00000 336 3.7051 0.00000 337 3.7497 0.00000 338 3.7604 0.00000 339 3.8028 0.00000 340 3.8386 0.00000 341 3.8441 0.00000 342 3.8779 0.00000 343 3.9224 0.00000 344 3.9428 0.00000 345 3.9567 0.00000 346 3.9782 0.00000 347 3.9976 0.00000 348 4.0087 0.00000 349 4.0463 0.00000 350 4.0584 0.00000 351 4.1221 0.00000 352 4.1635 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.6425 2.00000 2 -33.4758 2.00000 3 -33.2669 2.00000 4 -33.2669 2.00000 5 -32.6378 2.00000 6 -32.5861 2.00000 7 -32.4086 2.00000 8 -32.4085 2.00000 9 -27.4785 2.00000 10 -27.4712 2.00000 11 -27.1537 2.00000 12 -27.1478 2.00000 13 -25.3901 2.00000 14 -25.3844 2.00000 15 -25.3829 2.00000 16 -25.3789 2.00000 17 -25.2673 2.00000 18 -25.2651 2.00000 19 -24.8513 2.00000 20 -24.8494 2.00000 21 -24.7736 2.00000 22 -24.7718 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0.094210 -0.019523 7.68900 1.54162 9.30977 -0.003465 -0.094210 -0.019523 2.79796 9.52928 9.20532 -0.019112 -0.207744 -0.089956 2.79796 6.52632 9.20532 -0.019112 0.207744 -0.089956 4.88692 10.76351 9.33340 0.264512 0.021113 -0.031797 4.88692 5.29209 9.33340 0.264512 -0.021113 -0.031797 8.40941 13.28346 11.29605 0.086491 -0.051299 -0.228232 8.40941 2.77214 11.29605 0.086491 0.051299 -0.228232 3.40264 10.70389 11.26729 -0.024835 0.024741 -0.098179 3.40264 5.35171 11.26729 -0.024835 -0.024741 -0.098179 5.39279 8.02780 8.83841 -0.032807 0.000000 -0.038096 6.53187 0.00000 7.22887 0.014469 0.000000 0.129139 0.71729 0.00000 8.70836 0.090724 0.000000 0.113315 0.78711 2.93991 2.16401 -0.139183 0.103249 -0.088486 0.78711 13.11569 2.16401 -0.139183 -0.103249 -0.088486 5.24269 13.81385 8.71490 -0.069350 0.006604 0.029212 5.24269 2.24175 8.71490 -0.069350 -0.006604 0.029212 0.37511 10.25556 8.52804 -0.171608 0.040560 0.028909 0.37511 5.80004 8.52804 -0.171608 -0.040560 0.028909 7.55237 3.00730 1.95241 -0.016689 -0.069120 -0.018038 7.55237 13.04830 1.95241 -0.016689 0.069120 -0.018038 5.49801 0.00000 4.73231 0.114024 0.000000 0.072404 1.71745 0.00000 11.09911 0.056732 0.000000 -0.067641 1.56896 8.02780 5.99722 -0.081876 0.000000 -0.016953 0.81866 8.02780 7.37947 -0.029164 0.000000 -0.038054 6.90913 10.52546 2.86902 -0.034926 0.011384 0.024987 6.90913 5.53014 2.86902 -0.034926 -0.011384 0.024987 7.73346 9.92102 4.13784 -0.038100 -0.068251 0.049557 7.73346 6.13458 4.13784 -0.038100 0.068251 0.049557 2.49402 13.72043 6.38153 0.017431 0.027460 -0.063786 2.49402 2.33517 6.38153 0.017431 -0.027460 -0.063786 1.16776 14.31790 6.99753 -0.019630 0.068867 -0.050305 1.16776 1.73770 6.99753 -0.019630 -0.068867 -0.050305 7.64759 10.21553 6.84386 -0.044292 -0.031028 0.050112 7.64759 5.84007 6.84386 -0.044292 0.031028 0.050112 6.13446 9.70317 6.84434 0.046555 -0.021362 -0.009457 6.13446 6.35243 6.84434 0.046555 0.021362 -0.009457 0.80136 10.00346 3.89520 0.014576 -0.048299 0.014052 0.80136 6.05214 3.89520 0.014576 0.048299 0.014052 1.32886 11.10391 4.91727 0.019806 -0.048949 0.067106 1.32886 4.95169 4.91727 0.019806 0.048949 0.067106 5.44142 8.02780 9.80815 -0.031866 0.000000 0.067159 6.30502 8.02780 8.51226 -0.003256 0.000000 -0.001880 6.23313 0.00000 6.29503 -0.027259 0.000000 -0.038846 1.03581 0.00000 9.66247 -0.038802 0.000000 -0.083065 5.72861 0.00000 7.77784 0.032813 0.000000 -0.031562 1.53273 0.00000 8.18440 -0.028505 0.000000 0.023011 1.51576 2.61364 2.78645 0.119430 -0.051941 0.070568 1.51576 13.44196 2.78645 0.119430 0.051941 0.070568 0.58011 2.11684 1.64333 -0.028129 -0.037633 -0.042292 0.58011 13.93876 1.64333 -0.028129 0.037633 -0.042292 4.56075 13.71979 9.40591 -0.015523 -0.089736 -0.031067 4.56075 2.33581 9.40591 -0.015523 0.089736 -0.031067 6.09004 14.19939 9.10877 0.017137 0.037686 0.070114 6.09004 1.85621 9.10877 0.017137 -0.037686 0.070114 9.27686 10.42939 9.19229 0.043564 0.057466 -0.057940 9.27686 5.62621 9.19229 0.043564 -0.057466 -0.057940 1.17546 9.84365 8.98358 0.076096 -0.039941 0.030759 1.17546 6.21195 8.98358 0.076096 0.039941 0.030759 7.44752 2.01746 1.85540 -0.002181 0.117792 0.013757 7.44752 14.03814 1.85540 -0.002181 -0.117792 0.013757 7.22729 3.41885 1.13185 -0.070701 0.072352 0.083131 7.22729 12.63675 1.13185 -0.070701 -0.072352 0.083131 5.87368 0.00000 3.81604 0.033611 0.000000 -0.072074 1.19319 0.00000 11.91188 -0.114481 0.000000 0.159336 4.52565 0.00000 4.66690 -0.129554 0.000000 -0.036722 2.65413 0.00000 11.34400 -0.007904 0.000000 0.099179 ----------------------------------------------------------------------------------- total drift: 0.007441 0.000000 -0.072499 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.6209813446 eV energy without entropy= -679.6209813446 energy(sigma->0) = -679.62098134 d Force = 0.1302858E-01[ 0.119E-01, 0.142E-01] d Energy = 0.1312762E-01-0.990E-04 d Force = 0.4315830E+02[ 0.432E+02, 0.432E+02] d Ewald = 0.4315830E+02-0.169E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013128 1 .order -0.013029 -0.014179 -0.011878 (g-gl).g = 0.164E+00 g.g = 0.153E+00 gl.gl = 0.864E-01 g(Force) = 0.153E+00 g(Stress)= 0.000E+00 ortho =-0.120E-02 gamma = 1.89488 trial = 0.09404 opt step = 0.37616 (harmonic = 0.57933) maximal distance =0.01597832 next E = -679.651529 (d E = -0.04368) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1296620E-01 (-0.9361762E+00) number of electron 559.9999987 magnetization augmentation part 34.9399508 magnetization free energy = -0.669848457714E+03 energy without entropy= -0.669848457714E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2219701E-01 (-0.2487660E-01) number of electron 559.9999987 magnetization augmentation part 34.9371419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9342 0.9342 free energy = -0.669870654722E+03 energy without entropy= -0.669870654722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1113377E-02 (-0.6031901E-03) number of electron 559.9999987 magnetization augmentation part 34.9378459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3981 1.0574 1.7389 free energy = -0.669869541345E+03 energy without entropy= -0.669869541345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4014523E-03 (-0.4244457E-03) number of electron 559.9999987 magnetization augmentation part 34.9388738 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2792 2.0449 1.0245 0.7684 free energy = -0.669869139893E+03 energy without entropy= -0.669869139893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 44( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8047427E-05 (-0.7466363E-04) number of electron 559.9999987 magnetization augmentation part 34.9388738 magnetization free energy = -0.669869147940E+03 energy without entropy= -0.669869147940E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9232 2 -39.8725 3 -39.6751 4 -39.6751 5 -39.9299 6 -40.7572 7 -40.5416 8 -40.5416 9 -44.2588 10 -44.2588 11 -42.2141 12 -42.2141 13 -42.2055 14 -42.3708 15 -42.0842 16 -42.0842 17 -99.1151 18 -99.1151 19 -98.8504 20 -98.8504 21 -97.0123 22 -97.0123 23 -96.9470 24 -96.9470 25 -98.3034 26 -98.0486 27 -98.2111 28 -98.2111 29 -98.4601 30 -97.6605 31 -98.0168 32 -98.0168 33 -78.3257 34 -78.3257 35 -78.5627 36 -78.5627 37 -78.5775 38 -78.5775 39 -78.7339 40 -78.7339 41 -78.4750 42 -78.4750 43 -78.5384 44 -78.5384 45 -78.9849 46 -78.9849 47 -78.3453 48 -78.3453 49 -79.1479 50 -80.2277 51 -80.2277 52 -78.7450 53 -78.7450 54 -79.0373 55 -79.0373 56 -79.9590 57 -79.9590 58 -76.7160 59 -76.7160 60 -76.7528 61 -76.7528 62 -76.7609 63 -76.7609 64 -76.9763 65 -76.9763 66 -76.9431 67 -76.9431 68 -76.7023 69 -76.7023 70 -76.1044 71 -76.1044 72 -76.0430 73 -76.0430 74 -78.6491 75 -78.4539 76 -77.9633 77 -80.2509 78 -80.2509 79 -78.1117 80 -78.1117 81 -78.2372 82 -78.2372 83 -80.6638 84 -80.6638 85 -79.6132 86 -78.2602 87 -43.2439 88 -42.8795 89 -43.1169 90 -43.1169 91 -43.4993 92 -43.4993 93 -42.5834 94 -42.5834 95 -42.3179 96 -42.3179 97 -42.8880 98 -42.8880 99 -42.6900 100 -42.6900 101 -43.6424 102 -43.6424 103 -42.5300 104 -42.5300 105 -42.4265 106 -42.6737 107 -42.1582 108 -40.9202 109 -42.4022 110 -42.2608 111 -43.2543 112 -43.2543 113 -43.4920 114 -43.4920 115 -41.9693 116 -41.9693 117 -41.0555 118 -41.0555 119 -41.9422 120 -41.9422 121 -41.1755 122 -41.1755 123 -43.7483 124 -43.7483 125 -44.5209 126 -44.5209 127 -43.1427 128 -42.1615 129 -43.4797 130 -42.3654 E-fermi : -2.5115 XC(G=0): -3.9005 alpha+bet : -3.0568 Fermi energy: -2.5114992184 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6359 2.00000 2 -33.4755 2.00000 3 -33.2672 2.00000 4 -33.2671 2.00000 5 -32.6490 2.00000 6 -32.5943 2.00000 7 -32.4172 2.00000 8 -32.4171 2.00000 9 -27.4932 2.00000 10 -27.4860 2.00000 11 -27.1507 2.00000 12 -27.1450 2.00000 13 -25.4061 2.00000 14 -25.3992 2.00000 15 -25.3830 2.00000 16 -25.3773 2.00000 17 -25.2496 2.00000 18 -25.2474 2.00000 19 -24.8378 2.00000 20 -24.8358 2.00000 21 -24.7523 2.00000 22 -24.7503 2.00000 23 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171 -7.5456 2.00000 172 -7.5350 2.00000 173 -7.5163 2.00000 174 -7.4337 2.00000 175 -7.4316 2.00000 176 -7.4034 2.00000 177 -7.3572 2.00000 178 -7.3243 2.00000 179 -7.3228 2.00000 180 -7.2708 2.00000 181 -7.2649 2.00000 182 -7.2306 2.00000 183 -7.2287 2.00000 184 -7.2030 2.00000 185 -7.1477 2.00000 186 -7.0585 2.00000 187 -6.9923 2.00000 188 -6.9666 2.00000 189 -6.9476 2.00000 190 -6.9249 2.00000 191 -6.8994 2.00000 192 -6.8124 2.00000 193 -6.7804 2.00000 194 -6.7420 2.00000 195 -6.7138 2.00000 196 -6.7057 2.00000 197 -6.6882 2.00000 198 -6.6472 2.00000 199 -6.5221 2.00000 200 -6.3686 2.00000 201 -6.3556 2.00000 202 -6.2385 2.00000 203 -6.2363 2.00000 204 -6.2131 2.00000 205 -6.2101 2.00000 206 -6.2085 2.00000 207 -6.1625 2.00000 208 -6.1005 2.00000 209 -6.0843 2.00000 210 -6.0566 2.00000 211 -6.0416 2.00000 212 -6.0345 2.00000 213 -6.0140 2.00000 214 -6.0045 2.00000 215 -5.9565 2.00000 216 -5.9441 2.00000 217 -5.9193 2.00000 218 -5.9145 2.00000 219 -5.8912 2.00000 220 -5.8838 2.00000 221 -5.8570 2.00000 222 -5.8361 2.00000 223 -5.7679 2.00000 224 -5.7168 2.00000 225 -5.6913 2.00000 226 -5.6832 2.00000 227 -5.6449 2.00000 228 -5.6437 2.00000 229 -5.6001 2.00000 230 -5.5865 2.00000 231 -5.5846 2.00000 232 -5.5593 2.00000 233 -5.5577 2.00000 234 -5.5331 2.00000 235 -5.4400 2.00000 236 -5.3552 2.00000 237 -5.3146 2.00000 238 -5.2967 2.00000 239 -5.2826 2.00000 240 -5.2089 2.00000 241 -5.2006 2.00000 242 -5.1756 2.00000 243 -5.1523 2.00000 244 -5.0971 2.00000 245 -5.0646 2.00000 246 -5.0638 2.00000 247 -5.0328 2.00000 248 -5.0037 2.00000 249 -4.9985 2.00000 250 -4.9909 2.00000 251 -4.9551 2.00000 252 -4.9528 2.00000 253 -4.9416 2.00000 254 -4.9033 2.00000 255 -4.9015 2.00000 256 -4.8887 2.00000 257 -4.8584 2.00000 258 -4.8317 2.00000 259 -4.8085 2.00000 260 -4.7847 2.00000 261 -4.7803 2.00000 262 -4.7319 2.00000 263 -4.7053 2.00000 264 -4.6809 2.00000 265 -4.6035 2.00000 266 -4.5823 2.00000 267 -4.4910 2.00000 268 -4.4076 2.00000 269 -3.7056 2.00000 270 -3.5589 2.00000 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2.88629 11.02935 2.21566 0.008832 -0.017546 -0.016894 8.96715 12.21321 3.34117 0.028101 -0.073326 -0.109994 8.96715 3.84239 3.34117 0.028101 0.073326 -0.109994 1.23766 12.09911 8.03187 0.064266 0.000063 0.054258 1.23766 3.95649 8.03187 0.064266 -0.000063 0.054258 8.37008 0.00000 8.19220 -0.053966 0.000000 0.110561 3.49573 8.02780 8.04733 -0.061372 0.000000 0.096580 5.97340 11.94075 8.17628 0.034091 -0.006634 0.105895 5.97340 4.11485 8.17628 0.034091 0.006634 0.105895 8.45194 13.38254 6.13261 0.130089 -0.007696 -0.108743 8.45194 2.67306 6.13261 0.130089 0.007696 -0.108743 3.72802 10.77535 5.99698 0.097672 0.072805 -0.139871 3.72802 5.28025 5.99698 0.097672 -0.072805 -0.139871 8.38632 13.25648 9.85795 -0.107109 -0.095241 0.025371 8.38632 2.79912 9.85795 -0.107109 0.095241 0.025371 3.48602 10.75115 9.83209 -0.079240 0.035502 0.001958 3.48602 5.30445 9.83209 -0.079240 -0.035502 0.001958 1.46233 8.02780 2.94488 -0.047527 0.000000 -0.062245 7.66418 8.02780 5.03946 0.011291 0.000000 -0.171659 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1.17606 9.84604 8.98361 0.040744 -0.032261 0.020778 1.17606 6.20956 8.98361 0.040744 0.032261 0.020778 7.44440 2.01888 1.85276 -0.012818 0.104753 -0.010991 7.44440 14.03672 1.85276 -0.012818 -0.104753 -0.010991 7.22285 3.42956 1.13911 -0.075710 0.044832 0.086860 7.22285 12.62604 1.13911 -0.075710 -0.044832 0.086860 5.87511 0.00000 3.81352 0.016206 0.000000 -0.040548 1.19052 0.00000 11.91422 -0.154288 0.000000 0.197372 4.52496 0.00000 4.66400 -0.049289 0.000000 -0.033070 2.65127 0.00000 11.35598 0.087652 0.000000 0.109781 ----------------------------------------------------------------------------------- total drift: 0.056043 0.000000 0.084022 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.6480489584 eV energy without entropy= -679.6480489584 energy(sigma->0) = -679.64804896 d Force = 0.2709665E-01[ 0.186E-01, 0.356E-01] d Energy = 0.2706761E-01 0.290E-04 d Force = 0.1295636E+03[ 0.130E+03, 0.129E+03] d Ewald = 0.1295637E+03-0.875E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7215391E-01 (-0.3765812E+01) number of electron 560.0000031 magnetization augmentation part 34.9428415 magnetization free energy = -0.669796985982E+03 energy without entropy= -0.669796985982E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9237254E-01 (-0.1026451E+00) number of electron 560.0000031 magnetization augmentation part 34.9378810 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9263 0.9263 free energy = -0.669889358521E+03 energy without entropy= -0.669889358521E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4935872E-02 (-0.2384153E-02) number of electron 560.0000031 magnetization augmentation part 34.9367302 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 1.0566 1.7425 free energy = -0.669884422649E+03 energy without entropy= -0.669884422649E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1837264E-02 (-0.1768398E-02) number of electron 560.0000031 magnetization augmentation part 34.9380432 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 1.9923 1.0370 0.7720 free energy = -0.669882585386E+03 energy without entropy= -0.669882585386E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3734659E-04 (-0.3036744E-03) number of electron 560.0000031 magnetization augmentation part 34.9373764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2715 2.3053 0.8281 0.9763 0.9763 free energy = -0.669882548039E+03 energy without entropy= -0.669882548039E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 45( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9956369E-05 (-0.9175547E-04) number of electron 560.0000031 magnetization augmentation part 34.9373764 magnetization free energy = -0.669882557996E+03 energy without entropy= -0.669882557996E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9090 2 -39.8846 3 -39.6885 4 -39.6885 5 -39.9476 6 -40.7550 7 -40.5405 8 -40.5405 9 -44.2183 10 -44.2183 11 -42.2126 12 -42.2126 13 -42.2222 14 -42.3583 15 -42.0985 16 -42.0985 17 -99.1373 18 -99.1373 19 -98.8595 20 -98.8595 21 -97.0192 22 -97.0192 23 -96.9434 24 -96.9434 25 -98.2916 26 -98.0576 27 -98.2211 28 -98.2211 29 -98.4402 30 -97.6448 31 -98.0142 32 -98.0142 33 -78.3445 34 -78.3445 35 -78.5845 36 -78.5845 37 -78.5989 38 -78.5989 39 -78.7453 40 -78.7453 41 -78.4387 42 -78.4387 43 -78.5317 44 -78.5317 45 -79.0159 46 -79.0159 47 -78.3981 48 -78.3981 49 -79.1487 50 -80.1939 51 -80.1939 52 -78.7356 53 -78.7356 54 -79.0256 55 -79.0256 56 -79.9426 57 -79.9426 58 -76.7136 59 -76.7136 60 -76.7522 61 -76.7522 62 -76.7353 63 -76.7353 64 -76.9788 65 -76.9788 66 -76.9394 67 -76.9394 68 -76.6729 69 -76.6729 70 -76.1540 71 -76.1540 72 -76.0876 73 -76.0876 74 -78.6278 75 -78.4713 76 -77.9691 77 -80.2315 78 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----------------------------------------------------------------------------------- 7.97912 8.02780 1.91071 0.032944 0.000000 -0.091266 4.58871 8.02780 4.10253 -0.009329 0.000000 0.034679 5.65585 13.02126 4.38814 -0.002946 -0.007314 0.035377 5.65585 3.03434 4.38814 -0.002946 0.007314 0.035377 0.08445 0.00000 4.23867 0.024070 0.000000 0.037845 3.67293 0.00000 1.63966 -0.075608 0.000000 -0.023250 2.88134 5.02672 2.20684 0.008676 0.023053 -0.014271 2.88134 11.02888 2.20684 0.008676 -0.023053 -0.014271 8.96826 12.21928 3.34970 0.103428 -0.256727 -0.286059 8.96826 3.83632 3.34970 0.103428 0.256727 -0.286059 1.23967 12.09999 8.03158 0.059626 0.028493 0.035257 1.23967 3.95561 8.03158 0.059626 -0.028493 0.035257 8.37121 0.00000 8.19779 -0.075046 0.000000 0.127570 3.49051 8.02780 8.04575 -0.055255 0.000000 0.076866 5.97757 11.94008 8.18172 0.003782 -0.070318 0.113085 5.97757 4.11552 8.18172 0.003782 0.070318 0.113085 8.45405 13.38191 6.13498 0.110248 0.145337 -0.057174 8.45405 2.67369 6.13498 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6.61423 0.107015 0.069130 -0.169943 7.09173 2.91414 6.61423 0.107015 -0.069130 -0.169943 9.03647 14.66706 6.62239 -0.165285 -0.161479 -0.175198 9.03647 1.38854 6.62239 -0.165285 0.161479 -0.175198 4.14609 9.44524 6.53861 -0.011423 0.120410 -0.217957 4.14609 6.61036 6.53861 -0.011423 -0.120410 -0.217957 2.27405 11.04028 6.24351 0.169343 -0.012064 -0.167526 2.27405 5.01532 6.24351 0.169343 0.012064 -0.167526 8.38578 13.53967 4.59525 -0.108067 0.332424 0.541746 8.38578 2.51593 4.59525 -0.108067 -0.332424 0.541746 3.99099 10.74095 4.50975 -0.122626 0.076997 0.323446 3.99099 5.31465 4.50975 -0.122626 -0.076997 0.323446 1.67453 8.02780 6.95714 0.031659 0.000000 -0.048522 7.68847 10.68823 3.50445 -0.119926 -0.069753 -0.094250 7.68847 5.36737 3.50445 -0.119926 0.069753 -0.094250 2.03859 13.89581 7.21196 -0.100166 -0.016754 -0.131176 2.03859 2.15979 7.21196 -0.100166 0.016754 -0.131176 6.81639 10.21030 7.33275 0.003979 -0.045070 -0.048136 6.81639 5.84530 7.33275 0.003979 0.045070 -0.048136 0.83307 10.97228 4.03705 0.014146 -0.090974 0.042472 0.83307 5.08332 4.03705 0.014146 0.090974 0.042472 2.79487 11.94572 9.23372 0.051700 0.040909 0.006903 2.79487 4.10988 9.23372 0.051700 -0.040909 0.006903 7.61189 12.07476 9.31512 0.222028 0.210106 0.144656 7.61189 3.98084 9.31512 0.222028 -0.210106 0.144656 0.14305 13.22057 9.23857 -0.105638 -0.044264 -0.033816 0.14305 2.83503 9.23857 -0.105638 0.044264 -0.033816 7.69401 14.51365 9.32588 -0.047286 0.069548 -0.007942 7.69401 1.54195 9.32588 -0.047286 -0.069548 -0.007942 2.79838 9.52628 9.20511 -0.078830 -0.165754 -0.076463 2.79838 6.52932 9.20511 -0.078830 0.165754 -0.076463 4.89124 10.75496 9.34800 0.221802 0.119438 -0.121487 4.89124 5.30064 9.34800 0.221802 -0.119438 -0.121487 8.43595 13.27242 11.29535 -0.020605 -0.021342 0.403268 8.43595 2.78318 11.29535 -0.020605 0.021342 0.403268 3.40361 10.70600 11.25421 -0.160520 -0.007273 0.873870 3.40361 5.34960 11.25421 -0.160520 0.007273 0.873870 5.38059 8.02780 8.84038 -0.148841 0.000000 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0.023244 0.56275 2.12634 1.63805 0.025801 -0.016171 -0.014738 0.56275 13.92926 1.63805 0.025801 0.016171 -0.014738 4.54497 13.69862 9.40464 -0.080340 -0.080296 0.044985 4.54497 2.35698 9.40464 -0.080340 0.080296 0.044985 6.07397 14.19714 9.12881 -0.035957 0.002991 0.050685 6.07397 1.85846 9.12881 -0.035957 -0.002991 0.050685 9.28133 10.45267 9.20101 -0.029230 0.042736 0.027038 9.28133 5.60293 9.20101 -0.029230 -0.042736 0.027038 1.17728 9.85080 8.98366 -0.029283 -0.016719 0.002654 1.17728 6.20480 8.98366 -0.029283 0.016719 0.002654 7.43818 2.02171 1.84747 -0.031950 0.081086 -0.057773 7.43818 14.03389 1.84747 -0.031950 -0.081086 -0.057773 7.21397 3.45098 1.15364 -0.075304 -0.021745 0.109580 7.21397 12.60462 1.15364 -0.075304 0.021745 0.109580 5.87798 0.00000 3.80847 -0.015279 0.000000 0.023134 1.18519 0.00000 11.91891 -0.231653 0.000000 0.272587 4.52359 0.00000 4.65818 0.106250 0.000000 -0.023020 2.64554 0.00000 11.37995 0.277682 0.000000 0.131327 ----------------------------------------------------------------------------------- total drift: -0.188775 0.000000 0.150036 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.6479429141 eV energy without entropy= -679.6479429141 energy(sigma->0) = -679.64794291 d Force =-0.7431300E-03[-0.386E-01, 0.371E-01] d Energy =-0.1060442E-03-0.637E-03 d Force = 0.2595226E+03[ 0.260E+03, 0.259E+03] d Ewald = 0.2595233E+03-0.727E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1978484E-01 (-0.9768458E+00) number of electron 560.0000009 magnetization augmentation part 34.9389049 magnetization free energy = -0.669862763203E+03 energy without entropy= -0.669862763203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2383139E-01 (-0.2633030E-01) number of electron 560.0000009 magnetization augmentation part 34.9418678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9039 0.9039 free energy = -0.669886594591E+03 energy without entropy= -0.669886594591E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1163414E-02 (-0.6215770E-03) number of electron 560.0000009 magnetization augmentation part 34.9386936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3839 1.0707 1.6970 free energy = -0.669885431177E+03 energy without entropy= -0.669885431177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3363103E-03 (-0.4665586E-03) number of electron 560.0000009 magnetization augmentation part 34.9368265 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2791 2.0067 1.0449 0.7857 free energy = -0.669885094866E+03 energy without entropy= -0.669885094866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 46( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1861490E-04 (-0.8040104E-04) number of electron 560.0000009 magnetization augmentation part 34.9368265 magnetization free energy = -0.669885113481E+03 energy without entropy= -0.669885113481E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9084 2 -39.8806 3 -39.6845 4 -39.6845 5 -39.9408 6 -40.7517 7 -40.5358 8 -40.5358 9 -44.2337 10 -44.2337 11 -42.2109 12 -42.2109 13 -42.2187 14 -42.3606 15 -42.0927 16 -42.0927 17 -99.1276 18 -99.1276 19 -98.8532 20 -98.8532 21 -97.0184 22 -97.0184 23 -96.9478 24 -96.9478 25 -98.2937 26 -98.0479 27 -98.2130 28 -98.2130 29 -98.4461 30 -97.6483 31 -98.0116 32 -98.0116 33 -78.3360 34 -78.3360 35 -78.5737 36 -78.5737 37 -78.5891 38 -78.5891 39 -78.7432 40 -78.7432 41 -78.4553 42 -78.4553 43 -78.5315 44 -78.5315 45 -78.9992 46 -78.9992 47 -78.3735 48 -78.3735 49 -79.1430 50 -80.2082 51 -80.2082 52 -78.7380 53 -78.7380 54 -79.0281 55 -79.0281 56 -79.9464 57 -79.9464 58 -76.7152 59 -76.7152 60 -76.7534 61 -76.7534 62 -76.7535 63 -76.7535 64 -76.9747 65 -76.9747 66 -76.9421 67 -76.9421 68 -76.6884 69 -76.6884 70 -76.1337 71 -76.1337 72 -76.0632 73 -76.0632 74 -78.6350 75 -78.4649 76 -77.9634 77 -80.2392 78 -80.2392 79 -78.1214 80 -78.1214 81 -78.2239 82 -78.2239 83 -80.6405 84 -80.6405 85 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1130054 Edisp (eV): -9.77230 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 131250.44558130051.68676************ -0.00000 -0.00000 443.90905 Hartree140136.40002139806.73877************ 0.00000 -0.00000 290.85998 E(xc) -2505.71312 -2510.58729 -2507.05003 -0.00000 -0.00000 1.72659 Local ************************262200.15121 0.00000 -0.00000 -720.75256 n-local -680.65506 -690.27042 -680.71506 0.00000 -0.00000 -3.94338 augment 153.75380 169.87099 155.80508 -0.00000 -0.00000 -0.27953 Kinetic 10147.92837 10384.80664 10186.12692 -0.00000 0.00000 -10.36555 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.63992 -12.08372 -8.63820 -0.00000 0.00000 0.52669 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0.019497 4.55034 2.34978 9.40507 -0.061085 0.085064 0.019497 6.07943 14.19791 9.12200 -0.016970 0.015046 0.058023 6.07943 1.85769 9.12200 -0.016970 -0.015046 0.058023 9.27981 10.44476 9.19805 -0.006002 0.047710 -0.000975 9.27981 5.61084 9.19805 -0.006002 -0.047710 -0.000975 1.17666 9.84837 8.98364 0.006114 -0.024722 0.011337 1.17666 6.20723 8.98364 0.006114 0.024722 0.011337 7.44135 2.02027 1.85017 -0.021677 0.093526 -0.034826 7.44135 14.03533 1.85017 -0.021677 -0.093526 -0.034826 7.21850 3.44006 1.14623 -0.076392 0.015075 0.095965 7.21850 12.61554 1.14623 -0.076392 -0.015075 0.095965 5.87652 0.00000 3.81105 0.002532 0.000000 -0.012464 1.18791 0.00000 11.91652 -0.191493 0.000000 0.234819 4.52429 0.00000 4.66115 0.026932 0.000000 -0.028972 2.64846 0.00000 11.36773 0.180963 0.000000 0.122021 ----------------------------------------------------------------------------------- total drift: -0.127588 0.000000 0.162850 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.6574152450 eV energy without entropy= -679.6574152450 energy(sigma->0) = -679.65741525 d Force = 0.9509257E-02[-0.664E-03, 0.197E-01] d Energy = 0.9472331E-02 0.369E-04 d Force =-0.1323740E+03[-0.132E+03,-0.132E+03] d Ewald =-0.1323741E+03 0.983E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2199807E-01 (-0.4927941E+00) number of electron 560.0000021 magnetization augmentation part 34.9353751 magnetization free energy = -0.669907092934E+03 energy without entropy= -0.669907092934E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1204089E-01 (-0.1389602E-01) number of electron 560.0000021 magnetization augmentation part 34.9364546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9519 0.9519 free energy = -0.669919133819E+03 energy without entropy= -0.669919133819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9617440E-03 (-0.3742133E-03) number of electron 560.0000021 magnetization augmentation part 34.9368112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4580 1.0408 1.8753 free energy = -0.669918172075E+03 energy without entropy= -0.669918172075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2740028E-03 (-0.2565632E-03) number of electron 560.0000021 magnetization augmentation part 34.9377706 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3402 2.1346 0.9430 0.9430 free energy = -0.669917898072E+03 energy without entropy= -0.669917898072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 47( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1499051E-05 (-0.4585757E-04) number of electron 560.0000021 magnetization augmentation part 34.9377706 magnetization free energy = -0.669917896573E+03 energy without entropy= -0.669917896573E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9112 2 -39.8892 3 -39.6892 4 -39.6892 5 -39.9508 6 -40.7562 7 -40.5438 8 -40.5438 9 -44.2392 10 -44.2392 11 -42.2185 12 -42.2185 13 -42.2163 14 -42.3650 15 -42.1069 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-.699E+01 0.972E-03 0.518E-13 -.100E-02 0.850E+02 0.921E-13 0.546E+02 -.932E+02 0.244E-14 -.550E+02 0.820E+01 0.000E+00 0.325E+00 -.950E-03 -.120E-12 -.434E-03 -.955E+02 0.124E-12 -.173E+03 0.104E+03 -.126E-15 0.175E+03 -.828E+01 0.000E+00 -.215E+01 0.498E-03 0.368E-13 -.147E-02 ----------------------------------------------------------------------------------------------- 0.546E+02 0.595E-10 0.195E+03 -.355E-12 -.362E-12 -.853E-11 -.548E+02 0.000E+00 -.194E+03 0.655E-01 0.486E-12 -.315E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.97934 8.02780 1.91391 0.030646 0.000000 -0.092738 4.58939 8.02780 4.10286 -0.011136 0.000000 0.034012 5.65584 13.02049 4.38757 -0.001606 -0.007848 0.039180 5.65584 3.03511 4.38757 -0.001606 0.007848 0.039180 0.08292 0.00000 4.23896 0.022799 0.000000 0.037191 3.67308 0.00000 1.64214 -0.076778 0.000000 -0.026421 2.88229 5.02684 2.20820 0.010125 0.022121 -0.011825 2.88229 11.02876 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0.006280 1.32462 11.08594 4.92562 0.004675 -0.030330 -0.024602 1.32462 4.96966 4.92562 0.004675 0.030330 -0.024602 5.43454 8.02780 9.81111 -0.055121 0.000000 0.013310 6.29223 8.02780 8.51372 0.029001 0.000000 -0.026212 6.23614 0.00000 6.29953 -0.017429 0.000000 0.046977 1.04027 0.00000 9.66993 0.013373 0.000000 -0.001114 5.72591 0.00000 7.78223 -0.030611 0.000000 -0.001877 1.52535 0.00000 8.18548 0.025537 0.000000 0.036753 1.52039 2.61955 2.77423 0.017480 -0.032587 -0.025909 1.52039 13.43605 2.77423 0.017480 0.032587 -0.025909 0.56485 2.12499 1.63841 0.011302 -0.009209 -0.019183 0.56485 13.93061 1.63841 0.011302 0.009209 -0.019183 4.54622 13.70026 9.40498 -0.038282 -0.072948 0.003797 4.54622 2.35534 9.40498 -0.038282 0.072948 0.003797 6.07569 14.19755 9.12703 -0.022426 0.012611 0.053936 6.07569 1.85805 9.12703 -0.022426 -0.012611 0.053936 9.28075 10.45041 9.19998 -0.018557 0.041464 0.018853 9.28075 5.60519 9.19998 -0.018557 -0.041464 0.018853 1.17712 9.84972 8.98376 -0.036702 -0.013974 -0.002486 1.17712 6.20588 8.98376 -0.036702 0.013974 -0.002486 7.43906 2.02214 1.84806 -0.028635 0.064412 -0.048141 7.43906 14.03346 1.84806 -0.028635 -0.064412 -0.048141 7.21478 3.44736 1.15203 -0.082194 0.003181 0.090879 7.21478 12.60824 1.15203 -0.082194 -0.003181 0.090879 5.87750 0.00000 3.80924 -0.008597 0.000000 0.012080 1.18424 0.00000 11.92041 -0.107053 0.000000 0.079841 4.52410 0.00000 4.65892 0.066083 0.000000 -0.024770 2.64834 0.00000 11.37694 0.091424 0.000000 0.081391 ----------------------------------------------------------------------------------- total drift: -0.078580 0.000000 0.159649 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.6846609114 eV energy without entropy= -679.6846609114 energy(sigma->0) = -679.68466091 d Force = 0.2739067E-01[ 0.202E-01, 0.346E-01] d Energy = 0.2724567E-01 0.145E-03 d Force = 0.9056663E+02[ 0.906E+02, 0.906E+02] d Ewald = 0.9056667E+02-0.392E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.027246 1 .order -0.027391 -0.034629 -0.020152 (g-gl).g = 0.141E+00 g.g = 0.167E+00 gl.gl = 0.153E+00 g(Force) = 0.167E+00 g(Stress)= 0.000E+00 ortho = 0.231E-02 gamma = 0.92018 trial = 0.20473 opt step = 0.48973 (harmonic = 0.48973) maximal distance =0.02202490 next E = -679.698832 (d E = -0.04142) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3909119E-03 (-0.9533895E+00) number of electron 560.0000035 magnetization augmentation part 34.9347437 magnetization free energy = -0.669918288984E+03 energy without entropy= -0.669918288984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2369417E-01 (-0.2741909E-01) number of electron 560.0000035 magnetization augmentation part 34.9358346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9667 0.9667 free energy = -0.669941983156E+03 energy without entropy= -0.669941983156E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1751590E-02 (-0.7515942E-03) number of electron 560.0000035 magnetization augmentation part 34.9361290 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 1.0341 1.9087 free energy = -0.669940231566E+03 energy without entropy= -0.669940231566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4702287E-03 (-0.5292942E-03) number of electron 560.0000035 magnetization augmentation part 34.9369720 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3295 2.1229 0.9328 0.9328 free energy = -0.669939761337E+03 energy without entropy= -0.669939761337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 48( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.1026011E-04 (-0.9610986E-04) number of electron 560.0000035 magnetization augmentation part 34.9369720 magnetization free energy = -0.669939751077E+03 energy without entropy= -0.669939751077E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9141 2 -39.9060 3 -39.7004 4 -39.7004 5 -39.9693 6 -40.7637 7 -40.5554 8 -40.5554 9 -44.2467 10 -44.2467 11 -42.2294 12 -42.2294 13 -42.2159 14 -42.3718 15 -42.1302 16 -42.1302 17 -99.1128 18 -99.1128 19 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0.000992 -0.020947 1.17777 6.20400 8.98395 -0.096854 -0.000992 -0.020947 7.43587 2.02474 1.84512 -0.039001 0.024787 -0.066486 7.43587 14.03086 1.84512 -0.039001 -0.024787 -0.066486 7.20960 3.45752 1.16010 -0.088893 -0.015339 0.090381 7.20960 12.59808 1.16010 -0.088893 0.015339 0.090381 5.87887 0.00000 3.80672 -0.023640 0.000000 0.045034 1.17913 0.00000 11.92582 0.007396 0.000000 -0.126739 4.52383 0.00000 4.65582 0.120023 0.000000 -0.018669 2.64816 0.00000 11.38976 -0.035211 0.000000 0.023913 ----------------------------------------------------------------------------------- total drift: 0.016442 0.000000 0.095385 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.6987489234 eV energy without entropy= -679.6987489234 energy(sigma->0) = -679.69874892 d Force = 0.1445286E-01[ 0.853E-03, 0.281E-01] d Energy = 0.1408801E-01 0.365E-03 d Force = 0.1261238E+03[ 0.126E+03, 0.126E+03] d Ewald = 0.1261239E+03-0.115E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2099543E-01 (-0.4671558E+00) number of electron 560.0000036 magnetization augmentation part 34.9417431 magnetization free energy = -0.669960756772E+03 energy without entropy= -0.669960756772E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1226242E-01 (-0.1430919E-01) number of electron 560.0000036 magnetization augmentation part 34.9401990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9507 0.9507 free energy = -0.669973019188E+03 energy without entropy= -0.669973019188E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7589269E-03 (-0.4042302E-03) number of electron 560.0000036 magnetization augmentation part 34.9402035 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4560 1.0212 1.8908 free energy = -0.669972260261E+03 energy without entropy= -0.669972260261E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1411120E-03 (-0.3136936E-03) number of electron 560.0000036 magnetization augmentation part 34.9416907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3214 2.1244 0.9199 0.9199 free energy = -0.669972119149E+03 energy without entropy= -0.669972119149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 49( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2455220E-04 (-0.6065774E-04) number of electron 560.0000036 magnetization augmentation part 34.9416907 magnetization free energy = -0.669972094597E+03 energy without entropy= -0.669972094597E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9095 2 -39.9077 3 -39.6917 4 -39.6917 5 -39.9637 6 -40.7586 7 -40.5522 8 -40.5522 9 -44.2510 10 -44.2510 11 -42.2277 12 -42.2277 13 -42.2122 14 -42.3751 15 -42.1354 16 -42.1354 17 -99.0945 18 -99.0945 19 -98.8326 20 -98.8326 21 -97.0176 22 -97.0176 23 -97.0104 24 -97.0104 25 -98.2951 26 -98.0875 27 -98.2508 28 -98.2508 29 -98.4278 30 -97.6491 31 -98.0107 32 -98.0107 33 -78.3282 34 -78.3282 35 -78.5383 36 -78.5383 37 -78.5395 38 -78.5395 39 -78.7207 40 -78.7207 41 -78.4472 42 -78.4472 43 -78.5125 44 -78.5125 45 -79.0340 46 -79.0340 47 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----------------------------------------------------------------------------------------------- 0.564E+02 0.246E-10 0.194E+03 0.398E-12 0.277E-12 -.290E-11 -.566E+02 0.000E+00 -.195E+03 0.711E-01 -.226E-11 0.519E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.98065 8.02780 1.89202 0.020545 0.000000 -0.094143 4.58555 8.02780 4.10402 -0.020405 0.000000 0.022941 5.65566 13.02304 4.39318 0.003760 0.001166 0.036652 5.65566 3.03256 4.39318 0.003760 -0.001166 0.036652 0.09229 0.00000 4.24018 0.008448 0.000000 0.048320 3.66650 0.00000 1.62944 -0.064934 0.000000 -0.033529 2.87887 5.02800 2.20085 0.025315 0.028030 0.005517 2.87887 11.02760 2.20085 0.025315 -0.028030 0.005517 8.97169 12.21518 3.34558 0.029280 -0.145829 -0.156673 8.97169 3.84042 3.34558 0.029280 0.145829 -0.156673 1.24305 12.10143 8.03262 0.007344 0.033438 -0.042806 1.24305 3.95417 8.03262 0.007344 -0.033438 -0.042806 8.36935 0.00000 8.20662 -0.044703 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0.102073 1.04331 0.00000 9.67433 0.033923 0.000000 0.047682 5.72342 0.00000 7.78476 0.020218 0.000000 -0.018783 1.52180 0.00000 8.18723 0.044706 0.000000 0.043247 1.52361 2.62204 2.76634 -0.109469 0.023896 -0.121292 1.52361 13.43356 2.76634 -0.109469 -0.023896 -0.121292 0.55629 2.12952 1.63500 0.020463 0.030454 -0.001101 0.55629 13.92608 1.63500 0.020463 -0.030454 -0.001101 4.53662 13.68670 9.40454 0.007667 -0.048317 -0.026765 4.53662 2.36890 9.40454 0.007667 0.048317 -0.026765 6.06665 14.19686 9.13932 -0.025714 0.005308 0.053774 6.06665 1.85874 9.13932 -0.025714 -0.005308 0.053774 9.28247 10.46393 9.20504 0.015370 0.014093 -0.002727 9.28247 5.59167 9.20504 0.015370 -0.014093 -0.002727 1.17698 9.85285 8.98380 -0.074007 -0.015269 -0.001508 1.17698 6.20275 8.98380 -0.074007 0.015269 -0.001508 7.43326 2.02678 1.84234 -0.032167 0.054748 -0.055844 7.43326 14.02882 1.84234 -0.032167 -0.054748 -0.055844 7.20505 3.46406 1.16659 -0.098416 -0.002917 0.072669 7.20505 12.59154 1.16659 -0.098416 0.002917 0.072669 5.87948 0.00000 3.80562 -0.020462 0.000000 0.027021 1.17583 0.00000 11.92780 -0.020857 0.000000 -0.077112 4.52517 0.00000 4.65352 0.048666 0.000000 -0.027136 2.64760 0.00000 11.39856 -0.089760 0.000000 0.008975 ----------------------------------------------------------------------------------- total drift: -0.069539 0.000000 0.035061 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.7241762720 eV energy without entropy= -679.7241762720 energy(sigma->0) = -679.72417627 d Force = 0.2536110E-01[ 0.186E-01, 0.321E-01] d Energy = 0.2542735E-01-0.663E-04 d Force = 0.8831965E+02[ 0.883E+02, 0.883E+02] d Ewald = 0.8831968E+02-0.333E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.025427 1 .order -0.025361 -0.032076 -0.018646 (g-gl).g = 0.121E+00 g.g = 0.120E+00 gl.gl = 0.167E+00 g(Force) = 0.120E+00 g(Stress)= 0.000E+00 ortho = 0.299E-02 gamma = 0.72192 trial = 0.26173 opt step = 0.62512 (harmonic = 0.62512) maximal distance =0.02101705 next E = -679.737054 (d E = -0.03831) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1155356E-02 (-0.9005591E+00) number of electron 560.0000032 magnetization augmentation part 34.9482902 magnetization free energy = -0.669973274505E+03 energy without entropy= -0.669973274505E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2339679E-01 (-0.2746610E-01) number of electron 560.0000032 magnetization augmentation part 34.9462532 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9490 0.9490 free energy = -0.669996671299E+03 energy without entropy= -0.669996671299E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1569799E-02 (-0.7927832E-03) number of electron 560.0000032 magnetization augmentation part 34.9459997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4446 1.0232 1.8660 free energy = -0.669995101501E+03 energy without entropy= -0.669995101501E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4428237E-03 (-0.6030041E-03) number of electron 560.0000032 magnetization augmentation part 34.9480921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3243 2.1319 0.9205 0.9205 free energy = -0.669994658677E+03 energy without entropy= -0.669994658677E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8461239E-04 (-0.1175021E-03) number of electron 560.0000032 magnetization augmentation part 34.9474056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3265 2.4496 1.0227 1.0227 0.8110 free energy = -0.669994574065E+03 energy without entropy= -0.669994574065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 50( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6364702E-05 (-0.3565937E-04) number of electron 560.0000032 magnetization augmentation part 34.9474056 magnetization free energy = -0.669994580429E+03 energy without entropy= -0.669994580429E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.8979 2 -39.9022 3 -39.6692 4 -39.6692 5 -39.9452 6 -40.7435 7 -40.5406 8 -40.5406 9 -44.2510 10 -44.2510 11 -42.2221 12 -42.2221 13 -42.2055 14 -42.3779 15 -42.1389 16 -42.1389 17 -99.0622 18 -99.0622 19 -98.8089 20 -98.8089 21 -97.0241 22 -97.0241 23 -97.0438 24 -97.0438 25 -98.2838 26 -98.0874 27 -98.2403 28 -98.2403 29 -98.4047 30 -97.6365 31 -97.9968 32 -97.9968 33 -78.2944 34 -78.2944 35 -78.4991 36 -78.4991 37 -78.5244 38 -78.5244 39 -78.6927 40 -78.6927 41 -78.4569 42 -78.4569 43 -78.5022 44 -78.5022 45 -79.0004 46 -79.0004 47 -78.3389 48 -78.3389 49 -79.1829 50 -80.2053 51 -80.2053 52 -78.7670 53 -78.7670 54 -79.0541 55 -79.0541 56 -79.9516 57 -79.9516 58 -76.7902 59 -76.7902 60 -76.8061 61 -76.8061 62 -76.7679 63 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300 2.2541 0.00000 301 2.2715 0.00000 302 2.2864 0.00000 303 2.3467 0.00000 304 2.4703 0.00000 305 2.5342 0.00000 306 2.6074 0.00000 307 2.6508 0.00000 308 2.7040 0.00000 309 2.7835 0.00000 310 2.8125 0.00000 311 2.8439 0.00000 312 2.8743 0.00000 313 2.8851 0.00000 314 2.9364 0.00000 315 2.9916 0.00000 316 3.0172 0.00000 317 3.0705 0.00000 318 3.1135 0.00000 319 3.1275 0.00000 320 3.1887 0.00000 321 3.2221 0.00000 322 3.2764 0.00000 323 3.3159 0.00000 324 3.3517 0.00000 325 3.3675 0.00000 326 3.4219 0.00000 327 3.4393 0.00000 328 3.5070 0.00000 329 3.5413 0.00000 330 3.5432 0.00000 331 3.6376 0.00000 332 3.6441 0.00000 333 3.6544 0.00000 334 3.6634 0.00000 335 3.7274 0.00000 336 3.7439 0.00000 337 3.8001 0.00000 338 3.8021 0.00000 339 3.8251 0.00000 340 3.8616 0.00000 341 3.8706 0.00000 342 3.8920 0.00000 343 3.9573 0.00000 344 3.9687 0.00000 345 3.9910 0.00000 346 4.0017 0.00000 347 4.0406 0.00000 348 4.0756 0.00000 349 4.1022 0.00000 350 4.1046 0.00000 351 4.1409 0.00000 352 4.1901 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.6090 2.00000 2 -33.4612 2.00000 3 -33.2641 2.00000 4 -33.2641 2.00000 5 -32.6634 2.00000 6 -32.6233 2.00000 7 -32.4109 2.00000 8 -32.4107 2.00000 9 -27.5700 2.00000 10 -27.5631 2.00000 11 -27.2234 2.00000 12 -27.2181 2.00000 13 -25.3962 2.00000 14 -25.3911 2.00000 15 -25.3672 2.00000 16 -25.3597 2.00000 17 -25.1952 2.00000 18 -25.1931 2.00000 19 -24.7653 2.00000 20 -24.7631 2.00000 21 -24.7303 2.00000 22 -24.7279 2.00000 23 -24.4906 2.00000 24 -24.4885 2.00000 25 -24.2739 2.00000 26 -23.8957 2.00000 27 -23.7762 2.00000 28 -23.7508 2.00000 29 -23.6549 2.00000 30 -23.6149 2.00000 31 -23.3828 2.00000 32 -23.3715 2.00000 33 -23.3524 2.00000 34 -23.3493 2.00000 35 -23.2823 2.00000 36 -23.2406 2.00000 37 -23.2333 2.00000 38 -23.1662 2.00000 39 -23.1065 2.00000 40 -23.0667 2.00000 41 -23.0285 2.00000 42 -22.9994 2.00000 43 -22.9977 2.00000 44 -22.8736 2.00000 45 -22.8640 2.00000 46 -22.7971 2.00000 47 -22.7957 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2.00000 146 -9.3626 2.00000 147 -9.2213 2.00000 148 -9.1826 2.00000 149 -9.0030 2.00000 150 -8.9588 2.00000 151 -8.8636 2.00000 152 -8.8174 2.00000 153 -8.7999 2.00000 154 -8.5761 2.00000 155 -8.4596 2.00000 156 -8.3955 2.00000 157 -8.1644 2.00000 158 -8.1613 2.00000 159 -8.1026 2.00000 160 -7.9919 2.00000 161 -7.9485 2.00000 162 -7.9290 2.00000 163 -7.9063 2.00000 164 -7.8470 2.00000 165 -7.8281 2.00000 166 -7.8053 2.00000 167 -7.7753 2.00000 168 -7.7485 2.00000 169 -7.6901 2.00000 170 -7.5479 2.00000 171 -7.5429 2.00000 172 -7.5348 2.00000 173 -7.5060 2.00000 174 -7.4686 2.00000 175 -7.4400 2.00000 176 -7.4218 2.00000 177 -7.3971 2.00000 178 -7.3144 2.00000 179 -7.2868 2.00000 180 -7.2595 2.00000 181 -7.2230 2.00000 182 -7.2173 2.00000 183 -7.1729 2.00000 184 -7.1247 2.00000 185 -7.0994 2.00000 186 -7.0724 2.00000 187 -7.0392 2.00000 188 -6.9752 2.00000 189 -6.9452 2.00000 190 -6.9291 2.00000 191 -6.9236 2.00000 192 -6.8486 2.00000 193 -6.8059 2.00000 194 -6.8011 2.00000 195 -6.7497 2.00000 196 -6.7191 2.00000 197 -6.6798 2.00000 198 -6.6424 2.00000 199 -6.5497 2.00000 200 -6.2884 2.00000 201 -6.2868 2.00000 202 -6.2409 2.00000 203 -6.2148 2.00000 204 -6.1909 2.00000 205 -6.1754 2.00000 206 -6.1505 2.00000 207 -6.1488 2.00000 208 -6.1432 2.00000 209 -6.0894 2.00000 210 -6.0622 2.00000 211 -6.0366 2.00000 212 -6.0151 2.00000 213 -5.9995 2.00000 214 -5.9985 2.00000 215 -5.9860 2.00000 216 -5.9800 2.00000 217 -5.9504 2.00000 218 -5.9243 2.00000 219 -5.9028 2.00000 220 -5.8721 2.00000 221 -5.8586 2.00000 222 -5.8532 2.00000 223 -5.7696 2.00000 224 -5.7275 2.00000 225 -5.6815 2.00000 226 -5.6746 2.00000 227 -5.6647 2.00000 228 -5.6374 2.00000 229 -5.6229 2.00000 230 -5.6078 2.00000 231 -5.5879 2.00000 232 -5.5799 2.00000 233 -5.5692 2.00000 234 -5.5252 2.00000 235 -5.4124 2.00000 236 -5.3331 2.00000 237 -5.3194 2.00000 238 -5.2836 2.00000 239 -5.2705 2.00000 240 -5.2387 2.00000 241 -5.1955 2.00000 242 -5.1503 2.00000 243 -5.1233 2.00000 244 -5.1204 2.00000 245 -5.0740 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----------------------------------------------------------------------------------- total drift: -0.140823 0.000000 0.068236 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.7370114818 eV energy without entropy= -679.7370114818 energy(sigma->0) = -679.73701148 d Force = 0.1282942E-01[-0.229E-03, 0.259E-01] d Energy = 0.1283521E-01-0.579E-05 d Force = 0.1226732E+03[ 0.123E+03, 0.123E+03] d Ewald = 0.1226733E+03-0.862E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2097199E-01 (-0.4492426E+00) number of electron 560.0000031 magnetization augmentation part 34.9442171 magnetization free energy = -0.670015546051E+03 energy without entropy= -0.670015546051E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1143073E-01 (-0.1347881E-01) number of electron 560.0000030 magnetization augmentation part 34.9472063 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8480 0.8480 free energy = -0.670026976779E+03 energy without entropy= -0.670026976779E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5870079E-03 (-0.3652808E-03) number of electron 560.0000030 magnetization augmentation part 34.9454037 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2199 1.2199 1.2199 free energy = -0.670026389771E+03 energy without entropy= -0.670026389771E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2002779E-03 (-0.2556565E-03) number of electron 560.0000030 magnetization augmentation part 34.9446061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2344 1.8216 0.9951 0.8864 free energy = -0.670026189493E+03 energy without entropy= -0.670026189493E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 51( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1626977E-05 (-0.4101109E-04) number of electron 560.0000030 magnetization augmentation part 34.9446061 magnetization free energy = -0.670026187866E+03 energy without entropy= -0.670026187866E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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9.28430 10.47695 9.20983 0.062498 -0.013637 -0.053423 9.28430 5.57865 9.20983 0.062498 0.013637 -0.053423 1.17468 9.85541 8.98369 -0.042528 -0.038175 0.031938 1.17468 6.20019 8.98369 -0.042528 0.038175 0.031938 7.42695 2.03250 1.83544 -0.014796 0.108403 -0.024205 7.42695 14.02310 1.83544 -0.014796 -0.108403 -0.024205 7.19332 3.47943 1.18223 -0.107244 0.013021 0.065060 7.19332 12.57617 1.18223 -0.107244 -0.013021 0.065060 5.88074 0.00000 3.80306 -0.002669 0.000000 -0.029639 1.16754 0.00000 11.93235 -0.084998 0.000000 0.049641 4.52775 0.00000 4.64778 -0.052468 0.000000 -0.041127 2.64466 0.00000 11.41893 -0.055903 0.000000 0.031285 ----------------------------------------------------------------------------------- total drift: -0.074634 0.000000 0.127159 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.7616399676 eV energy without entropy= -679.7616399676 energy(sigma->0) = -679.76163997 d Force = 0.2459385E-01[ 0.202E-01, 0.290E-01] d Energy = 0.2462849E-01-0.346E-04 d Force = 0.9878917E+02[ 0.988E+02, 0.987E+02] d Ewald = 0.9878921E+02-0.388E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024628 1 .order -0.024594 -0.028958 -0.020230 (g-gl).g = 0.143E+00 g.g = 0.140E+00 gl.gl = 0.120E+00 g(Force) = 0.140E+00 g(Stress)= 0.000E+00 ortho =-0.630E-03 gamma = 1.18729 trial = 0.20767 opt step = 0.68898 (harmonic = 0.68898) maximal distance =0.02707311 next E = -679.785048 (d E = -0.04804) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1924348E-01 (-0.2408611E+01) number of electron 560.0000015 magnetization augmentation part 34.9409389 magnetization free energy = -0.670006946012E+03 energy without entropy= -0.670006946012E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.6150284E-01 (-0.7266780E-01) number of electron 560.0000014 magnetization augmentation part 34.9480894 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8405 0.8405 free energy = -0.670068448854E+03 energy without entropy= -0.670068448854E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3415814E-02 (-0.1977005E-02) number of electron 560.0000014 magnetization augmentation part 34.9421224 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2167 1.2167 1.2167 free energy = -0.670065033040E+03 energy without entropy= -0.670065033040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1373695E-02 (-0.1417136E-02) number of electron 560.0000015 magnetization augmentation part 34.9396346 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2355 1.8169 0.9951 0.8945 free energy = -0.670063659345E+03 energy without entropy= -0.670063659345E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1212057E-03 (-0.2374915E-03) number of electron 560.0000014 magnetization augmentation part 34.9414272 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2885 2.3285 0.9848 0.9848 0.8558 free energy = -0.670063538140E+03 energy without entropy= -0.670063538140E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 52( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3066253E-04 (-0.5138635E-04) number of electron 560.0000014 magnetization augmentation part 34.9414272 magnetization free energy = -0.670063568802E+03 energy without entropy= -0.670063568802E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9021 2 -39.9110 3 -39.6251 4 -39.6251 5 -39.8914 6 -40.7112 7 -40.5445 8 -40.5445 9 -44.2598 10 -44.2598 11 -42.2598 12 -42.2598 13 -42.2192 14 -42.4079 15 -42.1751 16 -42.1751 17 -99.0478 18 -99.0478 19 -98.8274 20 -98.8274 21 -97.0486 22 -97.0486 23 -97.0555 24 -97.0555 25 -98.2926 26 -98.1170 27 -98.2157 28 -98.2157 29 -98.3454 30 -97.6093 31 -97.9980 32 -97.9980 33 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-0.090946 0.008568 0.107432 7.18079 12.56160 1.19759 -0.090946 -0.008568 0.107432 5.88171 0.00000 3.80068 0.030028 0.000000 -0.102010 1.15892 0.00000 11.93648 -0.140027 0.000000 0.182814 4.52943 0.00000 4.64184 -0.050726 0.000000 -0.042722 2.63964 0.00000 11.43785 0.203043 0.000000 0.141296 ----------------------------------------------------------------------------------- total drift: -0.097179 0.000000 0.183369 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.7825728706 eV energy without entropy= -679.7825728706 energy(sigma->0) = -679.78257287 d Force = 0.2115965E-01[-0.457E-02, 0.469E-01] d Energy = 0.2093290E-01 0.227E-03 d Force = 0.2292813E+03[ 0.230E+03, 0.229E+03] d Ewald = 0.2292818E+03-0.485E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1541736E-01 (-0.8064978E+00) number of electron 559.9999994 magnetization augmentation part 34.9331813 magnetization free energy = -0.670078955495E+03 energy without entropy= -0.670078955495E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2153447E-01 (-0.2470080E-01) number of electron 559.9999994 magnetization augmentation part 34.9366481 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9179 0.9179 free energy = -0.670100489970E+03 energy without entropy= -0.670100489970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1281468E-02 (-0.6759381E-03) number of electron 559.9999994 magnetization augmentation part 34.9340422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 1.0039 2.0031 free energy = -0.670099208502E+03 energy without entropy= -0.670099208502E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2175177E-03 (-0.6409961E-03) number of electron 559.9999994 magnetization augmentation part 34.9324612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3100 2.1557 0.9501 0.8241 free energy = -0.670098990984E+03 energy without entropy= -0.670098990984E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6357393E-04 (-0.1213712E-03) number of electron 559.9999994 magnetization augmentation part 34.9336854 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2849 2.4230 0.8533 0.9317 0.9317 free energy = -0.670098927410E+03 energy without entropy= -0.670098927410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 53( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1325597E-04 (-0.2885937E-04) number of electron 559.9999994 magnetization augmentation part 34.9336854 magnetization free energy = -0.670098940666E+03 energy without entropy= -0.670098940666E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9097 2 -39.9266 3 -39.6200 4 -39.6200 5 -39.8779 6 -40.6972 7 -40.5520 8 -40.5520 9 -44.2562 10 -44.2562 11 -42.2524 12 -42.2524 13 -42.2256 14 -42.4192 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-0.014157 7.69829 14.51341 9.35464 0.049871 0.005600 0.071413 7.69829 1.54219 9.35464 0.049871 -0.005600 0.071413 2.79794 9.52062 9.20078 0.090485 0.065346 0.042521 2.79794 6.53498 9.20078 0.090485 -0.065346 0.042521 4.90406 10.75904 9.36043 0.005443 -0.030186 0.028260 4.90406 5.29656 9.36043 0.005443 0.030186 0.028260 8.47472 13.25324 11.31526 -0.002201 0.104933 0.001628 8.47472 2.80236 11.31526 -0.002201 -0.104933 0.001628 3.38311 10.70778 11.27038 0.022260 -0.062357 -0.068700 3.38311 5.34782 11.27038 0.022260 0.062357 -0.068700 5.36054 8.02780 8.84765 -0.015338 0.000000 -0.051094 6.53106 0.00000 7.25688 0.045563 0.000000 0.024864 0.71724 0.00000 8.74158 0.092085 0.000000 0.061948 0.77460 2.96649 2.13550 -0.066973 0.037051 -0.065237 0.77460 13.08911 2.13550 -0.066973 -0.037051 -0.065237 5.22184 13.79947 8.74430 0.032412 -0.053398 -0.002350 5.22184 2.25613 8.74430 0.032412 0.053398 -0.002350 0.36093 10.26920 8.54143 0.046133 0.048387 -0.056563 0.36093 5.78640 8.54143 0.046133 -0.048387 -0.056563 7.54435 3.02353 1.97254 -0.017285 0.009276 -0.065146 7.54435 13.03207 1.97254 -0.017285 -0.009276 -0.065146 5.50364 0.00000 4.71582 -0.000316 0.000000 0.087576 1.71956 0.00000 11.15492 -0.114843 0.000000 -0.085249 1.51140 8.02780 5.99797 -0.016521 0.000000 0.009359 0.75811 8.02780 7.36805 0.010120 0.000000 0.064899 6.91501 10.54919 2.86303 -0.022326 -0.016786 -0.050867 6.91501 5.50641 2.86303 -0.022326 0.016786 -0.050867 7.71452 9.89828 4.11463 0.047949 -0.034245 -0.019367 7.71452 6.15732 4.11463 0.047949 0.034245 -0.019367 2.49832 13.72715 6.34042 0.016545 0.018363 -0.000461 2.49832 2.32845 6.34042 0.016545 -0.018363 -0.000461 1.19100 14.33818 6.97291 0.005691 0.006191 0.004888 1.19100 1.71742 6.97291 0.005691 -0.006191 0.004888 7.67979 10.19094 6.85201 0.033301 0.004048 0.043352 7.67979 5.86466 6.85201 0.033301 -0.004048 0.043352 6.16852 9.68734 6.82714 0.048494 0.045823 0.044563 6.16852 6.36826 6.82714 0.048494 -0.045823 0.044563 0.77588 9.98576 3.87434 0.033399 -0.048415 0.006209 0.77588 6.06984 3.87434 0.033399 0.048415 0.006209 1.31936 11.04790 4.93541 0.081412 0.026173 0.006700 1.31936 5.00770 4.93541 0.081412 -0.026173 0.006700 5.41118 8.02780 9.81785 -0.005137 0.000000 0.015154 6.26993 8.02780 8.51399 0.015385 0.000000 0.039947 6.24153 0.00000 6.32014 0.026323 0.000000 -0.046276 1.05252 0.00000 9.68658 -0.010893 0.000000 -0.022881 5.71984 0.00000 7.78902 -0.070325 0.000000 0.076360 1.51797 0.00000 8.19538 -0.008842 0.000000 0.057107 1.52064 2.62983 2.73723 0.032767 -0.038695 0.034471 1.52064 13.42577 2.73723 0.032767 0.038695 0.034471 0.53871 2.14309 1.62706 -0.008996 -0.017788 -0.037992 0.53871 13.91251 1.62706 -0.008996 0.017788 -0.037992 4.51541 13.65139 9.40123 -0.011914 -0.018328 0.018721 4.51541 2.40421 9.40123 -0.011914 0.018328 0.018721 6.04300 14.19521 9.17270 -0.044433 -0.031239 0.058231 6.04300 1.86039 9.17270 -0.044433 0.031239 0.058231 9.28895 10.49539 9.21512 -0.021994 -0.004288 0.027186 9.28895 5.56021 9.21512 -0.021994 0.004288 0.027186 1.16999 9.85783 8.98470 -0.051994 -0.026568 0.045325 1.16999 6.19777 8.98470 -0.051994 0.026568 0.045325 7.41738 2.04459 1.82475 0.006005 0.084147 0.023347 7.41738 14.01101 1.82475 0.006005 -0.084147 0.023347 7.17281 3.50210 1.20732 -0.097062 0.022636 0.098059 7.17281 12.55350 1.20732 -0.097062 -0.022636 0.098059 5.88261 0.00000 3.79813 0.014333 0.000000 -0.037921 1.15248 0.00000 11.94098 -0.057868 0.000000 0.075766 4.52973 0.00000 4.63806 -0.004793 0.000000 -0.029799 2.63936 0.00000 11.44994 0.104240 0.000000 0.117078 ----------------------------------------------------------------------------------- total drift: 0.022060 0.000000 0.264196 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8074163802 eV energy without entropy= -679.8074163802 energy(sigma->0) = -679.80741638 d Force = 0.2441946E-01[ 0.150E-01, 0.338E-01] d Energy = 0.2484351E-01-0.424E-03 d Force = 0.1361432E+03[ 0.136E+03, 0.136E+03] d Ewald = 0.1361433E+03-0.355E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.024844 1 .order -0.024419 -0.033806 -0.015033 (g-gl).g = 0.146E+00 g.g = 0.144E+00 gl.gl = 0.140E+00 g(Force) = 0.144E+00 g(Stress)= 0.000E+00 ortho =-0.949E-02 gamma = 1.04458 trial = 0.25277 opt step = 0.41810 (harmonic = 0.45516) maximal distance =0.02001157 next E = -679.812451 (d E = -0.02988) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4334536E-02 (-0.3450053E+00) number of electron 559.9999978 magnetization augmentation part 34.9281710 magnetization free energy = -0.670103261946E+03 energy without entropy= -0.670103261946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.9265067E-02 (-0.1063905E-01) number of electron 559.9999978 magnetization augmentation part 34.9304739 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9287 0.9287 free energy = -0.670112527014E+03 energy without entropy= -0.670112527014E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5958770E-03 (-0.2826432E-03) number of electron 559.9999978 magnetization augmentation part 34.9287641 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4943 1.0051 1.9835 free energy = -0.670111931137E+03 energy without entropy= -0.670111931137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9403175E-04 (-0.2454608E-03) number of electron 559.9999978 magnetization augmentation part 34.9280322 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3300 2.1586 0.9157 0.9157 free energy = -0.670111837105E+03 energy without entropy= -0.670111837105E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 54( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1431016E-04 (-0.4592532E-04) number of electron 559.9999978 magnetization augmentation part 34.9280322 magnetization free energy = -0.670111822795E+03 energy without entropy= -0.670111822795E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9150 2 -39.9367 3 -39.6184 4 -39.6184 5 -39.8711 6 -40.6890 7 -40.5570 8 -40.5570 9 -44.2539 10 -44.2539 11 -42.2457 12 -42.2457 13 -42.2277 14 -42.4253 15 -42.1950 16 -42.1950 17 -99.0594 18 -99.0594 19 -98.8506 20 -98.8506 21 -97.0469 22 -97.0469 23 -97.0415 24 -97.0415 25 -98.3008 26 -98.1513 27 -98.2066 28 -98.2066 29 -98.3069 30 -97.5894 31 -98.0133 32 -98.0133 33 -78.3560 34 -78.3560 35 -78.5642 36 -78.5642 37 -78.5012 38 -78.5012 39 -78.6626 40 -78.6626 41 -78.4701 42 -78.4701 43 -78.5175 44 -78.5175 45 -78.9044 46 -78.9044 47 -78.3711 48 -78.3711 49 -79.2565 50 -80.2080 51 -80.2080 52 -78.7992 53 -78.7992 54 -79.0975 55 -79.0975 56 -79.9627 57 -79.9627 58 -76.7952 59 -76.7952 60 -76.8108 61 -76.8108 62 -76.7735 63 -76.7735 64 -77.0131 65 -77.0131 66 -77.0290 67 -77.0290 68 -76.7749 69 -76.7749 70 -76.1184 71 -76.1184 72 -76.1507 73 -76.1507 74 -78.6458 75 -78.5007 76 -78.0065 77 -80.2510 78 -80.2510 79 -78.1905 80 -78.1905 81 -78.2332 82 -78.2332 83 -80.5868 84 -80.5868 85 -79.5281 86 -78.2180 87 -43.3637 88 -42.9684 89 -43.1646 90 -43.1646 91 -43.4389 92 -43.4389 93 -42.6304 94 -42.6304 95 -42.3443 96 -42.3443 97 -42.9526 98 -42.9526 99 -42.7408 100 -42.7408 101 -43.6812 102 -43.6812 103 -42.5218 104 -42.5218 105 -42.4245 106 -42.6481 107 -42.1861 108 -41.0021 109 -42.4681 110 -42.2906 111 -43.2242 112 -43.2242 113 -43.4911 114 -43.4911 115 -41.9789 116 -41.9789 117 -41.2211 118 -41.2211 119 -41.9376 120 -41.9376 121 -41.2027 122 -41.2027 123 -43.7010 124 -43.7010 125 -44.3704 126 -44.3704 127 -42.9958 128 -42.0690 129 -43.4028 130 -42.3177 E-fermi : -2.5097 XC(G=0): -3.8990 alpha+bet : -3.0568 Fermi energy: -2.5097111037 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6244 2.00000 2 -33.4068 2.00000 3 -33.2794 2.00000 4 -33.2794 2.00000 5 -32.6581 2.00000 6 -32.5901 2.00000 7 -32.3611 2.00000 8 -32.3609 2.00000 9 -27.4428 2.00000 10 -27.4353 2.00000 11 -27.1800 2.00000 12 -27.1746 2.00000 13 -25.4494 2.00000 14 -25.4421 2.00000 15 -25.4139 2.00000 16 -25.4085 2.00000 17 -25.1761 2.00000 18 -25.1742 2.00000 19 -24.8306 2.00000 20 -24.8288 2.00000 21 -24.7452 2.00000 22 -24.7418 2.00000 23 -24.5050 2.00000 24 -24.5029 2.00000 25 -24.1961 2.00000 26 -23.9675 2.00000 27 -23.8037 2.00000 28 -23.7807 2.00000 29 -23.6284 2.00000 30 -23.5938 2.00000 31 -23.3540 2.00000 32 -23.3453 2.00000 33 -23.3048 2.00000 34 -23.2941 2.00000 35 -23.2745 2.00000 36 -23.2179 2.00000 37 -23.1098 2.00000 38 -23.1039 2.00000 39 -23.0690 2.00000 40 -23.0356 2.00000 41 -23.0218 2.00000 42 -23.0009 2.00000 43 -22.9977 2.00000 44 -22.8786 2.00000 45 -22.8587 2.00000 46 -22.8300 2.00000 47 -22.8284 2.00000 48 -22.7917 2.00000 49 -22.7760 2.00000 50 -22.5662 2.00000 51 -21.3374 2.00000 52 -21.3263 2.00000 53 -21.3258 2.00000 54 -21.3110 2.00000 55 -21.2701 2.00000 56 -21.2646 2.00000 57 -21.2355 2.00000 58 -21.2133 2.00000 59 -21.2115 2.00000 60 -21.1987 2.00000 61 -21.1902 2.00000 62 -21.1807 2.00000 63 -17.9402 2.00000 64 -17.8953 2.00000 65 -17.8631 2.00000 66 -17.8564 2.00000 67 -17.8010 2.00000 68 -17.6640 2.00000 69 -17.6587 2.00000 70 -17.2804 2.00000 71 -17.0934 2.00000 72 -17.0916 2.00000 73 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122 -10.8867 2.00000 123 -10.8817 2.00000 124 -10.8251 2.00000 125 -10.7044 2.00000 126 -10.6922 2.00000 127 -10.6918 2.00000 128 -10.5994 2.00000 129 -10.5988 2.00000 130 -10.5605 2.00000 131 -10.5477 2.00000 132 -10.4396 2.00000 133 -10.4137 2.00000 134 -10.2909 2.00000 135 -10.2802 2.00000 136 -10.1454 2.00000 137 -10.1140 2.00000 138 -10.0975 2.00000 139 -10.0617 2.00000 140 -10.0256 2.00000 141 -9.8300 2.00000 142 -9.7570 2.00000 143 -9.4648 2.00000 144 -9.4536 2.00000 145 -9.4001 2.00000 146 -9.3329 2.00000 147 -9.3249 2.00000 148 -9.2241 2.00000 149 -9.1360 2.00000 150 -8.9010 2.00000 151 -8.8993 2.00000 152 -8.7917 2.00000 153 -8.7720 2.00000 154 -8.6739 2.00000 155 -8.4544 2.00000 156 -8.3817 2.00000 157 -8.2184 2.00000 158 -8.2038 2.00000 159 -8.1102 2.00000 160 -8.0270 2.00000 161 -7.9654 2.00000 162 -7.9490 2.00000 163 -7.9403 2.00000 164 -7.9002 2.00000 165 -7.8381 2.00000 166 -7.7807 2.00000 167 -7.7596 2.00000 168 -7.7409 2.00000 169 -7.6728 2.00000 170 -7.5366 2.00000 171 -7.5241 2.00000 172 -7.5009 2.00000 173 -7.4974 2.00000 174 -7.4159 2.00000 175 -7.4094 2.00000 176 -7.3862 2.00000 177 -7.3303 2.00000 178 -7.3053 2.00000 179 -7.3001 2.00000 180 -7.2742 2.00000 181 -7.2718 2.00000 182 -7.2384 2.00000 183 -7.2323 2.00000 184 -7.1796 2.00000 185 -7.1485 2.00000 186 -7.0569 2.00000 187 -6.9831 2.00000 188 -6.9513 2.00000 189 -6.9092 2.00000 190 -6.9082 2.00000 191 -6.8901 2.00000 192 -6.8245 2.00000 193 -6.7693 2.00000 194 -6.7405 2.00000 195 -6.7185 2.00000 196 -6.6812 2.00000 197 -6.6520 2.00000 198 -6.6316 2.00000 199 -6.5396 2.00000 200 -6.2846 2.00000 201 -6.2779 2.00000 202 -6.2563 2.00000 203 -6.2492 2.00000 204 -6.2456 2.00000 205 -6.2213 2.00000 206 -6.2142 2.00000 207 -6.1605 2.00000 208 -6.1040 2.00000 209 -6.0758 2.00000 210 -6.0673 2.00000 211 -6.0526 2.00000 212 -6.0421 2.00000 213 -6.0164 2.00000 214 -5.9484 2.00000 215 -5.9423 2.00000 216 -5.9401 2.00000 217 -5.9286 2.00000 218 -5.9263 2.00000 219 -5.8960 2.00000 220 -5.8788 2.00000 221 -5.8605 2.00000 222 -5.8574 2.00000 223 -5.7933 2.00000 224 -5.7839 2.00000 225 -5.7213 2.00000 226 -5.6934 2.00000 227 -5.6878 2.00000 228 -5.6498 2.00000 229 -5.6336 2.00000 230 -5.6202 2.00000 231 -5.6154 2.00000 232 -5.6028 2.00000 233 -5.5726 2.00000 234 -5.5382 2.00000 235 -5.4657 2.00000 236 -5.3509 2.00000 237 -5.3010 2.00000 238 -5.2593 2.00000 239 -5.2400 2.00000 240 -5.2140 2.00000 241 -5.1799 2.00000 242 -5.1373 2.00000 243 -5.1129 2.00000 244 -5.0983 2.00000 245 -5.0743 2.00000 246 -5.0676 2.00000 247 -5.0544 2.00000 248 -5.0433 2.00000 249 -5.0254 2.00000 250 -5.0179 2.00000 251 -4.9985 2.00000 252 -4.9723 2.00000 253 -4.9719 2.00000 254 -4.9401 2.00000 255 -4.9238 2.00000 256 -4.9208 2.00000 257 -4.8829 2.00000 258 -4.8792 2.00000 259 -4.8401 2.00000 260 -4.8094 2.00000 261 -4.8033 2.00000 262 -4.7607 2.00000 263 -4.7374 2.00000 264 -4.7178 2.00000 265 -4.6394 2.00000 266 -4.6325 2.00000 267 -4.5347 2.00000 268 -4.4381 2.00000 269 -3.7550 2.00000 270 -3.6008 2.00000 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11.02117 2.18287 0.043114 -0.022495 0.027492 8.97994 12.19926 3.33056 -0.086073 0.118463 0.142944 8.97994 3.85634 3.33056 -0.086073 -0.118463 0.142944 1.25277 12.10828 8.02816 0.086557 -0.023116 -0.006259 1.25277 3.94732 8.02816 0.086557 0.023116 -0.006259 8.36177 0.00000 8.23827 0.019516 0.000000 -0.018521 3.47102 8.02780 8.04486 0.037493 0.000000 -0.042548 5.99723 11.93273 8.20567 0.048688 0.022358 -0.044703 5.99723 4.12287 8.20567 0.048688 -0.022358 -0.044703 8.47205 13.38104 6.15292 -0.075690 0.111803 -0.153493 8.47205 2.67456 6.15292 -0.075690 -0.111803 -0.153493 3.74857 10.77709 5.98696 -0.093742 -0.088858 0.037958 3.74857 5.27851 5.98696 -0.093742 0.088858 0.037958 8.41036 13.25619 9.88000 0.070867 -0.099735 0.106637 8.41036 2.79941 9.88000 0.070867 0.099735 0.106637 3.48941 10.74306 9.83941 0.018502 0.074005 -0.187737 3.48941 5.31254 9.83941 0.018502 -0.074005 -0.187737 1.43191 8.02780 2.81201 0.020025 0.000000 -0.011904 7.66211 8.02780 4.94348 -0.008636 0.000000 0.009669 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0.032100 0.047687 0.006188 1.31955 11.04438 4.93623 0.078702 0.029274 -0.000536 1.31955 5.01122 4.93623 0.078702 -0.029274 -0.000536 5.40863 8.02780 9.81879 -0.004157 0.000000 -0.010522 6.26846 8.02780 8.51402 -0.034815 0.000000 0.063337 6.24218 0.00000 6.32202 0.037197 0.000000 -0.025304 1.05362 0.00000 9.68767 0.002520 0.000000 0.023676 5.71915 0.00000 7.78989 -0.077569 0.000000 0.086998 1.51754 0.00000 8.19689 -0.010608 0.000000 0.059320 1.51992 2.63084 2.73294 0.056864 -0.049735 0.059946 1.51992 13.42476 2.73294 0.056864 0.049735 0.059946 0.53638 2.14513 1.62588 -0.018229 -0.038052 -0.050909 0.53638 13.91047 1.62588 -0.018229 0.038052 -0.050909 4.51236 13.64632 9.40092 0.001792 -0.013932 0.007299 4.51236 2.40928 9.40092 0.001792 0.013932 0.007299 6.03935 14.19476 9.17771 -0.036603 -0.028771 0.064243 6.03935 1.86084 9.17771 -0.036603 0.028771 0.064243 9.29011 10.49961 9.21631 -0.046125 0.000263 0.049501 9.29011 5.55599 9.21631 -0.046125 -0.000263 0.049501 1.16874 9.85817 8.98521 -0.065336 -0.016037 0.038846 1.16874 6.19743 8.98521 -0.065336 0.016037 0.038846 7.41520 2.04811 1.82235 0.006260 0.048524 0.027838 7.41520 14.00749 1.82235 0.006260 -0.048524 0.027838 7.16758 3.50740 1.21369 -0.099976 0.030161 0.094623 7.16758 12.54820 1.21369 -0.099976 -0.030161 0.094623 5.88320 0.00000 3.79646 0.004205 0.000000 0.003528 1.14827 0.00000 11.94392 -0.004466 0.000000 0.007585 4.52993 0.00000 4.63559 0.024755 0.000000 -0.020249 2.63918 0.00000 11.45786 0.039178 0.000000 0.100400 ----------------------------------------------------------------------------------- total drift: 0.128579 0.000000 0.231972 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8133464916 eV energy without entropy= -679.8133464916 energy(sigma->0) = -679.81334649 d Force = 0.5814878E-02[ 0.180E-02, 0.983E-02] d Energy = 0.5930111E-02-0.115E-03 d Force = 0.8906099E+02[ 0.891E+02, 0.891E+02] d Ewald = 0.8906100E+02-0.899E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1880780E-01 (-0.2633011E+00) number of electron 559.9999950 magnetization augmentation part 34.9278936 magnetization free energy = -0.670130644904E+03 energy without entropy= -0.670130644904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.6102340E-02 (-0.7421816E-02) number of electron 559.9999950 magnetization augmentation part 34.9282403 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8913 0.8913 free energy = -0.670136747244E+03 energy without entropy= -0.670136747244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3893856E-03 (-0.2304870E-03) number of electron 559.9999950 magnetization augmentation part 34.9280583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2498 1.0879 1.4117 free energy = -0.670136357859E+03 energy without entropy= -0.670136357859E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1517665E-03 (-0.1376944E-03) number of electron 559.9999950 magnetization augmentation part 34.9283278 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2256 1.8493 0.9268 0.9005 free energy = -0.670136206092E+03 energy without entropy= -0.670136206092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 55( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2249886E-05 (-0.2312274E-04) number of electron 559.9999950 magnetization augmentation part 34.9283278 magnetization free energy = -0.670136203842E+03 energy without entropy= -0.670136203842E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9186 2 -39.9466 3 -39.6224 4 -39.6224 5 -39.8776 6 -40.6836 7 -40.5548 8 -40.5548 9 -44.2462 10 -44.2462 11 -42.2470 12 -42.2470 13 -42.2267 14 -42.4464 15 -42.2027 16 -42.2027 17 -99.0614 18 -99.0614 19 -98.8585 20 -98.8585 21 -97.0440 22 -97.0440 23 -97.0430 24 -97.0430 25 -98.3011 26 -98.1601 27 -98.2111 28 -98.2111 29 -98.2993 30 -97.5854 31 -98.0154 32 -98.0154 33 -78.3558 34 -78.3558 35 -78.5427 36 -78.5427 37 -78.5094 38 -78.5094 39 -78.6692 40 -78.6692 41 -78.4943 42 -78.4943 43 -78.5288 44 -78.5288 45 -78.9247 46 -78.9247 47 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----------------------------------------------------------------------------------------------- 0.543E+02 0.664E-10 0.183E+03 0.126E-11 -.365E-12 -.441E-11 -.540E+02 0.000E+00 -.183E+03 -.777E-01 -.259E-11 0.122E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.98522 8.02780 1.81732 -0.035309 0.000000 -0.073569 4.57172 8.02780 4.10937 -0.026128 0.000000 -0.016586 5.65670 13.03153 4.41285 0.026261 0.042100 -0.017428 5.65670 3.02407 4.41285 0.026261 -0.042100 -0.017428 0.11871 0.00000 4.25157 -0.017760 0.000000 0.048952 3.63902 0.00000 1.58806 -0.034229 0.000000 -0.048908 2.87420 5.03542 2.18186 0.037055 0.019560 0.024483 2.87420 11.02018 2.18186 0.037055 -0.019560 0.024483 8.97909 12.19976 3.33152 -0.064268 0.084733 0.108373 8.97909 3.85584 3.33152 -0.064268 -0.084733 0.108373 1.25501 12.10853 8.02749 0.064180 -0.006068 -0.009344 1.25501 3.94707 8.02749 0.064180 0.006068 -0.009344 8.36129 0.00000 8.24070 0.030668 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0.006622 0.038032 -0.028761 4.55435 11.86261 6.58989 -0.010265 -0.139650 0.016801 4.55435 4.19299 6.58989 -0.010265 0.139650 0.016801 9.37402 12.24333 6.43202 -0.155070 0.200804 -0.001613 9.37402 3.81227 6.43202 -0.155070 -0.200804 -0.001613 7.10333 13.14898 6.62006 0.091940 -0.086378 0.017639 7.10333 2.90662 6.62006 0.091940 0.086378 0.017639 9.03581 14.67378 6.63463 0.039995 -0.096426 0.027638 9.03581 1.38182 6.63463 0.039995 0.096426 0.027638 4.16154 9.43569 6.51490 -0.067095 0.138622 -0.010917 4.16154 6.61991 6.51490 -0.067095 -0.138622 -0.010917 2.29010 11.03685 6.23329 0.065000 -0.035308 0.051011 2.29010 5.01875 6.23329 0.065000 0.035308 0.051011 8.40164 13.54864 4.62194 0.106046 -0.133347 -0.032887 8.40164 2.50696 4.62194 0.106046 0.133347 -0.032887 3.99141 10.75608 4.50883 -0.014823 -0.040843 -0.058139 3.99141 5.29952 4.50883 -0.014823 0.040843 -0.058139 1.63493 8.02780 6.95749 -0.015520 0.000000 0.015391 7.70368 10.67239 3.48167 -0.061049 -0.001503 -0.006993 7.70368 5.38321 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13.25289 11.31901 0.008037 0.055855 -0.001586 8.48124 2.80271 11.31901 0.008037 -0.055855 -0.001586 3.37971 10.70639 11.27013 -0.003441 -0.037014 0.044346 3.37971 5.34921 11.27013 -0.003441 0.037014 0.044346 5.35691 8.02780 8.84772 0.003142 0.000000 0.000761 6.53188 0.00000 7.26115 -0.054408 0.000000 0.005007 0.71913 0.00000 8.74671 -0.000350 0.000000 -0.000288 0.77133 2.96940 2.13179 -0.022947 0.027148 -0.032785 0.77133 13.08620 2.13179 -0.022947 -0.027148 -0.032785 5.22063 13.79641 8.74802 -0.010708 -0.064353 0.004507 5.22063 2.25919 8.74802 -0.010708 0.064353 0.004507 0.36032 10.27237 8.54190 0.018904 0.035513 -0.006693 0.36032 5.78323 8.54190 0.018904 -0.035513 -0.006693 7.54366 3.02690 1.97455 0.000308 0.037552 -0.007707 7.54366 13.02870 1.97455 0.000308 -0.037552 -0.007707 5.50467 0.00000 4.71608 0.005538 0.000000 -0.016966 1.71783 0.00000 11.16111 0.035965 0.000000 0.084328 1.50321 8.02780 5.99851 -0.016276 0.000000 -0.039093 0.75177 8.02780 7.36810 0.043040 0.000000 0.060101 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1.05442 0.00000 9.68876 0.017010 0.000000 0.064549 5.71759 0.00000 7.79170 -0.000015 0.000000 0.035875 1.51710 0.00000 8.19877 0.043310 0.000000 0.026404 1.52020 2.63087 2.73076 0.004307 -0.021848 0.020890 1.52020 13.42473 2.73076 0.004307 0.021848 0.020890 0.53449 2.14604 1.62435 -0.020569 -0.026510 -0.047835 0.53449 13.90956 1.62435 -0.020569 0.026510 -0.047835 4.51025 13.64258 9.40080 0.013250 -0.011576 -0.007627 4.51025 2.41302 9.40080 0.013250 0.011576 -0.007627 6.03629 14.19405 9.18210 -0.019590 -0.026368 0.064500 6.03629 1.86155 9.18210 -0.019590 0.026368 0.064500 9.29028 10.50256 9.21783 0.002236 -0.015128 -0.012249 9.29028 5.55304 9.21783 0.002236 0.015128 -0.012249 1.16696 9.85819 8.98611 -0.055630 -0.016529 0.036004 1.16696 6.19741 8.98611 -0.055630 0.016529 0.036004 7.41375 2.05125 1.82106 0.002379 0.017695 0.022068 7.41375 14.00435 1.82106 0.002379 -0.017695 0.022068 7.16255 3.51152 1.21945 -0.123886 0.061891 0.044639 7.16255 12.54408 1.21945 -0.123886 -0.061891 0.044639 5.88367 0.00000 3.79534 -0.008809 0.000000 0.050343 1.14526 0.00000 11.94609 0.007041 0.000000 -0.014373 4.53040 0.00000 4.63357 0.021349 0.000000 -0.012396 2.63960 0.00000 11.46478 -0.113138 0.000000 0.046470 ----------------------------------------------------------------------------------- total drift: 0.148520 0.000000 0.276373 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8328567391 eV energy without entropy= -679.8328567391 energy(sigma->0) = -679.83285674 d Force = 0.1951566E-01[ 0.152E-01, 0.238E-01] d Energy = 0.1951025E-01 0.541E-05 d Force = 0.6967160E+02[ 0.697E+02, 0.697E+02] d Ewald = 0.6967159E+02 0.133E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.019510 1 .order -0.019516 -0.023840 -0.015191 (g-gl).g = 0.582E-01 g.g = 0.790E-01 gl.gl = 0.144E+00 g(Force) = 0.790E-01 g(Stress)= 0.000E+00 ortho = 0.109E-01 gamma = 0.40511 trial = 0.28583 opt step = 0.78789 (harmonic = 0.78789) maximal distance =0.01909333 next E = -679.846204 (d E = -0.03286) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4859483E-02 (-0.8116150E+00) number of electron 559.9999907 magnetization augmentation part 34.9275066 magnetization free energy = -0.670141065575E+03 energy without entropy= -0.670141065575E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1871974E-01 (-0.2276030E-01) number of electron 559.9999907 magnetization augmentation part 34.9282693 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8960 0.8960 free energy = -0.670159785318E+03 energy without entropy= -0.670159785318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1278626E-02 (-0.6933882E-03) number of electron 559.9999907 magnetization augmentation part 34.9274587 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2581 1.0696 1.4466 free energy = -0.670158506692E+03 energy without entropy= -0.670158506692E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5406723E-03 (-0.4302290E-03) number of electron 559.9999907 magnetization augmentation part 34.9276538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2332 1.8670 0.9162 0.9162 free energy = -0.670157966020E+03 energy without entropy= -0.670157966020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 56( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3192531E-04 (-0.7718963E-04) number of electron 559.9999907 magnetization augmentation part 34.9276538 magnetization free energy = -0.670157934094E+03 energy without entropy= -0.670157934094E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9223 2 -39.9614 3 -39.6299 4 -39.6299 5 -39.8928 6 -40.6770 7 -40.5484 8 -40.5484 9 -44.2319 10 -44.2319 11 -42.2520 12 -42.2520 13 -42.2251 14 -42.4863 15 -42.2167 16 -42.2167 17 -99.0698 18 -99.0698 19 -98.8752 20 -98.8752 21 -97.0408 22 -97.0408 23 -97.0430 24 -97.0430 25 -98.2986 26 -98.1753 27 -98.2205 28 -98.2205 29 -98.2880 30 -97.5793 31 -98.0163 32 -98.0163 33 -78.3562 34 -78.3562 35 -78.5031 36 -78.5031 37 -78.5269 38 -78.5269 39 -78.6825 40 -78.6825 41 -78.5357 42 -78.5357 43 -78.5505 44 -78.5505 45 -78.9653 46 -78.9653 47 -78.3706 48 -78.3706 49 -79.2969 50 -80.1930 51 -80.1930 52 -78.8181 53 -78.8181 54 -79.1237 55 -79.1237 56 -79.9421 57 -79.9421 58 -76.8265 59 -76.8265 60 -76.8316 61 -76.8316 62 -76.7612 63 -76.7612 64 -76.9511 65 -76.9511 66 -77.0618 67 -77.0618 68 -76.7714 69 -76.7714 70 -76.1518 71 -76.1518 72 -76.0996 73 -76.0996 74 -78.6636 75 -78.5169 76 -78.0071 77 -80.2246 78 -80.2246 79 -78.2058 80 -78.2058 81 -78.2633 82 -78.2633 83 -80.5820 84 -80.5820 85 -79.5294 86 -78.1975 87 -43.4209 88 -42.9950 89 -43.1672 90 -43.1672 91 -43.3937 92 -43.3937 93 -42.6609 94 -42.6609 95 -42.3821 96 -42.3821 97 -42.9644 98 -42.9644 99 -42.8278 100 -42.8278 101 -43.6780 102 -43.6780 103 -42.4542 104 -42.4542 105 -42.4069 106 -42.6892 107 -42.1887 108 -41.0378 109 -42.4205 110 -42.3397 111 -43.1480 112 -43.1480 113 -43.4636 114 -43.4636 115 -41.9688 116 -41.9688 117 -41.2434 118 -41.2434 119 -41.8997 120 -41.8997 121 -41.2552 122 -41.2552 123 -43.7306 124 -43.7306 125 -44.3926 126 -44.3926 127 -42.9431 128 -42.0323 129 -43.4040 130 -42.1918 E-fermi : -2.5346 XC(G=0): -3.9065 alpha+bet : -3.0568 Fermi energy: -2.5346190887 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.6308 2.00000 2 -33.3950 2.00000 3 -33.2711 2.00000 4 -33.2710 2.00000 5 -32.6828 2.00000 6 -32.6114 2.00000 7 -32.3725 2.00000 8 -32.3723 2.00000 9 -27.4603 2.00000 10 -27.4528 2.00000 11 -27.1942 2.00000 12 -27.1885 2.00000 13 -25.4612 2.00000 14 -25.4537 2.00000 15 -25.4178 2.00000 16 -25.4127 2.00000 17 -25.1937 2.00000 18 -25.1919 2.00000 19 -24.7839 2.00000 20 -24.7820 2.00000 21 -24.7212 2.00000 22 -24.7175 2.00000 23 -24.4679 2.00000 24 -24.4657 2.00000 25 -24.1822 2.00000 26 -24.0081 2.00000 27 -23.8433 2.00000 28 -23.8211 2.00000 29 -23.6603 2.00000 30 -23.6255 2.00000 31 -23.3718 2.00000 32 -23.3396 2.00000 33 -23.3234 2.00000 34 -23.3171 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0.101E+03 0.123E-14 0.178E+03 -.789E+01 0.000E+00 -.244E+01 0.166E-02 -.804E-14 -.145E-02 ----------------------------------------------------------------------------------------------- 0.566E+02 0.585E-10 0.184E+03 -.284E-13 -.797E-13 0.284E-11 -.563E+02 0.000E+00 -.184E+03 -.124E+00 -.127E-11 0.821E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.98500 8.02780 1.80453 -0.039925 0.000000 -0.066757 4.56907 8.02780 4.10986 -0.019635 0.000000 -0.027385 5.65777 13.03387 4.41533 0.019812 0.037548 -0.022864 5.65777 3.02173 4.41533 0.019812 -0.037548 -0.022864 0.12178 0.00000 4.25480 -0.014973 0.000000 0.033970 3.63411 0.00000 1.58100 -0.026341 0.000000 -0.056252 2.87492 5.03716 2.18010 0.025848 0.013370 0.016921 2.87492 11.01844 2.18010 0.025848 -0.013370 0.016921 8.97760 12.20063 3.33321 -0.030433 0.021522 0.051255 8.97760 3.85497 3.33321 -0.030433 -0.021522 0.051255 1.25894 12.10897 8.02629 0.018126 0.022079 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3.51877 1.22958 -0.165894 0.116189 -0.037849 7.15370 12.53683 1.22958 -0.165894 -0.116189 -0.037849 5.88449 0.00000 3.79337 -0.031105 0.000000 0.131283 1.13997 0.00000 11.94989 0.026939 0.000000 -0.050686 4.53125 0.00000 4.63004 0.016278 0.000000 0.002130 2.64032 0.00000 11.47695 -0.372139 0.000000 -0.047470 ----------------------------------------------------------------------------------- total drift: 0.180249 0.000000 0.275419 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8459443299 eV energy without entropy= -679.8459443299 energy(sigma->0) = -679.84594433 d Force = 0.1357223E-01[ 0.462E-03, 0.267E-01] d Energy = 0.1308759E-01 0.485E-03 d Force = 0.1224637E+03[ 0.123E+03, 0.122E+03] d Ewald = 0.1224637E+03 0.730E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1357203E-01 (-0.1989520E+00) number of electron 559.9999897 magnetization augmentation part 34.9309366 magnetization free energy = -0.670171538046E+03 energy without entropy= -0.670171538046E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4855570E-02 (-0.5698963E-02) number of electron 559.9999897 magnetization augmentation part 34.9304047 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9288 0.9288 free energy = -0.670176393616E+03 energy without entropy= -0.670176393616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2737835E-03 (-0.1609259E-03) number of electron 559.9999897 magnetization augmentation part 34.9305375 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3798 1.0304 1.7292 free energy = -0.670176119833E+03 energy without entropy= -0.670176119833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4908002E-04 (-0.1234216E-03) number of electron 559.9999897 magnetization augmentation part 34.9312465 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2794 2.0638 0.9214 0.8532 free energy = -0.670176070753E+03 energy without entropy= -0.670176070753E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 57( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.7757000E-05 (-0.1976082E-04) number of electron 559.9999897 magnetization augmentation part 34.9312465 magnetization free energy = -0.670176078510E+03 energy without entropy= -0.670176078510E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9248 2 -39.9682 3 -39.6360 4 -39.6360 5 -39.9007 6 -40.6728 7 -40.5466 8 -40.5466 9 -44.2252 10 -44.2252 11 -42.2573 12 -42.2573 13 -42.2348 14 -42.4892 15 -42.2228 16 -42.2228 17 -99.0727 18 -99.0727 19 -98.8768 20 -98.8768 21 -97.0411 22 -97.0411 23 -97.0486 24 -97.0486 25 -98.3017 26 -98.1749 27 -98.2229 28 -98.2229 29 -98.2813 30 -97.5765 31 -98.0202 32 -98.0202 33 -78.3642 34 -78.3642 35 -78.5090 36 -78.5090 37 -78.5255 38 -78.5255 39 -78.6892 40 -78.6892 41 -78.5271 42 -78.5271 43 -78.5557 44 -78.5557 45 -78.9760 46 -78.9760 47 -78.3800 48 -78.3800 49 -79.3027 50 -80.1911 51 -80.1911 52 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0.186E+03 0.186E-11 -.353E-12 -.162E-11 -.582E+02 0.000E+00 -.185E+03 -.779E-02 0.469E-11 0.305E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.98461 8.02780 1.79833 -0.046899 0.000000 -0.069319 4.56775 8.02780 4.10988 -0.017576 0.000000 -0.023162 5.65839 13.03519 4.41627 0.022136 0.037438 -0.022037 5.65839 3.02041 4.41627 0.022136 -0.037438 -0.022037 0.12304 0.00000 4.25649 -0.013542 0.000000 0.028063 3.63173 0.00000 1.57744 -0.024225 0.000000 -0.058348 2.87543 5.03803 2.17944 0.019325 0.009185 0.015434 2.87543 11.01757 2.17944 0.019325 -0.009185 0.015434 8.97671 12.20117 3.33434 -0.013986 -0.009892 0.021057 8.97671 3.85443 3.33434 -0.013986 0.009892 0.021057 1.26083 12.10933 8.02566 0.004912 0.024225 -0.013319 1.26083 3.94627 8.02566 0.004912 -0.024225 -0.013319 8.36037 0.00000 8.24719 0.040580 0.000000 0.045439 3.46940 8.02780 8.04074 0.027748 0.000000 -0.003304 6.00580 11.93288 8.20713 -0.001258 -0.020048 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0.00000 8.20331 0.113933 0.000000 -0.015938 1.52028 2.63112 2.72488 -0.098647 0.033912 -0.056654 1.52028 13.42448 2.72488 -0.098647 -0.033912 -0.056654 0.52952 2.14830 1.62015 -0.020634 0.011179 -0.033024 0.52952 13.90730 1.62015 -0.020634 -0.011179 -0.033024 4.50513 13.63302 9.40025 0.016515 -0.012623 -0.023358 4.50513 2.42258 9.40025 0.016515 0.012623 -0.023358 6.02857 14.19208 9.19374 -0.001500 -0.032131 0.051654 6.02857 1.86352 9.19374 -0.001500 0.032131 0.051654 9.29134 10.50977 9.22081 0.057260 -0.031515 -0.099280 9.29134 5.54583 9.22081 0.057260 0.031515 -0.099280 1.16216 9.85810 8.98863 -0.029007 -0.014973 0.026699 1.16216 6.19750 8.98863 -0.029007 0.014973 0.026699 7.41005 2.05894 1.81787 -0.004620 -0.042629 0.009141 7.41005 13.99666 1.81787 -0.004620 0.042629 0.009141 7.14855 3.52285 1.23382 -0.152174 0.102268 -0.013170 7.14855 12.53275 1.23382 -0.152174 -0.102268 -0.013170 5.88463 0.00000 3.79345 -0.017979 0.000000 0.103654 1.13781 0.00000 11.95122 0.025895 0.000000 -0.045573 4.53174 0.00000 4.62848 0.021627 0.000000 0.005471 2.63793 0.00000 11.48203 -0.256842 0.000000 -0.007049 ----------------------------------------------------------------------------------- total drift: 0.124898 0.000000 0.330802 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8600993944 eV energy without entropy= -679.8600993944 energy(sigma->0) = -679.86009939 d Force = 0.1411499E-01[ 0.116E-01, 0.167E-01] d Energy = 0.1415506E-01-0.401E-04 d Force = 0.5612851E+02[ 0.561E+02, 0.561E+02] d Ewald = 0.5612852E+02-0.468E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014155 1 .order -0.014115 -0.016662 -0.011568 (g-gl).g = 0.117E+00 g.g = 0.109E+00 gl.gl = 0.790E-01 g(Force) = 0.109E+00 g(Stress)= 0.000E+00 ortho = 0.919E-03 gamma = 1.47942 trial = 0.15141 opt step = 0.49522 (harmonic = 0.49522) maximal distance =0.01662026 next E = -679.873194 (d E = -0.02725) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1110040E-02 (-0.1027892E+01) number of electron 559.9999893 magnetization augmentation part 34.9383895 magnetization free energy = -0.670174960713E+03 energy without entropy= -0.670174960713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2484458E-01 (-0.2919226E-01) number of electron 559.9999893 magnetization augmentation part 34.9376869 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9263 0.9263 free energy = -0.670199805293E+03 energy without entropy= -0.670199805293E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1510021E-02 (-0.8496744E-03) number of electron 559.9999893 magnetization augmentation part 34.9371072 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3510 1.0467 1.6554 free energy = -0.670198295272E+03 energy without entropy= -0.670198295272E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5024193E-03 (-0.5901831E-03) number of electron 559.9999893 magnetization augmentation part 34.9383634 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 2.0569 0.9373 0.8331 free energy = -0.670197792853E+03 energy without entropy= -0.670197792853E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 58( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2537790E-04 (-0.9623256E-04) number of electron 559.9999893 magnetization augmentation part 34.9383634 magnetization free energy = -0.670197767475E+03 energy without entropy= -0.670197767475E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9329 2 -39.9740 3 -39.6446 4 -39.6446 5 -39.9126 6 -40.6657 7 -40.5465 8 -40.5465 9 -44.2132 10 -44.2132 11 -42.2656 12 -42.2656 13 -42.2560 14 -42.4787 15 -42.2296 16 -42.2296 17 -99.0767 18 -99.0767 19 -98.8747 20 -98.8747 21 -97.0370 22 -97.0370 23 -97.0540 24 -97.0540 25 -98.3077 26 -98.1725 27 -98.2283 28 -98.2283 29 -98.2666 30 -97.5724 31 -98.0296 32 -98.0296 33 -78.3757 34 -78.3757 35 -78.5223 36 -78.5223 37 -78.5206 38 -78.5206 39 -78.6977 40 -78.6977 41 -78.5031 42 -78.5031 43 -78.5625 44 -78.5625 45 -78.9943 46 -78.9943 47 -78.3901 48 -78.3901 49 -79.3038 50 -80.1869 51 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0.623E+02 0.849E-10 0.189E+03 -.739E-12 0.572E-13 0.995E-12 -.622E+02 0.000E+00 -.188E+03 0.253E-02 -.174E-11 -.927E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.98373 8.02780 1.78427 -0.057753 0.000000 -0.057543 4.56473 8.02780 4.10991 -0.017193 0.000000 -0.015550 5.65979 13.03817 4.41841 0.022021 0.032848 -0.022108 5.65979 3.01743 4.41841 0.022021 -0.032848 -0.022108 0.12590 0.00000 4.26033 -0.010466 0.000000 0.019007 3.62632 0.00000 1.56936 -0.013678 0.000000 -0.057063 2.87658 5.04001 2.17794 0.007931 0.005521 0.010740 2.87658 11.01559 2.17794 0.007931 -0.005521 0.010740 8.97470 12.20241 3.33690 0.018447 -0.077839 -0.045891 8.97470 3.85319 3.33690 0.018447 0.077839 -0.045891 1.26512 12.11014 8.02421 -0.027417 0.027072 -0.008452 1.26512 3.94546 8.02421 -0.027417 -0.027072 -0.008452 8.36022 0.00000 8.25221 0.029636 0.000000 0.049706 3.46896 8.02780 8.03863 0.020425 0.000000 -0.003378 6.01020 11.93281 8.20753 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1.51851 0.00000 8.20612 0.054484 0.000000 0.021478 1.51935 2.63160 2.72024 -0.125155 0.048944 -0.077096 1.51935 13.42400 2.72024 -0.125155 -0.048944 -0.077096 0.52575 2.14982 1.61672 -0.012625 0.048007 -0.011225 0.52575 13.90578 1.61672 -0.012625 -0.048007 -0.011225 4.50193 13.62623 9.39948 -0.022673 -0.023642 0.000211 4.50193 2.42937 9.39948 -0.022673 0.023642 0.000211 6.02326 14.19044 9.20262 -0.029330 -0.056110 0.022060 6.02326 1.86516 9.20262 -0.029330 0.056110 0.022060 9.29307 10.51433 9.22153 -0.008059 -0.009315 -0.053528 9.29307 5.54127 9.22153 -0.008059 0.009315 -0.053528 1.15835 9.85783 8.99076 -0.008910 -0.009503 0.015000 1.15835 6.19777 8.99076 -0.008910 0.009503 0.015000 7.40740 2.06390 1.81575 -0.005676 -0.054824 0.007864 7.40740 13.99170 1.81575 -0.005676 0.054824 0.007864 7.13683 3.53211 1.24345 -0.117276 0.065729 0.047596 7.13683 12.52349 1.24345 -0.117276 -0.065729 0.047596 5.88495 0.00000 3.79364 0.010207 0.000000 0.044437 1.13290 0.00000 11.95423 0.025412 0.000000 -0.036065 4.53286 0.00000 4.62494 0.031688 0.000000 0.015074 2.63249 0.00000 11.49357 0.010791 0.000000 0.086799 ----------------------------------------------------------------------------------- total drift: 0.138421 0.000000 0.286159 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8726227744 eV energy without entropy= -679.8726227744 energy(sigma->0) = -679.87262277 d Force = 0.1258906E-01[-0.109E-02, 0.263E-01] d Energy = 0.1252338E-01 0.657E-04 d Force = 0.1274835E+03[ 0.128E+03, 0.127E+03] d Ewald = 0.1274835E+03-0.193E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1085762E-01 (-0.1163673E+00) number of electron 559.9999894 magnetization augmentation part 34.9391568 magnetization free energy = -0.670208650475E+03 energy without entropy= -0.670208650475E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2936912E-02 (-0.3476816E-02) number of electron 559.9999894 magnetization augmentation part 34.9397343 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9337 0.9337 free energy = -0.670211587387E+03 energy without entropy= -0.670211587387E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1722952E-03 (-0.9430400E-04) number of electron 559.9999894 magnetization augmentation part 34.9391550 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3921 1.0625 1.7217 free energy = -0.670211415092E+03 energy without entropy= -0.670211415092E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 59( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1931108E-04 (-0.5697546E-04) number of electron 559.9999894 magnetization augmentation part 34.9391550 magnetization free energy = -0.670211395780E+03 energy without entropy= -0.670211395780E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9397 2 -39.9779 3 -39.6481 4 -39.6481 5 -39.9131 6 -40.6610 7 -40.5505 8 -40.5505 9 -44.2160 10 -44.2160 11 -42.2606 12 -42.2606 13 -42.2659 14 -42.4710 15 -42.2327 16 -42.2327 17 -99.0782 18 -99.0782 19 -98.8718 20 -98.8718 21 -97.0378 22 -97.0378 23 -97.0549 24 -97.0549 25 -98.3124 26 -98.1696 27 -98.2226 28 -98.2226 29 -98.2635 30 -97.5691 31 -98.0376 32 -98.0376 33 -78.3774 34 -78.3774 35 -78.5118 36 -78.5118 37 -78.5328 38 -78.5328 39 -78.7014 40 -78.7014 41 -78.4877 42 -78.4877 43 -78.5548 44 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----------------------------------------------------------------------------------------------- 0.620E+02 0.597E-10 0.189E+03 0.767E-12 0.613E-13 0.138E-10 -.620E+02 0.000E+00 -.189E+03 -.338E-01 0.874E-11 -.190E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.98282 8.02780 1.77909 -0.054822 0.000000 -0.057478 4.56357 8.02780 4.10976 -0.014789 0.000000 -0.011065 5.66048 13.03949 4.41886 0.018572 0.033795 -0.023538 5.66048 3.01611 4.41886 0.018572 -0.033795 -0.023538 0.12672 0.00000 4.26178 -0.009659 0.000000 0.018653 3.62442 0.00000 1.56613 -0.015097 0.000000 -0.062338 2.87704 5.04072 2.17756 0.003391 0.003659 0.011830 2.87704 11.01488 2.17756 0.003391 -0.003659 0.011830 8.97424 12.20199 3.33724 0.022915 -0.072768 -0.041000 8.97424 3.85361 3.33724 0.022915 0.072768 -0.041000 1.26622 12.11069 8.02365 -0.033100 0.024461 -0.005733 1.26622 3.94491 8.02365 -0.033100 -0.024461 -0.005733 8.36049 0.00000 8.25437 0.027781 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8.49573 13.25588 11.32712 0.018457 -0.029787 -0.035754 8.49573 2.79972 11.32712 0.018457 0.029787 -0.035754 3.37196 10.70175 11.27224 -0.023650 0.070811 -0.021410 3.37196 5.35385 11.27224 -0.023650 -0.070811 -0.021410 5.34975 8.02780 8.84765 0.016093 0.000000 -0.045996 6.52858 0.00000 7.27020 0.030129 0.000000 0.004263 0.72201 0.00000 8.75673 0.048570 0.000000 0.019184 0.76504 2.97575 2.12225 0.046971 -0.060932 0.013699 0.76504 13.07985 2.12225 0.046971 0.060932 0.013699 5.21801 13.78576 8.75609 0.042675 -0.013817 0.008243 5.21801 2.26984 8.75609 0.042675 0.013817 0.008243 0.35969 10.28176 8.54353 0.040079 0.004601 0.001528 0.35969 5.77384 8.54353 0.040079 -0.004601 0.001528 7.54272 3.03673 1.97846 -0.022101 0.030206 -0.039220 7.54272 13.01887 1.97846 -0.022101 -0.030206 -0.039220 5.50727 0.00000 4.71457 -0.005496 0.000000 0.013587 1.71702 0.00000 11.18074 -0.084760 0.000000 -0.026436 1.48537 8.02780 5.99715 -0.016070 0.000000 0.032424 0.74222 8.02780 7.37300 0.034164 0.000000 0.054424 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1.05973 0.00000 9.69884 -0.001250 0.000000 0.034203 5.71396 0.00000 7.79914 -0.028592 0.000000 0.021721 1.51958 0.00000 8.20726 0.019292 0.000000 0.043445 1.51772 2.63228 2.71791 -0.066308 0.017561 -0.034175 1.51772 13.42332 2.71791 -0.066308 -0.017561 -0.034175 0.52440 2.15082 1.61549 -0.009720 0.037012 -0.012870 0.52440 13.90478 1.61549 -0.009720 -0.037012 -0.012870 4.50066 13.62377 9.39923 -0.014560 -0.023111 -0.008844 4.50066 2.43183 9.39923 -0.014560 0.023111 -0.008844 6.02122 14.18931 9.20574 -0.013590 -0.048692 0.027448 6.02122 1.86629 9.20574 -0.013590 0.048692 0.027448 9.29354 10.51572 9.22120 -0.052377 0.008143 -0.008218 9.29354 5.53988 9.22120 -0.052377 -0.008143 -0.008218 1.15702 9.85765 8.99161 -0.007061 -0.005047 0.012657 1.15702 6.19795 8.99161 -0.007061 0.005047 0.012657 7.40648 2.06494 1.81515 -0.000277 -0.010077 0.014828 7.40648 13.99066 1.81515 -0.000277 0.010077 0.014828 7.13178 3.53582 1.24708 -0.102354 0.049076 0.070713 7.13178 12.51978 1.24708 -0.102354 -0.049076 0.070713 5.88517 0.00000 3.79417 0.026147 0.000000 0.001830 1.13158 0.00000 11.95483 -0.023945 0.000000 0.029155 4.53356 0.00000 4.62395 0.017891 0.000000 0.013636 2.63084 0.00000 11.49824 0.032957 0.000000 0.092070 ----------------------------------------------------------------------------------- total drift: 0.029896 0.000000 0.190917 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8832160272 eV energy without entropy= -679.8832160272 energy(sigma->0) = -679.88321603 d Force = 0.1028563E-01[ 0.781E-02, 0.128E-01] d Energy = 0.1059325E-01-0.308E-03 d Force = 0.4272712E+02[ 0.427E+02, 0.427E+02] d Ewald = 0.4272713E+02-0.105E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010593 1 .order -0.010286 -0.012758 -0.007813 (g-gl).g = 0.551E-01 g.g = 0.596E-01 gl.gl = 0.109E+00 g(Force) = 0.596E-01 g(Stress)= 0.000E+00 ortho =-0.317E-02 gamma = 0.50718 trial = 0.22017 opt step = 0.56803 (harmonic = 0.56803) maximal distance =0.01204740 next E = -679.889081 (d E = -0.01646) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5513996E-02 (-0.2912283E+00) number of electron 559.9999897 magnetization augmentation part 34.9415123 magnetization free energy = -0.670216929087E+03 energy without entropy= -0.670216929087E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7180087E-02 (-0.8556908E-02) number of electron 559.9999897 magnetization augmentation part 34.9426344 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9464 0.9464 free energy = -0.670224109174E+03 energy without entropy= -0.670224109174E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.5033377E-03 (-0.2336851E-03) number of electron 559.9999897 magnetization augmentation part 34.9416125 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3871 1.0629 1.7113 free energy = -0.670223605837E+03 energy without entropy= -0.670223605837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1377433E-03 (-0.1403035E-03) number of electron 559.9999897 magnetization augmentation part 34.9420145 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3505 2.1330 0.9592 0.9592 free energy = -0.670223468093E+03 energy without entropy= -0.670223468093E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 60( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2919376E-05 (-0.2378244E-04) number of electron 559.9999897 magnetization augmentation part 34.9420145 magnetization free energy = -0.670223465174E+03 energy without entropy= -0.670223465174E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9529 2 -39.9839 3 -39.6519 4 -39.6519 5 -39.9096 6 -40.6531 7 -40.5594 8 -40.5594 9 -44.2228 10 -44.2228 11 -42.2484 12 -42.2484 13 -42.2798 14 -42.4555 15 -42.2362 16 -42.2362 17 -99.0757 18 -99.0757 19 -98.8651 20 -98.8651 21 -97.0382 22 -97.0382 23 -97.0513 24 -97.0513 25 -98.3208 26 -98.1673 27 -98.2127 28 -98.2127 29 -98.2574 30 -97.5645 31 -98.0517 32 -98.0517 33 -78.3746 34 -78.3746 35 -78.5052 36 -78.5052 37 -78.5477 38 -78.5477 39 -78.7030 40 -78.7030 41 -78.4591 42 -78.4591 43 -78.5391 44 -78.5391 45 -78.9782 46 -78.9782 47 -78.4259 48 -78.4259 49 -79.2905 50 -80.1956 51 -80.1956 52 -78.8417 53 -78.8417 54 -79.1216 55 -79.1216 56 -79.9654 57 -79.9654 58 -76.8361 59 -76.8361 60 -76.8095 61 -76.8095 62 -76.7350 63 -76.7350 64 -76.9867 65 -76.9867 66 -77.0029 67 -77.0029 68 -76.7852 69 -76.7852 70 -76.1399 71 -76.1399 72 -76.1288 73 -76.1288 74 -78.6533 75 -78.5665 76 -78.0213 77 -80.2341 78 -80.2341 79 -78.2428 80 -78.2428 81 -78.2681 82 -78.2681 83 -80.5643 84 -80.5643 85 -79.5374 86 -78.2054 87 -43.4077 88 -43.0009 89 -43.1750 90 -43.1750 91 -43.4414 92 -43.4414 93 -42.6916 94 -42.6916 95 -42.3948 96 -42.3948 97 -42.9508 98 -42.9508 99 -42.7687 100 -42.7687 101 -43.6682 102 -43.6682 103 -42.5546 104 -42.5546 105 -42.4164 106 -42.6722 107 -42.2648 108 -40.9976 109 -42.5278 110 -42.3042 111 -43.2156 112 -43.2156 113 -43.4550 114 -43.4550 115 -41.9860 116 -41.9860 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0.102E+03 0.181E-13 0.180E+03 -.814E+01 0.000E+00 -.263E+01 0.117E-02 0.136E-13 -.105E-03 ----------------------------------------------------------------------------------------------- 0.615E+02 0.689E-10 0.190E+03 -.114E-11 -.393E-12 0.236E-11 -.614E+02 0.000E+00 -.189E+03 -.147E-01 -.610E-12 -.246E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.98140 8.02780 1.77090 -0.056568 0.000000 -0.050593 4.56174 8.02780 4.10952 -0.015305 0.000000 -0.002778 5.66158 13.04158 4.41959 0.017743 0.034662 -0.024835 5.66158 3.01402 4.41959 0.017743 -0.034662 -0.024835 0.12801 0.00000 4.26406 -0.006562 0.000000 0.012870 3.62142 0.00000 1.56102 -0.011447 0.000000 -0.060651 2.87777 5.04183 2.17697 0.001863 -0.001814 0.009571 2.87777 11.01377 2.17697 0.001863 0.001814 0.009571 8.97352 12.20132 3.33779 0.031825 -0.061903 -0.036070 8.97352 3.85428 3.33779 0.031825 0.061903 -0.036070 1.26795 12.11156 8.02277 -0.042500 0.018208 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7.12380 3.54168 1.25283 -0.079545 0.023140 0.106463 7.12380 12.51392 1.25283 -0.079545 -0.023140 0.106463 5.88550 0.00000 3.79501 0.049951 0.000000 -0.067522 1.12948 0.00000 11.95577 -0.104763 0.000000 0.131840 4.53467 0.00000 4.62238 -0.006271 0.000000 0.009690 2.62823 0.00000 11.50562 0.067077 0.000000 0.100708 ----------------------------------------------------------------------------------- total drift: 0.066244 0.000000 0.270445 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.8904435845 eV energy without entropy= -679.8904435845 energy(sigma->0) = -679.89044358 d Force = 0.6940913E-02[ 0.154E-02, 0.123E-01] d Energy = 0.7227557E-02-0.287E-03 d Force = 0.6752244E+02[ 0.675E+02, 0.675E+02] d Ewald = 0.6752247E+02-0.240E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1367063E-01 (-0.1603920E+00) number of electron 559.9999901 magnetization augmentation part 34.9396883 magnetization free energy = -0.670237138724E+03 energy without entropy= -0.670237138724E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.3766759E-02 (-0.4531911E-02) number of electron 559.9999900 magnetization augmentation part 34.9408168 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9039 0.9039 free energy = -0.670240905483E+03 energy without entropy= -0.670240905483E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2644178E-03 (-0.1254612E-03) number of electron 559.9999900 magnetization augmentation part 34.9398488 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3699 1.0075 1.7324 free energy = -0.670240641065E+03 energy without entropy= -0.670240641065E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4484737E-04 (-0.1038969E-03) number of electron 559.9999900 magnetization augmentation part 34.9396965 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2427 1.9652 0.9422 0.8207 free energy = -0.670240596217E+03 energy without entropy= -0.670240596217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 61( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5581700E-05 (-0.1495485E-04) number of electron 559.9999900 magnetization augmentation part 34.9396965 magnetization free energy = -0.670240590636E+03 energy without entropy= -0.670240590636E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -40.9646 2 -39.9903 3 -39.6473 4 -39.6473 5 -39.9053 6 -40.6458 7 -40.5625 8 -40.5625 9 -44.2311 10 -44.2311 11 -42.2497 12 -42.2497 13 -42.2779 14 -42.4611 15 -42.2365 16 -42.2365 17 -99.0790 18 -99.0790 19 -98.8677 20 -98.8677 21 -97.0376 22 -97.0376 23 -97.0493 24 -97.0493 25 -98.3251 26 -98.1738 27 -98.2067 28 -98.2067 29 -98.2514 30 -97.5588 31 -98.0602 32 -98.0602 33 -78.3666 34 -78.3666 35 -78.5179 36 -78.5179 37 -78.5423 38 -78.5423 39 -78.7023 40 -78.7023 41 -78.4742 42 -78.4742 43 -78.5457 44 -78.5457 45 -78.9767 46 -78.9767 47 -78.4186 48 -78.4186 49 -79.2953 50 -80.1993 51 -80.1993 52 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0.117E-11 0.171E-12 -.765E-11 -.604E+02 0.000E+00 -.188E+03 0.302E-01 -.165E-11 -.991E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.97988 8.02780 1.76513 -0.055697 0.000000 -0.045956 4.56040 8.02780 4.10934 -0.013099 0.000000 -0.007868 5.66246 13.04328 4.41979 0.013842 0.035524 -0.024123 5.66246 3.01232 4.41979 0.013842 -0.035524 -0.024123 0.12877 0.00000 4.26567 -0.003558 0.000000 0.009154 3.61937 0.00000 1.55710 -0.004761 0.000000 -0.058592 2.87825 5.04252 2.17670 -0.000837 -0.004642 0.007946 2.87825 11.01308 2.17670 -0.000837 0.004642 0.007946 8.97339 12.20023 3.33775 0.026440 -0.033542 -0.026392 8.97339 3.85537 3.33775 0.026440 0.033542 -0.026392 1.26861 12.11231 8.02217 -0.026105 0.012520 0.011983 1.26861 3.94329 8.02217 -0.026105 -0.012520 0.011983 8.36149 0.00000 8.26016 0.024530 0.000000 0.010171 3.46937 8.02780 8.03575 0.005860 0.000000 -0.023807 6.01474 11.93071 8.20724 0.003343 -0.036430 -0.002472 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-0.018493 0.000000 0.008912 2.62728 0.00000 11.51142 0.004554 0.000000 0.068642 ----------------------------------------------------------------------------------- total drift: 0.103711 0.000000 0.345312 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9042658369 eV energy without entropy= -679.9042658369 energy(sigma->0) = -679.90426584 d Force = 0.1384066E-01[ 0.116E-01, 0.160E-01] d Energy = 0.1382225E-01 0.184E-04 d Force = 0.4863156E+02[ 0.486E+02, 0.486E+02] d Ewald = 0.4863157E+02-0.201E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.013822 1 .order -0.013841 -0.016032 -0.011650 (g-gl).g = 0.599E-01 g.g = 0.679E-01 gl.gl = 0.596E-01 g(Force) = 0.679E-01 g(Stress)= 0.000E+00 ortho = 0.442E-02 gamma = 1.00522 trial = 0.22149 opt step = 0.81035 (harmonic = 0.81035) maximal distance =0.02121338 next E = -679.919770 (d E = -0.02933) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3148425E-03 (-0.1132675E+01) number of electron 559.9999912 magnetization augmentation part 34.9346960 magnetization free energy = -0.670240911060E+03 energy without entropy= -0.670240911060E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.2654041E-01 (-0.3192435E-01) number of electron 559.9999912 magnetization augmentation part 34.9384945 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9001 0.9001 free energy = -0.670267451469E+03 energy without entropy= -0.670267451469E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1989383E-02 (-0.8760606E-03) number of electron 559.9999912 magnetization augmentation part 34.9349124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3702 1.0087 1.7318 free energy = -0.670265462086E+03 energy without entropy= -0.670265462086E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4753170E-03 (-0.7338161E-03) number of electron 559.9999912 magnetization augmentation part 34.9340689 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2519 1.9836 0.9290 0.8432 free energy = -0.670264986769E+03 energy without entropy= -0.670264986769E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.8351670E-04 (-0.1177004E-03) number of electron 559.9999912 magnetization augmentation part 34.9345974 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2910 2.3557 0.8462 0.9811 0.9811 free energy = -0.670264903252E+03 energy without entropy= -0.670264903252E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 62( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.8175324E-05 (-0.3319851E-04) number of electron 559.9999912 magnetization augmentation part 34.9345974 magnetization free energy = -0.670264911428E+03 energy without entropy= -0.670264911428E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9196342240 eV energy without entropy= -679.9196342240 energy(sigma->0) = -679.91963422 d Force = 0.1530877E-01[-0.354E-03, 0.310E-01] d Energy = 0.1536839E-01-0.596E-04 d Force = 0.1293733E+03[ 0.129E+03, 0.129E+03] d Ewald = 0.1293734E+03-0.110E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1056948E-01 (-0.2227546E+00) number of electron 559.9999917 magnetization augmentation part 34.9337794 magnetization free energy = -0.670275472733E+03 energy without entropy= -0.670275472733E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5267969E-02 (-0.6220283E-02) number of electron 559.9999917 magnetization augmentation part 34.9331185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9031 0.9031 free energy = -0.670280740702E+03 energy without entropy= -0.670280740702E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3283408E-03 (-0.1567059E-03) number of electron 559.9999917 magnetization augmentation part 34.9328938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3679 1.0205 1.7153 free energy = -0.670280412362E+03 energy without entropy= -0.670280412362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6746029E-04 (-0.1152930E-03) number of electron 559.9999917 magnetization augmentation part 34.9331511 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3051 2.0513 0.9321 0.9321 free energy = -0.670280344901E+03 energy without entropy= -0.670280344901E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 63( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4246998E-05 (-0.1879603E-04) number of electron 559.9999917 magnetization augmentation part 34.9331511 magnetization free energy = -0.670280349148E+03 energy without entropy= -0.670280349148E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0036 2 -40.0096 3 -39.6317 4 -39.6317 5 -39.8905 6 -40.6201 7 -40.5671 8 -40.5671 9 -44.2491 10 -44.2491 11 -42.2619 12 -42.2619 13 -42.2623 14 -42.4893 15 -42.2467 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8.99784 0.043326 0.005981 0.025634 1.14887 6.19918 8.99784 0.043326 -0.005981 0.025634 7.40082 2.07551 1.81249 -0.023873 0.045071 -0.019246 7.40082 13.98009 1.81249 -0.023873 -0.045071 -0.019246 7.09427 3.56109 1.27635 -0.095278 0.009767 0.062291 7.09427 12.49451 1.27635 -0.095278 -0.009767 0.062291 5.88931 0.00000 3.79404 0.014170 0.000000 0.012656 1.11760 0.00000 11.96496 0.002820 0.000000 -0.062123 4.53726 0.00000 4.61819 -0.006456 0.000000 0.016179 2.62210 0.00000 11.53318 -0.088687 0.000000 0.004755 ----------------------------------------------------------------------------------- total drift: 0.001872 0.000000 0.172550 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9309352164 eV energy without entropy= -679.9309352164 energy(sigma->0) = -679.93093522 d Force = 0.1112446E-01[ 0.820E-02, 0.141E-01] d Energy = 0.1130099E-01-0.177E-03 d Force = 0.5966036E+02[ 0.597E+02, 0.596E+02] d Ewald = 0.5966038E+02-0.202E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.011301 1 .order -0.011124 -0.014052 -0.008197 (g-gl).g = 0.814E-01 g.g = 0.684E-01 gl.gl = 0.679E-01 g(Force) = 0.684E-01 g(Stress)= 0.000E+00 ortho =-0.601E-03 gamma = 1.19810 trial = 0.20766 opt step = 0.49835 (harmonic = 0.49835) maximal distance =0.01522578 next E = -679.936496 (d E = -0.01686) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2001787E-02 (-0.4352275E+00) number of electron 559.9999924 magnetization augmentation part 34.9318179 magnetization free energy = -0.670282346688E+03 energy without entropy= -0.670282346688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1025372E-01 (-0.1216841E-01) number of electron 559.9999924 magnetization augmentation part 34.9308755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8999 0.8999 free energy = -0.670292600404E+03 energy without entropy= -0.670292600404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6855297E-03 (-0.3078818E-03) number of electron 559.9999924 magnetization augmentation part 34.9303936 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3618 1.0169 1.7067 free energy = -0.670291914874E+03 energy without entropy= -0.670291914874E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1694104E-03 (-0.2324872E-03) number of electron 559.9999924 magnetization augmentation part 34.9306905 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3027 2.0407 0.9337 0.9337 free energy = -0.670291745464E+03 energy without entropy= -0.670291745464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 64( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9397867E-05 (-0.4123571E-04) number of electron 559.9999924 magnetization augmentation part 34.9306905 magnetization free energy = -0.670291736066E+03 energy without entropy= -0.670291736066E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0173 2 -40.0112 3 -39.6337 4 -39.6337 5 -39.8840 6 -40.6116 7 -40.5670 8 -40.5670 9 -44.2409 10 -44.2409 11 -42.2633 12 -42.2633 13 -42.2596 14 -42.4882 15 -42.2616 16 -42.2616 17 -99.0892 18 -99.0892 19 -98.8891 20 -98.8891 21 -97.0385 22 -97.0385 23 -97.0539 24 -97.0539 25 -98.3450 26 -98.1968 27 -98.1952 28 -98.1952 29 -98.2053 30 -97.5317 31 -98.1004 32 -98.1004 33 -78.4049 34 -78.4049 35 -78.5794 36 -78.5794 37 -78.5468 38 -78.5468 39 -78.6782 40 -78.6782 41 -78.5089 42 -78.5089 43 -78.5674 44 -78.5674 45 -78.9493 46 -78.9493 47 -78.4020 48 -78.4020 49 -79.3231 50 -80.2051 51 -80.2051 52 -78.8564 53 -78.8564 54 -79.1771 55 -79.1771 56 -79.9921 57 -79.9921 58 -76.8218 59 -76.8218 60 -76.8100 61 -76.8100 62 -76.7755 63 -76.7755 64 -76.9611 65 -76.9611 66 -77.0357 67 -77.0357 68 -76.8054 69 -76.8054 70 -76.1357 71 -76.1357 72 -76.1210 73 -76.1210 74 -78.6949 75 -78.5112 76 -78.0334 77 -80.2302 78 -80.2302 79 -78.2265 80 -78.2265 81 -78.2873 82 -78.2873 83 -80.5348 84 -80.5348 85 -79.4868 86 -78.1888 87 -43.4317 88 -43.0502 89 -43.1988 90 -43.1988 91 -43.4191 92 -43.4191 93 -42.7078 94 -42.7078 95 -42.4239 96 -42.4239 97 -43.0332 98 -43.0332 99 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9.85594 8.99988 0.010049 0.036374 0.004532 1.14760 6.19966 8.99988 0.010049 -0.036374 0.004532 7.39932 2.07947 1.81192 -0.043107 -0.026206 -0.046168 7.39932 13.97613 1.81192 -0.043107 0.026206 -0.046168 7.08343 3.56778 1.28464 -0.077092 -0.021020 0.081782 7.08343 12.48782 1.28464 -0.077092 0.021020 0.081782 5.89081 0.00000 3.79361 0.002566 0.000000 0.042683 1.11357 0.00000 11.96754 0.024638 0.000000 -0.091208 4.53760 0.00000 4.61691 0.050949 0.000000 0.024396 2.61840 0.00000 11.54206 0.006544 0.000000 0.034522 ----------------------------------------------------------------------------------- total drift: 0.017515 0.000000 0.211089 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9364567292 eV energy without entropy= -679.9364567292 energy(sigma->0) = -679.93645673 d Force = 0.5624458E-02[-0.225E-03, 0.115E-01] d Energy = 0.5521513E-02 0.103E-03 d Force = 0.8355451E+02[ 0.836E+02, 0.835E+02] d Ewald = 0.8355458E+02-0.666E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9135431E-02 (-0.1796999E+00) number of electron 559.9999923 magnetization augmentation part 34.9313603 magnetization free energy = -0.670300880895E+03 energy without entropy= -0.670300880895E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4447915E-02 (-0.5018297E-02) number of electron 559.9999923 magnetization augmentation part 34.9301662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9346 0.9346 free energy = -0.670305328809E+03 energy without entropy= -0.670305328809E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2531010E-03 (-0.1187429E-03) number of electron 559.9999923 magnetization augmentation part 34.9303219 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4075 1.0313 1.7838 free energy = -0.670305075708E+03 energy without entropy= -0.670305075708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 65( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5275721E-04 (-0.7864276E-04) number of electron 559.9999923 magnetization augmentation part 34.9303219 magnetization free energy = -0.670305022951E+03 energy without entropy= -0.670305022951E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0258 2 -40.0150 3 -39.6372 4 -39.6372 5 -39.8885 6 -40.6089 7 -40.5694 8 -40.5694 9 -44.2316 10 -44.2316 11 -42.2635 12 -42.2635 13 -42.2763 14 -42.4819 15 -42.2637 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0.044824 0.016691 7.53892 13.00497 1.97678 0.010331 -0.044824 0.016691 5.51212 0.00000 4.71551 -0.003623 0.000000 -0.013799 1.71083 0.00000 11.20468 -0.026816 0.000000 0.007316 1.46200 8.02780 5.99978 -0.020763 0.000000 0.033536 0.74119 8.02780 7.38851 0.034382 0.000000 0.028309 6.91105 10.55225 2.83534 0.014064 -0.005000 -0.011802 6.91105 5.50335 2.83534 0.014064 0.005000 -0.011802 7.72703 9.88462 4.07188 0.003205 -0.013335 -0.032921 7.72703 6.17098 4.07188 0.003205 0.013335 -0.032921 2.50979 13.74052 6.30962 -0.028825 0.021539 -0.031320 2.50979 2.31508 6.30962 -0.028825 -0.021539 -0.031320 1.20148 14.34810 6.96064 -0.006256 -0.000957 -0.036468 1.20148 1.70750 6.96064 -0.006256 0.000957 -0.036468 7.71661 10.17903 6.87869 0.029060 0.001781 0.013233 7.71661 5.87657 6.87869 0.029060 -0.001781 0.013233 6.19962 9.68757 6.82405 0.022990 -0.012921 -0.025066 6.19962 6.36803 6.82405 0.022990 0.012921 -0.025066 0.77776 9.95649 3.86602 0.006464 0.047348 -0.002149 0.77776 6.09911 3.86602 0.006464 -0.047348 -0.002149 1.33257 11.02646 4.92152 -0.039742 0.019013 -0.037684 1.33257 5.02914 4.92152 -0.039742 -0.019013 -0.037684 5.37962 8.02780 9.81400 -0.029172 0.000000 0.019705 6.26166 8.02780 8.53097 0.036168 0.000000 0.000430 6.25422 0.00000 6.34061 -0.000154 0.000000 0.063819 1.06528 0.00000 9.71571 0.027991 0.000000 0.054100 5.70893 0.00000 7.80824 -0.002059 0.000000 0.010929 1.52907 0.00000 8.22411 0.016801 0.000000 0.043632 1.51052 2.63179 2.70366 -0.053385 0.004629 -0.042933 1.51052 13.42381 2.70366 -0.053385 -0.004629 -0.042933 0.51109 2.15910 1.60103 0.001436 0.040991 0.004718 0.51109 13.89650 1.60103 0.001436 -0.040991 0.004718 4.48845 13.59847 9.39392 -0.034754 -0.040659 -0.008566 4.48845 2.45713 9.39392 -0.034754 0.040659 -0.008566 6.00599 14.17549 9.23772 -0.000105 -0.043430 -0.017765 6.00599 1.88011 9.23772 -0.000105 0.043430 -0.017765 9.28854 10.53081 9.21976 -0.050710 0.020282 0.002288 9.28854 5.52479 9.21976 -0.050710 -0.020282 0.002288 1.14697 9.85612 9.00115 0.001115 0.044167 0.001995 1.14697 6.19948 9.00115 0.001115 -0.044167 0.001995 7.39788 2.08149 1.81099 -0.041592 -0.008742 -0.044597 7.39788 13.97411 1.81099 -0.041592 0.008742 -0.044597 7.07597 3.57151 1.29063 -0.076741 -0.016185 0.074266 7.07597 12.48409 1.29063 -0.076741 0.016185 0.074266 5.89173 0.00000 3.79391 0.000903 0.000000 0.039338 1.11147 0.00000 11.96790 -0.061168 0.000000 0.026491 4.53846 0.00000 4.61647 0.049011 0.000000 0.023292 2.61627 0.00000 11.54780 0.015950 0.000000 0.040830 ----------------------------------------------------------------------------------- total drift: -0.082180 0.000000 0.172727 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9465349764 eV energy without entropy= -679.9465349764 energy(sigma->0) = -679.94653498 d Force = 0.9783705E-02[ 0.700E-02, 0.126E-01] d Energy = 0.1007825E-01-0.295E-03 d Force = 0.5130907E+02[ 0.513E+02, 0.513E+02] d Ewald = 0.5130907E+02-0.486E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010078 1 .order -0.009784 -0.012567 -0.007000 (g-gl).g = 0.446E-01 g.g = 0.478E-01 gl.gl = 0.684E-01 g(Force) = 0.478E-01 g(Stress)= 0.000E+00 ortho =-0.774E-03 gamma = 0.65272 trial = 0.26580 opt step = 0.60004 (harmonic = 0.60004) maximal distance =0.01353263 next E = -679.950642 (d E = -0.01419) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3675711E-02 (-0.2850271E+00) number of electron 559.9999922 magnetization augmentation part 34.9317336 magnetization free energy = -0.670308751420E+03 energy without entropy= -0.670308751420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6969118E-02 (-0.7940976E-02) number of electron 559.9999922 magnetization augmentation part 34.9302849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9443 0.9443 free energy = -0.670315720537E+03 energy without entropy= -0.670315720537E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4391124E-03 (-0.1964424E-03) number of electron 559.9999922 magnetization augmentation part 34.9303583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4124 1.0224 1.8025 free energy = -0.670315281425E+03 energy without entropy= -0.670315281425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1138586E-03 (-0.1301982E-03) number of electron 559.9999922 magnetization augmentation part 34.9310127 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3430 2.1261 0.9514 0.9514 free energy = -0.670315167566E+03 energy without entropy= -0.670315167566E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 66( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1532437E-04 (-0.2338861E-04) number of electron 559.9999922 magnetization augmentation part 34.9310127 magnetization free energy = -0.670315182891E+03 energy without entropy= -0.670315182891E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0368 2 -40.0204 3 -39.6426 4 -39.6426 5 -39.8986 6 -40.6077 7 -40.5736 8 -40.5736 9 -44.2191 10 -44.2191 11 -42.2637 12 -42.2637 13 -42.3032 14 -42.4716 15 -42.2650 16 -42.2650 17 -99.0916 18 -99.0916 19 -98.8873 20 -98.8873 21 -97.0438 22 -97.0438 23 -97.0540 24 -97.0540 25 -98.3504 26 -98.1880 27 -98.2062 28 -98.2062 29 -98.1967 30 -97.5327 31 -98.1190 32 -98.1190 33 -78.3909 34 -78.3909 35 -78.5713 36 -78.5713 37 -78.5510 38 -78.5510 39 -78.7053 40 -78.7053 41 -78.4962 42 -78.4962 43 -78.5557 44 -78.5557 45 -78.9463 46 -78.9463 47 -78.4347 48 -78.4347 49 -79.3210 50 -80.1985 51 -80.1985 52 -78.8642 53 -78.8642 54 -79.1786 55 -79.1786 56 -79.9765 57 -79.9765 58 -76.8296 59 -76.8296 60 -76.8133 61 -76.8133 62 -76.7756 63 -76.7756 64 -77.0100 65 -77.0100 66 -77.0200 67 -77.0200 68 -76.8068 69 -76.8068 70 -76.1030 71 -76.1030 72 -76.1334 73 -76.1334 74 -78.6843 75 -78.5363 76 -78.0493 77 -80.2132 78 -80.2132 79 -78.2348 80 -78.2348 81 -78.2846 82 -78.2846 83 -80.5220 84 -80.5220 85 -79.4851 86 -78.1930 87 -43.4470 88 -43.0360 89 -43.1952 90 -43.1952 91 -43.4355 92 -43.4355 93 -42.7170 94 -42.7170 95 -42.4333 96 -42.4333 97 -42.9966 98 -42.9966 99 -42.8572 100 -42.8572 101 -43.6663 102 -43.6663 103 -42.5137 104 -42.5137 105 -42.4428 106 -42.7134 107 -42.2290 108 -41.0460 109 -42.4921 110 -42.3334 111 -43.1369 112 -43.1369 113 -43.4082 114 -43.4082 115 -41.9469 116 -41.9469 117 -41.3181 118 -41.3181 119 -41.9420 120 -41.9420 121 -41.2986 122 -41.2986 123 -43.7081 124 -43.7081 125 -44.2260 126 -44.2260 127 -42.8994 128 -42.0924 129 -43.3541 130 -42.2827 E-fermi : -2.5495 XC(G=0): -3.8985 alpha+bet : -3.0568 Fermi energy: -2.5495494128 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7414 2.00000 2 -33.3262 2.00000 3 -33.2959 2.00000 4 -33.2958 2.00000 5 -32.7424 2.00000 6 -32.6167 2.00000 7 -32.3845 2.00000 8 -32.3843 2.00000 9 -27.5034 2.00000 10 -27.4961 2.00000 11 -27.2330 2.00000 12 -27.2275 2.00000 13 -25.4442 2.00000 14 -25.4371 2.00000 15 -25.3980 2.00000 16 -25.3926 2.00000 17 -25.1139 2.00000 18 -25.1124 2.00000 19 -24.7491 2.00000 20 -24.7465 2.00000 21 -24.7312 2.00000 22 -24.7280 2.00000 23 -24.4820 2.00000 24 -24.4797 2.00000 25 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11.00881 2.17508 -0.022818 0.020112 0.003182 8.97250 12.19622 3.33764 -0.017250 0.040967 -0.017855 8.97250 3.85938 3.33764 -0.017250 -0.040967 -0.017855 1.27572 12.11763 8.02199 0.036473 -0.026120 0.046339 1.27572 3.93797 8.02199 0.036473 0.026120 0.046339 8.36662 0.00000 8.27697 -0.011815 0.000000 -0.036025 3.46981 8.02780 8.02736 -0.014821 0.000000 0.004081 6.02664 11.92421 8.20810 0.036902 0.012724 0.045316 6.02664 4.13139 8.20810 0.036902 -0.012724 0.045316 8.48765 13.37919 6.16455 -0.025501 0.021909 -0.141658 8.48765 2.67641 6.16455 -0.025501 -0.021909 -0.141658 3.75041 10.77121 5.97489 -0.055137 -0.072262 0.148128 3.75041 5.28439 5.97489 -0.055137 0.072262 0.148128 8.42963 13.25723 9.89808 0.048740 -0.145562 0.180667 8.42963 2.79837 9.89808 0.048740 0.145562 0.180667 3.49572 10.75276 9.83730 -0.083038 -0.008612 -0.037760 3.49572 5.30284 9.83730 -0.083038 0.008612 -0.037760 1.42876 8.02780 2.73808 0.016305 0.000000 0.029546 7.65651 8.02780 4.89521 0.003056 0.000000 -0.002591 2.86957 14.13201 3.83428 -0.016743 -0.023665 -0.018229 2.86957 1.92359 3.83428 -0.016743 0.023665 -0.018229 6.68700 0.00000 1.90872 -0.034784 0.000000 -0.008507 0.62924 0.00000 1.11013 -0.018517 0.000000 -0.008100 5.73282 5.80203 1.33403 0.004766 -0.016931 -0.046987 5.73282 10.25357 1.33403 0.004766 0.016931 -0.046987 4.57504 11.83773 6.58331 0.003668 -0.028602 0.029338 4.57504 4.21787 6.58331 0.003668 0.028602 0.029338 9.38865 12.24474 6.45200 -0.124394 0.117680 -0.025053 9.38865 3.81086 6.45200 -0.124394 -0.117680 -0.025053 7.11502 13.13723 6.61675 0.045901 -0.074980 0.094790 7.11502 2.91837 6.61675 0.045901 0.074980 0.094790 9.03828 14.67357 6.64796 0.051451 -0.042553 0.102297 9.03828 1.38203 6.64796 0.051451 0.042553 0.102297 4.15096 9.42617 6.49927 -0.023000 0.098897 -0.048520 4.15096 6.62943 6.49927 -0.023000 -0.098897 -0.048520 2.29535 11.03934 6.23438 0.054151 0.010978 -0.024719 2.29535 5.01626 6.23438 0.054151 -0.010978 -0.024719 8.43207 13.54286 4.63505 0.036959 -0.087708 -0.079578 8.43207 2.51274 4.63505 0.036959 0.087708 -0.079578 3.98024 10.75428 4.49731 0.035577 -0.015701 -0.107576 3.98024 5.30132 4.49731 0.035577 0.015701 -0.107576 1.61379 8.02780 6.95682 -0.012914 0.000000 0.070104 7.69303 10.67516 3.46095 -0.029208 0.018994 -0.051380 7.69303 5.38044 3.46095 -0.029208 -0.018994 -0.051380 2.06132 13.90281 7.15872 -0.003721 0.020474 0.070779 2.06132 2.15279 7.15872 -0.003721 -0.020474 0.070779 6.86304 10.18842 7.34331 0.049296 -0.002852 0.013597 6.86304 5.86718 7.34331 0.049296 0.002852 0.013597 0.81396 10.92341 4.04410 0.114224 -0.110043 0.062372 0.81396 5.13219 4.04410 0.114224 0.110043 0.062372 2.83142 11.96120 9.22802 -0.013606 0.041723 -0.092874 2.83142 4.09440 9.22802 -0.013606 -0.041723 -0.092874 7.64835 12.07080 9.37677 -0.035120 0.028602 -0.066975 7.64835 3.98480 9.37677 -0.035120 -0.028602 -0.066975 0.16003 13.22581 9.22724 -0.013617 0.049586 -0.014816 0.16003 2.82979 9.22724 -0.013617 -0.049586 -0.014816 7.70410 14.51127 9.39675 0.010186 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-0.010101 0.054203 -0.000714 1.14617 6.19925 9.00275 -0.010101 -0.054203 -0.000714 7.39606 2.08403 1.80982 -0.040015 0.011641 -0.043299 7.39606 13.97157 1.80982 -0.040015 -0.011641 -0.043299 7.06660 3.57619 1.29817 -0.074026 -0.012028 0.068106 7.06660 12.47941 1.29817 -0.074026 0.012028 0.068106 5.89290 0.00000 3.79428 -0.001376 0.000000 0.034364 1.10884 0.00000 11.96836 -0.174107 0.000000 0.178936 4.53953 0.00000 4.61590 0.045485 0.000000 0.021733 2.61360 0.00000 11.55502 0.028259 0.000000 0.052110 ----------------------------------------------------------------------------------- total drift: -0.115729 0.000000 0.146317 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9526244369 eV energy without entropy= -679.9526244369 energy(sigma->0) = -679.95262444 d Force = 0.5767052E-02[ 0.273E-02, 0.880E-02] d Energy = 0.6089461E-02-0.322E-03 d Force = 0.6453797E+02[ 0.645E+02, 0.645E+02] d Ewald = 0.6453799E+02-0.132E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1261546E-01 (-0.2393387E+00) number of electron 559.9999915 magnetization augmentation part 34.9341735 magnetization free energy = -0.670327783028E+03 energy without entropy= -0.670327783028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5447420E-02 (-0.6545996E-02) number of electron 559.9999915 magnetization augmentation part 34.9335535 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9126 0.9126 free energy = -0.670333230448E+03 energy without entropy= -0.670333230448E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3058309E-03 (-0.1971053E-03) number of electron 559.9999915 magnetization augmentation part 34.9335133 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2815 1.1164 1.4466 free energy = -0.670332924617E+03 energy without entropy= -0.670332924617E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 67( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6637628E-04 (-0.9937661E-04) number of electron 559.9999915 magnetization augmentation part 34.9335133 magnetization free energy = -0.670332858241E+03 energy without entropy= -0.670332858241E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0435 2 -40.0196 3 -39.6422 4 -39.6422 5 -39.9057 6 -40.6045 7 -40.5712 8 -40.5712 9 -44.2181 10 -44.2181 11 -42.2639 12 -42.2639 13 -42.3025 14 -42.4751 15 -42.2604 16 -42.2604 17 -99.0879 18 -99.0879 19 -98.8802 20 -98.8802 21 -97.0441 22 -97.0441 23 -97.0620 24 -97.0620 25 -98.3463 26 -98.1874 27 -98.1996 28 -98.1996 29 -98.1933 30 -97.5276 31 -98.1222 32 -98.1222 33 -78.3762 34 -78.3762 35 -78.5663 36 -78.5663 37 -78.5433 38 -78.5433 39 -78.7039 40 -78.7039 41 -78.5077 42 -78.5077 43 -78.5553 44 -78.5553 45 -78.9569 46 -78.9569 47 -78.4120 48 -78.4120 49 -79.3253 50 -80.1964 51 -80.1964 52 -78.8607 53 -78.8607 54 -79.1788 55 -79.1788 56 -79.9797 57 -79.9797 58 -76.8407 59 -76.8407 60 -76.8194 61 -76.8194 62 -76.7660 63 -76.7660 64 -76.9969 65 -76.9969 66 -77.0312 67 -77.0312 68 -76.7986 69 -76.7986 70 -76.1212 71 -76.1212 72 -76.1373 73 -76.1373 74 -78.6807 75 -78.5381 76 -78.0407 77 -80.2222 78 -80.2222 79 -78.2338 80 -78.2338 81 -78.2901 82 -78.2901 83 -80.5195 84 -80.5195 85 -79.4853 86 -78.1926 87 -43.4439 88 -43.0482 89 -43.2034 90 -43.2034 91 -43.4297 92 -43.4297 93 -42.7013 94 -42.7013 95 -42.4276 96 -42.4276 97 -42.9959 98 -42.9959 99 -42.8521 100 -42.8521 101 -43.6862 102 -43.6862 103 -42.5265 104 -42.5265 105 -42.4434 106 -42.6970 107 -42.2345 108 -41.0309 109 -42.4880 110 -42.3318 111 -43.1633 112 -43.1633 113 -43.4222 114 -43.4222 115 -41.9433 116 -41.9433 117 -41.3286 118 -41.3286 119 -41.9245 120 -41.9245 121 -41.3172 122 -41.3172 123 -43.6991 124 -43.6991 125 -44.2190 126 -44.2190 127 -42.9046 128 -42.0568 129 -43.3620 130 -42.2788 E-fermi : -2.5518 XC(G=0): -3.8950 alpha+bet : -3.0568 Fermi energy: -2.5518354041 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7478 2.00000 2 -33.3229 2.00000 3 -33.2936 2.00000 4 -33.2935 2.00000 5 -32.7417 2.00000 6 -32.6235 2.00000 7 -32.3838 2.00000 8 -32.3836 2.00000 9 -27.5124 2.00000 10 -27.5052 2.00000 11 -27.2281 2.00000 12 -27.2224 2.00000 13 -25.4417 2.00000 14 -25.4345 2.00000 15 -25.4011 2.00000 16 -25.3957 2.00000 17 -25.1111 2.00000 18 -25.1095 2.00000 19 -24.7620 2.00000 20 -24.7602 2.00000 21 -24.7360 2.00000 22 -24.7321 2.00000 23 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0.000E+00 -.651E+01 0.617E-03 -.354E-13 -.350E-03 0.846E+02 -.120E-12 0.578E+02 -.929E+02 -.136E-12 -.584E+02 0.820E+01 0.000E+00 0.617E+00 0.150E-03 -.889E-13 0.574E-03 -.931E+02 -.142E-12 -.179E+03 0.101E+03 0.359E-14 0.182E+03 -.801E+01 0.000E+00 -.287E+01 0.304E-03 -.744E-15 -.108E-02 ----------------------------------------------------------------------------------------------- 0.608E+02 0.568E-10 0.181E+03 -.583E-12 0.293E-12 0.327E-11 -.609E+02 0.000E+00 -.182E+03 -.166E+00 -.228E-11 0.336E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.96314 8.02780 1.71353 -0.011043 0.000000 -0.006562 4.54820 8.02780 4.10675 0.002854 0.000000 -0.000846 5.67101 13.06098 4.41910 0.004373 0.013971 -0.003813 5.67101 2.99462 4.41910 0.004373 -0.013971 -0.003813 0.13460 0.00000 4.27844 -0.005981 0.000000 -0.022111 3.60054 0.00000 1.51821 -0.020579 0.000000 -0.051207 2.88106 5.04687 2.17498 -0.019820 -0.020180 0.005248 2.88106 11.00873 2.17498 -0.019820 0.020180 0.005248 8.97204 12.19724 3.33741 -0.005526 -0.004096 -0.039568 8.97204 3.85836 3.33741 -0.005526 0.004096 -0.039568 1.27770 12.11781 8.02351 0.009144 -0.010518 0.020694 1.27770 3.93779 8.02351 0.009144 0.010518 0.020694 8.36720 0.00000 8.27836 -0.012288 0.000000 -0.020349 3.46939 8.02780 8.02620 -0.003007 0.000000 0.003667 6.02936 11.92375 8.20935 0.018582 0.012038 0.039241 6.02936 4.13185 8.20935 0.018582 -0.012038 0.039241 8.48817 13.37976 6.16303 -0.053230 0.017407 -0.073277 8.48817 2.67584 6.16303 -0.053230 -0.017407 -0.073277 3.74984 10.76923 5.97592 -0.004749 0.050822 0.052830 3.74984 5.28637 5.97592 -0.004749 -0.050822 0.052830 8.43089 13.25618 9.90067 0.060147 -0.085867 0.017872 8.43089 2.79942 9.90067 0.060147 0.085867 0.017872 3.49505 10.75363 9.83686 -0.003695 -0.023003 0.001899 3.49505 5.30197 9.83686 -0.003695 0.023003 0.001899 1.42967 8.02780 2.73553 0.013384 0.000000 0.028016 7.65616 8.02780 4.89361 0.005089 0.000000 -0.006572 2.87101 14.13206 3.83184 -0.016868 -0.021125 -0.014306 2.87101 1.92354 3.83184 -0.016868 0.021125 -0.014306 6.68185 0.00000 1.90699 -0.022329 0.000000 -0.007367 0.62625 0.00000 1.10856 -0.015888 0.000000 -0.003432 5.73376 5.79824 1.32959 0.001808 -0.015349 -0.046022 5.73376 10.25736 1.32959 0.001808 0.015349 -0.046022 4.57662 11.83605 6.58338 -0.016707 -0.051314 0.027802 4.57662 4.21955 6.58338 -0.016707 0.051314 0.027802 9.38707 12.24687 6.45187 -0.010290 0.012494 -0.005567 9.38707 3.80873 6.45187 -0.010290 -0.012494 -0.005567 7.11724 13.13514 6.61856 0.010388 -0.033884 0.043768 7.11724 2.92046 6.61856 0.010388 0.033884 0.043768 9.03875 14.67202 6.65126 0.042677 -0.015157 0.034837 9.03875 1.38358 6.65126 0.042677 0.015157 0.034837 4.14971 9.42527 6.49746 -0.003015 0.031634 0.011825 4.14971 6.63033 6.49746 -0.003015 -0.031634 0.011825 2.29592 11.04065 6.23362 0.030903 0.006244 -0.000900 2.29592 5.01495 6.23362 0.030903 -0.006244 -0.000900 8.43443 13.54042 4.63349 0.000513 -0.007402 -0.039614 8.43443 2.51518 4.63349 0.000513 0.007402 -0.039614 3.97969 10.75357 4.49691 0.033673 -0.015542 -0.072677 3.97969 5.30203 4.49691 0.033673 0.015542 -0.072677 1.61341 8.02780 6.95788 0.018639 0.000000 0.028893 7.69145 10.67550 3.45920 0.007322 0.021395 -0.030095 7.69145 5.38010 3.45920 0.007322 -0.021395 -0.030095 2.06202 13.90355 7.15799 0.007623 0.006138 0.017268 2.06202 2.15205 7.15799 0.007623 -0.006138 0.017268 6.86496 10.18793 7.34537 0.018103 -0.027328 -0.019616 6.86496 5.86767 7.34537 0.018103 0.027328 -0.019616 0.81396 10.92098 4.04391 0.080014 -0.013834 0.042007 0.81396 5.13462 4.04391 0.080014 0.013834 0.042007 2.83227 11.96244 9.22646 0.001106 0.038060 -0.063301 2.83227 4.09316 9.22646 0.001106 -0.038060 -0.063301 7.64891 12.07099 9.37773 -0.021179 0.012188 -0.040499 7.64891 3.98461 9.37773 -0.021179 -0.012188 -0.040499 0.16048 13.22739 9.22669 -0.020217 0.020980 0.006997 0.16048 2.82821 9.22669 -0.020217 -0.020980 0.006997 7.70463 14.50979 9.39757 0.010131 0.012258 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0.010923 7.53857 12.99997 1.97655 -0.009067 0.034880 0.010923 5.51372 0.00000 4.71588 0.032100 0.000000 0.020595 1.70856 0.00000 11.21320 -0.016814 0.000000 -0.039405 1.45501 8.02780 6.00219 -0.013123 0.000000 0.021605 0.74292 8.02780 7.39398 0.027339 0.000000 0.035863 6.91089 10.55114 2.83001 0.009807 -0.003046 -0.008642 6.91089 5.50446 2.83001 0.009807 0.003046 -0.008642 7.72995 9.88241 4.06327 -0.005091 -0.041955 -0.000825 7.72995 6.17319 4.06327 -0.005091 0.041955 -0.000825 2.51024 13.74332 6.30471 -0.046449 0.020154 0.012790 2.51024 2.31228 6.30471 -0.046449 -0.020154 0.012790 1.20190 14.34799 6.95841 0.004866 -0.005271 -0.024700 1.20190 1.70761 6.95841 0.004866 0.005271 -0.024700 7.72249 10.17846 6.88403 -0.037081 0.007757 0.050739 7.72249 5.87714 6.88403 -0.037081 -0.007757 0.050739 6.20491 9.68807 6.82325 0.044932 0.004277 -0.002664 6.20491 6.36753 6.82325 0.044932 -0.004277 -0.002664 0.77938 9.95310 3.86532 0.001175 0.037813 -0.007462 0.77938 6.10250 3.86532 0.001175 -0.037813 -0.007462 1.33363 11.02599 4.91868 -0.055851 0.012765 -0.049588 1.33363 5.02961 4.91868 -0.055851 -0.012765 -0.049588 5.37349 8.02780 9.81344 -0.012255 0.000000 -0.009949 6.26368 8.02780 8.53361 0.025941 0.000000 0.013075 6.25515 0.00000 6.34653 -0.011568 0.000000 -0.018395 1.06762 0.00000 9.72181 0.004676 0.000000 0.002741 5.70826 0.00000 7.81032 -0.009738 0.000000 0.034014 1.53290 0.00000 8.23035 0.014603 0.000000 0.033421 1.50894 2.63024 2.70027 -0.068464 0.019606 -0.055692 1.50894 13.42536 2.70027 -0.068464 -0.019606 -0.055692 0.50757 2.16175 1.59675 0.009608 0.072054 0.024735 0.50757 13.89385 1.59675 0.009608 -0.072054 0.024735 4.48385 13.59013 9.39194 0.018197 -0.027228 -0.042180 4.48385 2.46547 9.39194 0.018197 0.027228 -0.042180 6.00322 14.17013 9.24555 0.009996 -0.029918 -0.004073 6.00322 1.88547 9.24555 0.009996 0.029918 -0.004073 9.28520 10.53532 9.21847 -0.019411 0.007600 -0.009551 9.28520 5.52028 9.21847 -0.019411 -0.007600 -0.009551 1.14537 9.85732 9.00407 0.010234 0.037465 0.017428 1.14537 6.19828 9.00407 0.010234 -0.037465 0.017428 7.39398 2.08631 1.80823 -0.032606 0.042550 -0.033372 7.39398 13.96929 1.80823 -0.032606 -0.042550 -0.033372 7.05775 3.57991 1.30540 -0.073930 0.001625 0.058033 7.05775 12.47569 1.30540 -0.073930 -0.001625 0.058033 5.89384 0.00000 3.79508 0.002400 0.000000 0.013614 1.10416 0.00000 11.97132 -0.084106 0.000000 0.064898 4.54108 0.00000 4.61575 0.009439 0.000000 0.016217 2.61179 0.00000 11.56177 0.020229 0.000000 0.045059 ----------------------------------------------------------------------------------- total drift: -0.220443 0.000000 0.124977 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9672225972 eV energy without entropy= -679.9672225972 energy(sigma->0) = -679.96722260 d Force = 0.1408214E-01[ 0.957E-02, 0.186E-01] d Energy = 0.1459816E-01-0.516E-03 d Force = 0.5433281E+02[ 0.544E+02, 0.543E+02] d Ewald = 0.5433280E+02 0.898E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.014598 1 .order -0.014082 -0.018592 -0.009572 (g-gl).g = 0.445E-01 g.g = 0.549E-01 gl.gl = 0.478E-01 g(Force) = 0.549E-01 g(Stress)= 0.000E+00 ortho = 0.817E-02 gamma = 0.93223 trial = 0.29758 opt step = 0.49813 (harmonic = 0.61335) maximal distance =0.01210955 next E = -679.970606 (d E = -0.01798) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5107256E-02 (-0.1088858E+00) number of electron 559.9999911 magnetization augmentation part 34.9361436 magnetization free energy = -0.670338031873E+03 energy without entropy= -0.670338031873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2420732E-02 (-0.3013080E-02) number of electron 559.9999911 magnetization augmentation part 34.9356071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9303 0.9303 free energy = -0.670340452604E+03 energy without entropy= -0.670340452604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1443935E-03 (-0.9905966E-04) number of electron 559.9999911 magnetization augmentation part 34.9356407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2934 1.0700 1.5168 free energy = -0.670340308211E+03 energy without entropy= -0.670340308211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 68( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2208535E-04 (-0.5065473E-04) number of electron 559.9999911 magnetization augmentation part 34.9356407 magnetization free energy = -0.670340286126E+03 energy without entropy= -0.670340286126E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0478 2 -40.0172 3 -39.6401 4 -39.6401 5 -39.9110 6 -40.6001 7 -40.5674 8 -40.5674 9 -44.2172 10 -44.2172 11 -42.2643 12 -42.2643 13 -42.2997 14 -42.4795 15 -42.2562 16 -42.2562 17 -99.0851 18 -99.0851 19 -98.8744 20 -98.8744 21 -97.0447 22 -97.0447 23 -97.0674 24 -97.0674 25 -98.3424 26 -98.1865 27 -98.1939 28 -98.1939 29 -98.1898 30 -97.5237 31 -98.1232 32 -98.1232 33 -78.3627 34 -78.3627 35 -78.5565 36 -78.5565 37 -78.5352 38 -78.5352 39 -78.7025 40 -78.7025 41 -78.5161 42 -78.5161 43 -78.5532 44 -78.5532 45 -78.9681 46 -78.9681 47 -78.3957 48 -78.3957 49 -79.3302 50 -80.1932 51 -80.1932 52 -78.8567 53 -78.8567 54 -79.1799 55 -79.1799 56 -79.9798 57 -79.9798 58 -76.8524 59 -76.8524 60 -76.8230 61 -76.8230 62 -76.7607 63 -76.7607 64 -76.9835 65 -76.9835 66 -77.0378 67 -77.0378 68 -76.7938 69 -76.7938 70 -76.1370 71 -76.1370 72 -76.1422 73 -76.1422 74 -78.6785 75 -78.5382 76 -78.0333 77 -80.2274 78 -80.2274 79 -78.2306 80 -78.2306 81 -78.2949 82 -78.2949 83 -80.5171 84 -80.5171 85 -79.4837 86 -78.1932 87 -43.4441 88 -43.0585 89 -43.2079 90 -43.2079 91 -43.4251 92 -43.4251 93 -42.6882 94 -42.6882 95 -42.4218 96 -42.4218 97 -42.9954 98 -42.9954 99 -42.8495 100 -42.8495 101 -43.6981 102 -43.6981 103 -42.5344 104 -42.5344 105 -42.4445 106 -42.6865 107 -42.2370 108 -41.0186 109 -42.4831 110 -42.3275 111 -43.1809 112 -43.1809 113 -43.4316 114 -43.4316 115 -41.9387 116 -41.9387 117 -41.3333 118 -41.3333 119 -41.9152 120 -41.9152 121 -41.3324 122 -41.3324 123 -43.6928 124 -43.6928 125 -44.2120 126 -44.2120 127 -42.9068 128 -42.0337 129 -43.3661 130 -42.2763 E-fermi : -2.5518 XC(G=0): -3.8930 alpha+bet : -3.0568 Fermi energy: -2.5517923128 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------- 7.96143 8.02780 1.70924 -0.007598 0.000000 -0.009620 4.54719 8.02780 4.10648 0.001568 0.000000 -0.002333 5.67185 13.06279 4.41875 -0.000770 0.007536 0.001426 5.67185 2.99281 4.41875 -0.000770 -0.007536 0.001426 0.13495 0.00000 4.27925 -0.003561 0.000000 -0.021530 3.59882 0.00000 1.51428 -0.027582 0.000000 -0.057046 2.88098 5.04692 2.17491 -0.018904 -0.020265 0.006448 2.88098 11.00868 2.17491 -0.018904 0.020265 0.006448 8.97173 12.19793 3.33725 0.000946 -0.034812 -0.055208 8.97173 3.85767 3.33725 0.000946 0.034812 -0.055208 1.27903 12.11793 8.02453 -0.006724 0.000441 0.000692 1.27903 3.93767 8.02453 -0.006724 -0.000441 0.000692 8.36760 0.00000 8.27931 -0.014556 0.000000 -0.008194 3.46910 8.02780 8.02542 0.005492 0.000000 0.003693 6.03119 11.92344 8.21019 0.004984 0.008001 0.030466 6.03119 4.13216 8.21019 0.004984 -0.008001 0.030466 8.48853 13.38014 6.16201 -0.073869 0.008476 -0.017279 8.48853 2.67546 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13.13373 6.61979 -0.005827 -0.020173 0.021709 7.11874 2.92187 6.61979 -0.005827 0.020173 0.021709 9.03906 14.67097 6.65348 0.041162 0.006253 -0.001980 9.03906 1.38463 6.65348 0.041162 -0.006253 -0.001980 4.14887 9.42466 6.49624 0.002170 -0.011497 0.036095 4.14887 6.63094 6.49624 0.002170 0.011497 0.036095 2.29631 11.04154 6.23310 0.016573 0.004695 0.017149 2.29631 5.01406 6.23310 0.016573 -0.004695 0.017149 8.43602 13.53877 4.63244 -0.009120 0.037848 -0.017013 8.43602 2.51683 4.63244 -0.009120 -0.037848 -0.017013 3.97932 10.75309 4.49664 0.032089 -0.017845 -0.045345 3.97932 5.30251 4.49664 0.032089 0.017845 -0.045345 1.61315 8.02780 6.95859 0.031748 0.000000 0.005554 7.69038 10.67573 3.45803 0.024470 0.023832 -0.022788 7.69038 5.37987 3.45803 0.024470 -0.023832 -0.022788 2.06250 13.90406 7.15750 0.020302 0.002595 -0.020663 2.06250 2.15154 7.15750 0.020302 -0.002595 -0.020663 6.86625 10.18760 7.34675 0.010155 -0.039346 -0.034644 6.86625 5.86800 7.34675 0.010155 0.039346 -0.034644 0.81396 10.91934 4.04379 0.068976 0.049921 0.041192 0.81396 5.13626 4.04379 0.068976 -0.049921 0.041192 2.83283 11.96328 9.22541 0.007563 0.036502 -0.047217 2.83283 4.09232 9.22541 0.007563 -0.036502 -0.047217 7.64929 12.07111 9.37837 -0.005677 -0.000307 -0.017823 7.64929 3.98449 9.37837 -0.005677 0.000307 -0.017823 0.16078 13.22846 9.22632 -0.024556 0.009725 0.020694 0.16078 2.82714 9.22632 -0.024556 -0.009725 0.020694 7.70500 14.50880 9.39812 0.012222 0.002363 -0.008351 7.70500 1.54680 9.39812 0.012222 -0.002363 -0.008351 2.81477 9.53450 9.18725 0.000542 0.006055 -0.018471 2.81477 6.52110 9.18725 0.000542 -0.006055 -0.018471 4.91826 10.76745 9.38466 -0.032820 -0.010257 0.005594 4.91826 5.28815 9.38466 -0.032820 0.010257 0.005594 8.52412 13.25635 11.33653 0.022143 0.014743 0.075621 8.52412 2.79925 11.33653 0.022143 -0.014743 0.075621 3.35599 10.70910 11.26643 0.023344 -0.032815 -0.009766 3.35599 5.34650 11.26643 0.023344 0.032815 -0.009766 5.34555 8.02780 8.84127 0.035835 0.000000 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-0.003113 -0.031555 0.50656 2.16307 1.59564 0.006017 0.054488 0.015936 0.50656 13.89253 1.59564 0.006017 -0.054488 0.015936 4.48248 13.58740 9.39112 0.024941 -0.023562 -0.042318 4.48248 2.46820 9.39112 0.024941 0.023562 -0.042318 6.00228 14.16823 9.24781 0.026815 -0.017129 0.010148 6.00228 1.88737 9.24781 0.026815 0.017129 0.010148 9.28378 10.53685 9.21827 0.017167 -0.005896 -0.040820 9.28378 5.51875 9.21827 0.017167 0.005896 -0.040820 1.14483 9.85797 9.00496 0.022833 0.026458 0.029726 1.14483 6.19763 9.00496 0.022833 -0.026458 0.029726 7.39257 2.08785 1.80715 -0.029114 0.063377 -0.026958 7.39257 13.96775 1.80715 -0.029114 -0.063377 -0.026958 7.05179 3.58241 1.31028 -0.074176 0.010415 0.053498 7.05179 12.47319 1.31028 -0.074176 -0.010415 0.053498 5.89448 0.00000 3.79562 0.003561 0.000000 -0.000440 1.10100 0.00000 11.97330 -0.024957 0.000000 -0.010653 4.54212 0.00000 4.61565 -0.016935 0.000000 0.012201 2.61057 0.00000 11.56631 0.012390 0.000000 0.040620 ----------------------------------------------------------------------------------- total drift: -0.140150 0.000000 0.103658 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9725559004 eV energy without entropy= -679.9725559004 energy(sigma->0) = -679.97255590 d Force = 0.4853431E-02[ 0.326E-02, 0.645E-02] d Energy = 0.5333303E-02-0.480E-03 d Force = 0.3664020E+02[ 0.366E+02, 0.366E+02] d Ewald = 0.3664020E+02-0.523E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4438096E-02 (-0.4348621E+00) number of electron 559.9999907 magnetization augmentation part 34.9404118 magnetization free energy = -0.670335870115E+03 energy without entropy= -0.670335870115E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.9740254E-02 (-0.1190023E-01) number of electron 559.9999907 magnetization augmentation part 34.9396755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9202 0.9202 free energy = -0.670345610369E+03 energy without entropy= -0.670345610369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.6083200E-03 (-0.3697864E-03) number of electron 559.9999907 magnetization augmentation part 34.9394852 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2822 1.1041 1.4603 free energy = -0.670345002049E+03 energy without entropy= -0.670345002049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1682379E-03 (-0.1843145E-03) number of electron 559.9999907 magnetization augmentation part 34.9401418 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2891 2.0064 0.9305 0.9305 free energy = -0.670344833811E+03 energy without entropy= -0.670344833811E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 69( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2697263E-05 (-0.2860904E-04) number of electron 559.9999907 magnetization augmentation part 34.9401418 magnetization free energy = -0.670344836508E+03 energy without entropy= -0.670344836508E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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Number of pair interactions contributing to vdW energy: 1130520 Edisp (eV): -9.62804 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 129139.47357127958.84607************ 0.00000 0.00000 521.69979 Hartree138035.02048137684.48155************ -0.00000 -0.00000 328.42817 E(xc) -2505.05652 -2509.67304 -2506.76334 0.00000 -0.00000 1.84956 Local ************************257902.43046 0.00000 -0.00000 -822.23392 n-local -681.53902 -690.65306 -680.74552 -0.00000 -0.00000 -3.54239 augment 153.20403 169.58183 157.02205 -0.00000 0.00000 -1.13543 Kinetic 10137.56675 10372.97320 10198.45085 0.00000 0.00000 -22.64792 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.53381 -11.81752 -8.67080 -0.00000 0.00000 0.53768 ------------------------------------------------------------------------------------- Total -3.22948 -6.96180 -2.53916 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0.060998 -0.008160 0.038414 9.28094 10.53990 9.21788 0.089891 -0.032676 -0.103174 9.28094 5.51570 9.21788 0.089891 0.032676 -0.103174 1.14375 9.85927 9.00673 0.048101 0.004629 0.053834 1.14375 6.19633 9.00673 0.048101 -0.004629 0.053834 7.38976 2.09092 1.80501 -0.020628 0.105069 -0.014815 7.38976 13.96468 1.80501 -0.020628 -0.105069 -0.014815 7.03987 3.58742 1.32003 -0.068382 0.023211 0.050199 7.03987 12.46818 1.32003 -0.068382 -0.023211 0.050199 5.89576 0.00000 3.79670 0.006761 0.000000 -0.028726 1.09469 0.00000 11.97728 0.091280 0.000000 -0.158771 4.54421 0.00000 4.61544 -0.068798 0.000000 0.004207 2.60813 0.00000 11.57540 -0.002318 0.000000 0.030096 ----------------------------------------------------------------------------------- total drift: -0.079666 0.000000 0.141270 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9728716133 eV energy without entropy= -679.9728716133 energy(sigma->0) = -679.97287161 d Force =-0.7382712E-04[-0.666E-02, 0.651E-02] d Energy = 0.3157129E-03-0.390E-03 d Force = 0.7333885E+02[ 0.734E+02, 0.733E+02] d Ewald = 0.7333884E+02 0.267E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2811072E-02 (-0.1112689E+00) number of electron 559.9999909 magnetization augmentation part 34.9379724 magnetization free energy = -0.670342022739E+03 energy without entropy= -0.670342022739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2478972E-02 (-0.2973764E-02) number of electron 559.9999909 magnetization augmentation part 34.9383874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8922 0.8922 free energy = -0.670344501712E+03 energy without entropy= -0.670344501712E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1379138E-03 (-0.9083939E-04) number of electron 559.9999909 magnetization augmentation part 34.9380508 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2622 1.2622 1.2622 free energy = -0.670344363798E+03 energy without entropy= -0.670344363798E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 70( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2493202E-04 (-0.4751774E-04) number of electron 559.9999909 magnetization augmentation part 34.9380508 magnetization free energy = -0.670344338866E+03 energy without entropy= -0.670344338866E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0518 2 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Number of pair interactions contributing to vdW energy: 1130504 Edisp (eV): -9.63018 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 129180.49470127999.49694************ 0.00000 -0.00000 516.89008 Hartree138073.49049137723.93386************ -0.00000 -0.00000 326.69358 E(xc) -2505.04131 -2509.65536 -2506.73895 -0.00000 0.00000 1.84155 Local ************************257989.26708 0.00000 -0.00000 -816.56693 n-local -681.43320 -690.61785 -680.75056 -0.00000 -0.00000 -3.57785 augment 153.19829 169.54408 156.99456 0.00000 -0.00000 -1.09478 Kinetic 10137.57481 10372.71611 10198.39046 -0.00000 0.00000 -22.06844 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.53210 -11.81824 -8.66984 -0.00000 -0.00000 0.53352 ------------------------------------------------------------------------------------- Total -3.29763 -7.25312 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9.25004 0.043591 0.004947 0.024671 9.28237 10.53835 9.21808 0.052086 -0.018318 -0.071781 9.28237 5.51725 9.21808 0.052086 0.018318 -0.071781 1.14430 9.85861 9.00583 0.034882 0.016116 0.041579 1.14430 6.19699 9.00583 0.034882 -0.016116 0.041579 7.39118 2.08937 1.80609 -0.025959 0.084085 -0.021546 7.39118 13.96623 1.80609 -0.025959 -0.084085 -0.021546 7.04590 3.58489 1.31510 -0.072756 0.017885 0.052294 7.04590 12.47071 1.31510 -0.072756 -0.017885 0.052294 5.89511 0.00000 3.79615 0.004674 0.000000 -0.015205 1.09788 0.00000 11.97527 0.031767 0.000000 -0.084868 4.54315 0.00000 4.61554 -0.042920 0.000000 0.007866 2.60936 0.00000 11.57080 0.003890 0.000000 0.036825 ----------------------------------------------------------------------------------- total drift: -0.044887 0.000000 0.130855 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9745222863 eV energy without entropy= -679.9745222863 energy(sigma->0) = -679.97452229 d Force = 0.1366256E-02[-0.635E-03, 0.337E-02] d Energy = 0.1650673E-02-0.284E-03 d Force =-0.3709020E+02[-0.371E+02,-0.371E+02] d Ewald =-0.3709021E+02 0.191E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3404324E-02 (-0.3367846E+00) number of electron 559.9999906 magnetization augmentation part 34.9421027 magnetization free energy = -0.670347768122E+03 energy without entropy= -0.670347768122E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7972906E-02 (-0.9052301E-02) number of electron 559.9999906 magnetization augmentation part 34.9434304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9479 0.9479 free energy = -0.670355741028E+03 energy without entropy= -0.670355741028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5206911E-03 (-0.2214398E-03) number of electron 559.9999906 magnetization augmentation part 34.9424013 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 1.0270 1.7487 free energy = -0.670355220337E+03 energy without entropy= -0.670355220337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1680933E-03 (-0.1383582E-03) number of electron 559.9999906 magnetization augmentation part 34.9424526 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3148 2.1024 0.9210 0.9210 free energy = -0.670355052244E+03 energy without entropy= -0.670355052244E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 71( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1094420E-05 (-0.2408940E-04) number of electron 559.9999906 magnetization augmentation part 34.9424526 magnetization free energy = -0.670355053338E+03 energy without entropy= -0.670355053338E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0615 2 -40.0049 3 -39.6444 4 -39.6444 5 -39.9235 6 -40.5914 7 -40.5614 8 -40.5614 9 -44.2196 10 -44.2196 11 -42.2647 12 -42.2647 13 -42.2991 14 -42.4728 15 -42.2601 16 -42.2601 17 -99.0855 18 -99.0855 19 -98.8562 20 -98.8562 21 -97.0463 22 -97.0463 23 -97.0800 24 -97.0800 25 -98.3374 26 -98.1874 27 -98.1817 28 -98.1817 29 -98.1772 30 -97.5132 31 -98.1300 32 -98.1300 33 -78.3617 34 -78.3617 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0.100E+03 -.134E-14 0.183E+03 -.792E+01 0.000E+00 -.292E+01 0.155E-02 -.632E-13 -.233E-03 ----------------------------------------------------------------------------------------------- 0.649E+02 0.971E-10 0.182E+03 -.384E-12 0.402E-12 -.878E-11 -.649E+02 0.000E+00 -.181E+03 -.324E-02 -.488E-12 -.181E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95678 8.02780 1.69790 -0.015960 0.000000 0.000511 4.54456 8.02780 4.10569 -0.002887 0.000000 0.006462 5.67397 13.06751 4.41794 -0.012713 -0.010800 0.011872 5.67397 2.98809 4.41794 -0.012713 0.010800 0.011872 0.13583 0.00000 4.28105 0.002930 0.000000 -0.023340 3.59386 0.00000 1.50310 -0.024680 0.000000 -0.049139 2.88048 5.04674 2.17484 -0.014693 -0.020739 0.007211 2.88048 11.00886 2.17484 -0.014693 0.020739 0.007211 8.97103 12.19873 3.33576 0.019421 -0.087655 -0.075281 8.97103 3.85687 3.33576 0.019421 0.087655 -0.075281 1.28205 12.11845 8.02684 -0.042566 0.015975 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8.02780 8.53700 -0.009568 0.000000 0.034455 6.25575 0.00000 6.35240 0.010265 0.000000 0.003043 1.07028 0.00000 9.72851 -0.007105 0.000000 -0.001512 5.70720 0.00000 7.81380 0.029767 0.000000 0.037172 1.53764 0.00000 8.23840 0.005057 0.000000 0.025670 1.50491 2.62913 2.69467 0.063566 -0.047407 0.042011 1.50491 13.42647 2.69467 0.063566 0.047407 0.042011 0.50396 2.16712 1.59285 -0.009991 -0.019243 -0.024056 0.50396 13.88848 1.59285 -0.009991 0.019243 -0.024056 4.47940 13.57998 9.38828 -0.025919 -0.030094 0.013284 4.47940 2.47562 9.38828 -0.025919 0.030094 0.013284 6.00052 14.16320 9.25409 0.016528 -0.011735 0.015100 6.00052 1.89240 9.25409 0.016528 0.011735 0.015100 9.28088 10.54055 9.21665 0.018635 -0.011398 -0.027819 9.28088 5.51505 9.21665 0.018635 0.011398 -0.027819 1.14396 9.85992 9.00792 0.008938 0.027715 0.029736 1.14396 6.19568 9.00792 0.008938 -0.027715 0.029736 7.38850 2.09317 1.80401 -0.031268 0.023346 -0.027551 7.38850 13.96243 1.80401 -0.031268 -0.023346 -0.027551 7.03509 3.58923 1.32382 -0.049261 0.007407 0.071821 7.03509 12.46637 1.32382 -0.049261 -0.007407 0.071821 5.89622 0.00000 3.79679 0.006431 0.000000 -0.017346 1.09325 0.00000 11.97718 0.001947 0.000000 -0.040135 4.54418 0.00000 4.61550 -0.002240 0.000000 0.015224 2.60744 0.00000 11.57875 -0.085996 0.000000 0.004648 ----------------------------------------------------------------------------------- total drift: -0.056434 0.000000 0.106862 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9827808157 eV energy without entropy= -679.9827808157 energy(sigma->0) = -679.98278082 d Force = 0.8626608E-02[ 0.331E-02, 0.139E-01] d Energy = 0.8258529E-02 0.368E-03 d Force = 0.6443821E+02[ 0.645E+02, 0.644E+02] d Ewald = 0.6443822E+02-0.650E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008259 1 .order -0.008627 -0.013945 -0.003308 (g-gl).g = 0.556E-01 g.g = 0.403E-01 gl.gl = 0.549E-01 g(Force) = 0.403E-01 g(Stress)= 0.000E+00 ortho = 0.313E-02 gamma = 1.01358 trial = 0.32106 opt step = 0.42092 (harmonic = 0.42092) maximal distance =0.01143338 next E = -679.983663 (d E = -0.00914) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6076497E-03 (-0.3258626E-01) number of electron 559.9999905 magnetization augmentation part 34.9436958 magnetization free energy = -0.670355659893E+03 energy without entropy= -0.670355659893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7804113E-03 (-0.8998602E-03) number of electron 559.9999905 magnetization augmentation part 34.9440405 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9789 0.9789 free energy = -0.670356440305E+03 energy without entropy= -0.670356440305E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 72( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5305099E-04 (-0.2207269E-04) number of electron 559.9999905 magnetization augmentation part 34.9440405 magnetization free energy = -0.670356387254E+03 energy without entropy= -0.670356387254E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0648 2 -40.0026 3 -39.6470 4 -39.6470 5 -39.9257 6 -40.5911 7 -40.5618 8 -40.5618 9 -44.2214 10 -44.2214 11 -42.2644 12 -42.2644 13 -42.3001 14 -42.4692 15 -42.2622 16 -42.2622 17 -99.0867 18 -99.0867 19 -98.8537 20 -98.8537 21 -97.0464 22 -97.0464 23 -97.0807 24 -97.0807 25 -98.3382 26 -98.1864 27 -98.1804 28 -98.1804 29 -98.1758 30 -97.5125 31 -98.1338 32 -98.1338 33 -78.3652 34 -78.3652 35 -78.5168 36 -78.5168 37 -78.5469 38 -78.5469 39 -78.7042 40 -78.7042 41 -78.4801 42 -78.4801 43 -78.5330 44 -78.5330 45 -79.0023 46 -79.0023 47 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----------------------------------------------------------------------------------------------- 0.658E+02 0.707E-10 0.181E+03 0.639E-12 -.429E-12 0.568E-12 -.656E+02 0.000E+00 -.181E+03 -.242E+00 0.686E-11 -.104E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95586 8.02780 1.69569 -0.010388 0.000000 0.010094 4.54405 8.02780 4.10553 -0.005190 0.000000 0.009338 5.67437 13.06843 4.41780 -0.014601 -0.014832 0.011780 5.67437 2.98717 4.41780 -0.014601 0.014832 0.011780 0.13600 0.00000 4.28135 0.005251 0.000000 -0.025136 3.59284 0.00000 1.50083 -0.028264 0.000000 -0.053603 2.88036 5.04666 2.17484 -0.013237 -0.021044 0.008029 2.88036 11.00894 2.17484 -0.013237 0.021044 0.008029 8.97091 12.19877 3.33535 0.023688 -0.094974 -0.076140 8.97091 3.85683 3.33535 0.023688 0.094974 -0.076140 1.28259 12.11857 8.02724 -0.046729 0.016506 -0.054837 1.28259 3.93703 8.02724 -0.046729 -0.016506 -0.054837 8.36854 0.00000 8.28225 -0.005694 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5.89657 0.00000 3.79699 0.006861 0.000000 -0.017734 1.09181 0.00000 11.97778 -0.006215 0.000000 -0.027405 4.54450 0.00000 4.61548 0.009646 0.000000 0.017648 2.60684 0.00000 11.58122 -0.112778 0.000000 -0.005368 ----------------------------------------------------------------------------------- total drift: -0.065928 0.000000 0.124348 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9833475904 eV energy without entropy= -679.9833475904 energy(sigma->0) = -679.98334759 d Force = 0.5864558E-03[ 0.144E-03, 0.103E-02] d Energy = 0.5667747E-03 0.197E-04 d Force = 0.2005060E+02[ 0.201E+02, 0.200E+02] d Ewald = 0.2005060E+02 0.913E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7266055E-02 (-0.1653689E+00) number of electron 559.9999903 magnetization augmentation part 34.9440988 magnetization free energy = -0.670363706359E+03 energy without entropy= -0.670363706359E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3878288E-02 (-0.4474431E-02) number of electron 559.9999903 magnetization augmentation part 34.9440610 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8782 0.8782 free energy = -0.670367584647E+03 energy without entropy= -0.670367584647E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1680767E-03 (-0.1118635E-03) number of electron 559.9999903 magnetization augmentation part 34.9433765 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 1.0910 1.6265 free energy = -0.670367416571E+03 energy without entropy= -0.670367416571E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 73( 4) 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0.101E+03 -.354E-13 0.183E+03 -.795E+01 0.000E+00 -.294E+01 0.335E-02 0.919E-13 -.433E-03 ----------------------------------------------------------------------------------------------- 0.670E+02 0.454E-10 0.181E+03 0.142E-12 -.199E-12 -.901E-11 -.671E+02 0.000E+00 -.181E+03 0.387E-01 0.366E-11 -.164E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95373 8.02780 1.69115 -0.004982 0.000000 0.011698 4.54289 8.02780 4.10533 -0.002874 0.000000 0.016103 5.67498 13.07013 4.41768 -0.011946 -0.015511 0.015063 5.67498 2.98547 4.41768 -0.011946 0.015511 0.015063 0.13644 0.00000 4.28160 0.004841 0.000000 -0.024842 3.59022 0.00000 1.49511 -0.019841 0.000000 -0.043126 2.87986 5.04616 2.17497 -0.012547 -0.022604 0.006195 2.87986 11.00944 2.17497 -0.012547 0.022604 0.006195 8.97104 12.19729 3.33322 0.014732 -0.064352 -0.050240 8.97104 3.85831 3.33322 0.014732 0.064352 -0.050240 1.28295 12.11910 8.02720 -0.034516 0.010117 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7.02391 3.59351 1.33361 -0.051498 0.019988 0.057678 7.02391 12.46209 1.33361 -0.051498 -0.019988 0.057678 5.89741 0.00000 3.79712 -0.002240 0.000000 0.013787 1.08864 0.00000 11.97859 -0.065484 0.000000 0.061413 4.54534 0.00000 4.61574 0.045459 0.000000 0.026119 2.60371 0.00000 11.58639 -0.054193 0.000000 0.028361 ----------------------------------------------------------------------------------- total drift: -0.031941 0.000000 0.102836 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9919107198 eV energy without entropy= -679.9919107198 energy(sigma->0) = -679.99191072 d Force = 0.8276601E-02[ 0.606E-02, 0.105E-01] d Energy = 0.8563129E-02-0.287E-03 d Force = 0.4779174E+02[ 0.478E+02, 0.478E+02] d Ewald = 0.4779173E+02 0.793E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008563 1 .order -0.008277 -0.010494 -0.006059 (g-gl).g = 0.251E-01 g.g = 0.299E-01 gl.gl = 0.403E-01 g(Force) = 0.299E-01 g(Stress)= 0.000E+00 ortho = 0.144E-02 gamma = 0.62414 trial = 0.34103 opt step = 0.80694 (harmonic = 0.80694) maximal distance =0.01675390 next E = -679.995763 (d E = -0.01242) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1673157E-02 (-0.3109692E+00) number of electron 559.9999903 magnetization augmentation part 34.9436768 magnetization free energy = -0.670369089728E+03 energy without entropy= -0.670369089728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7405456E-02 (-0.8613547E-02) number of electron 559.9999903 magnetization augmentation part 34.9436223 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8773 0.8773 free energy = -0.670376495184E+03 energy without entropy= -0.670376495184E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3548868E-03 (-0.2183762E-03) number of electron 559.9999903 magnetization augmentation part 34.9425266 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3574 1.0847 1.6302 free energy = -0.670376140297E+03 energy without entropy= -0.670376140297E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1126421E-03 (-0.1491203E-03) number of electron 559.9999903 magnetization augmentation part 34.9423790 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3113 2.0477 0.9856 0.9007 free energy = -0.670376027655E+03 energy without entropy= -0.670376027655E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 74( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4662186E-05 (-0.2617509E-04) number of electron 559.9999903 magnetization augmentation part 34.9423790 magnetization free energy = -0.670376022993E+03 energy without entropy= -0.670376022993E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0882 2 -40.0046 3 -39.6524 4 -39.6524 5 -39.9231 6 -40.5911 7 -40.5684 8 -40.5684 9 -44.2211 10 -44.2211 11 -42.2592 12 -42.2592 13 -42.3161 14 -42.4408 15 -42.2527 16 -42.2527 17 -99.0862 18 -99.0862 19 -98.8428 20 -98.8428 21 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9.01287 -0.060610 0.062459 -0.017071 1.14341 6.19203 9.01287 -0.060610 -0.062459 -0.017071 7.38219 2.10046 1.79897 -0.043258 -0.086061 -0.039339 7.38219 13.95514 1.79897 -0.043258 0.086061 -0.039339 7.01322 3.59751 1.34329 -0.061514 0.038664 0.034193 7.01322 12.45809 1.34329 -0.061514 -0.038664 0.034193 5.89857 0.00000 3.79730 -0.013713 0.000000 0.057495 1.08431 0.00000 11.97971 -0.149243 0.000000 0.187038 4.54648 0.00000 4.61609 0.095242 0.000000 0.038330 2.59944 0.00000 11.59347 0.031037 0.000000 0.077893 ----------------------------------------------------------------------------------- total drift: -0.014543 0.000000 0.085918 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -679.9972588595 eV energy without entropy= -679.9972588595 energy(sigma->0) = -679.99725886 d Force = 0.4976549E-02[ 0.168E-02, 0.828E-02] d Energy = 0.5348140E-02-0.372E-03 d Force = 0.6533414E+02[ 0.654E+02, 0.653E+02] d Ewald = 0.6533413E+02 0.148E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.7061023E-02 (-0.8754583E-01) number of electron 559.9999906 magnetization augmentation part 34.9389262 magnetization free energy = -0.670383088678E+03 energy without entropy= -0.670383088678E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2202445E-02 (-0.2499040E-02) number of electron 559.9999906 magnetization augmentation part 34.9391666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8961 0.8961 free energy = -0.670385291123E+03 energy without entropy= -0.670385291123E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 75( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9871292E-04 (-0.6123190E-04) number of electron 559.9999906 magnetization augmentation part 34.9391666 magnetization free energy = -0.670385192410E+03 energy without entropy= -0.670385192410E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0932 2 -40.0070 3 -39.6515 4 -39.6515 5 -39.9205 6 -40.5910 7 -40.5685 8 -40.5685 9 -44.2222 10 -44.2222 11 -42.2611 12 -42.2611 13 -42.3169 14 -42.4425 15 -42.2510 16 -42.2510 17 -99.0830 18 -99.0830 19 -98.8429 20 -98.8429 21 -97.0564 22 -97.0564 23 -97.0700 24 -97.0700 25 -98.3470 26 -98.1906 27 -98.1881 28 -98.1881 29 -98.1591 30 -97.5090 31 -98.1590 32 -98.1590 33 -78.3401 34 -78.3401 35 -78.5278 36 -78.5278 37 -78.5439 38 -78.5439 39 -78.7005 40 -78.7005 41 -78.4429 42 -78.4429 43 -78.5171 44 -78.5171 45 -78.9674 46 -78.9674 47 -78.3993 48 -78.3993 49 -79.3122 50 -80.1994 51 -80.1994 52 -78.8517 53 -78.8517 54 -79.1814 55 -79.1814 56 -79.9824 57 -79.9824 58 -76.8490 59 -76.8490 60 -76.8276 61 -76.8276 62 -76.7780 63 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-12.6560 2.00000 102 -12.5246 2.00000 103 -12.4243 2.00000 104 -12.3774 2.00000 105 -12.2310 2.00000 106 -12.2284 2.00000 107 -12.0528 2.00000 108 -11.9662 2.00000 109 -11.9172 2.00000 110 -11.8652 2.00000 111 -11.7396 2.00000 112 -11.6126 2.00000 113 -11.6073 2.00000 114 -11.5656 2.00000 115 -11.4931 2.00000 116 -11.4247 2.00000 117 -11.2972 2.00000 118 -11.2624 2.00000 119 -11.0869 2.00000 120 -11.0448 2.00000 121 -10.9615 2.00000 122 -10.9346 2.00000 123 -10.8935 2.00000 124 -10.8546 2.00000 125 -10.7253 2.00000 126 -10.7126 2.00000 127 -10.7076 2.00000 128 -10.6234 2.00000 129 -10.6146 2.00000 130 -10.5947 2.00000 131 -10.5572 2.00000 132 -10.4654 2.00000 133 -10.4284 2.00000 134 -10.2951 2.00000 135 -10.2814 2.00000 136 -10.1414 2.00000 137 -10.1083 2.00000 138 -10.0995 2.00000 139 -10.0647 2.00000 140 -10.0029 2.00000 141 -9.7797 2.00000 142 -9.7243 2.00000 143 -9.4568 2.00000 144 -9.4562 2.00000 145 -9.3883 2.00000 146 -9.3526 2.00000 147 -9.3442 2.00000 148 -9.2196 2.00000 149 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300 2.1997 0.00000 301 2.2564 0.00000 302 2.3130 0.00000 303 2.3634 0.00000 304 2.4216 0.00000 305 2.5324 0.00000 306 2.6283 0.00000 307 2.6478 0.00000 308 2.7363 0.00000 309 2.7670 0.00000 310 2.7970 0.00000 311 2.8273 0.00000 312 2.8355 0.00000 313 2.8885 0.00000 314 2.9366 0.00000 315 2.9596 0.00000 316 3.0133 0.00000 317 3.0768 0.00000 318 3.1036 0.00000 319 3.1298 0.00000 320 3.1737 0.00000 321 3.2152 0.00000 322 3.2344 0.00000 323 3.2806 0.00000 324 3.3435 0.00000 325 3.3603 0.00000 326 3.3919 0.00000 327 3.4663 0.00000 328 3.4724 0.00000 329 3.5118 0.00000 330 3.5437 0.00000 331 3.6066 0.00000 332 3.6148 0.00000 333 3.6533 0.00000 334 3.6567 0.00000 335 3.7129 0.00000 336 3.7137 0.00000 337 3.7367 0.00000 338 3.7479 0.00000 339 3.7591 0.00000 340 3.8187 0.00000 341 3.8438 0.00000 342 3.8600 0.00000 343 3.9514 0.00000 344 3.9735 0.00000 345 3.9937 0.00000 346 4.0086 0.00000 347 4.0273 0.00000 348 4.0451 0.00000 349 4.0801 0.00000 350 4.1128 0.00000 351 4.1286 0.00000 352 4.1504 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7961 2.00000 2 -33.3087 2.00000 3 -33.2911 2.00000 4 -33.2910 2.00000 5 -32.7296 2.00000 6 -32.6377 2.00000 7 -32.3921 2.00000 8 -32.3919 2.00000 9 -27.4924 2.00000 10 -27.4854 2.00000 11 -27.1895 2.00000 12 -27.1838 2.00000 13 -25.4546 2.00000 14 -25.4477 2.00000 15 -25.4086 2.00000 16 -25.4034 2.00000 17 -25.1217 2.00000 18 -25.1202 2.00000 19 -24.7966 2.00000 20 -24.7950 2.00000 21 -24.7333 2.00000 22 -24.7292 2.00000 23 -24.4943 2.00000 24 -24.4920 2.00000 25 -24.1313 2.00000 26 -24.0232 2.00000 27 -23.8845 2.00000 28 -23.8644 2.00000 29 -23.6924 2.00000 30 -23.6621 2.00000 31 -23.3752 2.00000 32 -23.3662 2.00000 33 -23.3431 2.00000 34 -23.3314 2.00000 35 -23.2927 2.00000 36 -23.2349 2.00000 37 -23.1777 2.00000 38 -23.1742 2.00000 39 -23.0600 2.00000 40 -23.0261 2.00000 41 -23.0146 2.00000 42 -23.0101 2.00000 43 -23.0018 2.00000 44 -22.8956 2.00000 45 -22.8823 2.00000 46 -22.8721 2.00000 47 -22.8635 2.00000 48 -22.8090 2.00000 49 -22.7966 2.00000 50 -22.5750 2.00000 51 -21.3604 2.00000 52 -21.3516 2.00000 53 -21.3134 2.00000 54 -21.3087 2.00000 55 -21.2706 2.00000 56 -21.2672 2.00000 57 -21.2317 2.00000 58 -21.2234 2.00000 59 -21.2172 2.00000 60 -21.2077 2.00000 61 -21.1910 2.00000 62 -21.1851 2.00000 63 -17.9217 2.00000 64 -17.8964 2.00000 65 -17.8287 2.00000 66 -17.8172 2.00000 67 -17.8063 2.00000 68 -17.7891 2.00000 69 -17.7491 2.00000 70 -17.2626 2.00000 71 -17.2438 2.00000 72 -17.1522 2.00000 73 -17.1431 2.00000 74 -16.8500 2.00000 75 -16.8273 2.00000 76 -16.8137 2.00000 77 -16.8023 2.00000 78 -16.7966 2.00000 79 -16.7686 2.00000 80 -16.7159 2.00000 81 -16.7141 2.00000 82 -16.5572 2.00000 83 -16.2576 2.00000 84 -16.2277 2.00000 85 -16.2007 2.00000 86 -16.1627 2.00000 87 -16.1584 2.00000 88 -16.0709 2.00000 89 -15.9381 2.00000 90 -15.9299 2.00000 91 -15.9227 2.00000 92 -15.9142 2.00000 93 -15.8875 2.00000 94 -15.8853 2.00000 95 -13.4093 2.00000 96 -13.2909 2.00000 97 -13.1720 2.00000 98 -13.1680 2.00000 99 -13.0964 2.00000 100 -13.0075 2.00000 101 -12.6579 2.00000 102 -12.5297 2.00000 103 -12.4229 2.00000 104 -12.3777 2.00000 105 -12.2251 2.00000 106 -12.2210 2.00000 107 -12.0400 2.00000 108 -11.9639 2.00000 109 -11.9320 2.00000 110 -11.8587 2.00000 111 -11.7275 2.00000 112 -11.6311 2.00000 113 -11.5867 2.00000 114 -11.5509 2.00000 115 -11.5158 2.00000 116 -11.4504 2.00000 117 -11.3180 2.00000 118 -11.2617 2.00000 119 -11.0906 2.00000 120 -11.0686 2.00000 121 -10.9387 2.00000 122 -10.8809 2.00000 123 -10.8479 2.00000 124 -10.8008 2.00000 125 -10.7755 2.00000 126 -10.7721 2.00000 127 -10.7630 2.00000 128 -10.6744 2.00000 129 -10.6013 2.00000 130 -10.5689 2.00000 131 -10.5355 2.00000 132 -10.4550 2.00000 133 -10.4024 2.00000 134 -10.2500 2.00000 135 -10.2443 2.00000 136 -10.1335 2.00000 137 -10.1279 2.00000 138 -10.1133 2.00000 139 -10.0684 2.00000 140 -10.0213 2.00000 141 -9.7972 2.00000 142 -9.7402 2.00000 143 -9.4839 2.00000 144 -9.4564 2.00000 145 -9.3925 2.00000 146 -9.3756 2.00000 147 -9.2650 2.00000 148 -9.2122 2.00000 149 -9.0443 2.00000 150 -8.9863 2.00000 151 -8.8671 2.00000 152 -8.8545 2.00000 153 -8.8208 2.00000 154 -8.6842 2.00000 155 -8.4254 2.00000 156 -8.3921 2.00000 157 -8.2710 2.00000 158 -8.2675 2.00000 159 -8.1479 2.00000 160 -8.0575 2.00000 161 -7.9430 2.00000 162 -7.9246 2.00000 163 -7.8956 2.00000 164 -7.8615 2.00000 165 -7.8596 2.00000 166 -7.8088 2.00000 167 -7.7982 2.00000 168 -7.7506 2.00000 169 -7.6774 2.00000 170 -7.5618 2.00000 171 -7.5337 2.00000 172 -7.5328 2.00000 173 -7.5130 2.00000 174 -7.4817 2.00000 175 -7.4637 2.00000 176 -7.4127 2.00000 177 -7.4077 2.00000 178 -7.3135 2.00000 179 -7.2651 2.00000 180 -7.2469 2.00000 181 -7.2229 2.00000 182 -7.2124 2.00000 183 -7.1503 2.00000 184 -7.1470 2.00000 185 -7.1179 2.00000 186 -7.0703 2.00000 187 -7.0393 2.00000 188 -6.9765 2.00000 189 -6.9455 2.00000 190 -6.9402 2.00000 191 -6.9166 2.00000 192 -6.8451 2.00000 193 -6.8276 2.00000 194 -6.7979 2.00000 195 -6.7446 2.00000 196 -6.7343 2.00000 197 -6.6614 2.00000 198 -6.6112 2.00000 199 -6.5600 2.00000 200 -6.3343 2.00000 201 -6.2518 2.00000 202 -6.2418 2.00000 203 -6.2199 2.00000 204 -6.2167 2.00000 205 -6.2016 2.00000 206 -6.1612 2.00000 207 -6.1371 2.00000 208 -6.1282 2.00000 209 -6.0972 2.00000 210 -6.0644 2.00000 211 -6.0545 2.00000 212 -6.0436 2.00000 213 -6.0370 2.00000 214 -6.0271 2.00000 215 -6.0096 2.00000 216 -5.9697 2.00000 217 -5.9566 2.00000 218 -5.9388 2.00000 219 -5.9262 2.00000 220 -5.9106 2.00000 221 -5.9030 2.00000 222 -5.8808 2.00000 223 -5.8252 2.00000 224 -5.8080 2.00000 225 -5.8060 2.00000 226 -5.7971 2.00000 227 -5.7857 2.00000 228 -5.7154 2.00000 229 -5.7089 2.00000 230 -5.6909 2.00000 231 -5.6330 2.00000 232 -5.6185 2.00000 233 -5.5696 2.00000 234 -5.4621 2.00000 235 -5.4429 2.00000 236 -5.3516 2.00000 237 -5.3207 2.00000 238 -5.2832 2.00000 239 -5.2318 2.00000 240 -5.2057 2.00000 241 -5.1733 2.00000 242 -5.1511 2.00000 243 -5.1418 2.00000 244 -5.1133 2.00000 245 -5.0958 2.00000 246 -5.0842 2.00000 247 -5.0641 2.00000 248 -5.0581 2.00000 249 -5.0478 2.00000 250 -5.0230 2.00000 251 -4.9999 2.00000 252 -4.9945 2.00000 253 -4.9785 2.00000 254 -4.9446 2.00000 255 -4.9426 2.00000 256 -4.9147 2.00000 257 -4.8883 2.00000 258 -4.8422 2.00000 259 -4.8354 2.00000 260 -4.8163 2.00000 261 -4.7904 2.00000 262 -4.7804 2.00000 263 -4.7547 2.00000 264 -4.7532 2.00000 265 -4.6890 2.00000 266 -4.6350 2.00000 267 -4.5730 2.00000 268 -4.4405 2.00000 269 -3.6839 2.00000 270 -3.6318 2.00000 271 -3.5335 2.00000 272 -3.4984 2.00000 273 -3.0311 2.00000 274 -3.0156 2.00000 275 -2.9709 2.00000 276 -2.9585 2.00000 277 -2.9212 2.00000 278 -2.8877 2.00000 279 -2.8853 2.00000 280 -2.8592 2.00000 281 -0.1763 0.00000 282 -0.1123 0.00000 283 0.4689 0.00000 284 0.5154 0.00000 285 0.6958 0.00000 286 0.8639 0.00000 287 0.9452 0.00000 288 1.2340 0.00000 289 1.5792 0.00000 290 1.6534 0.00000 291 1.6589 0.00000 292 1.7241 0.00000 293 1.7348 0.00000 294 1.8441 0.00000 295 1.9271 0.00000 296 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0.49947 2.17162 1.58708 -0.006366 0.002590 -0.005101 0.49947 13.88398 1.58708 -0.006366 -0.002590 -0.005101 4.47327 13.56715 9.38505 0.029255 -0.011204 -0.021473 4.47327 2.48845 9.38505 0.029255 0.011204 -0.021473 5.99870 14.15494 9.26407 -0.043902 -0.025606 -0.013284 5.99870 1.90066 9.26407 -0.043902 0.025606 -0.013284 9.27712 10.54541 9.21324 -0.058392 0.015554 0.056850 9.27712 5.51019 9.21324 -0.058392 -0.015554 0.056850 1.14285 9.86496 9.01401 -0.045869 0.050091 -0.009906 1.14285 6.19064 9.01401 -0.045869 -0.050091 -0.009906 7.38028 2.10164 1.79741 -0.038429 -0.071389 -0.033037 7.38028 13.95396 1.79741 -0.038429 0.071389 -0.033037 7.00737 3.59981 1.34843 -0.062488 0.046120 0.024272 7.00737 12.45579 1.34843 -0.062488 -0.046120 0.024272 5.89906 0.00000 3.79780 -0.013775 0.000000 0.062018 1.08106 0.00000 11.98159 -0.107708 0.000000 0.140282 4.54773 0.00000 4.61654 0.075294 0.000000 0.037921 2.59749 0.00000 11.59760 0.046844 0.000000 0.082989 ----------------------------------------------------------------------------------- total drift: -0.117593 0.000000 0.043585 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0045667409 eV energy without entropy= -680.0045667409 energy(sigma->0) = -680.00456674 d Force = 0.7249100E-02[ 0.617E-02, 0.833E-02] d Energy = 0.7307881E-02-0.588E-04 d Force = 0.3430884E+02[ 0.343E+02, 0.343E+02] d Ewald = 0.3430884E+02 0.449E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007308 1 .order -0.007249 -0.008332 -0.006166 (g-gl).g = 0.484E-01 g.g = 0.513E-01 gl.gl = 0.299E-01 g(Force) = 0.513E-01 g(Stress)= 0.000E+00 ortho = 0.360E-02 gamma = 1.61894 trial = 0.14575 opt step = 0.56050 (harmonic = 0.56050) maximal distance =0.01976456 next E = -680.013280 (d E = -0.01602) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1894536E-02 (-0.7054964E+00) number of electron 559.9999920 magnetization augmentation part 34.9299847 magnetization free energy = -0.670383396588E+03 energy without entropy= -0.670383396588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1696141E-01 (-0.1957163E-01) number of electron 559.9999920 magnetization augmentation part 34.9311462 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8994 0.8994 free energy = -0.670400358002E+03 energy without entropy= -0.670400358002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8025636E-03 (-0.5024630E-03) number of electron 559.9999920 magnetization augmentation part 34.9301261 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3267 1.0277 1.6257 free energy = -0.670399555438E+03 energy without entropy= -0.670399555438E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2327779E-03 (-0.3477692E-03) number of electron 559.9999920 magnetization augmentation part 34.9293967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2973 2.0677 0.9121 0.9121 free energy = -0.670399322660E+03 energy without entropy= -0.670399322660E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 76( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4379661E-05 (-0.6193470E-04) number of electron 559.9999920 magnetization augmentation part 34.9293967 magnetization free energy = -0.670399327040E+03 energy without entropy= -0.670399327040E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1094 2 -40.0205 3 -39.6481 4 -39.6481 5 -39.9105 6 -40.5902 7 -40.5631 8 -40.5631 9 -44.2277 10 -44.2277 11 -42.2783 12 -42.2783 13 -42.3205 14 -42.4691 15 -42.2519 16 -42.2519 17 -99.0845 18 -99.0845 19 -98.8526 20 -98.8526 21 -97.0645 22 -97.0645 23 -97.0708 24 -97.0708 25 -98.3448 26 -98.2068 27 -98.1937 28 -98.1937 29 -98.1488 30 -97.5044 31 -98.1642 32 -98.1642 33 -78.3297 34 -78.3297 35 -78.5505 36 -78.5505 37 -78.5486 38 -78.5486 39 -78.6895 40 -78.6895 41 -78.4889 42 -78.4889 43 -78.5312 44 -78.5312 45 -78.9474 46 -78.9474 47 -78.3871 48 -78.3871 49 -79.3259 50 -80.2135 51 -80.2135 52 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0.179E+03 -.153E-11 -.110E-14 0.375E-11 -.708E+02 0.000E+00 -.179E+03 -.935E-03 0.274E-11 0.115E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94497 8.02780 1.67312 -0.003541 0.000000 0.006048 4.53804 8.02780 4.10521 -0.001724 0.000000 0.012675 5.67716 13.07654 4.41781 -0.007183 -0.016787 0.029926 5.67716 2.97906 4.41781 -0.007183 0.016787 0.029926 0.13836 0.00000 4.28192 0.000523 0.000000 -0.020712 3.57913 0.00000 1.47113 -0.022556 0.000000 -0.018898 2.87763 5.04347 2.17557 0.000055 -0.027721 -0.003792 2.87763 11.01213 2.17557 0.000055 0.027721 -0.003792 8.97167 12.19075 3.32416 -0.027755 0.071307 0.063693 8.97167 3.86485 3.32416 -0.027755 -0.071307 0.063693 1.28392 12.12125 8.02573 0.025940 -0.005039 -0.022171 1.28392 3.93435 8.02573 0.025940 0.005039 -0.022171 8.36979 0.00000 8.28949 0.035585 0.000000 -0.009121 3.47160 8.02780 8.01690 0.010042 0.000000 0.009628 6.04319 11.91991 8.22010 -0.029236 -0.027381 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4.55129 0.00000 4.61782 0.013992 0.000000 0.035064 2.59195 0.00000 11.60935 0.083625 0.000000 0.098891 ----------------------------------------------------------------------------------- total drift: -0.116298 0.000000 0.012520 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0133990698 eV energy without entropy= -680.0133990698 energy(sigma->0) = -680.01339907 d Force = 0.9112231E-02[ 0.680E-03, 0.175E-01] d Energy = 0.8832329E-02 0.280E-03 d Force = 0.9770271E+02[ 0.978E+02, 0.976E+02] d Ewald = 0.9770273E+02-0.199E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5452300E-02 (-0.1588386E+00) number of electron 559.9999924 magnetization augmentation part 34.9305667 magnetization free energy = -0.670404774960E+03 energy without entropy= -0.670404774960E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4044480E-02 (-0.4542022E-02) number of electron 559.9999924 magnetization augmentation part 34.9299466 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9241 0.9241 free energy = -0.670408819440E+03 energy without entropy= -0.670408819440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2128247E-03 (-0.1098165E-03) number of electron 559.9999924 magnetization augmentation part 34.9301713 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4388 0.9988 1.8788 free energy = -0.670408606616E+03 energy without entropy= -0.670408606616E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 77( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4551090E-05 (-0.9305835E-04) number of electron 559.9999924 magnetization augmentation part 34.9301713 magnetization free energy = -0.670408611167E+03 energy without entropy= -0.670408611167E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1155 2 -40.0214 3 -39.6483 4 -39.6483 5 -39.9087 6 -40.5880 7 -40.5609 8 -40.5609 9 -44.2353 10 -44.2353 11 -42.2804 12 -42.2804 13 -42.3200 14 -42.4716 15 -42.2567 16 -42.2567 17 -99.0825 18 -99.0825 19 -98.8505 20 -98.8505 21 -97.0635 22 -97.0635 23 -97.0787 24 -97.0787 25 -98.3439 26 -98.2094 27 -98.1905 28 -98.1905 29 -98.1413 30 -97.4995 31 -98.1661 32 -98.1661 33 -78.3406 34 -78.3406 35 -78.5440 36 -78.5440 37 -78.5530 38 -78.5530 39 -78.6883 40 -78.6883 41 -78.4814 42 -78.4814 43 -78.5301 44 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----------------------------------------------------------------------------------------------- 0.706E+02 0.960E-10 0.179E+03 0.526E-12 -.559E-12 0.441E-11 -.709E+02 0.000E+00 -.179E+03 0.124E+00 -.151E-11 0.194E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94300 8.02780 1.66929 -0.001690 0.000000 0.003695 4.53695 8.02780 4.10539 -0.000639 0.000000 0.014053 5.67753 13.07770 4.41824 -0.008331 -0.014095 0.027918 5.67753 2.97790 4.41824 -0.008331 0.014095 0.027918 0.13880 0.00000 4.28169 0.000913 0.000000 -0.020192 3.57640 0.00000 1.46559 -0.017006 0.000000 -0.015894 2.87712 5.04251 2.17567 0.005931 -0.026533 -0.004494 2.87712 11.01309 2.17567 0.005931 0.026533 -0.004494 8.97151 12.19005 3.32284 -0.032656 0.085799 0.074870 8.97151 3.86555 3.32284 -0.032656 -0.085799 0.074870 1.28437 12.12166 8.02503 0.035190 -0.005679 -0.021631 1.28437 3.93394 8.02503 0.035190 0.005679 -0.021631 8.37045 0.00000 8.29069 0.036229 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1.07552 0.00000 9.74522 -0.022966 0.000000 -0.014781 5.70900 0.00000 7.82763 0.028284 0.000000 0.015229 1.54838 0.00000 8.25750 -0.002493 0.000000 0.003858 1.50503 2.62063 2.68928 -0.054952 0.022861 -0.032478 1.50503 13.43497 2.68928 -0.054952 -0.022861 -0.032478 0.49553 2.17520 1.58209 0.000969 0.022176 0.012967 0.49553 13.88040 1.58209 0.000969 -0.022176 0.012967 4.46920 13.55622 9.38180 0.033420 -0.005420 -0.012080 4.46920 2.49938 9.38180 0.033420 0.005420 -0.012080 5.99573 14.14732 9.27178 -0.032896 -0.000719 0.005261 5.99573 1.90828 9.27178 -0.032896 0.000719 0.005261 9.27243 10.54971 9.21206 0.048409 -0.016408 -0.043506 9.27243 5.50589 9.21206 0.048409 0.016408 -0.043506 1.14048 9.87084 9.01881 0.001449 0.006813 0.011174 1.14048 6.18476 9.01881 0.001449 -0.006813 0.011174 7.37213 2.10624 1.79080 -0.022718 -0.006590 -0.010933 7.37213 13.94936 1.79080 -0.022718 0.006590 -0.010933 6.98258 3.60998 1.36962 -0.040010 0.044856 0.026067 6.98258 12.44562 1.36962 -0.040010 -0.044856 0.026067 5.90091 0.00000 3.80063 0.005267 0.000000 0.016424 1.06775 0.00000 11.98944 0.008851 0.000000 -0.005040 4.55303 0.00000 4.61877 -0.007295 0.000000 0.029664 2.59041 0.00000 11.61568 -0.051500 0.000000 0.036842 ----------------------------------------------------------------------------------- total drift: -0.239009 0.000000 0.097453 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0201049077 eV energy without entropy= -680.0201049077 energy(sigma->0) = -680.02010491 d Force = 0.6302489E-02[ 0.412E-02, 0.848E-02] d Energy = 0.6705838E-02-0.403E-03 d Force = 0.3964984E+02[ 0.397E+02, 0.396E+02] d Ewald = 0.3964985E+02-0.117E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006706 1 .order -0.006302 -0.008482 -0.004123 (g-gl).g = 0.415E-01 g.g = 0.358E-01 gl.gl = 0.513E-01 g(Force) = 0.358E-01 g(Stress)= 0.000E+00 ortho = 0.164E-02 gamma = 0.80806 trial = 0.22870 opt step = 0.34625 (harmonic = 0.44507) maximal distance =0.00994876 next E = -680.021219 (d E = -0.00782) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2390795E-02 (-0.4244764E-01) number of electron 559.9999926 magnetization augmentation part 34.9307867 magnetization free energy = -0.670410997410E+03 energy without entropy= -0.670410997410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1083841E-02 (-0.1246503E-02) number of electron 559.9999926 magnetization augmentation part 34.9303417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9265 0.9265 free energy = -0.670412081251E+03 energy without entropy= -0.670412081251E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 78( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6249078E-04 (-0.3330875E-04) number of electron 559.9999926 magnetization augmentation part 34.9303417 magnetization free energy = -0.670412018761E+03 energy without entropy= -0.670412018761E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1176 2 -40.0205 3 -39.6483 4 -39.6483 5 -39.9082 6 -40.5868 7 -40.5599 8 -40.5599 9 -44.2384 10 -44.2384 11 -42.2808 12 -42.2808 13 -42.3190 14 -42.4719 15 -42.2581 16 -42.2581 17 -99.0830 18 -99.0830 19 -98.8502 20 -98.8502 21 -97.0642 22 -97.0642 23 -97.0796 24 -97.0796 25 -98.3428 26 -98.2094 27 -98.1885 28 -98.1885 29 -98.1378 30 -97.4981 31 -98.1679 32 -98.1679 33 -78.3448 34 -78.3448 35 -78.5506 36 -78.5506 37 -78.5509 38 -78.5509 39 -78.6860 40 -78.6860 41 -78.4787 42 -78.4787 43 -78.5249 44 -78.5249 45 -78.9452 46 -78.9452 47 -78.3790 48 -78.3790 49 -79.3253 50 -80.2225 51 -80.2225 52 -78.8477 53 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0.849E-13 0.142E-12 -.706E+02 0.000E+00 -.178E+03 -.422E+00 0.970E-11 0.564E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94199 8.02780 1.66732 -0.002334 0.000000 0.004074 4.53639 8.02780 4.10549 -0.000926 0.000000 0.012842 5.67772 13.07829 4.41846 -0.010170 -0.015792 0.027648 5.67772 2.97731 4.41846 -0.010170 0.015792 0.027648 0.13902 0.00000 4.28157 -0.000891 0.000000 -0.019536 3.57500 0.00000 1.46275 -0.012159 0.000000 -0.013364 2.87685 5.04201 2.17572 0.007601 -0.026235 -0.003147 2.87685 11.01359 2.17572 0.007601 0.026235 -0.003147 8.97143 12.18968 3.32216 -0.038383 0.091929 0.080666 8.97143 3.86592 3.32216 -0.038383 -0.091929 0.080666 1.28459 12.12187 8.02466 0.038986 -0.005515 -0.019706 1.28459 3.93373 8.02466 0.038986 0.005515 -0.019706 8.37079 0.00000 8.29131 0.034419 0.000000 -0.014558 3.47281 8.02780 8.01529 0.005960 0.000000 0.004688 6.04418 11.91857 8.22165 -0.009331 -0.017433 -0.016049 6.04418 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-0.020489 0.000000 0.027323 2.58961 0.00000 11.61893 -0.117967 0.000000 0.006414 ----------------------------------------------------------------------------------- total drift: -0.124530 0.000000 0.047228 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0221919068 eV energy without entropy= -680.0221919068 energy(sigma->0) = -680.02219191 d Force = 0.1834480E-02[ 0.155E-02, 0.212E-02] d Energy = 0.2086999E-02-0.253E-03 d Force = 0.2038706E+02[ 0.204E+02, 0.204E+02] d Ewald = 0.2038706E+02-0.206E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1639654E-03 (-0.1662319E+00) number of electron 559.9999930 magnetization augmentation part 34.9313323 magnetization free energy = -0.670412245217E+03 energy without entropy= -0.670412245217E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3998269E-02 (-0.4576282E-02) number of electron 559.9999930 magnetization augmentation part 34.9307435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9338 0.9338 free energy = -0.670416243486E+03 energy without entropy= -0.670416243486E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2156725E-03 (-0.1140368E-03) number of electron 559.9999930 magnetization augmentation part 34.9308973 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4426 1.0118 1.8733 free energy = -0.670416027813E+03 energy without entropy= -0.670416027813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 79( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3635963E-04 (-0.8977845E-04) number of electron 559.9999930 magnetization augmentation part 34.9308973 magnetization free energy = -0.670415991454E+03 energy without entropy= -0.670415991454E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1222 2 -40.0169 3 -39.6490 4 -39.6490 5 -39.9081 6 -40.5839 7 -40.5568 8 -40.5568 9 -44.2479 10 -44.2479 11 -42.2804 12 -42.2804 13 -42.3168 14 -42.4707 15 -42.2627 16 -42.2627 17 -99.0812 18 -99.0812 19 -98.8450 20 -98.8450 21 -97.0610 22 -97.0610 23 -97.0880 24 -97.0880 25 -98.3396 26 -98.2118 27 -98.1860 28 -98.1860 29 -98.1301 30 -97.4927 31 -98.1673 32 -98.1673 33 -78.3539 34 -78.3539 35 -78.5408 36 -78.5408 37 -78.5562 38 -78.5562 39 -78.6854 40 -78.6854 41 -78.4693 42 -78.4693 43 -78.5229 44 -78.5229 45 -78.9512 46 -78.9512 47 -78.3651 48 -78.3651 49 -79.3213 50 -80.2305 51 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0.178E+03 -.111E-11 -.118E-12 -.597E-11 -.708E+02 0.000E+00 -.178E+03 0.117E+00 -.180E-11 0.229E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93997 8.02780 1.66338 0.001168 0.000000 0.006315 4.53526 8.02780 4.10567 -0.003380 0.000000 0.015848 5.67809 13.07949 4.41889 -0.010814 -0.016226 0.027116 5.67809 2.97611 4.41889 -0.010814 0.016226 0.027116 0.13947 0.00000 4.28133 0.000557 0.000000 -0.019444 3.57220 0.00000 1.45705 -0.009947 0.000000 -0.009537 2.87632 5.04101 2.17582 0.011547 -0.025745 -0.002390 2.87632 11.01459 2.17582 0.011547 0.025745 -0.002390 8.97126 12.18896 3.32080 -0.044929 0.106313 0.094079 8.97126 3.86664 3.32080 -0.044929 -0.106313 0.094079 1.28505 12.12230 8.02393 0.049643 -0.006861 -0.017920 1.28505 3.93330 8.02393 0.049643 0.006861 -0.017920 8.37147 0.00000 8.29254 0.034574 0.000000 -0.013004 3.47362 8.02780 8.01419 0.000673 0.000000 -0.001570 6.04486 11.91765 8.22270 0.006654 -0.008498 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4.62025 -0.042810 0.000000 0.022405 2.58802 0.00000 11.62544 -0.254681 0.000000 -0.055631 ----------------------------------------------------------------------------------- total drift: -0.165160 0.000000 0.048265 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0235336636 eV energy without entropy= -680.0235336636 energy(sigma->0) = -680.02353366 d Force = 0.9354408E-03[-0.123E-02, 0.310E-02] d Energy = 0.1341757E-02-0.406E-03 d Force = 0.4079011E+02[ 0.408E+02, 0.408E+02] d Ewald = 0.4079013E+02-0.156E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4808323E-02 (-0.1524471E+00) number of electron 559.9999929 magnetization augmentation part 34.9336958 magnetization free energy = -0.670420836137E+03 energy without entropy= -0.670420836137E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3872146E-02 (-0.4430618E-02) number of electron 559.9999929 magnetization augmentation part 34.9330126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8803 0.8803 free energy = -0.670424708283E+03 energy without entropy= -0.670424708283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1632401E-03 (-0.1056102E-03) number of electron 559.9999929 magnetization augmentation part 34.9328921 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3211 1.0925 1.5497 free energy = -0.670424545043E+03 energy without entropy= -0.670424545043E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 80( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1589224E-04 (-0.7642138E-04) number of electron 559.9999929 magnetization augmentation part 34.9328921 magnetization free energy = -0.670424529151E+03 energy without entropy= -0.670424529151E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1277 2 -40.0177 3 -39.6494 4 -39.6494 5 -39.9113 6 -40.5828 7 -40.5586 8 -40.5586 9 -44.2543 10 -44.2543 11 -42.2835 12 -42.2835 13 -42.3195 14 -42.4669 15 -42.2650 16 -42.2650 17 -99.0810 18 -99.0810 19 -98.8439 20 -98.8439 21 -97.0592 22 -97.0592 23 -97.0919 24 -97.0919 25 -98.3409 26 -98.2142 27 -98.1841 28 -98.1841 29 -98.1251 30 -97.4900 31 -98.1722 32 -98.1722 33 -78.3504 34 -78.3504 35 -78.5450 36 -78.5450 37 -78.5502 38 -78.5502 39 -78.6877 40 -78.6877 41 -78.4587 42 -78.4587 43 -78.5229 44 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----------------------------------------------------------------------------------------------- 0.709E+02 0.625E-10 0.177E+03 -.711E-13 0.290E-12 0.810E-11 -.711E+02 0.000E+00 -.177E+03 0.941E-01 0.649E-11 -.468E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93805 8.02780 1.65968 0.005758 0.000000 0.008553 4.53417 8.02780 4.10599 -0.001998 0.000000 0.017197 5.67836 13.08048 4.41954 -0.010597 -0.016849 0.027806 5.67836 2.97512 4.41954 -0.010597 0.016849 0.027806 0.13991 0.00000 4.28094 -0.000898 0.000000 -0.019468 3.56945 0.00000 1.45156 -0.019693 0.000000 -0.006972 2.87592 5.03985 2.17590 0.015273 -0.025635 -0.002677 2.87592 11.01575 2.17590 0.015273 0.025635 -0.002677 8.97073 12.18917 3.32031 -0.045277 0.103286 0.089451 8.97073 3.86643 3.32031 -0.045277 -0.103286 0.089451 1.28590 12.12264 8.02309 0.051717 -0.009654 -0.016039 1.28590 3.93296 8.02309 0.051717 0.009654 -0.016039 8.37241 0.00000 8.29361 0.029993 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0.00000 9.75226 -0.060969 0.000000 -0.080437 5.71052 0.00000 7.83365 0.018464 0.000000 0.011382 1.55242 0.00000 8.26441 -0.048383 0.000000 0.017685 1.50343 2.61820 2.68652 -0.000834 -0.009824 0.007487 1.50343 13.43740 2.68652 -0.000834 0.009824 0.007487 0.49249 2.17869 1.57863 -0.004457 -0.023697 -0.005842 0.49249 13.87691 1.57863 -0.004457 0.023697 -0.005842 4.46720 13.54763 9.37872 -0.034815 -0.016827 0.045083 4.46720 2.50797 9.37872 -0.034815 0.016827 0.045083 5.99243 14.14131 9.27786 -0.012011 0.020044 0.023907 5.99243 1.91429 9.27786 -0.012011 -0.020044 0.023907 9.27011 10.55259 9.20994 0.004856 0.004845 -0.002005 9.27011 5.50301 9.20994 0.004856 -0.004845 -0.002005 1.13860 9.87566 9.02284 -0.001886 -0.002998 0.003062 1.13860 6.17994 9.02284 -0.001886 0.002998 0.003062 7.36513 2.10951 1.78533 -0.021614 0.022806 -0.002559 7.36513 13.94609 1.78533 -0.021614 -0.022806 -0.002559 6.96207 3.61921 1.38670 0.011686 0.002726 0.062789 6.96207 12.43639 1.38670 0.011686 -0.002726 0.062789 5.90235 0.00000 3.80362 0.037604 0.000000 -0.083500 1.05759 0.00000 11.99551 0.015681 0.000000 -0.027214 4.55705 0.00000 4.62137 -0.038862 0.000000 0.021800 2.58436 0.00000 11.63115 -0.213815 0.000000 -0.039715 ----------------------------------------------------------------------------------- total drift: -0.087113 0.000000 -0.019946 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0297754599 eV energy without entropy= -680.0297754599 energy(sigma->0) = -680.02977546 d Force = 0.5620852E-02[ 0.458E-02, 0.667E-02] d Energy = 0.6241796E-02-0.621E-03 d Force = 0.3999660E+02[ 0.400E+02, 0.400E+02] d Ewald = 0.3999660E+02-0.479E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006242 1 .order -0.005621 -0.006666 -0.004575 (g-gl).g = 0.456E-01 g.g = 0.446E-01 gl.gl = 0.358E-01 g(Force) = 0.446E-01 g(Stress)= 0.000E+00 ortho =-0.523E-02 gamma = 1.27373 trial = 0.17553 opt step = 0.55964 (harmonic = 0.55964) maximal distance =0.02214655 next E = -680.034161 (d E = -0.01063) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6520985E-02 (-0.7280296E+00) number of electron 559.9999929 magnetization augmentation part 34.9390000 magnetization free energy = -0.670418024058E+03 energy without entropy= -0.670418024058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1838335E-01 (-0.2078348E-01) number of electron 559.9999929 magnetization augmentation part 34.9376955 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8815 0.8815 free energy = -0.670436407407E+03 energy without entropy= -0.670436407407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8375582E-03 (-0.4802744E-03) number of electron 559.9999929 magnetization augmentation part 34.9370213 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 1.0832 1.5935 free energy = -0.670435569848E+03 energy without entropy= -0.670435569848E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1811733E-03 (-0.3535239E-03) number of electron 559.9999929 magnetization augmentation part 34.9377220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2839 1.8897 1.0611 0.9009 free energy = -0.670435388675E+03 energy without entropy= -0.670435388675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 81( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.5145914E-05 (-0.6495296E-04) number of electron 559.9999929 magnetization augmentation part 34.9377220 magnetization free energy = -0.670435393821E+03 energy without entropy= -0.670435393821E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1422 2 -40.0241 3 -39.6513 4 -39.6513 5 -39.9212 6 -40.5827 7 -40.5670 8 -40.5670 9 -44.2697 10 -44.2697 11 -42.2915 12 -42.2915 13 -42.3282 14 -42.4569 15 -42.2698 16 -42.2698 17 -99.0821 18 -99.0821 19 -98.8423 20 -98.8423 21 -97.0549 22 -97.0549 23 -97.0978 24 -97.0978 25 -98.3471 26 -98.2217 27 -98.1825 28 -98.1825 29 -98.1152 30 -97.4857 31 -98.1854 32 -98.1854 33 -78.3468 34 -78.3468 35 -78.5551 36 -78.5551 37 -78.5328 38 -78.5328 39 -78.6939 40 -78.6939 41 -78.4387 42 -78.4387 43 -78.5220 44 -78.5220 45 -78.9672 46 -78.9672 47 -78.3919 48 -78.3919 49 -79.3111 50 -80.2425 51 -80.2425 52 -78.8435 53 -78.8435 54 -79.2124 55 -79.2124 56 -80.0157 57 -80.0157 58 -76.8669 59 -76.8669 60 -76.8330 61 -76.8330 62 -76.7909 63 -76.7909 64 -76.9778 65 -76.9778 66 -77.0647 67 -77.0647 68 -76.8499 69 -76.8499 70 -76.1503 71 -76.1503 72 -76.1604 73 -76.1604 74 -78.6805 75 -78.5299 76 -77.9972 77 -80.2558 78 -80.2558 79 -78.2279 80 -78.2279 81 -78.3048 82 -78.3048 83 -80.4694 84 -80.4694 85 -79.4810 86 -78.1680 87 -43.4441 88 -43.0302 89 -43.3167 90 -43.3167 91 -43.4408 92 -43.4408 93 -42.7026 94 -42.7026 95 -42.3700 96 -42.3700 97 -43.0234 98 -43.0234 99 -42.9221 100 -42.9221 101 -43.7058 102 -43.7058 103 -42.6201 104 -42.6201 105 -42.4470 106 -42.6904 107 -42.2120 108 -40.9723 109 -42.4696 110 -42.2576 111 -43.2240 112 -43.2240 113 -43.4996 114 -43.4996 115 -41.9150 116 -41.9150 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0.997E+02 0.117E-13 0.185E+03 -.783E+01 0.000E+00 -.311E+01 0.182E-02 0.719E-13 -.511E-03 ----------------------------------------------------------------------------------------------- 0.719E+02 0.852E-10 0.175E+03 -.611E-12 0.620E-12 -.938E-12 -.719E+02 0.000E+00 -.175E+03 -.283E-01 -.380E-12 -.205E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93387 8.02780 1.65160 0.012358 0.000000 0.010995 4.53177 8.02780 4.10668 -0.000038 0.000000 0.023124 5.67894 13.08266 4.42095 -0.011604 -0.011573 0.030322 5.67894 2.97294 4.42095 -0.011604 0.011573 0.030322 0.14085 0.00000 4.28009 -0.002755 0.000000 -0.020798 3.56344 0.00000 1.43953 -0.018480 0.000000 -0.003461 2.87503 5.03731 2.17607 0.022131 -0.023380 -0.000877 2.87503 11.01829 2.17607 0.022131 0.023380 -0.000877 8.96955 12.18964 3.31923 -0.043164 0.094670 0.082311 8.96955 3.86596 3.31923 -0.043164 -0.094670 0.082311 1.28777 12.12340 8.02124 0.057564 -0.014257 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6.94468 3.62719 1.40190 0.042046 -0.023775 0.070081 6.94468 12.42841 1.40190 0.042046 0.023775 0.070081 5.90397 0.00000 3.80538 0.044552 0.000000 -0.114789 1.04914 0.00000 12.00037 0.017263 0.000000 -0.029846 4.55998 0.00000 4.62383 -0.028567 0.000000 0.019901 2.57633 0.00000 11.64366 -0.123943 0.000000 -0.003794 ----------------------------------------------------------------------------------- total drift: -0.012158 0.000000 -0.039979 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0356653731 eV energy without entropy= -680.0356653731 energy(sigma->0) = -680.03566537 d Force = 0.5436185E-02[ 0.860E-03, 0.100E-01] d Energy = 0.5889913E-02-0.454E-03 d Force = 0.8761540E+02[ 0.877E+02, 0.876E+02] d Ewald = 0.8761548E+02-0.736E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5436044E-02 (-0.3497802E+00) number of electron 559.9999929 magnetization augmentation part 34.9365315 magnetization free energy = -0.670440824719E+03 energy without entropy= -0.670440824719E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8451885E-02 (-0.9502226E-02) number of electron 559.9999929 magnetization augmentation part 34.9360330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8771 0.8771 free energy = -0.670449276604E+03 energy without entropy= -0.670449276604E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3857315E-03 (-0.2039291E-03) number of electron 559.9999929 magnetization augmentation part 34.9354061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4023 1.0352 1.7695 free energy = -0.670448890872E+03 energy without entropy= -0.670448890872E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9425051E-04 (-0.1753824E-03) number of electron 559.9999929 magnetization augmentation part 34.9354011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 2.0270 1.0041 0.7726 free energy = -0.670448796622E+03 energy without entropy= -0.670448796622E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 82( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1588331E-04 (-0.3120721E-04) number of electron 559.9999929 magnetization augmentation part 34.9354011 magnetization free energy = -0.670448812505E+03 energy without entropy= -0.670448812505E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1488 2 -40.0325 3 -39.6499 4 -39.6499 5 -39.9272 6 -40.5803 7 -40.5672 8 -40.5672 9 -44.2624 10 -44.2624 11 -42.3002 12 -42.3002 13 -42.3434 14 -42.4611 15 -42.2732 16 -42.2732 17 -99.0892 18 -99.0892 19 -98.8496 20 -98.8496 21 -97.0611 22 -97.0611 23 -97.1004 24 -97.1004 25 -98.3450 26 -98.2292 27 -98.1838 28 -98.1838 29 -98.1093 30 -97.4830 31 -98.1914 32 -98.1914 33 -78.3365 34 -78.3365 35 -78.5604 36 -78.5604 37 -78.5429 38 -78.5429 39 -78.7016 40 -78.7016 41 -78.4640 42 -78.4640 43 -78.5327 44 -78.5327 45 -78.9689 46 -78.9689 47 -78.3919 48 -78.3919 49 -79.3149 50 -80.2354 51 -80.2354 52 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0.174E+03 0.180E-11 0.130E-12 -.321E-11 -.723E+02 0.000E+00 -.174E+03 0.527E-01 0.959E-11 0.239E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93143 8.02780 1.64672 0.017373 0.000000 0.007951 4.53028 8.02780 4.10739 0.000718 0.000000 0.018845 5.67915 13.08387 4.42220 -0.013823 -0.011351 0.028886 5.67915 2.97173 4.42220 -0.013823 0.011351 0.028886 0.14141 0.00000 4.27931 -0.002266 0.000000 -0.021389 3.55948 0.00000 1.43204 -0.013322 0.000000 0.002657 2.87475 5.03544 2.17616 0.023292 -0.021728 0.000468 2.87475 11.02016 2.17616 0.023292 0.021728 0.000468 8.96830 12.19108 3.31956 -0.034422 0.065625 0.046925 8.96830 3.86452 3.31956 -0.034422 -0.065625 0.046925 1.28963 12.12369 8.02004 0.058609 -0.017201 -0.001558 1.28963 3.93191 8.02004 0.058609 0.017201 -0.001558 8.37596 0.00000 8.29733 0.016935 0.000000 -0.000851 3.47694 8.02780 8.00926 -0.026847 0.000000 0.006844 6.04880 11.91349 8.22618 0.064131 0.001941 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1.55647 0.00000 8.27443 -0.005718 0.000000 -0.013958 1.50146 2.61442 2.68311 0.035631 -0.031886 0.032084 1.50146 13.44118 2.68311 0.035631 0.031886 0.032084 0.48816 2.18261 1.57361 -0.003783 -0.055759 -0.017124 0.48816 13.87299 1.57361 -0.003783 0.055759 -0.017124 4.46340 13.53532 9.37584 0.010381 -0.001209 -0.002142 4.46340 2.52028 9.37584 0.010381 0.001209 -0.002142 5.98758 14.13370 9.28697 -0.007440 0.026535 0.016069 5.98758 1.92190 9.28697 -0.007440 -0.026535 0.016069 9.26670 10.55686 9.20729 -0.053349 0.037085 0.047863 9.26670 5.49874 9.20729 -0.053349 -0.037085 0.047863 1.13586 9.88223 9.02838 -0.019251 -0.005419 -0.021128 1.13586 6.17337 9.02838 -0.019251 0.005419 -0.021128 7.35482 2.11473 1.77773 -0.034218 0.033347 -0.008139 7.35482 13.94087 1.77773 -0.034218 -0.033347 -0.008139 6.93442 3.63184 1.41217 0.013313 0.000041 0.024870 6.93442 12.42376 1.41217 0.013313 -0.000041 0.024870 5.90551 0.00000 3.80507 0.011793 0.000000 -0.032068 1.04411 0.00000 12.00301 -0.025295 0.000000 0.025362 4.56145 0.00000 4.62560 -0.009039 0.000000 0.022925 2.56985 0.00000 11.65136 0.011067 0.000000 0.057257 ----------------------------------------------------------------------------------- total drift: -0.098027 0.000000 -0.069175 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0461083154 eV energy without entropy= -680.0461083154 energy(sigma->0) = -680.04610832 d Force = 0.1044326E-01[ 0.741E-02, 0.135E-01] d Energy = 0.1044294E-01 0.319E-06 d Force = 0.6000091E+02[ 0.600E+02, 0.600E+02] d Ewald = 0.6000087E+02 0.358E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.010443 1 .order -0.010443 -0.013475 -0.007411 (g-gl).g = 0.421E-01 g.g = 0.513E-01 gl.gl = 0.446E-01 g(Force) = 0.513E-01 g(Stress)= 0.000E+00 ortho = 0.224E-02 gamma = 0.94320 trial = 0.25235 opt step = 0.56074 (harmonic = 0.56074) maximal distance =0.02282533 next E = -680.050637 (d E = -0.01497) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3810929E-02 (-0.5228665E+00) number of electron 559.9999931 magnetization augmentation part 34.9343511 magnetization free energy = -0.670444985693E+03 energy without entropy= -0.670444985693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1263538E-01 (-0.1423540E-01) number of electron 559.9999931 magnetization augmentation part 34.9339009 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8726 0.8726 free energy = -0.670457621074E+03 energy without entropy= -0.670457621074E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6143757E-03 (-0.3069821E-03) number of electron 559.9999931 magnetization augmentation part 34.9330270 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4066 1.0333 1.7798 free energy = -0.670457006698E+03 energy without entropy= -0.670457006698E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1881877E-03 (-0.2740562E-03) number of electron 559.9999931 magnetization augmentation part 34.9329444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 2.0348 1.0014 0.7618 free energy = -0.670456818511E+03 energy without entropy= -0.670456818511E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 83( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1028080E-04 (-0.5000905E-04) number of electron 559.9999931 magnetization augmentation part 34.9329444 magnetization free energy = -0.670456828791E+03 energy without entropy= -0.670456828791E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1528 2 -40.0420 3 -39.6471 4 -39.6471 5 -39.9329 6 -40.5774 7 -40.5640 8 -40.5640 9 -44.2492 10 -44.2492 11 -42.3125 12 -42.3125 13 -42.3632 14 -42.4697 15 -42.2782 16 -42.2782 17 -99.0969 18 -99.0969 19 -98.8584 20 -98.8584 21 -97.0688 22 -97.0688 23 -97.1075 24 -97.1075 25 -98.3396 26 -98.2366 27 -98.1841 28 -98.1841 29 -98.1014 30 -97.4779 31 -98.1955 32 -98.1955 33 -78.3252 34 -78.3252 35 -78.5667 36 -78.5667 37 -78.5540 38 -78.5540 39 -78.7107 40 -78.7107 41 -78.4943 42 -78.4943 43 -78.5458 44 -78.5458 45 -78.9719 46 -78.9719 47 -78.3919 48 -78.3919 49 -79.3214 50 -80.2243 51 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0.172E+03 0.171E-12 -.389E-12 0.207E-11 -.728E+02 0.000E+00 -.173E+03 0.698E-01 -.263E-11 0.429E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92844 8.02780 1.64077 0.026666 0.000000 0.012967 4.52847 8.02780 4.10825 0.001249 0.000000 0.009643 5.67942 13.08535 4.42372 -0.017394 -0.009345 0.026750 5.67942 2.97025 4.42372 -0.017394 0.009345 0.026750 0.14208 0.00000 4.27835 -0.002373 0.000000 -0.019745 3.55465 0.00000 1.42288 -0.010359 0.000000 0.004188 2.87441 5.03317 2.17627 0.023790 -0.022078 -0.001167 2.87441 11.02243 2.17627 0.023790 0.022078 -0.001167 8.96677 12.19284 3.31996 -0.026011 0.027321 0.003209 8.96677 3.86276 3.31996 -0.026011 -0.027321 0.003209 1.29190 12.12405 8.01857 0.059796 -0.017291 -0.001583 1.29190 3.93155 8.01857 0.059796 0.017291 -0.001583 8.37779 0.00000 8.29904 0.011570 0.000000 -0.003114 3.47795 8.02780 8.00735 -0.035829 0.000000 0.030172 6.05089 11.91207 8.22708 0.059611 -0.003998 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0.090188 4.56324 0.00000 4.62776 0.014219 0.000000 0.026374 2.56192 0.00000 11.66078 0.181487 0.000000 0.133756 ----------------------------------------------------------------------------------- total drift: -0.152005 0.000000 -0.037433 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0505370459 eV energy without entropy= -680.0505370459 energy(sigma->0) = -680.05053705 d Force = 0.4447267E-02[-0.162E-03, 0.906E-02] d Energy = 0.4428730E-02 0.185E-04 d Force = 0.7338353E+02[ 0.734E+02, 0.734E+02] d Ewald = 0.7338348E+02 0.504E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2061885E-02 (-0.3906523E+00) number of electron 559.9999942 magnetization augmentation part 34.9288955 magnetization free energy = -0.670458880395E+03 energy without entropy= -0.670458880395E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9306154E-02 (-0.1061230E-01) number of electron 559.9999942 magnetization augmentation part 34.9283184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8570 0.8570 free energy = -0.670468186550E+03 energy without entropy= -0.670468186550E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4712494E-03 (-0.2349520E-03) number of electron 559.9999942 magnetization augmentation part 34.9282461 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3489 1.0755 1.6223 free energy = -0.670467715300E+03 energy without entropy= -0.670467715300E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1723114E-03 (-0.2040692E-03) number of electron 559.9999942 magnetization augmentation part 34.9281776 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2694 1.9383 1.0496 0.8202 free energy = -0.670467542989E+03 energy without entropy= -0.670467542989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 84( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7197181E-05 (-0.4098501E-04) number of electron 559.9999942 magnetization augmentation part 34.9281776 magnetization free energy = -0.670467550186E+03 energy without entropy= -0.670467550186E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test 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0.00000 0.00000 vdW -9.55323 -11.72354 -8.65668 -0.00000 0.00000 0.51540 ------------------------------------------------------------------------------------- Total -5.02799 -8.79562 -3.33272 0.00000 0.00000 1.18506 in kB -2.09018 -3.65642 -1.38544 0.00000 0.00000 0.49264 external pressure = -2.38 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.022479 -0.033099 0.48431 2.18422 1.56875 0.005754 -0.013932 0.009879 0.48431 13.87138 1.56875 0.005754 0.013932 0.009879 4.46052 13.52470 9.37323 0.029098 0.003126 -0.029063 4.46052 2.53090 9.37323 0.029098 -0.003126 -0.029063 5.98313 14.12798 9.29529 -0.031996 0.010491 -0.020079 5.98313 1.92762 9.29529 -0.031996 -0.010491 -0.020079 9.26209 10.56172 9.20650 0.027925 0.018689 -0.033470 9.26209 5.49388 9.20650 0.027925 -0.018689 -0.033470 1.13289 9.88770 9.03247 -0.004764 -0.024838 -0.022605 1.13289 6.16790 9.03247 -0.004764 0.024838 -0.022605 7.34482 2.12031 1.77090 -0.047809 0.027273 -0.016142 7.34482 13.93529 1.77090 -0.047809 -0.027273 -0.016142 6.91107 3.64269 1.43495 -0.006359 0.018688 -0.030852 6.91107 12.41291 1.43495 -0.006359 -0.018688 -0.030852 5.90858 0.00000 3.80538 -0.030891 0.000000 0.063230 1.03160 0.00000 12.01035 -0.090518 0.000000 0.085843 4.56497 0.00000 4.62998 0.026666 0.000000 0.023137 2.55799 0.00000 11.67074 -0.011613 0.000000 0.038622 ----------------------------------------------------------------------------------- total drift: -0.185355 0.000000 -0.118677 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0582201134 eV energy without entropy= -680.0582201134 energy(sigma->0) = -680.05822011 d Force = 0.7755408E-02[ 0.369E-02, 0.118E-01] d Energy = 0.7683068E-02 0.723E-04 d Force = 0.6145386E+02[ 0.615E+02, 0.614E+02] d Ewald = 0.6145387E+02-0.812E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.007683 1 .order -0.007755 -0.011824 -0.003686 (g-gl).g = 0.425E-01 g.g = 0.381E-01 gl.gl = 0.513E-01 g(Force) = 0.381E-01 g(Stress)= 0.000E+00 ortho =-0.525E-03 gamma = 0.82819 trial = 0.31403 opt step = 0.45628 (harmonic = 0.45628) maximal distance =0.01485612 next E = -680.059127 (d E = -0.00859) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2854144E-03 (-0.7994181E-01) number of electron 559.9999946 magnetization augmentation part 34.9262573 magnetization free energy = -0.670467828403E+03 energy without entropy= -0.670467828403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1919390E-02 (-0.2189611E-02) number of electron 559.9999946 magnetization augmentation part 34.9260527 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8658 0.8658 free energy = -0.670469747793E+03 energy without entropy= -0.670469747793E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 85( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9821138E-04 (-0.4648214E-04) number of electron 559.9999946 magnetization augmentation part 34.9260527 magnetization free energy = -0.670469649582E+03 energy without entropy= -0.670469649582E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130555 Edisp (eV): -9.58931 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 128376.25707127180.84619************ -0.00000 -0.00000 557.90941 Hartree137255.42533136899.86710************ -0.00000 -0.00000 351.50575 E(xc) -2504.61334 -2509.21081 -2506.49873 -0.00000 -0.00000 1.93221 Local ************************256286.39401 0.00000 -0.00000 -877.32448 n-local -681.06870 -690.52942 -680.82749 -0.00000 -0.00000 -3.43425 augment 152.58425 169.49976 157.43902 0.00000 -0.00000 -1.44602 Kinetic 10128.24285 10370.44382 10204.24170 0.00000 0.00000 -28.50717 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.55666 -11.72280 -8.65323 -0.00000 0.00000 0.51558 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0589565803 eV energy without entropy= -680.0589565803 energy(sigma->0) = -680.05895658 d Force = 0.7267931E-03[-0.216E-03, 0.167E-02] d Energy = 0.7364668E-03-0.967E-05 d Force = 0.2785344E+02[ 0.279E+02, 0.278E+02] d Ewald = 0.2785345E+02-0.175E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3292232E-02 (-0.1457818E+00) number of electron 559.9999952 magnetization augmentation part 34.9269813 magnetization free energy = -0.670473040025E+03 energy without entropy= -0.670473040025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3452347E-02 (-0.4013362E-02) number of electron 559.9999952 magnetization augmentation part 34.9274870 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9691 0.9691 free energy = -0.670476492372E+03 energy without entropy= -0.670476492372E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1637756E-03 (-0.1070287E-03) number of electron 559.9999952 magnetization augmentation part 34.9274236 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3307 1.0793 1.5821 free energy = -0.670476328596E+03 energy without entropy= -0.670476328596E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 86( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.3404801E-04 (-0.5336330E-04) number of electron 559.9999952 magnetization augmentation part 34.9274236 magnetization free energy = -0.670476294548E+03 energy without entropy= -0.670476294548E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1515 2 -40.0370 3 -39.6525 4 -39.6525 5 -39.9472 6 -40.5683 7 -40.5503 8 -40.5503 9 -44.2273 10 -44.2273 11 -42.3306 12 -42.3306 13 -42.3700 14 -42.4849 15 -42.3028 16 -42.3028 17 -99.1198 18 -99.1198 19 -98.8690 20 -98.8690 21 -97.0786 22 -97.0786 23 -97.1149 24 -97.1149 25 -98.3203 26 -98.2377 27 -98.1862 28 -98.1862 29 -98.0721 30 -97.4684 31 -98.1890 32 -98.1890 33 -78.3784 34 -78.3784 35 -78.5685 36 -78.5685 37 -78.5695 38 -78.5695 39 -78.7398 40 -78.7398 41 -78.4889 42 -78.4889 43 -78.5487 44 -78.5487 45 -79.0053 46 -79.0053 47 -78.3828 48 -78.3828 49 -79.3325 50 -80.2146 51 -80.2146 52 -78.8591 53 -78.8591 54 -79.2496 55 -79.2496 56 -79.9852 57 -79.9852 58 -76.9142 59 -76.9142 60 -76.8776 61 -76.8776 62 -76.8054 63 -76.8054 64 -76.9842 65 -76.9842 66 -77.0859 67 -77.0859 68 -76.8505 69 -76.8505 70 -76.1664 71 -76.1664 72 -76.1844 73 -76.1844 74 -78.6855 75 -78.5566 76 -78.0282 77 -80.2116 78 -80.2116 79 -78.2585 80 -78.2585 81 -78.3351 82 -78.3351 83 -80.4034 84 -80.4034 85 -79.4760 86 -78.1625 87 -43.4581 88 -43.0584 89 -43.2985 90 -43.2985 91 -43.3955 92 -43.3955 93 -42.7230 94 -42.7230 95 -42.3890 96 -42.3890 97 -43.0405 98 -43.0405 99 -42.9546 100 -42.9546 101 -43.6785 102 -43.6785 103 -42.5682 104 -42.5682 105 -42.4538 106 -42.6884 107 -42.2378 108 -41.0178 109 -42.4992 110 -42.2878 111 -43.1312 112 -43.1312 113 -43.4503 114 -43.4503 115 -41.9121 116 -41.9121 117 -41.4177 118 -41.4177 119 -41.9199 120 -41.9199 121 -41.4041 122 -41.4041 123 -43.6555 124 -43.6555 125 -43.9459 126 -43.9459 127 -42.8557 128 -41.9892 129 -43.3527 130 -42.2159 E-fermi : -2.5855 XC(G=0): -3.9111 alpha+bet : -3.0568 Fermi energy: -2.5855479883 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.6413 2.00000 102 -12.5099 2.00000 103 -12.3980 2.00000 104 -12.3597 2.00000 105 -12.2314 2.00000 106 -12.2297 2.00000 107 -12.1037 2.00000 108 -11.9724 2.00000 109 -11.9625 2.00000 110 -11.9255 2.00000 111 -11.7489 2.00000 112 -11.6214 2.00000 113 -11.6197 2.00000 114 -11.5970 2.00000 115 -11.5329 2.00000 116 -11.4420 2.00000 117 -11.3136 2.00000 118 -11.2732 2.00000 119 -11.1008 2.00000 120 -11.0509 2.00000 121 -10.9878 2.00000 122 -10.9855 2.00000 123 -10.9226 2.00000 124 -10.8342 2.00000 125 -10.7558 2.00000 126 -10.7407 2.00000 127 -10.7337 2.00000 128 -10.6492 2.00000 129 -10.6183 2.00000 130 -10.6096 2.00000 131 -10.5416 2.00000 132 -10.4694 2.00000 133 -10.4552 2.00000 134 -10.3124 2.00000 135 -10.2860 2.00000 136 -10.1650 2.00000 137 -10.1341 2.00000 138 -10.1126 2.00000 139 -10.0557 2.00000 140 -9.9784 2.00000 141 -9.7150 2.00000 142 -9.6675 2.00000 143 -9.4828 2.00000 144 -9.4312 2.00000 145 -9.3907 2.00000 146 -9.3731 2.00000 147 -9.3489 2.00000 148 -9.2329 2.00000 149 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300 2.1930 0.00000 301 2.2680 0.00000 302 2.3373 0.00000 303 2.3742 0.00000 304 2.3989 0.00000 305 2.5268 0.00000 306 2.6195 0.00000 307 2.6383 0.00000 308 2.7286 0.00000 309 2.7758 0.00000 310 2.7970 0.00000 311 2.8090 0.00000 312 2.8206 0.00000 313 2.8712 0.00000 314 2.9380 0.00000 315 2.9617 0.00000 316 3.0220 0.00000 317 3.0677 0.00000 318 3.1103 0.00000 319 3.1311 0.00000 320 3.1629 0.00000 321 3.2133 0.00000 322 3.2248 0.00000 323 3.2742 0.00000 324 3.3243 0.00000 325 3.3546 0.00000 326 3.3885 0.00000 327 3.4503 0.00000 328 3.4796 0.00000 329 3.5277 0.00000 330 3.5498 0.00000 331 3.5923 0.00000 332 3.6036 0.00000 333 3.6277 0.00000 334 3.6453 0.00000 335 3.6896 0.00000 336 3.6964 0.00000 337 3.7084 0.00000 338 3.7326 0.00000 339 3.7647 0.00000 340 3.7930 0.00000 341 3.8215 0.00000 342 3.8721 0.00000 343 3.9248 0.00000 344 3.9520 0.00000 345 3.9990 0.00000 346 3.9994 0.00000 347 4.0332 0.00000 348 4.0502 0.00000 349 4.0615 0.00000 350 4.0988 0.00000 351 4.1200 0.00000 352 4.1330 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8516 2.00000 2 -33.2844 2.00000 3 -33.2726 2.00000 4 -33.2725 2.00000 5 -32.7607 2.00000 6 -32.6628 2.00000 7 -32.3937 2.00000 8 -32.3934 2.00000 9 -27.5292 2.00000 10 -27.5226 2.00000 11 -27.2150 2.00000 12 -27.2091 2.00000 13 -25.4947 2.00000 14 -25.4879 2.00000 15 -25.4232 2.00000 16 -25.4182 2.00000 17 -25.0057 2.00000 18 -25.0040 2.00000 19 -24.7517 2.00000 20 -24.7500 2.00000 21 -24.7300 2.00000 22 -24.7258 2.00000 23 -24.5021 2.00000 24 -24.4998 2.00000 25 -24.1431 2.00000 26 -24.0424 2.00000 27 -23.9442 2.00000 28 -23.9249 2.00000 29 -23.6952 2.00000 30 -23.6636 2.00000 31 -23.4032 2.00000 32 -23.3884 2.00000 33 -23.3621 2.00000 34 -23.3516 2.00000 35 -23.3317 2.00000 36 -23.2553 2.00000 37 -23.2106 2.00000 38 -23.2083 2.00000 39 -23.1078 2.00000 40 -23.0670 2.00000 41 -23.0486 2.00000 42 -23.0411 2.00000 43 -22.9680 2.00000 44 -22.9210 2.00000 45 -22.9190 2.00000 46 -22.8853 2.00000 47 -22.8706 2.00000 48 -22.8593 2.00000 49 -22.8466 2.00000 50 -22.5533 2.00000 51 -21.4071 2.00000 52 -21.3936 2.00000 53 -21.3437 2.00000 54 -21.3388 2.00000 55 -21.3049 2.00000 56 -21.3007 2.00000 57 -21.2712 2.00000 58 -21.2514 2.00000 59 -21.2397 2.00000 60 -21.2308 2.00000 61 -21.2218 2.00000 62 -21.1921 2.00000 63 -17.9359 2.00000 64 -17.8952 2.00000 65 -17.8326 2.00000 66 -17.8258 2.00000 67 -17.8212 2.00000 68 -17.7973 2.00000 69 -17.6621 2.00000 70 -17.3200 2.00000 71 -17.2902 2.00000 72 -17.2008 2.00000 73 -17.1118 2.00000 74 -16.8304 2.00000 75 -16.8086 2.00000 76 -16.7950 2.00000 77 -16.7837 2.00000 78 -16.7782 2.00000 79 -16.7485 2.00000 80 -16.7046 2.00000 81 -16.7028 2.00000 82 -16.5239 2.00000 83 -16.2915 2.00000 84 -16.2609 2.00000 85 -16.2303 2.00000 86 -16.1855 2.00000 87 -16.1826 2.00000 88 -16.0895 2.00000 89 -15.9441 2.00000 90 -15.9356 2.00000 91 -15.9229 2.00000 92 -15.9145 2.00000 93 -15.8894 2.00000 94 -15.8864 2.00000 95 -13.4345 2.00000 96 -13.2914 2.00000 97 -13.1905 2.00000 98 -13.1714 2.00000 99 -13.0653 2.00000 100 -13.0267 2.00000 101 -12.6420 2.00000 102 -12.5137 2.00000 103 -12.3960 2.00000 104 -12.3591 2.00000 105 -12.2253 2.00000 106 -12.2246 2.00000 107 -12.0884 2.00000 108 -11.9893 2.00000 109 -11.9601 2.00000 110 -11.9195 2.00000 111 -11.7394 2.00000 112 -11.6392 2.00000 113 -11.6012 2.00000 114 -11.5815 2.00000 115 -11.5597 2.00000 116 -11.4657 2.00000 117 -11.3331 2.00000 118 -11.2725 2.00000 119 -11.1028 2.00000 120 -11.0759 2.00000 121 -10.9449 2.00000 122 -10.8856 2.00000 123 -10.8765 2.00000 124 -10.8464 2.00000 125 -10.8158 2.00000 126 -10.8044 2.00000 127 -10.7844 2.00000 128 -10.6907 2.00000 129 -10.5940 2.00000 130 -10.5788 2.00000 131 -10.5084 2.00000 132 -10.4903 2.00000 133 -10.4196 2.00000 134 -10.2700 2.00000 135 -10.2606 2.00000 136 -10.1572 2.00000 137 -10.1439 2.00000 138 -10.1169 2.00000 139 -10.0676 2.00000 140 -9.9971 2.00000 141 -9.7312 2.00000 142 -9.6828 2.00000 143 -9.5156 2.00000 144 -9.4269 2.00000 145 -9.3916 2.00000 146 -9.3567 2.00000 147 -9.3037 2.00000 148 -9.2378 2.00000 149 -9.0690 2.00000 150 -9.0077 2.00000 151 -8.9003 2.00000 152 -8.8553 2.00000 153 -8.8450 2.00000 154 -8.6915 2.00000 155 -8.4534 2.00000 156 -8.4287 2.00000 157 -8.3082 2.00000 158 -8.3014 2.00000 159 -8.1636 2.00000 160 -8.0779 2.00000 161 -7.9654 2.00000 162 -7.9481 2.00000 163 -7.9136 2.00000 164 -7.8984 2.00000 165 -7.8745 2.00000 166 -7.7874 2.00000 167 -7.7807 2.00000 168 -7.7715 2.00000 169 -7.7014 2.00000 170 -7.5934 2.00000 171 -7.5592 2.00000 172 -7.5353 2.00000 173 -7.5257 2.00000 174 -7.4913 2.00000 175 -7.4777 2.00000 176 -7.4201 2.00000 177 -7.4194 2.00000 178 -7.3324 2.00000 179 -7.2695 2.00000 180 -7.2528 2.00000 181 -7.2349 2.00000 182 -7.2025 2.00000 183 -7.1721 2.00000 184 -7.1392 2.00000 185 -7.1390 2.00000 186 -7.0976 2.00000 187 -7.0637 2.00000 188 -6.9939 2.00000 189 -6.9694 2.00000 190 -6.9535 2.00000 191 -6.9374 2.00000 192 -6.8631 2.00000 193 -6.8564 2.00000 194 -6.8177 2.00000 195 -6.7570 2.00000 196 -6.7478 2.00000 197 -6.6754 2.00000 198 -6.6107 2.00000 199 -6.5843 2.00000 200 -6.3806 2.00000 201 -6.2813 2.00000 202 -6.2634 2.00000 203 -6.2333 2.00000 204 -6.2328 2.00000 205 -6.2067 2.00000 206 -6.1953 2.00000 207 -6.1383 2.00000 208 -6.1220 2.00000 209 -6.1174 2.00000 210 -6.0996 2.00000 211 -6.0939 2.00000 212 -6.0553 2.00000 213 -6.0445 2.00000 214 -6.0066 2.00000 215 -5.9980 2.00000 216 -5.9768 2.00000 217 -5.9655 2.00000 218 -5.9459 2.00000 219 -5.9338 2.00000 220 -5.9136 2.00000 221 -5.9045 2.00000 222 -5.8564 2.00000 223 -5.8522 2.00000 224 -5.8339 2.00000 225 -5.8330 2.00000 226 -5.8201 2.00000 227 -5.7645 2.00000 228 -5.7422 2.00000 229 -5.7318 2.00000 230 -5.7244 2.00000 231 -5.6692 2.00000 232 -5.6197 2.00000 233 -5.6114 2.00000 234 -5.4702 2.00000 235 -5.4228 2.00000 236 -5.3961 2.00000 237 -5.3569 2.00000 238 -5.3152 2.00000 239 -5.2560 2.00000 240 -5.2474 2.00000 241 -5.1887 2.00000 242 -5.1769 2.00000 243 -5.1389 2.00000 244 -5.1369 2.00000 245 -5.1152 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-0.045961 0.48264 2.18462 1.56669 -0.000269 -0.019039 0.004592 0.48264 13.87098 1.56669 -0.000269 0.019039 0.004592 4.45994 13.51976 9.37122 -0.020312 -0.008860 0.009044 4.45994 2.53584 9.37122 -0.020312 0.008860 0.009044 5.98025 14.12554 9.29876 -0.010958 0.017437 -0.011165 5.98025 1.93006 9.29876 -0.010958 -0.017437 -0.011165 9.26057 10.56451 9.20532 -0.008106 0.034085 0.007691 9.26057 5.49109 9.20532 -0.008106 -0.034085 0.007691 1.13139 9.88967 9.03384 -0.024856 -0.018315 -0.028433 1.13139 6.16593 9.03384 -0.024856 0.018315 -0.028433 7.33890 2.12365 1.76725 -0.043923 0.021294 -0.011272 7.33890 13.93195 1.76725 -0.043923 -0.021294 -0.011272 6.89986 3.64828 1.44500 0.034579 -0.007069 -0.010418 6.89986 12.40732 1.44500 0.034579 0.007069 -0.010418 5.90927 0.00000 3.80712 -0.007218 0.000000 -0.020357 1.02343 0.00000 12.01597 0.005834 0.000000 -0.047894 4.56729 0.00000 4.63263 0.010419 0.000000 0.011033 2.55240 0.00000 11.68101 -0.090827 0.000000 -0.014661 ----------------------------------------------------------------------------------- total drift: -0.246098 0.000000 -0.165169 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0640355882 eV energy without entropy= -680.0640355882 energy(sigma->0) = -680.06403559 d Force = 0.4858539E-02[ 0.210E-02, 0.762E-02] d Energy = 0.5079008E-02-0.220E-03 d Force = 0.3019654E+02[ 0.302E+02, 0.302E+02] d Ewald = 0.3019655E+02-0.406E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005079 1 .order -0.004859 -0.007617 -0.002100 (g-gl).g = 0.204E-01 g.g = 0.231E-01 gl.gl = 0.381E-01 g(Force) = 0.231E-01 g(Stress)= 0.000E+00 ortho =-0.152E-02 gamma = 0.53629 trial = 0.34248 opt step = 0.47283 (harmonic = 0.47283) maximal distance =0.00794423 next E = -680.064215 (d E = -0.00526) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6922601E-03 (-0.2139764E-01) number of electron 559.9999954 magnetization augmentation part 34.9278027 magnetization free energy = -0.670477020856E+03 energy without entropy= -0.670477020856E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5300746E-03 (-0.6216054E-03) number of electron 559.9999954 magnetization augmentation part 34.9280071 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9963 0.9963 free energy = -0.670477550931E+03 energy without entropy= -0.670477550931E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 87( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2645253E-04 (-0.1639956E-04) number of electron 559.9999954 magnetization augmentation part 34.9280071 magnetization free energy = -0.670477524478E+03 energy without entropy= -0.670477524478E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 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aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130583 Edisp (eV): -9.58715 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 128330.30574127131.76951************ -0.00000 0.00000 557.89091 Hartree137207.13275136851.97109************ -0.00000 -0.00000 351.39895 E(xc) -2504.63365 -2509.21792 -2506.51384 -0.00000 -0.00000 1.92645 Local ************************256179.67515 0.00000 -0.00000 -876.94952 n-local -680.95760 -690.70945 -680.86030 0.00000 0.00000 -3.47024 augment 152.58547 169.54499 157.43996 -0.00000 -0.00000 -1.46489 Kinetic 10128.00623 10370.96288 10204.22496 -0.00000 -0.00000 -28.67372 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.56733 -11.71961 -8.64486 -0.00000 0.00000 0.51280 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2.53690 9.37075 -0.032824 0.012020 0.018389 5.97954 14.12504 9.29942 -0.001389 0.021531 -0.004621 5.97954 1.93056 9.29942 -0.001389 -0.021531 -0.004621 9.26036 10.56515 9.20494 -0.028511 0.041508 0.028819 9.26036 5.49045 9.20494 -0.028511 -0.041508 0.028819 1.13105 9.89002 9.03407 -0.033130 -0.014717 -0.030276 1.13105 6.16558 9.03407 -0.033130 0.014717 -0.030276 7.33749 2.12442 1.76642 -0.042482 0.020576 -0.009064 7.33749 13.93118 1.76642 -0.042482 -0.020576 -0.009064 6.89746 3.64952 1.44706 0.046907 -0.015116 -0.002486 6.89746 12.40608 1.44706 0.046907 0.015116 -0.002486 5.90933 0.00000 3.80767 0.001581 0.000000 -0.051908 1.02142 0.00000 12.01740 0.043039 0.000000 -0.097799 4.56788 0.00000 4.63326 0.001196 0.000000 0.006754 2.55095 0.00000 11.68320 -0.089571 0.000000 -0.018924 ----------------------------------------------------------------------------------- total drift: -0.162306 0.000000 -0.134703 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0646724467 eV energy without entropy= -680.0646724467 energy(sigma->0) = -680.06467245 d Force = 0.5208320E-03[ 0.242E-03, 0.799E-03] d Energy = 0.6368585E-03-0.116E-03 d Force = 0.1149304E+02[ 0.115E+02, 0.115E+02] d Ewald = 0.1149304E+02 0.356E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4363280E-02 (-0.1262637E+00) number of electron 559.9999956 magnetization augmentation part 34.9336561 magnetization free energy = -0.670481914211E+03 energy without entropy= -0.670481914211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2771461E-02 (-0.3332088E-02) number of electron 559.9999956 magnetization augmentation part 34.9334881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9488 0.9488 free energy = -0.670484685672E+03 energy without entropy= -0.670484685672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1951036E-03 (-0.8595736E-04) number of electron 559.9999956 magnetization augmentation part 34.9331798 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3886 1.0442 1.7330 free energy = -0.670484490568E+03 energy without entropy= -0.670484490568E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 88( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5279733E-04 (-0.6176077E-04) number of electron 559.9999956 magnetization augmentation part 34.9331798 magnetization free energy = -0.670484437771E+03 energy without entropy= -0.670484437771E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1607 2 -40.0434 3 -39.6518 4 -39.6518 5 -39.9432 6 -40.5657 7 -40.5580 8 -40.5580 9 -44.2360 10 -44.2360 11 -42.3287 12 -42.3287 13 -42.3663 14 -42.4818 15 -42.2992 16 -42.2992 17 -99.1118 18 -99.1118 19 -98.8670 20 -98.8670 21 -97.0735 22 -97.0735 23 -97.1149 24 -97.1149 25 -98.3265 26 -98.2419 27 -98.1815 28 -98.1815 29 -98.0658 30 -97.4694 31 -98.1942 32 -98.1942 33 -78.3575 34 -78.3575 35 -78.5628 36 -78.5628 37 -78.5707 38 -78.5707 39 -78.7234 40 -78.7234 41 -78.4870 42 -78.4870 43 -78.5527 44 -78.5527 45 -79.0036 46 -79.0036 47 -78.3972 48 -78.3972 49 -79.3395 50 -80.2255 51 -80.2255 52 -78.8555 53 -78.8555 54 -79.2544 55 -79.2544 56 -79.9979 57 -79.9979 58 -76.9056 59 -76.9056 60 -76.8740 61 -76.8740 62 -76.7984 63 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----------------------------------------------------------------------------------- 7.92428 8.02780 1.62827 0.027330 0.000000 0.011639 4.52402 8.02780 4.11100 -0.007621 0.000000 0.009838 5.67842 13.08830 4.42900 -0.016384 0.006242 0.014892 5.67842 2.96730 4.42900 -0.016384 -0.006242 0.014892 0.14349 0.00000 4.27423 -0.002329 0.000000 -0.014727 3.54251 0.00000 1.40319 -0.011352 0.000000 0.021444 2.87577 5.02579 2.17630 0.021675 -0.026807 -0.007031 2.87577 11.02981 2.17630 0.021675 0.026807 -0.007031 8.96192 12.19527 3.31738 -0.012274 -0.033377 -0.050598 8.96192 3.86033 3.31738 -0.012274 0.033377 -0.050598 1.30164 12.12394 8.01506 0.017827 0.005238 0.008388 1.30164 3.93166 8.01506 0.017827 -0.005238 0.008388 8.38208 0.00000 8.30386 -0.001816 0.000000 0.005969 3.47773 8.02780 8.00563 0.008586 0.000000 0.013441 6.06008 11.90774 8.22702 0.008085 -0.022209 0.004473 6.06008 4.14786 8.22702 0.008085 0.022209 0.004473 8.50174 13.36793 6.16414 0.023448 0.013058 0.048404 8.50174 2.68767 6.16414 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-0.006885 0.48157 2.18441 1.56551 -0.009014 -0.040608 -0.008758 0.48157 13.87119 1.56551 -0.009014 0.040608 -0.008758 4.45909 13.51640 9.37013 -0.008487 -0.007650 -0.001350 4.45909 2.53920 9.37013 -0.008487 0.007650 -0.001350 5.97811 14.12444 9.30066 0.016318 0.028433 0.009857 5.97811 1.93116 9.30066 0.016318 -0.028433 0.009857 9.25946 10.56714 9.20468 -0.017413 0.039310 0.024264 9.25946 5.48846 9.20468 -0.017413 -0.039310 0.024264 1.12981 9.89044 9.03399 -0.014099 -0.024679 -0.012542 1.12981 6.16516 9.03399 -0.014099 0.024679 -0.012542 7.33396 2.12629 1.76461 -0.029900 0.044819 0.005130 7.33396 13.92931 1.76461 -0.029900 -0.044819 0.005130 6.89356 3.65169 1.45107 0.036713 0.004463 -0.014424 6.89356 12.40391 1.45107 0.036713 -0.004463 -0.014424 5.90947 0.00000 3.80781 -0.000262 0.000000 -0.049567 1.01822 0.00000 12.01848 -0.005054 0.000000 -0.039072 4.56905 0.00000 4.63462 -0.020563 0.000000 0.001974 2.54649 0.00000 11.68718 -0.009924 0.000000 0.017912 ----------------------------------------------------------------------------------- total drift: -0.205398 0.000000 -0.194926 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0701833233 eV energy without entropy= -680.0701833233 energy(sigma->0) = -680.07018332 d Force = 0.5205818E-02[ 0.294E-02, 0.747E-02] d Energy = 0.5510877E-02-0.305E-03 d Force = 0.1792740E+02[ 0.179E+02, 0.179E+02] d Ewald = 0.1792740E+02-0.139E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005511 1 .order -0.005206 -0.007470 -0.002941 (g-gl).g = 0.161E-01 g.g = 0.190E-01 gl.gl = 0.231E-01 g(Force) = 0.190E-01 g(Stress)= 0.000E+00 ortho = 0.186E-02 gamma = 0.69692 trial = 0.36855 opt step = 0.60791 (harmonic = 0.60791) maximal distance =0.00692300 next E = -680.070833 (d E = -0.00616) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1120798E-02 (-0.5373000E-01) number of electron 559.9999957 magnetization augmentation part 34.9370551 magnetization free energy = -0.670485611366E+03 energy without entropy= -0.670485611366E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1188207E-02 (-0.1465614E-02) number of electron 559.9999957 magnetization augmentation part 34.9368094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9581 0.9581 free energy = -0.670486799574E+03 energy without entropy= -0.670486799574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 89( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.9835246E-04 (-0.3757351E-04) number of electron 559.9999957 magnetization augmentation part 34.9368094 magnetization free energy = -0.670486701221E+03 energy without entropy= -0.670486701221E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 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because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130579 Edisp (eV): -9.58483 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 128292.52688127092.01067************ 0.00000 0.00000 557.71707 Hartree137174.34440136818.91351************ -0.00000 -0.00000 351.70646 E(xc) -2504.78200 -2509.34339 -2506.64677 0.00000 -0.00000 1.91144 Local ************************256092.61439 0.00000 0.00000 -876.77820 n-local -681.40040 -691.08729 -680.98527 -0.00000 -0.00000 -3.64928 augment 152.61790 169.62167 157.48503 0.00000 0.00000 -1.48807 Kinetic 10128.83768 10372.10096 10204.55383 -0.00000 0.00000 -28.50869 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.58147 -11.71755 -8.64304 -0.00000 0.00000 0.51155 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2.54069 9.36974 0.005849 0.004768 -0.013763 5.97718 14.12404 9.30146 0.027730 0.033168 0.019364 5.97718 1.93156 9.30146 0.027730 -0.033168 0.019364 9.25887 10.56844 9.20452 -0.010325 0.037708 0.020848 9.25887 5.48716 9.20452 -0.010325 -0.037708 0.020848 1.12900 9.89071 9.03394 -0.001925 -0.031438 -0.001098 1.12900 6.16489 9.03394 -0.001925 0.031438 -0.001098 7.33167 2.12751 1.76344 -0.022196 0.058102 0.013953 7.33167 13.92809 1.76344 -0.022196 -0.058102 0.013953 6.89103 3.65310 1.45368 0.030707 0.016114 -0.022911 6.89103 12.40250 1.45368 0.030707 -0.016114 -0.022911 5.90956 0.00000 3.80791 -0.002371 0.000000 -0.047597 1.01615 0.00000 12.01919 -0.035823 0.000000 -0.001138 4.56982 0.00000 4.63550 -0.035212 0.000000 -0.001072 2.54360 0.00000 11.68976 0.042512 0.000000 0.042152 ----------------------------------------------------------------------------------- total drift: -0.148333 0.000000 -0.180871 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0715343563 eV energy without entropy= -680.0715343563 energy(sigma->0) = -680.07153436 d Force = 0.1164034E-02[ 0.418E-03, 0.191E-02] d Energy = 0.1351033E-02-0.187E-03 d Force = 0.1164480E+02[ 0.116E+02, 0.116E+02] d Ewald = 0.1164480E+02-0.235E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2857820E-02 (-0.1116170E+00) number of electron 559.9999966 magnetization augmentation part 34.9368616 magnetization free energy = -0.670489657394E+03 energy without entropy= -0.670489657394E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2482603E-02 (-0.2922176E-02) number of electron 559.9999966 magnetization augmentation part 34.9377244 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9940 0.9940 free energy = -0.670492139998E+03 energy without entropy= -0.670492139998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1615778E-03 (-0.7631202E-04) number of electron 559.9999966 magnetization augmentation part 34.9372066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4351 1.0307 1.8395 free energy = -0.670491978420E+03 energy without entropy= -0.670491978420E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 90( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2436389E-04 (-0.5761753E-04) number of electron 559.9999966 magnetization augmentation part 34.9372066 magnetization free energy = -0.670491954056E+03 energy without entropy= -0.670491954056E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1703 2 -40.0460 3 -39.6418 4 -39.6418 5 -39.9288 6 -40.5592 7 -40.5617 8 -40.5617 9 -44.2367 10 -44.2367 11 -42.3238 12 -42.3238 13 -42.3673 14 -42.4788 15 -42.2938 16 -42.2938 17 -99.0975 18 -99.0975 19 -98.8634 20 -98.8634 21 -97.0723 22 -97.0723 23 -97.1172 24 -97.1172 25 -98.3274 26 -98.2466 27 -98.1721 28 -98.1721 29 -98.0563 30 -97.4700 31 -98.2001 32 -98.2001 33 -78.3498 34 -78.3498 35 -78.5516 36 -78.5516 37 -78.5668 38 -78.5668 39 -78.7066 40 -78.7066 41 -78.4890 42 -78.4890 43 -78.5514 44 -78.5514 45 -78.9784 46 -78.9784 47 -78.3927 48 -78.3927 49 -79.3446 50 -80.2296 51 -80.2296 52 -78.8557 53 -78.8557 54 -79.2577 55 -79.2577 56 -80.0041 57 -80.0041 58 -76.9110 59 -76.9110 60 -76.8703 61 -76.8703 62 -76.7840 63 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----------------------------------------------------------------------------------- 7.92455 8.02780 1.62581 0.023990 0.000000 0.014262 4.52260 8.02780 4.11208 -0.011731 0.000000 0.008898 5.67741 13.08914 4.43089 -0.012570 0.010884 0.013673 5.67741 2.96646 4.43089 -0.012570 -0.010884 0.013673 0.14377 0.00000 4.27244 -0.005943 0.000000 -0.011513 3.53906 0.00000 1.39933 -0.003635 0.000000 0.021341 2.87707 5.02288 2.17606 0.020610 -0.027196 -0.006853 2.87707 11.03272 2.17606 0.020610 0.027196 -0.006853 8.96032 12.19384 3.31393 -0.020652 0.017191 -0.002724 8.96032 3.86176 3.31393 -0.020652 -0.017191 -0.002724 1.30518 12.12399 8.01437 -0.005498 0.007351 0.010191 1.30518 3.93161 8.01437 -0.005498 -0.007351 0.010191 8.38284 0.00000 8.30567 0.001704 0.000000 -0.018375 3.47750 8.02780 8.00603 0.025581 0.000000 0.008389 6.06323 11.90580 8.22690 -0.008501 -0.013169 0.006670 6.06323 4.14980 8.22690 -0.008501 0.013169 0.006670 8.50237 13.36700 6.16526 0.048439 0.018840 -0.010938 8.50237 2.68860 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0.021409 0.008804 0.024857 0.48031 2.18332 1.56416 -0.015427 -0.047425 -0.012987 0.48031 13.87228 1.56416 -0.015427 0.047425 -0.012987 4.45803 13.51291 9.36904 0.009982 -0.004017 -0.016294 4.45803 2.54269 9.36904 0.009982 0.004017 -0.016294 5.97635 14.12398 9.30275 0.010881 0.019351 0.006374 5.97635 1.93162 9.30275 0.010881 -0.019351 0.006374 9.25797 10.57060 9.20459 0.017701 0.029377 -0.003656 9.25797 5.48500 9.20459 0.017701 -0.029377 -0.003656 1.12794 9.89065 9.03386 -0.000160 -0.031272 0.004098 1.12794 6.16495 9.03386 -0.000160 0.031272 0.004098 7.32843 2.12985 1.76212 -0.019011 0.039516 0.016944 7.32843 13.92575 1.76212 -0.019011 -0.039516 0.016944 6.88817 3.65513 1.45674 0.024362 0.027528 -0.029448 6.88817 12.40047 1.45674 0.024362 -0.027528 -0.029448 5.90965 0.00000 3.80741 -0.015961 0.000000 -0.003730 1.01300 0.00000 12.02008 -0.102116 0.000000 0.074420 4.57034 0.00000 4.63662 -0.016349 0.000000 0.002686 2.54043 0.00000 11.69365 -0.000147 0.000000 0.026277 ----------------------------------------------------------------------------------- total drift: -0.101304 0.000000 -0.171056 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0761072504 eV energy without entropy= -680.0761072504 energy(sigma->0) = -680.07610725 d Force = 0.4373933E-02[ 0.257E-02, 0.618E-02] d Energy = 0.4572894E-02-0.199E-03 d Force = 0.1565914E+02[ 0.157E+02, 0.157E+02] d Ewald = 0.1565913E+02 0.363E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004573 1 .order -0.004374 -0.006179 -0.002569 (g-gl).g = 0.214E-01 g.g = 0.206E-01 gl.gl = 0.190E-01 g(Force) = 0.206E-01 g(Stress)= 0.000E+00 ortho = 0.175E-02 gamma = 1.12685 trial = 0.27385 opt step = 0.46876 (harmonic = 0.46876) maximal distance =0.00677970 next E = -680.076823 (d E = -0.00529) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6622155E-03 (-0.5746268E-01) number of electron 559.9999973 magnetization augmentation part 34.9370077 magnetization free energy = -0.670492640635E+03 energy without entropy= -0.670492640635E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1341786E-02 (-0.1582439E-02) number of electron 559.9999973 magnetization augmentation part 34.9377480 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9943 0.9943 free energy = -0.670493982422E+03 energy without entropy= -0.670493982422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 91( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.9987965E-04 (-0.4005549E-04) number of electron 559.9999973 magnetization augmentation part 34.9377480 magnetization free energy = -0.670493882542E+03 energy without entropy= -0.670493882542E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130591 Edisp (eV): -9.58366 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 128259.77831127068.20904************ 0.00000 0.00000 560.43208 Hartree137142.83996136788.67656************ -0.00000 -0.00000 352.33267 E(xc) -2504.81141 -2509.34141 -2506.65693 0.00000 -0.00000 1.90667 Local ************************256028.00968 0.00000 0.00000 -879.89329 n-local -681.39710 -690.90167 -681.30370 0.00000 0.00000 -3.50684 augment 152.64328 169.62752 157.47215 -0.00000 -0.00000 -1.47205 Kinetic 10129.20254 10371.55181 10204.82019 0.00000 -0.00000 -28.58278 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.58865 -11.71562 -8.63900 -0.00000 0.00000 0.50926 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2.54410 9.36855 0.011568 0.003627 -0.016624 5.97576 14.12393 9.30367 0.000000 0.010090 -0.001968 5.97576 1.93167 9.30367 0.000000 -0.010090 -0.001968 9.25733 10.57215 9.20463 0.036921 0.023280 -0.019950 9.25733 5.48345 9.20463 0.036921 -0.023280 -0.019950 1.12718 9.89060 9.03380 0.002607 -0.031866 0.008889 1.12718 6.16500 9.03380 0.002607 0.031866 0.008889 7.32611 2.13152 1.76117 -0.016575 0.025378 0.018976 7.32611 13.92408 1.76117 -0.016575 -0.025378 0.018976 6.88614 3.65657 1.45892 0.020844 0.035378 -0.033484 6.88614 12.39903 1.45892 0.020844 -0.035378 -0.033484 5.90972 0.00000 3.80705 -0.025093 0.000000 0.026855 1.01076 0.00000 12.02071 -0.145239 0.000000 0.126166 4.57071 0.00000 4.63742 -0.003572 0.000000 0.005625 2.53818 0.00000 11.69642 -0.026292 0.000000 0.015608 ----------------------------------------------------------------------------------- total drift: -0.054625 0.000000 -0.201582 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0775472003 eV energy without entropy= -680.0775472003 energy(sigma->0) = -680.07754720 d Force = 0.1247758E-02[ 0.667E-03, 0.183E-02] d Energy = 0.1439950E-02-0.192E-03 d Force = 0.1114199E+02[ 0.111E+02, 0.111E+02] d Ewald = 0.1114199E+02 0.773E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5609377E-02 (-0.2264099E+00) number of electron 559.9999988 magnetization augmentation part 34.9373750 magnetization free energy = -0.670488373045E+03 energy without entropy= -0.670488373045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5041164E-02 (-0.5928643E-02) number of electron 559.9999988 magnetization augmentation part 34.9387866 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9999 0.9999 free energy = -0.670493414208E+03 energy without entropy= -0.670493414208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3454691E-03 (-0.1574863E-03) number of electron 559.9999988 magnetization augmentation part 34.9381225 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4265 1.0240 1.8289 free energy = -0.670493068739E+03 energy without entropy= -0.670493068739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8433623E-04 (-0.1157871E-03) number of electron 559.9999988 magnetization augmentation part 34.9376262 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3328 2.1644 0.9169 0.9169 free energy = -0.670492984403E+03 energy without entropy= -0.670492984403E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 92( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5467897E-05 (-0.1950027E-04) number of electron 559.9999988 magnetization augmentation part 34.9376262 magnetization free energy = -0.670492978935E+03 energy without entropy= -0.670492978935E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1774 2 -40.0399 3 -39.6286 4 -39.6286 5 -39.9135 6 -40.5495 7 -40.5575 8 -40.5575 9 -44.2279 10 -44.2279 11 -42.3264 12 -42.3264 13 -42.3772 14 -42.4810 15 -42.2984 16 -42.2984 17 -99.0841 18 -99.0841 19 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-0.031688 0.016285 1.12566 6.16509 9.03368 0.005357 0.031688 0.016285 7.32149 2.13485 1.75929 -0.012871 -0.001794 0.022658 7.32149 13.92075 1.75929 -0.012871 0.001794 0.022658 6.88207 3.65946 1.46328 0.010834 0.052238 -0.042332 6.88207 12.39614 1.46328 0.010834 -0.052238 -0.042332 5.90984 0.00000 3.80633 -0.043021 0.000000 0.086335 1.00627 0.00000 12.02199 -0.242662 0.000000 0.236696 4.57145 0.00000 4.63902 0.022467 0.000000 0.010523 2.53367 0.00000 11.70196 -0.086602 0.000000 -0.007708 ----------------------------------------------------------------------------------- total drift: 0.017662 0.000000 -0.149692 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0756549608 eV energy without entropy= -680.0756549608 energy(sigma->0) = -680.07565496 d Force =-0.1840540E-02[-0.501E-02, 0.133E-02] d Energy =-0.1892240E-02 0.517E-04 d Force = 0.2227562E+02[ 0.223E+02, 0.223E+02] d Ewald = 0.2227561E+02 0.506E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1742667E-02 (-0.1425343E+00) number of electron 559.9999976 magnetization augmentation part 34.9381876 magnetization free energy = -0.670491241736E+03 energy without entropy= -0.670491241736E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3267600E-02 (-0.3754761E-02) number of electron 559.9999976 magnetization augmentation part 34.9374008 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9689 0.9689 free energy = -0.670494509337E+03 energy without entropy= -0.670494509337E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2200529E-03 (-0.9319778E-04) number of electron 559.9999976 magnetization augmentation part 34.9375467 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4071 1.0354 1.7788 free energy = -0.670494289284E+03 energy without entropy= -0.670494289284E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 93( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4293221E-04 (-0.7314474E-04) number of electron 559.9999976 magnetization augmentation part 34.9375467 magnetization free energy = -0.670494246351E+03 energy without entropy= -0.670494246351E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1750 2 -40.0423 3 -39.6309 4 -39.6309 5 -39.9155 6 -40.5500 7 -40.5580 8 -40.5580 9 -44.2289 10 -44.2289 11 -42.3258 12 -42.3258 13 -42.3750 14 -42.4804 15 -42.2976 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0.002513 -0.031652 0.010773 1.12686 6.16502 9.03377 0.002513 0.031652 0.010773 7.32514 2.13222 1.76078 -0.018007 0.018772 0.020028 7.32514 13.92338 1.76078 -0.018007 -0.018772 0.020028 6.88528 3.65718 1.45984 0.017436 0.038330 -0.033876 6.88528 12.39842 1.45984 0.017436 -0.038330 -0.033876 5.90974 0.00000 3.80690 -0.028808 0.000000 0.039305 1.00982 0.00000 12.02098 -0.168616 0.000000 0.151499 4.57086 0.00000 4.63776 0.001352 0.000000 0.006692 2.53723 0.00000 11.69758 -0.041600 0.000000 0.013559 ----------------------------------------------------------------------------------- total drift: 0.041319 0.000000 -0.193745 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0777046024 eV energy without entropy= -680.0777046024 energy(sigma->0) = -680.07770460 d Force = 0.1634590E-02[-0.692E-03, 0.396E-02] d Energy = 0.2049642E-02-0.415E-03 d Force =-0.1759461E+02[-0.176E+02,-0.176E+02] d Ewald =-0.1759461E+02-0.191E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2466512E-02 (-0.1217206E+00) number of electron 559.9999990 magnetization augmentation part 34.9342963 magnetization free energy = -0.670496755796E+03 energy without entropy= -0.670496755796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2745430E-02 (-0.3113500E-02) number of electron 559.9999990 magnetization augmentation part 34.9351558 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8662 0.8662 free energy = -0.670499501226E+03 energy without entropy= -0.670499501226E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1520013E-03 (-0.6961569E-04) number of electron 559.9999990 magnetization augmentation part 34.9346911 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3301 1.0859 1.5744 free energy = -0.670499349225E+03 energy without entropy= -0.670499349225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 94( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4789299E-04 (-0.6011762E-04) number of electron 559.9999990 magnetization augmentation part 34.9346911 magnetization free energy = -0.670499301332E+03 energy without entropy= -0.670499301332E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1781 2 -40.0417 3 -39.6301 4 -39.6301 5 -39.9156 6 -40.5497 7 -40.5605 8 -40.5605 9 -44.2274 10 -44.2274 11 -42.3255 12 -42.3255 13 -42.3665 14 -42.4798 15 -42.2969 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9.03382 -0.016502 -0.015979 0.000088 1.12585 6.16546 9.03382 -0.016502 0.015979 0.000088 7.32176 2.13473 1.75973 -0.017784 -0.019477 0.015150 7.32176 13.92087 1.75973 -0.017784 0.019477 0.015150 6.88270 3.65962 1.46241 0.020394 0.039426 -0.034585 6.88270 12.39598 1.46241 0.020394 -0.039426 -0.034585 5.90948 0.00000 3.80688 -0.028023 0.000000 0.049152 1.00471 0.00000 12.02368 -0.082519 0.000000 0.049912 4.57139 0.00000 4.63893 0.027618 0.000000 0.010817 2.53364 0.00000 11.70154 -0.041268 0.000000 0.005654 ----------------------------------------------------------------------------------- total drift: -0.090293 0.000000 -0.124331 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0819415918 eV energy without entropy= -680.0819415918 energy(sigma->0) = -680.08194159 d Force = 0.4290303E-02[ 0.270E-02, 0.589E-02] d Energy = 0.4236989E-02 0.533E-04 d Force = 0.1608817E+02[ 0.161E+02, 0.161E+02] d Ewald = 0.1608817E+02 0.299E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004237 1 .order -0.004290 -0.005885 -0.002696 (g-gl).g = 0.220E-01 g.g = 0.212E-01 gl.gl = 0.206E-01 g(Force) = 0.212E-01 g(Stress)= 0.000E+00 ortho = 0.225E-02 gamma = 1.06963 trial = 0.24962 opt step = 0.46059 (harmonic = 0.46059) maximal distance =0.00772690 next E = -680.083134 (d E = -0.00543) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8366838E-03 (-0.8755569E-01) number of electron 560.0000003 magnetization augmentation part 34.9313114 magnetization free energy = -0.670500185909E+03 energy without entropy= -0.670500185909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1978431E-02 (-0.2341248E-02) number of electron 560.0000003 magnetization augmentation part 34.9322360 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8864 0.8864 free energy = -0.670502164340E+03 energy without entropy= -0.670502164340E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1168681E-03 (-0.5749101E-04) number of electron 560.0000003 magnetization augmentation part 34.9318075 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 1.0675 1.5576 free energy = -0.670502047472E+03 energy without entropy= -0.670502047472E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 95( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.1789591E-04 (-0.5082213E-04) number of electron 560.0000003 magnetization augmentation part 34.9318075 magnetization free energy = -0.670502029576E+03 energy without entropy= -0.670502029576E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1818 2 -40.0410 3 -39.6284 4 -39.6284 5 -39.9146 6 -40.5487 7 -40.5628 8 -40.5628 9 -44.2250 10 -44.2250 11 -42.3253 12 -42.3253 13 -42.3583 14 -42.4797 15 -42.2962 16 -42.2962 17 -99.0892 18 -99.0892 19 -98.8654 20 -98.8654 21 -97.0773 22 -97.0773 23 -97.1194 24 -97.1194 25 -98.3216 26 -98.2519 27 -98.1692 28 -98.1692 29 -98.0350 30 -97.4726 31 -98.2080 32 -98.2080 33 -78.3741 34 -78.3741 35 -78.5485 36 -78.5485 37 -78.5501 38 -78.5501 39 -78.7007 40 -78.7007 41 -78.4791 42 -78.4791 43 -78.5473 44 -78.5473 45 -78.9563 46 -78.9563 47 -78.3927 48 -78.3927 49 -79.3525 50 -80.2263 51 -80.2263 52 -78.8660 53 -78.8660 54 -79.2668 55 -79.2668 56 -79.9977 57 -79.9977 58 -76.9223 59 -76.9223 60 -76.8814 61 -76.8814 62 -76.7923 63 -76.7923 64 -76.9870 65 -76.9870 66 -77.0770 67 -77.0770 68 -76.8365 69 -76.8365 70 -76.1648 71 -76.1648 72 -76.2035 73 -76.2035 74 -78.6633 75 -78.5565 76 -78.0496 77 -80.2281 78 -80.2281 79 -78.2527 80 -78.2527 81 -78.3372 82 -78.3372 83 -80.3919 84 -80.3919 85 -79.4397 86 -78.1446 87 -43.4768 88 -43.0842 89 -43.3086 90 -43.3086 91 -43.4019 92 -43.4019 93 -42.7444 94 -42.7444 95 -42.3978 96 -42.3978 97 -43.0410 98 -43.0410 99 -42.9698 100 -42.9698 101 -43.7027 102 -43.7027 103 -42.5917 104 -42.5917 105 -42.4328 106 -42.6673 107 -42.2346 108 -41.0591 109 -42.5155 110 -42.3091 111 -43.1679 112 -43.1679 113 -43.4555 114 -43.4555 115 -41.8930 116 -41.8930 117 -41.4318 118 -41.4318 119 -41.9010 120 -41.9010 121 -41.4250 122 -41.4250 123 -43.6676 124 -43.6676 125 -43.9091 126 -43.9091 127 -42.7884 128 -41.9789 129 -43.3109 130 -42.2125 E-fermi : -2.5896 XC(G=0): -3.8942 alpha+bet : -3.0568 Fermi energy: -2.5896167549 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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300 2.1818 0.00000 301 2.2715 0.00000 302 2.3418 0.00000 303 2.3859 0.00000 304 2.3939 0.00000 305 2.5387 0.00000 306 2.6157 0.00000 307 2.6345 0.00000 308 2.7515 0.00000 309 2.7768 0.00000 310 2.8037 0.00000 311 2.8062 0.00000 312 2.8364 0.00000 313 2.8830 0.00000 314 2.9557 0.00000 315 2.9650 0.00000 316 3.0287 0.00000 317 3.0684 0.00000 318 3.1151 0.00000 319 3.1300 0.00000 320 3.1647 0.00000 321 3.2327 0.00000 322 3.2452 0.00000 323 3.2924 0.00000 324 3.3316 0.00000 325 3.3655 0.00000 326 3.3978 0.00000 327 3.4617 0.00000 328 3.4798 0.00000 329 3.5385 0.00000 330 3.5588 0.00000 331 3.5960 0.00000 332 3.6214 0.00000 333 3.6377 0.00000 334 3.6515 0.00000 335 3.6967 0.00000 336 3.7147 0.00000 337 3.7162 0.00000 338 3.7422 0.00000 339 3.7712 0.00000 340 3.8058 0.00000 341 3.8436 0.00000 342 3.8833 0.00000 343 3.9249 0.00000 344 3.9842 0.00000 345 3.9991 0.00000 346 4.0218 0.00000 347 4.0287 0.00000 348 4.0493 0.00000 349 4.0787 0.00000 350 4.1117 0.00000 351 4.1304 0.00000 352 4.1310 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8810 2.00000 2 -33.2849 2.00000 3 -33.2849 2.00000 4 -33.2650 2.00000 5 -32.7653 2.00000 6 -32.6304 2.00000 7 -32.3703 2.00000 8 -32.3700 2.00000 9 -27.4991 2.00000 10 -27.4924 2.00000 11 -27.2215 2.00000 12 -27.2159 2.00000 13 -25.4830 2.00000 14 -25.4760 2.00000 15 -25.4294 2.00000 16 -25.4243 2.00000 17 -25.0124 2.00000 18 -25.0107 2.00000 19 -24.7743 2.00000 20 -24.7726 2.00000 21 -24.7405 2.00000 22 -24.7363 2.00000 23 -24.5199 2.00000 24 -24.5176 2.00000 25 -24.0959 2.00000 26 -24.0677 2.00000 27 -23.9565 2.00000 28 -23.9381 2.00000 29 -23.7004 2.00000 30 -23.6711 2.00000 31 -23.3783 2.00000 32 -23.3732 2.00000 33 -23.3409 2.00000 34 -23.3315 2.00000 35 -23.3089 2.00000 36 -23.2465 2.00000 37 -23.1733 2.00000 38 -23.1669 2.00000 39 -23.1118 2.00000 40 -23.0736 2.00000 41 -23.0528 2.00000 42 -23.0460 2.00000 43 -22.9686 2.00000 44 -22.9164 2.00000 45 -22.9144 2.00000 46 -22.8841 2.00000 47 -22.8687 2.00000 48 -22.8506 2.00000 49 -22.8385 2.00000 50 -22.5688 2.00000 51 -21.3868 2.00000 52 -21.3750 2.00000 53 -21.3408 2.00000 54 -21.3355 2.00000 55 -21.3069 2.00000 56 -21.3009 2.00000 57 -21.2713 2.00000 58 -21.2515 2.00000 59 -21.2455 2.00000 60 -21.2307 2.00000 61 -21.2258 2.00000 62 -21.2019 2.00000 63 -17.9508 2.00000 64 -17.8780 2.00000 65 -17.8491 2.00000 66 -17.8372 2.00000 67 -17.8059 2.00000 68 -17.8031 2.00000 69 -17.6258 2.00000 70 -17.3468 2.00000 71 -17.3215 2.00000 72 -17.2304 2.00000 73 -17.1098 2.00000 74 -16.8362 2.00000 75 -16.8046 2.00000 76 -16.8012 2.00000 77 -16.7931 2.00000 78 -16.7836 2.00000 79 -16.7367 2.00000 80 -16.7171 2.00000 81 -16.7124 2.00000 82 -16.5101 2.00000 83 -16.2974 2.00000 84 -16.2657 2.00000 85 -16.2350 2.00000 86 -16.1538 2.00000 87 -16.1504 2.00000 88 -16.0584 2.00000 89 -15.9219 2.00000 90 -15.9134 2.00000 91 -15.8995 2.00000 92 -15.8907 2.00000 93 -15.8661 2.00000 94 -15.8629 2.00000 95 -13.3966 2.00000 96 -13.2548 2.00000 97 -13.1774 2.00000 98 -13.1663 2.00000 99 -13.0579 2.00000 100 -13.0170 2.00000 101 -12.6227 2.00000 102 -12.4972 2.00000 103 -12.4048 2.00000 104 -12.3664 2.00000 105 -12.2391 2.00000 106 -12.2336 2.00000 107 -12.0977 2.00000 108 -11.9969 2.00000 109 -11.9276 2.00000 110 -11.9026 2.00000 111 -11.7366 2.00000 112 -11.6376 2.00000 113 -11.5977 2.00000 114 -11.5822 2.00000 115 -11.5610 2.00000 116 -11.4605 2.00000 117 -11.3283 2.00000 118 -11.2661 2.00000 119 -11.0803 2.00000 120 -11.0638 2.00000 121 -10.9280 2.00000 122 -10.8773 2.00000 123 -10.8710 2.00000 124 -10.8446 2.00000 125 -10.8265 2.00000 126 -10.8099 2.00000 127 -10.7815 2.00000 128 -10.6872 2.00000 129 -10.6038 2.00000 130 -10.5816 2.00000 131 -10.5229 2.00000 132 -10.4592 2.00000 133 -10.4184 2.00000 134 -10.2667 2.00000 135 -10.2574 2.00000 136 -10.1459 2.00000 137 -10.1400 2.00000 138 -10.1252 2.00000 139 -10.0814 2.00000 140 -10.0196 2.00000 141 -9.7465 2.00000 142 -9.7006 2.00000 143 -9.5213 2.00000 144 -9.4453 2.00000 145 -9.3950 2.00000 146 -9.3749 2.00000 147 -9.3056 2.00000 148 -9.2402 2.00000 149 -9.0741 2.00000 150 -9.0052 2.00000 151 -8.9020 2.00000 152 -8.8459 2.00000 153 -8.8406 2.00000 154 -8.7096 2.00000 155 -8.4403 2.00000 156 -8.4107 2.00000 157 -8.3089 2.00000 158 -8.3071 2.00000 159 -8.1598 2.00000 160 -8.0799 2.00000 161 -7.9624 2.00000 162 -7.9425 2.00000 163 -7.9144 2.00000 164 -7.9016 2.00000 165 -7.8684 2.00000 166 -7.7843 2.00000 167 -7.7686 2.00000 168 -7.7517 2.00000 169 -7.6883 2.00000 170 -7.5891 2.00000 171 -7.5579 2.00000 172 -7.5338 2.00000 173 -7.5314 2.00000 174 -7.4876 2.00000 175 -7.4804 2.00000 176 -7.4122 2.00000 177 -7.4089 2.00000 178 -7.3272 2.00000 179 -7.2625 2.00000 180 -7.2455 2.00000 181 -7.2325 2.00000 182 -7.1910 2.00000 183 -7.1656 2.00000 184 -7.1327 2.00000 185 -7.1227 2.00000 186 -7.0921 2.00000 187 -7.0599 2.00000 188 -6.9887 2.00000 189 -6.9654 2.00000 190 -6.9358 2.00000 191 -6.9171 2.00000 192 -6.8609 2.00000 193 -6.8547 2.00000 194 -6.8084 2.00000 195 -6.7606 2.00000 196 -6.7448 2.00000 197 -6.6664 2.00000 198 -6.5851 2.00000 199 -6.5842 2.00000 200 -6.3783 2.00000 201 -6.2806 2.00000 202 -6.2627 2.00000 203 -6.2436 2.00000 204 -6.2347 2.00000 205 -6.2002 2.00000 206 -6.1963 2.00000 207 -6.1447 2.00000 208 -6.1281 2.00000 209 -6.1216 2.00000 210 -6.1049 2.00000 211 -6.0891 2.00000 212 -6.0661 2.00000 213 -6.0538 2.00000 214 -6.0102 2.00000 215 -5.9944 2.00000 216 -5.9740 2.00000 217 -5.9642 2.00000 218 -5.9428 2.00000 219 -5.9415 2.00000 220 -5.9178 2.00000 221 -5.8897 2.00000 222 -5.8537 2.00000 223 -5.8496 2.00000 224 -5.8444 2.00000 225 -5.8296 2.00000 226 -5.8223 2.00000 227 -5.7701 2.00000 228 -5.7383 2.00000 229 -5.7273 2.00000 230 -5.7129 2.00000 231 -5.6604 2.00000 232 -5.6062 2.00000 233 -5.6036 2.00000 234 -5.4615 2.00000 235 -5.4296 2.00000 236 -5.3787 2.00000 237 -5.3434 2.00000 238 -5.2974 2.00000 239 -5.2425 2.00000 240 -5.2352 2.00000 241 -5.1727 2.00000 242 -5.1450 2.00000 243 -5.1424 2.00000 244 -5.1349 2.00000 245 -5.1187 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----------------------------------------------------------------------------------- total drift: -0.025767 0.000000 -0.168996 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0839693191 eV energy without entropy= -680.0839693191 energy(sigma->0) = -680.08396932 d Force = 0.1621518E-02[ 0.965E-03, 0.228E-02] d Energy = 0.2027727E-02-0.406E-03 d Force = 0.1359642E+02[ 0.136E+02, 0.136E+02] d Ewald = 0.1359642E+02 0.164E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6380461E-02 (-0.3494891E+00) number of electron 560.0000030 magnetization augmentation part 34.9257879 magnetization free energy = -0.670495667011E+03 energy without entropy= -0.670495667011E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.7919397E-02 (-0.9208688E-02) number of electron 560.0000031 magnetization augmentation part 34.9275891 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8788 0.8788 free energy = -0.670503586408E+03 energy without entropy= -0.670503586408E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.4436989E-03 (-0.2206114E-03) number of electron 560.0000030 magnetization augmentation part 34.9265337 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3154 1.0711 1.5596 free energy = -0.670503142709E+03 energy without entropy= -0.670503142709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1004500E-03 (-0.1955219E-03) number of electron 560.0000030 magnetization augmentation part 34.9255052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2541 1.8738 0.9443 0.9443 free energy = -0.670503042259E+03 energy without entropy= -0.670503042259E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 96( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1449491E-04 (-0.3487645E-04) number of electron 560.0000030 magnetization augmentation part 34.9255052 magnetization free energy = -0.670503027764E+03 energy without entropy= -0.670503027764E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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Number of pair interactions contributing to vdW energy: 1130616 Edisp (eV): -9.58051 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 128186.75424127013.99393************ 0.00000 -0.00000 559.71097 Hartree137078.67461136728.61192************ -0.00000 -0.00000 352.32114 E(xc) -2504.67095 -2509.12736 -2506.46886 -0.00000 -0.00000 1.90523 Local ************************255897.51838 -0.00000 -0.00000 -879.53152 n-local -680.86780 -690.52273 -680.80332 -0.00000 0.00000 -3.39447 augment 152.62847 169.50398 157.37623 0.00000 0.00000 -1.43866 Kinetic 10129.36904 10369.68642 10203.46613 0.00000 -0.00000 -28.53189 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.60013 -11.70568 -8.61621 -0.00000 0.00000 0.49809 ------------------------------------------------------------------------------------- Total -5.34202 -7.87565 -4.43745 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-0.053889 0.041712 -0.049821 9.25590 10.58118 9.20370 0.014848 0.027984 0.008280 9.25590 5.47442 9.20370 0.014848 -0.027984 0.008280 1.12329 9.88902 9.03395 -0.069357 0.025442 -0.025031 1.12329 6.16658 9.03395 -0.069357 -0.025442 -0.025031 7.31318 2.14108 1.75706 -0.026006 -0.117803 0.004287 7.31318 13.91452 1.75706 -0.026006 0.117803 0.004287 6.87617 3.66581 1.46894 0.022385 0.041080 -0.030795 6.87617 12.38979 1.46894 0.022385 -0.041080 -0.030795 5.90883 0.00000 3.80684 -0.028581 0.000000 0.076207 0.99178 0.00000 12.03051 0.121615 0.000000 -0.193325 4.57271 0.00000 4.64191 0.091246 0.000000 0.023728 2.52454 0.00000 11.71156 -0.048121 0.000000 -0.006686 ----------------------------------------------------------------------------------- total drift: 0.135160 0.000000 -0.171102 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0835405420 eV energy without entropy= -680.0835405420 energy(sigma->0) = -680.08354054 d Force =-0.6306101E-03[-0.319E-02, 0.193E-02] d Energy =-0.4287771E-03-0.202E-03 d Force = 0.2719080E+02[ 0.272E+02, 0.272E+02] d Ewald = 0.2719079E+02 0.916E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2715712E-02 (-0.1359509E+00) number of electron 560.0000013 magnetization augmentation part 34.9297921 magnetization free energy = -0.670500326547E+03 energy without entropy= -0.670500326547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3036553E-02 (-0.3488764E-02) number of electron 560.0000013 magnetization augmentation part 34.9289956 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8647 0.8647 free energy = -0.670503363100E+03 energy without entropy= -0.670503363100E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1689405E-03 (-0.8268851E-04) number of electron 560.0000013 magnetization augmentation part 34.9292056 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2979 1.1094 1.4864 free energy = -0.670503194160E+03 energy without entropy= -0.670503194160E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 97( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5011900E-04 (-0.6914189E-04) number of electron 560.0000013 magnetization augmentation part 34.9292056 magnetization free energy = -0.670503144041E+03 energy without entropy= -0.670503144041E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1873 2 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9.36615 -0.025023 0.016376 0.013093 5.97331 14.12387 9.30699 -0.039412 -0.027875 -0.036370 5.97331 1.93173 9.30699 -0.039412 0.027875 -0.036370 9.25624 10.57868 9.20398 0.023263 0.026751 -0.002735 9.25624 5.47692 9.20398 0.023263 -0.026751 -0.002735 1.12435 9.88948 9.03389 -0.048010 0.008648 -0.014070 1.12435 6.16612 9.03389 -0.048010 -0.008648 -0.014070 7.31675 2.13844 1.75817 -0.025064 -0.077733 0.009225 7.31675 13.91716 1.75817 -0.025064 0.077733 0.009225 6.87888 3.66324 1.46623 0.020408 0.039630 -0.030901 6.87888 12.39236 1.46623 0.020408 -0.039630 -0.030901 5.90910 0.00000 3.80685 -0.028734 0.000000 0.065026 0.99715 0.00000 12.02767 0.035118 0.000000 -0.092789 4.57216 0.00000 4.64067 0.065162 0.000000 0.018876 2.52832 0.00000 11.70740 -0.046394 0.000000 0.000901 ----------------------------------------------------------------------------------- total drift: 0.150316 0.000000 -0.164689 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0845501464 eV energy without entropy= -680.0845501464 energy(sigma->0) = -680.08455015 d Force = 0.5947713E-03[-0.799E-03, 0.199E-02] d Energy = 0.1009604E-02-0.415E-03 d Force =-0.1694376E+02[-0.169E+02,-0.169E+02] d Ewald =-0.1694376E+02-0.442E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2525038E-02 (-0.1810811E+00) number of electron 560.0000029 magnetization augmentation part 34.9300088 magnetization free energy = -0.670505719198E+03 energy without entropy= -0.670505719198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4090879E-02 (-0.4589211E-02) number of electron 560.0000029 magnetization augmentation part 34.9296263 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9444 0.9444 free energy = -0.670509810077E+03 energy without entropy= -0.670509810077E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2819013E-03 (-0.9880753E-04) number of electron 560.0000030 magnetization augmentation part 34.9293464 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4242 1.0506 1.7977 free energy = -0.670509528176E+03 energy without entropy= -0.670509528176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 98( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7618817E-04 (-0.8417471E-04) number of electron 560.0000030 magnetization augmentation part 34.9293464 magnetization free energy = -0.670509451988E+03 energy without entropy= -0.670509451988E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1901 2 -40.0437 3 -39.6229 4 -39.6229 5 -39.9105 6 -40.5453 7 -40.5700 8 -40.5700 9 -44.2195 10 -44.2195 11 -42.3195 12 -42.3195 13 -42.3379 14 -42.4826 15 -42.2917 16 -42.2917 17 -99.0856 18 -99.0856 19 -98.8686 20 -98.8686 21 -97.0741 22 -97.0741 23 -97.1146 24 -97.1146 25 -98.3245 26 -98.2530 27 -98.1708 28 -98.1708 29 -98.0265 30 -97.4772 31 -98.2134 32 -98.2134 33 -78.3593 34 -78.3593 35 -78.5444 36 -78.5444 37 -78.5486 38 -78.5486 39 -78.6856 40 -78.6856 41 -78.4796 42 -78.4796 43 -78.5491 44 -78.5491 45 -78.9544 46 -78.9544 47 -78.4132 48 -78.4132 49 -79.3579 50 -80.2273 51 -80.2273 52 -78.8630 53 -78.8630 54 -79.2691 55 -79.2691 56 -79.9949 57 -79.9949 58 -76.9089 59 -76.9089 60 -76.8781 61 -76.8781 62 -76.7919 63 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----------------------------------------------------------------------------------- 7.92685 8.02780 1.62074 0.004774 0.000000 0.014174 4.51817 8.02780 4.11534 -0.007703 0.000000 0.000476 5.67412 13.09229 4.43656 0.005445 0.025425 0.004953 5.67412 2.96331 4.43656 0.005445 -0.025425 0.004953 0.14388 0.00000 4.26737 -0.011553 0.000000 0.008247 3.53006 0.00000 1.39127 0.003804 0.000000 0.014258 2.88174 5.01347 2.17504 0.007375 -0.025683 -0.002438 2.88174 11.04213 2.17504 0.007375 0.025683 -0.002438 8.95451 12.19258 3.30574 -0.026015 0.063037 0.044831 8.95451 3.86302 3.30574 -0.026015 -0.063037 0.044831 1.31328 12.12464 8.01325 -0.003952 -0.003135 0.004069 1.31328 3.93096 8.01325 -0.003952 0.003135 0.004069 8.38494 0.00000 8.30813 -0.002957 0.000000 -0.054687 3.47922 8.02780 8.00738 0.032867 0.000000 -0.009472 6.07032 11.90019 8.22729 -0.021636 0.009904 0.018627 6.07032 4.15541 8.22729 -0.021636 -0.009904 0.018627 8.50607 13.36541 6.16556 0.003604 0.027794 0.000539 8.50607 2.69019 6.16556 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-0.029534 0.47566 2.17723 1.55995 -0.023956 -0.011251 0.004747 0.47566 13.87837 1.55995 -0.023956 0.011251 0.004747 4.45574 13.50361 9.36536 -0.001947 -0.009960 -0.003363 4.45574 2.55199 9.36536 -0.001947 0.009960 -0.003363 5.97189 14.12352 9.30781 -0.013152 -0.017074 -0.016688 5.97189 1.93208 9.30781 -0.013152 0.017074 -0.016688 9.25618 10.58154 9.20366 0.020570 0.026087 0.001880 9.25618 5.47406 9.20366 0.020570 -0.026087 0.001880 1.12269 9.88911 9.03378 -0.040001 0.010153 -0.006707 1.12269 6.16649 9.03378 -0.040001 -0.010153 -0.006707 7.31283 2.14017 1.75716 -0.013369 -0.044702 0.019892 7.31283 13.91543 1.75716 -0.013369 0.044702 0.019892 6.87638 3.66632 1.46860 0.010672 0.051106 -0.041412 6.87638 12.38928 1.46860 0.010672 -0.051106 -0.041412 5.90847 0.00000 3.80763 -0.017151 0.000000 0.036907 0.99214 0.00000 12.02942 0.030158 0.000000 -0.084919 4.57351 0.00000 4.64216 0.018894 0.000000 0.013052 2.52393 0.00000 11.71163 -0.056640 0.000000 -0.008177 ----------------------------------------------------------------------------------- total drift: -0.005779 0.000000 -0.143187 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0897619393 eV energy without entropy= -680.0897619393 energy(sigma->0) = -680.08976194 d Force = 0.5201020E-02[ 0.292E-02, 0.748E-02] d Energy = 0.5211793E-02-0.108E-04 d Force = 0.1389078E+02[ 0.139E+02, 0.139E+02] d Ewald = 0.1389077E+02 0.579E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005212 1 .order -0.005201 -0.007480 -0.002922 (g-gl).g = 0.224E-01 g.g = 0.265E-01 gl.gl = 0.212E-01 g(Force) = 0.265E-01 g(Stress)= 0.000E+00 ortho = 0.304E-02 gamma = 1.05640 trial = 0.25210 opt step = 0.41371 (harmonic = 0.41371) maximal distance =0.00764734 next E = -680.090688 (d E = -0.00614) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8643422E-03 (-0.7496539E-01) number of electron 560.0000041 magnetization augmentation part 34.9293076 magnetization free energy = -0.670510392518E+03 energy without entropy= -0.670510392518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1688651E-02 (-0.1971824E-02) number of electron 560.0000041 magnetization augmentation part 34.9291521 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9608 0.9608 free energy = -0.670512081169E+03 energy without entropy= -0.670512081169E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1193072E-03 (-0.4885792E-04) number of electron 560.0000041 magnetization augmentation part 34.9290659 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4069 1.0260 1.7877 free energy = -0.670511961861E+03 energy without entropy= -0.670511961861E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 99( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2199475E-04 (-0.4066135E-04) number of electron 560.0000041 magnetization augmentation part 34.9290659 magnetization free energy = -0.670511939867E+03 energy without entropy= -0.670511939867E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1929 2 -40.0468 3 -39.6203 4 -39.6203 5 -39.9082 6 -40.5439 7 -40.5739 8 -40.5739 9 -44.2174 10 -44.2174 11 -42.3142 12 -42.3142 13 -42.3285 14 -42.4844 15 -42.2884 16 -42.2884 17 -99.0827 18 -99.0827 19 -98.8692 20 -98.8692 21 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3.4009 0.00000 327 3.4685 0.00000 328 3.4811 0.00000 329 3.5374 0.00000 330 3.5560 0.00000 331 3.5958 0.00000 332 3.6234 0.00000 333 3.6338 0.00000 334 3.6507 0.00000 335 3.6975 0.00000 336 3.7120 0.00000 337 3.7159 0.00000 338 3.7424 0.00000 339 3.7714 0.00000 340 3.8081 0.00000 341 3.8408 0.00000 342 3.8847 0.00000 343 3.9237 0.00000 344 3.9823 0.00000 345 4.0027 0.00000 346 4.0260 0.00000 347 4.0272 0.00000 348 4.0487 0.00000 349 4.0782 0.00000 350 4.1119 0.00000 351 4.1288 0.00000 352 4.1296 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8917 2.00000 2 -33.2957 2.00000 3 -33.2956 2.00000 4 -33.2603 2.00000 5 -32.7715 2.00000 6 -32.6240 2.00000 7 -32.3626 2.00000 8 -32.3623 2.00000 9 -27.4761 2.00000 10 -27.4694 2.00000 11 -27.2162 2.00000 12 -27.2106 2.00000 13 -25.4901 2.00000 14 -25.4831 2.00000 15 -25.4206 2.00000 16 -25.4155 2.00000 17 -25.0096 2.00000 18 -25.0079 2.00000 19 -24.7685 2.00000 20 -24.7665 2.00000 21 -24.7419 2.00000 22 -24.7379 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9.03370 -0.035123 0.011602 -0.001978 1.12163 6.16672 9.03370 -0.035123 -0.011602 -0.001978 7.31032 2.14128 1.75651 -0.007417 -0.024338 0.026592 7.31032 13.91432 1.75651 -0.007417 0.024338 0.026592 6.87478 3.66830 1.47012 0.003809 0.057952 -0.047610 6.87478 12.38730 1.47012 0.003809 -0.057952 -0.047610 5.90807 0.00000 3.80812 -0.009856 0.000000 0.018604 0.98892 0.00000 12.03054 0.026479 0.000000 -0.080508 4.57438 0.00000 4.64311 -0.011499 0.000000 0.009067 2.52112 0.00000 11.71434 -0.064136 0.000000 -0.012127 ----------------------------------------------------------------------------------- total drift: -0.062665 0.000000 -0.089140 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0915386943 eV energy without entropy= -680.0915386943 energy(sigma->0) = -680.09153869 d Force = 0.1339564E-02[ 0.806E-03, 0.187E-02] d Energy = 0.1776755E-02-0.437E-03 d Force = 0.8900320E+01[ 0.890E+01, 0.890E+01] d Ewald = 0.8900318E+01 0.163E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5189529E-02 (-0.2986772E+00) number of electron 560.0000064 magnetization augmentation part 34.9294305 magnetization free energy = -0.670506772333E+03 energy without entropy= -0.670506772333E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.6737112E-02 (-0.7715673E-02) number of electron 560.0000064 magnetization augmentation part 34.9291861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9474 0.9474 free energy = -0.670513509445E+03 energy without entropy= -0.670513509445E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4731100E-03 (-0.1788610E-03) number of electron 560.0000064 magnetization augmentation part 34.9287789 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4155 1.0384 1.7926 free energy = -0.670513036335E+03 energy without entropy= -0.670513036335E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1055345E-03 (-0.1564250E-03) number of electron 560.0000064 magnetization augmentation part 34.9284492 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3185 2.0511 0.9522 0.9522 free energy = -0.670512930801E+03 energy without entropy= -0.670512930801E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 100( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1023112E-04 (-0.2905157E-04) number of electron 560.0000064 magnetization augmentation part 34.9284492 magnetization free energy = -0.670512920569E+03 energy without entropy= -0.670512920569E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1985 2 -40.0522 3 -39.6154 4 -39.6154 5 -39.9040 6 -40.5411 7 -40.5811 8 -40.5811 9 -44.2135 10 -44.2135 11 -42.3048 12 -42.3048 13 -42.3106 14 -42.4878 15 -42.2825 16 -42.2825 17 -99.0780 18 -99.0780 19 -98.8709 20 -98.8709 21 -97.0688 22 -97.0688 23 -97.1067 24 -97.1067 25 -98.3311 26 -98.2520 27 -98.1700 28 -98.1700 29 -98.0195 30 -97.4834 31 -98.2187 32 -98.2187 33 -78.3252 34 -78.3252 35 -78.5330 36 -78.5330 37 -78.5500 38 -78.5500 39 -78.6589 40 -78.6589 41 -78.4916 42 -78.4916 43 -78.5464 44 -78.5464 45 -78.9569 46 -78.9569 47 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5.90727 0.00000 3.80911 0.002688 0.000000 -0.016886 0.98249 0.00000 12.03278 0.017509 0.000000 -0.070679 4.57611 0.00000 4.64501 -0.074372 0.000000 0.002386 2.51548 0.00000 11.71976 -0.081028 0.000000 -0.019664 ----------------------------------------------------------------------------------- total drift: 0.080506 0.000000 -0.129470 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0910768654 eV energy without entropy= -680.0910768654 energy(sigma->0) = -680.09107687 d Force =-0.6410278E-03[-0.289E-02, 0.161E-02] d Energy =-0.4618288E-03-0.179E-03 d Force = 0.1779174E+02[ 0.178E+02, 0.178E+02] d Ewald = 0.1779174E+02 0.937E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2492630E-02 (-0.1231204E+00) number of electron 560.0000049 magnetization augmentation part 34.9284333 magnetization free energy = -0.670510438171E+03 energy without entropy= -0.670510438171E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2736332E-02 (-0.3113909E-02) number of electron 560.0000049 magnetization augmentation part 34.9288303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9333 0.9333 free energy = -0.670513174503E+03 energy without entropy= -0.670513174503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1893923E-03 (-0.7121420E-04) number of electron 560.0000049 magnetization augmentation part 34.9287040 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4006 1.0586 1.7426 free energy = -0.670512985111E+03 energy without entropy= -0.670512985111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 101( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4555897E-04 (-0.6074795E-04) number of electron 560.0000049 magnetization augmentation part 34.9287040 magnetization free energy = -0.670512939552E+03 energy without entropy= -0.670512939552E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1966 2 -40.0515 3 -39.6166 4 -39.6166 5 -39.9042 6 -40.5415 7 -40.5787 8 -40.5787 9 -44.2145 10 -44.2145 11 -42.3074 12 -42.3074 13 -42.3176 14 -42.4856 15 -42.2836 16 -42.2836 17 -99.0767 18 -99.0767 19 -98.8683 20 -98.8683 21 -97.0680 22 -97.0680 23 -97.1106 24 -97.1106 25 -98.3297 26 -98.2521 27 -98.1688 28 -98.1688 29 -98.0202 30 -97.4801 31 -98.2175 32 -98.2175 33 -78.3440 34 -78.3440 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12.38588 1.47121 -0.002912 -0.062513 -0.050439 5.90778 0.00000 3.80848 -0.005621 0.000000 0.005830 0.98662 0.00000 12.03134 0.020630 0.000000 -0.075380 4.57500 0.00000 4.64379 -0.034347 0.000000 0.007227 2.51910 0.00000 11.71628 -0.070980 0.000000 -0.012422 ----------------------------------------------------------------------------------- total drift: 0.042703 0.000000 -0.126804 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0920254234 eV energy without entropy= -680.0920254234 energy(sigma->0) = -680.09202542 d Force = 0.5241801E-03[-0.811E-03, 0.186E-02] d Energy = 0.9485580E-03-0.424E-03 d Force =-0.1142519E+02[-0.114E+02,-0.114E+02] d Ewald =-0.1142519E+02-0.369E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1420306E-02 (-0.2399280E+00) number of electron 560.0000068 magnetization augmentation part 34.9335687 magnetization free energy = -0.670514405416E+03 energy without entropy= -0.670514405416E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5138019E-02 (-0.5894717E-02) number of electron 560.0000068 magnetization augmentation part 34.9330833 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8516 0.8516 free energy = -0.670519543435E+03 energy without entropy= -0.670519543435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3133755E-03 (-0.1343795E-03) number of electron 560.0000068 magnetization augmentation part 34.9330388 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2876 1.1387 1.4366 free energy = -0.670519230059E+03 energy without entropy= -0.670519230059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1438835E-03 (-0.1044643E-03) number of electron 560.0000068 magnetization augmentation part 34.9332258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2612 1.9060 1.0206 0.8570 free energy = -0.670519086176E+03 energy without entropy= -0.670519086176E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 102( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.8837698E-05 (-0.1894775E-04) number of electron 560.0000068 magnetization augmentation part 34.9332258 magnetization free energy = -0.670519077338E+03 energy without entropy= -0.670519077338E+03 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----------------------------------------------------------------------------------- 7.92833 8.02780 1.61875 -0.001710 0.000000 0.015298 4.51544 8.02780 4.11715 -0.007295 0.000000 -0.008790 5.67253 13.09487 4.43974 0.007113 0.031064 0.003710 5.67253 2.96073 4.43974 0.007113 -0.031064 0.003710 0.14347 0.00000 4.26497 -0.013150 0.000000 0.014769 3.52546 0.00000 1.38776 0.000160 0.000000 0.007576 2.88442 5.00767 2.17451 -0.000230 -0.022227 0.003093 2.88442 11.04793 2.17451 -0.000230 0.022227 0.003093 8.95045 12.19451 3.30324 -0.016159 0.030386 0.035182 8.95045 3.86109 3.30324 -0.016159 -0.030386 0.035182 1.31698 12.12499 8.01290 -0.006439 -0.008054 -0.007785 1.31698 3.93061 8.01290 -0.006439 0.008054 -0.007785 8.38587 0.00000 8.30730 -0.005736 0.000000 -0.063093 3.48151 8.02780 8.00781 0.013600 0.000000 -0.003787 6.07310 11.89769 8.22815 -0.018860 0.011757 0.014000 6.07310 4.15791 8.22815 -0.018860 -0.011757 0.014000 8.50783 13.36530 6.16518 0.043404 0.025564 0.001365 8.50783 2.69030 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-0.011948 -0.014707 0.47230 2.17345 1.55787 -0.023632 -0.015737 0.005605 0.47230 13.88215 1.55787 -0.023632 0.015737 0.005605 4.45441 13.49842 9.36337 0.021354 -0.002909 -0.016178 4.45441 2.55718 9.36337 0.021354 0.002909 -0.016178 5.96897 14.12266 9.30969 0.027361 -0.002533 0.020651 5.96897 1.93294 9.30969 0.027361 0.002533 0.020651 9.25624 10.58816 9.20304 0.025924 0.020968 -0.004837 9.25624 5.46744 9.20304 0.025924 -0.020968 -0.004837 1.11861 9.88849 9.03355 -0.004708 0.000780 0.022815 1.11861 6.16711 9.03355 -0.004708 -0.000780 0.022815 7.30418 2.14382 1.75538 -0.003640 0.005901 0.034966 7.30418 13.91178 1.75538 -0.003640 -0.005901 0.034966 6.87086 3.67393 1.47312 0.006102 0.047467 -0.042332 6.87086 12.38167 1.47312 0.006102 -0.047467 -0.042332 5.90702 0.00000 3.80940 0.006286 0.000000 -0.024063 0.98143 0.00000 12.03222 -0.073665 0.000000 0.038813 4.57601 0.00000 4.64550 -0.058909 0.000000 0.003886 2.51335 0.00000 11.72073 -0.066319 0.000000 -0.004988 ----------------------------------------------------------------------------------- total drift: 0.050344 0.000000 -0.146655 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0976605048 eV energy without entropy= -680.0976605048 energy(sigma->0) = -680.09766050 d Force = 0.6050090E-02[ 0.359E-02, 0.851E-02] d Energy = 0.5635081E-02 0.415E-03 d Force = 0.1134799E+02[ 0.114E+02, 0.113E+02] d Ewald = 0.1134799E+02 0.445E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005635 1 .order -0.006050 -0.008507 -0.003593 (g-gl).g = 0.259E-01 g.g = 0.265E-01 gl.gl = 0.265E-01 g(Force) = 0.265E-01 g(Stress)= 0.000E+00 ortho = 0.390E-02 gamma = 0.97984 trial = 0.28069 opt step = 0.48591 (harmonic = 0.48591) maximal distance =0.00890118 next E = -680.099389 (d E = -0.00736) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6246424E-03 (-0.1284151E+00) number of electron 560.0000082 magnetization augmentation part 34.9366998 magnetization free energy = -0.670518461533E+03 energy without entropy= -0.670518461533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2773379E-02 (-0.3225781E-02) number of electron 560.0000082 magnetization augmentation part 34.9363497 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8631 0.8631 free energy = -0.670521234912E+03 energy without entropy= -0.670521234912E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1706332E-03 (-0.7545052E-04) number of electron 560.0000082 magnetization augmentation part 34.9364094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2932 1.1058 1.4805 free energy = -0.670521064279E+03 energy without entropy= -0.670521064279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 103( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6946844E-04 (-0.6070839E-04) number of electron 560.0000082 magnetization augmentation part 34.9364094 magnetization free energy = -0.670520994811E+03 energy without entropy= -0.670520994811E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1964 2 -40.0387 3 -39.6111 4 -39.6111 5 -39.9133 6 -40.5352 7 -40.5767 8 -40.5767 9 -44.2093 10 -44.2093 11 -42.3151 12 -42.3151 13 -42.3388 14 -42.4934 15 -42.2937 16 -42.2937 17 -99.0839 18 -99.0839 19 -98.8721 20 -98.8721 21 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9.03347 0.016282 -0.008334 0.037661 1.11696 6.16728 9.03347 0.016282 0.008334 0.037661 7.30100 2.14510 1.75490 -0.002382 0.017603 0.036666 7.30100 13.91050 1.75490 -0.002382 -0.017603 0.036666 6.86884 3.67701 1.47451 0.012836 0.036217 -0.036626 6.86884 12.37859 1.47451 0.012836 -0.036217 -0.036626 5.90647 0.00000 3.81007 0.015426 0.000000 -0.046684 0.97764 0.00000 12.03287 -0.146100 0.000000 0.124781 4.57674 0.00000 4.64676 -0.076319 0.000000 0.001433 2.50914 0.00000 11.72398 -0.062673 0.000000 0.000638 ----------------------------------------------------------------------------------- total drift: 0.018606 0.000000 -0.118102 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.0991979384 eV energy without entropy= -680.0991979384 energy(sigma->0) = -680.09919794 d Force = 0.1283615E-02[-0.597E-04, 0.263E-02] d Energy = 0.1537434E-02-0.254E-03 d Force = 0.8302056E+01[ 0.830E+01, 0.830E+01] d Ewald = 0.8302053E+01 0.231E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1617782E-02 (-0.1496875E+00) number of electron 560.0000093 magnetization augmentation part 34.9391905 magnetization free energy = -0.670522682061E+03 energy without entropy= -0.670522682061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.3339689E-02 (-0.3912650E-02) number of electron 560.0000093 magnetization augmentation part 34.9381077 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9684 0.9684 free energy = -0.670526021750E+03 energy without entropy= -0.670526021750E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2306255E-03 (-0.9769411E-04) number of electron 560.0000093 magnetization augmentation part 34.9388023 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4274 1.0644 1.7904 free energy = -0.670525791125E+03 energy without entropy= -0.670525791125E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 104( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4018402E-04 (-0.7814459E-04) number of electron 560.0000093 magnetization augmentation part 34.9388023 magnetization free energy = -0.670525750941E+03 energy without entropy= -0.670525750941E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1951 2 -40.0289 3 -39.6078 4 -39.6078 5 -39.9177 6 -40.5309 7 -40.5737 8 -40.5737 9 -44.2061 10 -44.2061 11 -42.3200 12 -42.3200 13 -42.3457 14 -42.4892 15 -42.2943 16 -42.2943 17 -99.0830 18 -99.0830 19 -98.8682 20 -98.8682 21 -97.0783 22 -97.0783 23 -97.1153 24 -97.1153 25 -98.3107 26 -98.2433 27 -98.1606 28 -98.1606 29 -98.0090 30 -97.4832 31 -98.2205 32 -98.2205 33 -78.3746 34 -78.3746 35 -78.5379 36 -78.5379 37 -78.5374 38 -78.5374 39 -78.7058 40 -78.7058 41 -78.4846 42 -78.4846 43 -78.5482 44 -78.5482 45 -78.9590 46 -78.9590 47 -78.3935 48 -78.3935 49 -79.3589 50 -80.2136 51 -80.2136 52 -78.8757 53 -78.8757 54 -79.2698 55 -79.2698 56 -79.9846 57 -79.9846 58 -76.9197 59 -76.9197 60 -76.8716 61 -76.8716 62 -76.7980 63 -76.7980 64 -76.9957 65 -76.9957 66 -77.0732 67 -77.0732 68 -76.8404 69 -76.8404 70 -76.1616 71 -76.1616 72 -76.1961 73 -76.1961 74 -78.6650 75 -78.5743 76 -78.0727 77 -80.2344 78 -80.2344 79 -78.2646 80 -78.2646 81 -78.3483 82 -78.3483 83 -80.3681 84 -80.3681 85 -79.4394 86 -78.1353 87 -43.4775 88 -43.0937 89 -43.3171 90 -43.3171 91 -43.4000 92 -43.4000 93 -42.7464 94 -42.7464 95 -42.4005 96 -42.4005 97 -43.0390 98 -43.0390 99 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0.008158 -0.000324 0.024592 1.11549 6.16758 9.03398 0.008158 0.000324 0.024592 7.29764 2.14670 1.75496 -0.017239 -0.022243 0.018761 7.29764 13.90890 1.75496 -0.017239 0.022243 0.018761 6.86692 3.68079 1.47540 0.027793 0.006204 -0.022693 6.86692 12.37481 1.47540 0.027793 -0.006204 -0.022693 5.90613 0.00000 3.81005 0.005783 0.000000 -0.009775 0.97140 0.00000 12.03548 -0.048892 0.000000 0.012903 4.57633 0.00000 4.64809 -0.016000 0.000000 0.009853 2.50377 0.00000 11.72738 -0.001473 0.000000 0.026706 ----------------------------------------------------------------------------------- total drift: 0.007973 0.000000 -0.028273 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1033714557 eV energy without entropy= -680.1033714557 energy(sigma->0) = -680.10337146 d Force = 0.3686026E-02[ 0.130E-02, 0.607E-02] d Energy = 0.4173517E-02-0.487E-03 d Force = 0.5464035E+01[ 0.546E+01, 0.547E+01] d Ewald = 0.5464038E+01-0.307E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004174 1 .order -0.003686 -0.006070 -0.001302 (g-gl).g = 0.176E-01 g.g = 0.191E-01 gl.gl = 0.265E-01 g(Force) = 0.191E-01 g(Stress)= 0.000E+00 ortho =-0.291E-03 gamma = 0.66609 trial = 0.32174 opt step = 0.37308 (harmonic = 0.40961) maximal distance =0.00464518 next E = -680.103477 (d E = -0.00428) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2054859E-03 (-0.3907862E-02) number of electron 560.0000095 magnetization augmentation part 34.9394192 magnetization free energy = -0.670525996611E+03 energy without entropy= -0.670525996611E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.9357846E-04 (-0.1195244E-03) number of electron 560.0000095 magnetization augmentation part 34.9391423 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9756 0.9756 free energy = -0.670526090189E+03 energy without entropy= -0.670526090189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 105( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.9200427E-05 (-0.3556451E-05) number of electron 560.0000095 magnetization augmentation part 34.9391423 magnetization free energy = -0.670526080989E+03 energy without entropy= -0.670526080989E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1942 2 -40.0257 3 -39.6066 4 -39.6066 5 -39.9187 6 -40.5294 7 -40.5722 8 -40.5722 9 -44.2048 10 -44.2048 11 -42.3212 12 -42.3212 13 -42.3472 14 -42.4883 15 -42.2944 16 -42.2944 17 -99.0850 18 -99.0850 19 -98.8675 20 -98.8675 21 -97.0798 22 -97.0798 23 -97.1154 24 -97.1154 25 -98.3078 26 -98.2415 27 -98.1594 28 -98.1594 29 -98.0074 30 -97.4832 31 -98.2201 32 -98.2201 33 -78.3813 34 -78.3813 35 -78.5394 36 -78.5394 37 -78.5324 38 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-.779E+01 0.000E+00 -.340E+01 0.107E-02 0.543E-13 -.142E-02 ----------------------------------------------------------------------------------------------- 0.760E+02 0.158E-10 0.172E+03 0.158E-11 0.592E-12 -.426E-12 -.758E+02 0.000E+00 -.172E+03 -.149E+00 0.303E-11 0.369E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92946 8.02780 1.61761 -0.006661 0.000000 0.017161 4.51299 8.02780 4.11842 -0.014810 0.000000 -0.009665 5.67146 13.09785 4.44242 0.008604 0.033269 -0.001428 5.67146 2.95775 4.44242 0.008604 -0.033269 -0.001428 0.14276 0.00000 4.26343 -0.013222 0.000000 0.013873 3.52178 0.00000 1.38514 -0.000489 0.000000 0.001953 2.88654 5.00237 2.17417 -0.009369 -0.016027 0.009209 2.88654 11.05323 2.17417 -0.009369 0.016027 0.009209 8.94675 12.19685 3.30216 0.002495 -0.010446 0.008694 8.94675 3.85875 3.30216 0.002495 0.010446 0.008694 1.31984 12.12501 8.01241 -0.010832 -0.013913 -0.023829 1.31984 3.93059 8.01241 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-0.019955 6.86662 12.37421 1.47554 0.029212 -0.001178 -0.019955 5.90607 0.00000 3.81004 0.003839 0.000000 -0.003370 0.97041 0.00000 12.03590 -0.035152 0.000000 -0.003305 4.57626 0.00000 4.64830 -0.006474 0.000000 0.011991 2.50292 0.00000 11.72793 0.008475 0.000000 0.032369 ----------------------------------------------------------------------------------- total drift: 0.088873 0.000000 -0.069873 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1036075255 eV energy without entropy= -680.1036075255 energy(sigma->0) = -680.10360753 d Force = 0.2021143E-03[ 0.196E-03, 0.208E-03] d Energy = 0.2360698E-03-0.340E-04 d Force = 0.8717131E+00[ 0.872E+00, 0.872E+00] d Ewald = 0.8717131E+00-0.939E-08 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2958391E-04 (-0.1506794E-01) number of electron 560.0000098 magnetization augmentation part 34.9402835 magnetization free energy = -0.670526119773E+03 energy without entropy= -0.670526119773E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3168938E-03 (-0.3818250E-03) number of electron 560.0000098 magnetization augmentation part 34.9398612 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9946 0.9946 free energy = -0.670526436667E+03 energy without entropy= -0.670526436667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 106( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.2038141E-04 (-0.9037663E-05) number of electron 560.0000098 magnetization augmentation part 34.9398612 magnetization free energy = -0.670526416286E+03 energy without entropy= -0.670526416286E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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4.45394 2.56210 9.36096 -0.015081 0.009957 0.016047 5.96733 14.12180 9.31224 0.007669 -0.022293 0.007567 5.96733 1.93380 9.31224 0.007669 0.022293 0.007567 9.25727 10.59502 9.20223 0.012240 0.018072 -0.005620 9.25727 5.46058 9.20223 0.012240 -0.018072 -0.005620 1.11479 9.88788 9.03423 0.004017 0.003518 0.018470 1.11479 6.16772 9.03423 0.004017 -0.003518 0.018470 7.29603 2.14747 1.75499 -0.024868 -0.041943 0.010292 7.29603 13.90813 1.75499 -0.024868 0.041943 0.010292 6.86600 3.68260 1.47582 0.034690 -0.008650 -0.015611 6.86600 12.37300 1.47582 0.034690 0.008650 -0.015611 5.90597 0.00000 3.81004 0.001268 0.000000 0.008417 0.96842 0.00000 12.03673 -0.003618 0.000000 -0.038525 4.57613 0.00000 4.64873 0.013063 0.000000 0.014828 2.50120 0.00000 11.72901 0.030006 0.000000 0.040770 ----------------------------------------------------------------------------------- total drift: 0.033288 0.000000 -0.041190 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1037540161 eV energy without entropy= -680.1037540161 energy(sigma->0) = -680.10375402 d Force = 0.1657774E-03[-0.613E-04, 0.393E-03] d Energy = 0.1464905E-03 0.193E-04 d Force = 0.1743177E+01[ 0.174E+01, 0.174E+01] d Ewald = 0.1743178E+01-0.147E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2316058E-03 (-0.2011713E+00) number of electron 560.0000110 magnetization augmentation part 34.9377932 magnetization free energy = -0.670526668273E+03 energy without entropy= -0.670526668273E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4275863E-02 (-0.4825733E-02) number of electron 560.0000110 magnetization augmentation part 34.9376575 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9588 0.9588 free energy = -0.670530944136E+03 energy without entropy= -0.670530944136E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2859110E-03 (-0.1084111E-03) number of electron 560.0000110 magnetization augmentation part 34.9376004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4847 1.0443 1.9252 free energy = -0.670530658225E+03 energy without entropy= -0.670530658225E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 107( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6278742E-04 (-0.9015642E-04) number of electron 560.0000110 magnetization augmentation part 34.9376004 magnetization free energy = -0.670530595438E+03 energy without entropy= -0.670530595438E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1954 2 -40.0216 3 -39.6043 4 -39.6043 5 -39.9204 6 -40.5258 7 -40.5724 8 -40.5724 9 -44.2025 10 -44.2025 11 -42.3215 12 -42.3215 13 -42.3375 14 -42.4860 15 -42.2936 16 -42.2936 17 -99.0797 18 -99.0797 19 -98.8643 20 -98.8643 21 -97.0752 22 -97.0752 23 -97.1240 24 -97.1240 25 -98.3022 26 -98.2442 27 -98.1614 28 -98.1614 29 -98.0076 30 -97.4847 31 -98.2246 32 -98.2246 33 -78.3676 34 -78.3676 35 -78.5320 36 -78.5320 37 -78.5368 38 -78.5368 39 -78.6943 40 -78.6943 41 -78.4793 42 -78.4793 43 -78.5469 44 -78.5469 45 -78.9720 46 -78.9720 47 -78.3941 48 -78.3941 49 -79.3555 50 -80.2032 51 -80.2032 52 -78.8741 53 -78.8741 54 -79.2655 55 -79.2655 56 -79.9791 57 -79.9791 58 -76.9266 59 -76.9266 60 -76.8805 61 -76.8805 62 -76.7961 63 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2.00000 146 -9.3474 2.00000 147 -9.3046 2.00000 148 -9.2433 2.00000 149 -9.0813 2.00000 150 -9.0097 2.00000 151 -8.9067 2.00000 152 -8.8484 2.00000 153 -8.8461 2.00000 154 -8.7067 2.00000 155 -8.4475 2.00000 156 -8.4225 2.00000 157 -8.3025 2.00000 158 -8.2940 2.00000 159 -8.1650 2.00000 160 -8.0856 2.00000 161 -7.9650 2.00000 162 -7.9446 2.00000 163 -7.9116 2.00000 164 -7.8978 2.00000 165 -7.8709 2.00000 166 -7.7878 2.00000 167 -7.7659 2.00000 168 -7.7483 2.00000 169 -7.6876 2.00000 170 -7.5896 2.00000 171 -7.5607 2.00000 172 -7.5310 2.00000 173 -7.5244 2.00000 174 -7.4855 2.00000 175 -7.4743 2.00000 176 -7.4132 2.00000 177 -7.4076 2.00000 178 -7.3243 2.00000 179 -7.2537 2.00000 180 -7.2407 2.00000 181 -7.2208 2.00000 182 -7.1812 2.00000 183 -7.1611 2.00000 184 -7.1308 2.00000 185 -7.1164 2.00000 186 -7.0908 2.00000 187 -7.0568 2.00000 188 -6.9823 2.00000 189 -6.9580 2.00000 190 -6.9385 2.00000 191 -6.9214 2.00000 192 -6.8560 2.00000 193 -6.8547 2.00000 194 -6.8041 2.00000 195 -6.7531 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----------------------------------------------------------------------------------- 7.93002 8.02780 1.61731 -0.007829 0.000000 0.017476 4.51106 8.02780 4.11897 -0.013286 0.000000 -0.013745 5.67101 13.10062 4.44411 0.007972 0.033999 -0.000068 5.67101 2.95498 4.44411 0.007972 -0.033999 -0.000068 0.14200 0.00000 4.26283 -0.011905 0.000000 0.019629 3.51941 0.00000 1.38352 0.000023 0.000000 -0.001678 2.88769 4.99857 2.17417 -0.011526 -0.013636 0.011289 2.88769 11.05703 2.17417 -0.011526 0.013636 0.011289 8.94439 12.19819 3.30177 0.011220 -0.018159 -0.009795 8.94439 3.85741 3.30177 0.011220 0.018159 -0.009795 1.32138 12.12466 8.01151 -0.016537 -0.007208 -0.030304 1.32138 3.93094 8.01151 -0.016537 0.007208 -0.030304 8.38654 0.00000 8.30192 -0.003525 0.000000 -0.025376 3.48549 8.02780 8.00789 -0.002215 0.000000 -0.023670 6.07564 11.89499 8.23024 -0.010649 -0.004101 0.000931 6.07564 4.16061 8.23024 -0.010649 0.004101 0.000931 8.51070 13.36497 6.16410 0.001977 -0.003915 0.044002 8.51070 2.69063 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0.006409 0.46627 2.16715 1.55558 -0.013103 -0.016370 0.010813 0.46627 13.88845 1.55558 -0.013103 0.016370 0.010813 4.45361 13.49123 9.36013 0.006052 -0.002956 -0.001966 4.45361 2.56437 9.36013 0.006052 0.002956 -0.001966 5.96700 14.12106 9.31365 0.008521 -0.023683 0.002999 5.96700 1.93454 9.31365 0.008521 0.023683 0.002999 9.25813 10.59834 9.20171 -0.003221 0.019666 -0.001328 9.25813 5.45726 9.20171 -0.003221 -0.019666 -0.001328 1.11334 9.88763 9.03507 -0.015093 0.019493 -0.004268 1.11334 6.16797 9.03507 -0.015093 -0.019493 -0.004268 7.29215 2.14842 1.75523 -0.031866 -0.033038 0.001593 7.29215 13.90718 1.75523 -0.031866 0.033038 0.001593 6.86462 3.68635 1.47647 0.014488 -0.009036 -0.031719 6.86462 12.36925 1.47647 0.014488 0.009036 -0.031719 5.90564 0.00000 3.81016 -0.016253 0.000000 0.064408 0.96193 0.00000 12.03877 0.029144 0.000000 -0.085153 4.57592 0.00000 4.65035 0.036771 0.000000 0.020332 2.49618 0.00000 11.73322 -0.049437 0.000000 -0.003448 ----------------------------------------------------------------------------------- total drift: -0.036203 0.000000 0.007262 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1073922295 eV energy without entropy= -680.1073922295 energy(sigma->0) = -680.10739223 d Force = 0.3162740E-02[ 0.774E-03, 0.555E-02] d Energy = 0.3638213E-02-0.475E-03 d Force = 0.8288799E+01[ 0.829E+01, 0.829E+01] d Ewald = 0.8288798E+01 0.112E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003638 1 .order -0.003163 -0.005551 -0.000774 (g-gl).g = 0.180E-01 g.g = 0.163E-01 gl.gl = 0.191E-01 g(Force) = 0.163E-01 g(Stress)= 0.000E+00 ortho =-0.597E-03 gamma = 0.94178 trial = 0.35254 opt step = 0.38706 (harmonic = 0.40968) maximal distance =0.00511498 next E = -680.107431 (d E = -0.00368) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9109259E-04 (-0.2035831E-02) number of electron 560.0000111 magnetization augmentation part 34.9372798 magnetization free energy = -0.670530749318E+03 energy without entropy= -0.670530749318E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 108( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4547958E-04 (-0.6282345E-04) number of electron 560.0000111 magnetization augmentation part 34.9372798 magnetization free energy = -0.670530794797E+03 energy without entropy= -0.670530794797E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1958 2 -40.0221 3 -39.6043 4 -39.6043 5 -39.9204 6 -40.5258 7 -40.5728 8 -40.5728 9 -44.2023 10 -44.2023 11 -42.3211 12 -42.3211 13 -42.3353 14 -42.4863 15 -42.2934 16 -42.2934 17 -99.0811 18 -99.0811 19 -98.8648 20 -98.8648 21 -97.0755 22 -97.0755 23 -97.1217 24 -97.1217 25 -98.3019 26 -98.2443 27 -98.1611 28 -98.1611 29 -98.0074 30 -97.4852 31 -98.2254 32 -98.2254 33 -78.3707 34 -78.3707 35 -78.5350 36 -78.5350 37 -78.5344 38 -78.5344 39 -78.6908 40 -78.6908 41 -78.4820 42 -78.4820 43 -78.5400 44 -78.5400 45 -78.9718 46 -78.9718 47 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----------------------------------------------------------------------------------------------- 0.769E+02 0.538E-11 0.171E+03 0.952E-12 0.619E-13 0.796E-11 -.766E+02 0.000E+00 -.171E+03 -.238E+00 0.316E-10 -.221E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93005 8.02780 1.61729 -0.008547 0.000000 0.017596 4.51091 8.02780 4.11901 -0.014325 0.000000 -0.013573 5.67098 13.10084 4.44424 0.006034 0.033788 0.000388 5.67098 2.95476 4.44424 0.006034 -0.033788 0.000388 0.14194 0.00000 4.26279 -0.012799 0.000000 0.019773 3.51923 0.00000 1.38340 -0.000278 0.000000 -0.001407 2.88777 4.99828 2.17418 -0.012429 -0.013366 0.011562 2.88777 11.05732 2.17418 -0.012429 0.013366 0.011562 8.94422 12.19828 3.30175 0.010897 -0.018635 -0.010790 8.94422 3.85732 3.30175 0.010897 0.018635 -0.010790 1.32149 12.12463 8.01143 -0.018316 -0.005553 -0.029462 1.32149 3.93097 8.01143 -0.018316 0.005553 -0.029462 8.38654 0.00000 8.30169 -0.002979 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-0.032722 5.90560 0.00000 3.81017 -0.018581 0.000000 0.070164 0.96129 0.00000 12.03897 0.031263 0.000000 -0.089095 4.57590 0.00000 4.65051 0.039048 0.000000 0.021675 2.49569 0.00000 11.73363 -0.056117 0.000000 -0.006399 ----------------------------------------------------------------------------------- total drift: 0.064685 0.000000 -0.015048 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1075378180 eV energy without entropy= -680.1075378180 energy(sigma->0) = -680.10753782 d Force = 0.9861742E-04[ 0.121E-03, 0.758E-04] d Energy = 0.1455885E-03-0.470E-04 d Force = 0.8115397E+00[ 0.812E+00, 0.812E+00] d Ewald = 0.8115405E+00-0.829E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2024749E-03 (-0.7704039E-02) number of electron 560.0000113 magnetization augmentation part 34.9367055 magnetization free energy = -0.670530951792E+03 energy without entropy= -0.670530951792E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1557632E-03 (-0.1779499E-03) number of electron 560.0000113 magnetization augmentation part 34.9366961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0382 1.0382 free energy = -0.670531107556E+03 energy without entropy= -0.670531107556E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 109( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.1326550E-04 (-0.3868413E-05) number of electron 560.0000113 magnetization augmentation part 34.9366961 magnetization free energy = -0.670531094290E+03 energy without entropy= -0.670531094290E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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2.56503 9.35989 0.011301 0.000889 -0.006720 5.96691 14.12084 9.31406 0.009071 -0.023752 0.002074 5.96691 1.93476 9.31406 0.009071 0.023752 0.002074 9.25839 10.59931 9.20155 -0.007963 0.020148 -0.000563 9.25839 5.45629 9.20155 -0.007963 -0.020148 -0.000563 1.11291 9.88756 9.03531 -0.020962 0.024318 -0.010708 1.11291 6.16804 9.03531 -0.020962 -0.024318 -0.010708 7.29100 2.14869 1.75530 -0.035354 -0.031103 -0.001105 7.29100 13.90691 1.75530 -0.035354 0.031103 -0.001105 6.86421 3.68745 1.47666 0.007919 -0.009884 -0.035666 6.86421 12.36815 1.47666 0.007919 0.009884 -0.035666 5.90554 0.00000 3.81019 -0.021629 0.000000 0.081174 0.96002 0.00000 12.03937 0.037786 0.000000 -0.098207 4.57586 0.00000 4.65083 0.044024 0.000000 0.023124 2.49470 0.00000 11.73446 -0.070943 0.000000 -0.014702 ----------------------------------------------------------------------------------- total drift: 0.016757 0.000000 -0.020173 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1077293247 eV energy without entropy= -680.1077293247 energy(sigma->0) = -680.10772932 d Force = 0.1878843E-03[ 0.133E-03, 0.243E-03] d Energy = 0.1915067E-03-0.362E-05 d Force = 0.1623138E+01[ 0.162E+01, 0.162E+01] d Ewald = 0.1623138E+01-0.542E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1257419E-02 (-0.1156694E+00) number of electron 560.0000116 magnetization augmentation part 34.9343159 magnetization free energy = -0.670532364975E+03 energy without entropy= -0.670532364975E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2503613E-02 (-0.2852139E-02) number of electron 560.0000116 magnetization augmentation part 34.9355146 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9885 0.9885 free energy = -0.670534868588E+03 energy without entropy= -0.670534868588E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1905135E-03 (-0.7316158E-04) number of electron 560.0000116 magnetization augmentation part 34.9345304 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4436 1.0344 1.8528 free energy = -0.670534678075E+03 energy without entropy= -0.670534678075E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 110( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4798399E-04 (-0.4684671E-04) number of electron 560.0000116 magnetization augmentation part 34.9345304 magnetization free energy = -0.670534630091E+03 energy without entropy= -0.670534630091E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1984 2 -40.0253 3 -39.6049 4 -39.6049 5 -39.9219 6 -40.5263 7 -40.5752 8 -40.5752 9 -44.2031 10 -44.2031 11 -42.3190 12 -42.3190 13 -42.3340 14 -42.4873 15 -42.2952 16 -42.2952 17 -99.0864 18 -99.0864 19 -98.8661 20 -98.8661 21 -97.0751 22 -97.0751 23 -97.1191 24 -97.1191 25 -98.3052 26 -98.2451 27 -98.1674 28 -98.1674 29 -98.0099 30 -97.4876 31 -98.2254 32 -98.2254 33 -78.3558 34 -78.3558 35 -78.5345 36 -78.5345 37 -78.5403 38 -78.5403 39 -78.6946 40 -78.6946 41 -78.4826 42 -78.4826 43 -78.5472 44 -78.5472 45 -78.9765 46 -78.9765 47 -78.4021 48 -78.4021 49 -79.3550 50 -80.2057 51 -80.2057 52 -78.8669 53 -78.8669 54 -79.2661 55 -79.2661 56 -79.9829 57 -79.9829 58 -76.9224 59 -76.9224 60 -76.8830 61 -76.8830 62 -76.7938 63 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----------------------------------------------------------------------------------- 7.93025 8.02780 1.61747 -0.009185 0.000000 0.017619 4.50936 8.02780 4.11907 -0.009412 0.000000 -0.019128 5.67084 13.10334 4.44534 0.005154 0.029088 -0.001090 5.67084 2.95226 4.44534 0.005154 -0.029088 -0.001090 0.14119 0.00000 4.26283 -0.012625 0.000000 0.018868 3.51769 0.00000 1.38232 -0.001902 0.000000 -0.003227 2.88826 4.99557 2.17442 -0.009504 -0.012612 0.011271 2.88826 11.06003 2.17442 -0.009504 0.012612 0.011271 8.94293 12.19875 3.30127 0.008204 -0.014854 -0.012138 8.94293 3.85685 3.30127 0.008204 0.014854 -0.012138 1.32204 12.12429 8.01021 -0.007367 -0.001292 -0.019767 1.32204 3.93131 8.01021 -0.007367 0.001292 -0.019767 8.38654 0.00000 8.29934 0.001058 0.000000 -0.010768 3.48661 8.02780 8.00722 -0.007721 0.000000 -0.015554 6.07602 11.89419 8.23099 -0.008908 -0.010230 -0.004044 6.07602 4.16141 8.23099 -0.008908 0.010230 -0.004044 8.51108 13.36439 6.16464 0.023517 -0.006200 0.050228 8.51108 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0.009986 -0.019663 0.46408 2.16481 1.55527 -0.010736 -0.003078 0.016597 0.46408 13.89079 1.55527 -0.010736 0.003078 0.016597 4.45351 13.48909 9.35923 0.028350 0.005887 -0.018802 4.45351 2.56651 9.35923 0.028350 -0.005887 -0.018802 5.96686 14.11994 9.31501 0.020989 -0.014573 0.012757 5.96686 1.93566 9.31501 0.020989 0.014573 0.012757 9.25880 10.60181 9.20121 0.006025 0.012708 -0.018390 9.25880 5.45379 9.20121 0.006025 -0.012708 -0.018390 1.11160 9.88783 9.03566 0.000928 0.015129 -0.001609 1.11160 6.16777 9.03566 0.000928 -0.015129 -0.001609 7.28786 2.14874 1.75543 -0.027383 0.019708 0.008051 7.28786 13.90686 1.75543 -0.027383 -0.019708 0.008051 6.86346 3.68970 1.47643 -0.002157 -0.007039 -0.042881 6.86346 12.36590 1.47643 -0.002157 0.007039 -0.042881 5.90494 0.00000 3.81173 -0.009147 0.000000 0.035725 0.95651 0.00000 12.03892 -0.073727 0.000000 0.028289 4.57652 0.00000 4.65230 -0.017326 0.000000 0.012598 2.49018 0.00000 11.73691 -0.078166 0.000000 -0.015257 ----------------------------------------------------------------------------------- total drift: -0.113554 0.000000 -0.043839 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1115779167 eV energy without entropy= -680.1115779167 energy(sigma->0) = -680.11157792 d Force = 0.3598858E-02[ 0.126E-02, 0.594E-02] d Energy = 0.3848592E-02-0.250E-03 d Force = 0.9078663E+01[ 0.908E+01, 0.908E+01] d Ewald = 0.9078667E+01-0.368E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003849 1 .order -0.003599 -0.005941 -0.001257 (g-gl).g = 0.994E-02 g.g = 0.147E-01 gl.gl = 0.163E-01 g(Force) = 0.147E-01 g(Stress)= 0.000E+00 ortho = 0.193E-02 gamma = 0.60940 trial = 0.37325 opt step = 0.47344 (harmonic = 0.47344) maximal distance =0.00557684 next E = -680.111497 (d E = -0.00377) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2198471E-04 (-0.8481671E-02) number of electron 560.0000116 magnetization augmentation part 34.9336471 magnetization free energy = -0.670534700059E+03 energy without entropy= -0.670534700059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1853909E-03 (-0.2203452E-03) number of electron 560.0000116 magnetization augmentation part 34.9340938 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0420 1.0420 free energy = -0.670534885450E+03 energy without entropy= -0.670534885450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 111( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.1636951E-04 (-0.5516211E-05) number of electron 560.0000116 magnetization augmentation part 34.9340938 magnetization free energy = -0.670534869081E+03 energy without entropy= -0.670534869081E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130564 Edisp (eV): -9.57703 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 128091.43853126953.14203************ -0.00000 -0.00000 568.57290 Hartree136992.24142136663.59463************ 0.00000 -0.00000 358.14250 E(xc) -2504.88626 -2509.19232 -2506.60029 -0.00000 -0.00000 1.89790 Local ************************255716.68814 0.00000 -0.00000 -893.15081 n-local -681.12696 -690.88641 -680.86556 0.00000 -0.00000 -3.40791 augment 152.81194 169.49656 157.37999 -0.00000 -0.00000 -1.54815 Kinetic 10132.13207 10368.75069 10203.42936 -0.00000 0.00000 -29.70865 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.60810 -11.66766 -8.55121 -0.00000 0.00000 0.47845 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4.45351 2.56691 9.35906 0.031805 -0.007548 -0.021605 5.96685 14.11970 9.31526 0.023500 -0.012308 0.015687 5.96685 1.93590 9.31526 0.023500 0.012308 0.015687 9.25891 10.60248 9.20111 0.009128 0.010674 -0.023273 9.25891 5.45312 9.20111 0.009128 -0.010674 -0.023273 1.11125 9.88791 9.03575 0.006605 0.012794 0.000715 1.11125 6.16769 9.03575 0.006605 -0.012794 0.000715 7.28701 2.14876 1.75547 -0.026613 0.031778 0.010125 7.28701 13.90684 1.75547 -0.026613 -0.031778 0.010125 6.86326 3.69030 1.47637 -0.006070 -0.006440 -0.044745 6.86326 12.36530 1.47637 -0.006070 0.006440 -0.044745 5.90477 0.00000 3.81215 -0.006267 0.000000 0.023253 0.95557 0.00000 12.03880 -0.103052 0.000000 0.060921 4.57670 0.00000 4.65269 -0.034702 0.000000 0.010050 2.48897 0.00000 11.73756 -0.080791 0.000000 -0.014656 ----------------------------------------------------------------------------------- total drift: -0.068005 0.000000 -0.072146 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1118993048 eV energy without entropy= -680.1118993048 energy(sigma->0) = -680.11189930 d Force = 0.2705726E-03[ 0.204E-03, 0.337E-03] d Energy = 0.3213881E-03-0.508E-04 d Force = 0.2435960E+01[ 0.244E+01, 0.244E+01] d Ewald = 0.2435961E+01-0.163E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1164111E-02 (-0.9333253E-01) number of electron 560.0000114 magnetization augmentation part 34.9337604 magnetization free energy = -0.670536049561E+03 energy without entropy= -0.670536049561E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2050734E-02 (-0.2424062E-02) number of electron 560.0000114 magnetization augmentation part 34.9346562 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0316 1.0316 free energy = -0.670538100295E+03 energy without entropy= -0.670538100295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1694579E-03 (-0.7513806E-04) number of electron 560.0000114 magnetization augmentation part 34.9339583 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4400 1.0392 1.8407 free energy = -0.670537930837E+03 energy without entropy= -0.670537930837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 112( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4252230E-04 (-0.4395128E-04) number of electron 560.0000114 magnetization augmentation part 34.9339583 magnetization free energy = -0.670537888315E+03 energy without entropy= -0.670537888315E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1971 2 -40.0211 3 -39.6061 4 -39.6061 5 -39.9229 6 -40.5257 7 -40.5715 8 -40.5715 9 -44.2047 10 -44.2047 11 -42.3217 12 -42.3217 13 -42.3462 14 -42.4828 15 -42.2959 16 -42.2959 17 -99.0973 18 -99.0973 19 -98.8655 20 -98.8655 21 -97.0809 22 -97.0809 23 -97.1130 24 -97.1130 25 -98.3018 26 -98.2420 27 -98.1709 28 -98.1709 29 -98.0066 30 -97.4871 31 -98.2217 32 -98.2217 33 -78.3700 34 -78.3700 35 -78.5496 36 -78.5496 37 -78.5484 38 -78.5484 39 -78.7098 40 -78.7098 41 -78.4777 42 -78.4777 43 -78.5435 44 -78.5435 45 -78.9710 46 -78.9710 47 -78.3911 48 -78.3911 49 -79.3517 50 -80.2124 51 -80.2124 52 -78.8692 53 -78.8692 54 -79.2661 55 -79.2661 56 -79.9891 57 -79.9891 58 -76.9176 59 -76.9176 60 -76.8779 61 -76.8779 62 -76.7977 63 -76.7977 64 -76.9899 65 -76.9899 66 -77.0677 67 -77.0677 68 -76.8397 69 -76.8397 70 -76.1648 71 -76.1648 72 -76.2032 73 -76.2032 74 -78.6585 75 -78.5928 76 -78.0655 77 -80.2159 78 -80.2159 79 -78.2660 80 -78.2660 81 -78.3587 82 -78.3587 83 -80.3469 84 -80.3469 85 -79.4640 86 -78.1288 87 -43.4691 88 -43.0892 89 -43.3191 90 -43.3191 91 -43.4017 92 -43.4017 93 -42.7327 94 -42.7327 95 -42.3841 96 -42.3841 97 -43.0362 98 -43.0362 99 -42.9892 100 -42.9892 101 -43.6718 102 -43.6718 103 -42.6079 104 -42.6079 105 -42.4426 106 -42.6638 107 -42.2758 108 -41.0431 109 -42.5470 110 -42.3229 111 -43.1805 112 -43.1805 113 -43.4153 114 -43.4153 115 -41.8787 116 -41.8787 117 -41.4928 118 -41.4928 119 -41.8947 120 -41.8947 121 -41.4858 122 -41.4858 123 -43.6334 124 -43.6334 125 -43.8017 126 -43.8017 127 -42.8237 128 -41.9798 129 -43.3590 130 -42.2194 E-fermi : -2.5944 XC(G=0): -3.8939 alpha+bet : -3.0568 Fermi energy: -2.5944272776 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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300 2.1878 0.00000 301 2.2785 0.00000 302 2.3459 0.00000 303 2.3982 0.00000 304 2.3997 0.00000 305 2.5416 0.00000 306 2.6197 0.00000 307 2.6362 0.00000 308 2.7492 0.00000 309 2.7737 0.00000 310 2.8057 0.00000 311 2.8099 0.00000 312 2.8427 0.00000 313 2.8837 0.00000 314 2.9542 0.00000 315 2.9650 0.00000 316 3.0372 0.00000 317 3.0718 0.00000 318 3.1186 0.00000 319 3.1289 0.00000 320 3.1708 0.00000 321 3.2356 0.00000 322 3.2479 0.00000 323 3.3053 0.00000 324 3.3280 0.00000 325 3.3568 0.00000 326 3.4143 0.00000 327 3.4656 0.00000 328 3.4860 0.00000 329 3.5463 0.00000 330 3.5571 0.00000 331 3.6029 0.00000 332 3.6285 0.00000 333 3.6288 0.00000 334 3.6537 0.00000 335 3.6847 0.00000 336 3.7052 0.00000 337 3.7153 0.00000 338 3.7426 0.00000 339 3.7746 0.00000 340 3.8095 0.00000 341 3.8364 0.00000 342 3.8847 0.00000 343 3.9228 0.00000 344 3.9791 0.00000 345 4.0148 0.00000 346 4.0327 0.00000 347 4.0328 0.00000 348 4.0524 0.00000 349 4.0725 0.00000 350 4.1128 0.00000 351 4.1304 0.00000 352 4.1315 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8952 2.00000 2 -33.2928 2.00000 3 -33.2928 2.00000 4 -33.2426 2.00000 5 -32.7468 2.00000 6 -32.6385 2.00000 7 -32.3490 2.00000 8 -32.3487 2.00000 9 -27.5028 2.00000 10 -27.4961 2.00000 11 -27.2054 2.00000 12 -27.1998 2.00000 13 -25.4895 2.00000 14 -25.4824 2.00000 15 -25.4285 2.00000 16 -25.4234 2.00000 17 -24.9692 2.00000 18 -24.9672 2.00000 19 -24.7593 2.00000 20 -24.7571 2.00000 21 -24.7156 2.00000 22 -24.7120 2.00000 23 -24.5043 2.00000 24 -24.5021 2.00000 25 -24.1400 2.00000 26 -24.0637 2.00000 27 -23.9612 2.00000 28 -23.9431 2.00000 29 -23.6942 2.00000 30 -23.6641 2.00000 31 -23.3846 2.00000 32 -23.3810 2.00000 33 -23.3471 2.00000 34 -23.3320 2.00000 35 -23.3119 2.00000 36 -23.2668 2.00000 37 -23.1867 2.00000 38 -23.1775 2.00000 39 -23.1010 2.00000 40 -23.0569 2.00000 41 -23.0386 2.00000 42 -23.0362 2.00000 43 -22.9642 2.00000 44 -22.9445 2.00000 45 -22.9420 2.00000 46 -22.8837 2.00000 47 -22.8696 2.00000 48 -22.8644 2.00000 49 -22.8546 2.00000 50 -22.5747 2.00000 51 -21.3963 2.00000 52 -21.3834 2.00000 53 -21.3407 2.00000 54 -21.3358 2.00000 55 -21.3120 2.00000 56 -21.3054 2.00000 57 -21.2689 2.00000 58 -21.2430 2.00000 59 -21.2427 2.00000 60 -21.2261 2.00000 61 -21.2258 2.00000 62 -21.2114 2.00000 63 -17.9507 2.00000 64 -17.8793 2.00000 65 -17.8655 2.00000 66 -17.8425 2.00000 67 -17.8028 2.00000 68 -17.7944 2.00000 69 -17.6001 2.00000 70 -17.3581 2.00000 71 -17.3409 2.00000 72 -17.2465 2.00000 73 -17.1161 2.00000 74 -16.8412 2.00000 75 -16.8130 2.00000 76 -16.8008 2.00000 77 -16.7984 2.00000 78 -16.7690 2.00000 79 -16.7301 2.00000 80 -16.7227 2.00000 81 -16.7043 2.00000 82 -16.4998 2.00000 83 -16.2814 2.00000 84 -16.2471 2.00000 85 -16.2182 2.00000 86 -16.1611 2.00000 87 -16.1583 2.00000 88 -16.0649 2.00000 89 -15.9030 2.00000 90 -15.8923 2.00000 91 -15.8776 2.00000 92 -15.8702 2.00000 93 -15.8482 2.00000 94 -15.8444 2.00000 95 -13.4110 2.00000 96 -13.2648 2.00000 97 -13.1774 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2.00000 146 -9.3470 2.00000 147 -9.3011 2.00000 148 -9.2395 2.00000 149 -9.0814 2.00000 150 -9.0109 2.00000 151 -8.9038 2.00000 152 -8.8555 2.00000 153 -8.8470 2.00000 154 -8.6998 2.00000 155 -8.4455 2.00000 156 -8.4206 2.00000 157 -8.3015 2.00000 158 -8.2946 2.00000 159 -8.1690 2.00000 160 -8.0854 2.00000 161 -7.9679 2.00000 162 -7.9474 2.00000 163 -7.9103 2.00000 164 -7.8960 2.00000 165 -7.8750 2.00000 166 -7.7916 2.00000 167 -7.7635 2.00000 168 -7.7506 2.00000 169 -7.6913 2.00000 170 -7.5951 2.00000 171 -7.5665 2.00000 172 -7.5290 2.00000 173 -7.5249 2.00000 174 -7.4868 2.00000 175 -7.4736 2.00000 176 -7.4122 2.00000 177 -7.4093 2.00000 178 -7.3229 2.00000 179 -7.2529 2.00000 180 -7.2397 2.00000 181 -7.2196 2.00000 182 -7.1794 2.00000 183 -7.1616 2.00000 184 -7.1312 2.00000 185 -7.1138 2.00000 186 -7.0891 2.00000 187 -7.0576 2.00000 188 -6.9856 2.00000 189 -6.9627 2.00000 190 -6.9389 2.00000 191 -6.9222 2.00000 192 -6.8567 2.00000 193 -6.8532 2.00000 194 -6.8066 2.00000 195 -6.7552 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----------------------------------------------------------------------------------- 7.93019 8.02780 1.61805 -0.010936 0.000000 0.017274 4.50780 8.02780 4.11869 -0.013424 0.000000 -0.018697 5.67083 13.10610 4.44625 0.002679 0.027357 -0.002373 5.67083 2.94950 4.44625 0.002679 -0.027357 -0.002373 0.14026 0.00000 4.26328 -0.010448 0.000000 0.013302 3.51632 0.00000 1.38132 -0.007009 0.000000 -0.007080 2.88842 4.99300 2.17488 -0.009011 -0.009780 0.010097 2.88842 11.06260 2.17488 -0.009011 0.009780 0.010097 8.94203 12.19878 3.30058 0.001649 -0.004021 -0.007368 8.94203 3.85682 3.30058 0.001649 0.004021 -0.007368 1.32231 12.12398 8.00872 0.014009 -0.004131 -0.006018 1.32231 3.93162 8.00872 0.014009 0.004131 -0.006018 8.38665 0.00000 8.29715 0.007816 0.000000 0.000517 3.48723 8.02780 8.00632 -0.012460 0.000000 -0.000652 6.07606 11.89334 8.23145 -0.004444 -0.013093 0.003560 6.07606 4.16226 8.23145 -0.004444 0.013093 0.003560 8.51194 13.36387 6.16626 -0.023050 -0.021482 -0.013546 8.51194 2.69173 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0.002219 -0.026183 0.46217 2.16297 1.55546 -0.012010 0.004430 0.017854 0.46217 13.89263 1.55546 -0.012010 -0.004430 0.017854 4.45411 13.48763 9.35811 -0.001519 0.000689 0.004294 4.45411 2.56797 9.35811 -0.001519 -0.000689 0.004294 5.96726 14.11873 9.31633 0.009333 -0.017162 0.007399 5.96726 1.93687 9.31633 0.009333 0.017162 0.007399 9.25942 10.60473 9.20039 0.000015 0.010746 -0.018752 9.25942 5.45087 9.20039 0.000015 -0.010746 -0.018752 1.11030 9.88838 9.03605 0.022380 0.004427 0.008087 1.11030 6.16722 9.03605 0.022380 -0.004427 0.008087 7.28394 2.14940 1.75577 -0.027489 0.016430 0.005721 7.28394 13.90620 1.75577 -0.027489 -0.016430 0.005721 6.86253 3.69201 1.47534 0.019078 -0.034320 -0.019118 6.86253 12.36359 1.47534 0.019078 0.034320 -0.019118 5.90416 0.00000 3.81385 0.011401 0.000000 -0.038385 0.95075 0.00000 12.03959 -0.060833 0.000000 0.015882 4.57658 0.00000 4.65408 -0.043351 0.000000 0.003532 2.48374 0.00000 11.73929 0.034218 0.000000 0.039762 ----------------------------------------------------------------------------------- total drift: -0.011025 0.000000 -0.064547 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1153023564 eV energy without entropy= -680.1153023564 energy(sigma->0) = -680.11530236 d Force = 0.3239902E-02[ 0.124E-02, 0.524E-02] d Energy = 0.3403052E-02-0.163E-03 d Force = 0.8086300E+01[ 0.809E+01, 0.809E+01] d Ewald = 0.8086303E+01-0.353E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003403 1 .order -0.003240 -0.005240 -0.001240 (g-gl).g = 0.114E-01 g.g = 0.117E-01 gl.gl = 0.147E-01 g(Force) = 0.117E-01 g(Stress)= 0.000E+00 ortho = 0.203E-02 gamma = 0.77537 trial = 0.39329 opt step = 0.51519 (harmonic = 0.51519) maximal distance =0.00528617 next E = -680.115331 (d E = -0.00343) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2781775E-04 (-0.9098668E-02) number of electron 560.0000113 magnetization augmentation part 34.9338754 magnetization free energy = -0.670537903019E+03 energy without entropy= -0.670537903019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2031860E-03 (-0.2543798E-03) number of electron 560.0000113 magnetization augmentation part 34.9341914 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0558 1.0558 free energy = -0.670538106205E+03 energy without entropy= -0.670538106205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 113( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.2196067E-04 (-0.7280268E-05) number of electron 560.0000113 magnetization augmentation part 34.9341914 magnetization free energy = -0.670538084245E+03 energy without entropy= -0.670538084245E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130548 Edisp (eV): -9.57753 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 128076.14827126945.63552************ -0.00000 -0.00000 571.62113 Hartree136979.85845136655.68312************ 0.00000 -0.00000 359.22129 E(xc) -2504.88608 -2509.18036 -2506.59393 0.00000 -0.00000 1.90005 Local ************************255694.87195 -0.00000 -0.00000 -897.04480 n-local -681.34701 -690.93554 -680.85168 0.00000 0.00000 -3.31495 augment 152.80873 169.50397 157.36019 -0.00000 0.00000 -1.55380 Kinetic 10132.34490 10368.81327 10203.15891 0.00000 0.00000 -29.93803 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.60843 -11.66185 -8.55034 -0.00000 0.00000 0.47430 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1156154796 eV energy without entropy= -680.1156154796 energy(sigma->0) = -680.11561548 d Force = 0.2830626E-03[ 0.182E-03, 0.384E-03] d Energy = 0.3131232E-03-0.301E-04 d Force = 0.2506781E+01[ 0.251E+01, 0.251E+01] d Ewald = 0.2506780E+01 0.104E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9611564E-03 (-0.8367227E-01) number of electron 560.0000109 magnetization augmentation part 34.9330738 magnetization free energy = -0.670539067362E+03 energy without entropy= -0.670539067362E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1775273E-02 (-0.2020318E-02) number of electron 560.0000109 magnetization augmentation part 34.9341678 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9407 0.9407 free energy = -0.670540842634E+03 energy without entropy= -0.670540842634E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1043132E-03 (-0.5162921E-04) number of electron 560.0000109 magnetization augmentation part 34.9337993 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 1.0433 1.7189 free energy = -0.670540738321E+03 energy without entropy= -0.670540738321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 114( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.3073635E-04 (-0.3530292E-04) number of electron 560.0000109 magnetization augmentation part 34.9337993 magnetization free energy = -0.670540707585E+03 energy without entropy= -0.670540707585E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1953 2 -40.0164 3 -39.6083 4 -39.6083 5 -39.9213 6 -40.5243 7 -40.5670 8 -40.5670 9 -44.2087 10 -44.2087 11 -42.3285 12 -42.3285 13 -42.3508 14 -42.4815 15 -42.2964 16 -42.2964 17 -99.1022 18 -99.1022 19 -98.8639 20 -98.8639 21 -97.0843 22 -97.0843 23 -97.1121 24 -97.1121 25 -98.2964 26 -98.2430 27 -98.1719 28 -98.1719 29 -98.0064 30 -97.4850 31 -98.2182 32 -98.2182 33 -78.3744 34 -78.3744 35 -78.5613 36 -78.5613 37 -78.5609 38 -78.5609 39 -78.7100 40 -78.7100 41 -78.4745 42 -78.4745 43 -78.5410 44 -78.5410 45 -78.9663 46 -78.9663 47 -78.3871 48 -78.3871 49 -79.3511 50 -80.2183 51 -80.2183 52 -78.8743 53 -78.8743 54 -79.2656 55 -79.2656 56 -79.9978 57 -79.9978 58 -76.9203 59 -76.9203 60 -76.8794 61 -76.8794 62 -76.8014 63 -76.8014 64 -76.9906 65 -76.9906 66 -77.0702 67 -77.0702 68 -76.8310 69 -76.8310 70 -76.1725 71 -76.1725 72 -76.1986 73 -76.1986 74 -78.6519 75 -78.5969 76 -78.0649 77 -80.2150 78 -80.2150 79 -78.2656 80 -78.2656 81 -78.3620 82 -78.3620 83 -80.3442 84 -80.3442 85 -79.4701 86 -78.1295 87 -43.4652 88 -43.0939 89 -43.3226 90 -43.3226 91 -43.4082 92 -43.4082 93 -42.7446 94 -42.7446 95 -42.3978 96 -42.3978 97 -43.0400 98 -43.0400 99 -42.9793 100 -42.9793 101 -43.6906 102 -43.6906 103 -42.6198 104 -42.6198 105 -42.4364 106 -42.6449 107 -42.2805 108 -41.0514 109 -42.5497 110 -42.3280 111 -43.1864 112 -43.1864 113 -43.4152 114 -43.4152 115 -41.8815 116 -41.8815 117 -41.4904 118 -41.4904 119 -41.9000 120 -41.9000 121 -41.4885 122 -41.4885 123 -43.6378 124 -43.6378 125 -43.7915 126 -43.7915 127 -42.8266 128 -41.9651 129 -43.3600 130 -42.2124 E-fermi : -2.5942 XC(G=0): -3.8951 alpha+bet : -3.0568 Fermi energy: -2.5941985790 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.6152 2.00000 102 -12.4900 2.00000 103 -12.4006 2.00000 104 -12.3599 2.00000 105 -12.2497 2.00000 106 -12.2388 2.00000 107 -12.1136 2.00000 108 -11.9752 2.00000 109 -11.9405 2.00000 110 -11.9273 2.00000 111 -11.7612 2.00000 112 -11.6277 2.00000 113 -11.6209 2.00000 114 -11.5838 2.00000 115 -11.5220 2.00000 116 -11.4398 2.00000 117 -11.3448 2.00000 118 -11.2551 2.00000 119 -11.0845 2.00000 120 -11.0442 2.00000 121 -11.0124 2.00000 122 -10.9956 2.00000 123 -10.9287 2.00000 124 -10.8345 2.00000 125 -10.7600 2.00000 126 -10.7356 2.00000 127 -10.7289 2.00000 128 -10.6667 2.00000 129 -10.6168 2.00000 130 -10.6005 2.00000 131 -10.5402 2.00000 132 -10.4874 2.00000 133 -10.4400 2.00000 134 -10.2987 2.00000 135 -10.2819 2.00000 136 -10.1526 2.00000 137 -10.1250 2.00000 138 -10.1080 2.00000 139 -10.0584 2.00000 140 -9.9799 2.00000 141 -9.6895 2.00000 142 -9.6476 2.00000 143 -9.4837 2.00000 144 -9.4283 2.00000 145 -9.3898 2.00000 146 -9.3722 2.00000 147 -9.3432 2.00000 148 -9.2430 2.00000 149 -9.1718 2.00000 150 -8.9225 2.00000 151 -8.8941 2.00000 152 -8.8455 2.00000 153 -8.8299 2.00000 154 -8.7242 2.00000 155 -8.4403 2.00000 156 -8.4168 2.00000 157 -8.2993 2.00000 158 -8.2836 2.00000 159 -8.1722 2.00000 160 -8.0964 2.00000 161 -7.9935 2.00000 162 -7.9900 2.00000 163 -7.9269 2.00000 164 -7.8665 2.00000 165 -7.8584 2.00000 166 -7.7963 2.00000 167 -7.7933 2.00000 168 -7.7665 2.00000 169 -7.7064 2.00000 170 -7.5713 2.00000 171 -7.5637 2.00000 172 -7.5063 2.00000 173 -7.4950 2.00000 174 -7.4661 2.00000 175 -7.4651 2.00000 176 -7.4022 2.00000 177 -7.3545 2.00000 178 -7.3327 2.00000 179 -7.3144 2.00000 180 -7.2859 2.00000 181 -7.2655 2.00000 182 -7.2187 2.00000 183 -7.2050 2.00000 184 -7.1619 2.00000 185 -7.1563 2.00000 186 -7.0803 2.00000 187 -7.0136 2.00000 188 -6.9746 2.00000 189 -6.9402 2.00000 190 -6.9362 2.00000 191 -6.9154 2.00000 192 -6.8648 2.00000 193 -6.7944 2.00000 194 -6.7700 2.00000 195 -6.7465 2.00000 196 -6.7061 2.00000 197 -6.6563 2.00000 198 -6.5869 2.00000 199 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300 2.1902 0.00000 301 2.2804 0.00000 302 2.3462 0.00000 303 2.3961 0.00000 304 2.4009 0.00000 305 2.5430 0.00000 306 2.6210 0.00000 307 2.6390 0.00000 308 2.7492 0.00000 309 2.7753 0.00000 310 2.8076 0.00000 311 2.8111 0.00000 312 2.8431 0.00000 313 2.8877 0.00000 314 2.9550 0.00000 315 2.9663 0.00000 316 3.0379 0.00000 317 3.0701 0.00000 318 3.1191 0.00000 319 3.1308 0.00000 320 3.1724 0.00000 321 3.2365 0.00000 322 3.2513 0.00000 323 3.3020 0.00000 324 3.3292 0.00000 325 3.3597 0.00000 326 3.4154 0.00000 327 3.4691 0.00000 328 3.4851 0.00000 329 3.5462 0.00000 330 3.5556 0.00000 331 3.6047 0.00000 332 3.6279 0.00000 333 3.6305 0.00000 334 3.6549 0.00000 335 3.6760 0.00000 336 3.7049 0.00000 337 3.7163 0.00000 338 3.7412 0.00000 339 3.7718 0.00000 340 3.8082 0.00000 341 3.8377 0.00000 342 3.8844 0.00000 343 3.9248 0.00000 344 3.9784 0.00000 345 4.0161 0.00000 346 4.0278 0.00000 347 4.0358 0.00000 348 4.0522 0.00000 349 4.0723 0.00000 350 4.1116 0.00000 351 4.1303 0.00000 352 4.1314 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8933 2.00000 2 -33.2885 2.00000 3 -33.2884 2.00000 4 -33.2412 2.00000 5 -32.7421 2.00000 6 -32.6371 2.00000 7 -32.3511 2.00000 8 -32.3508 2.00000 9 -27.5014 2.00000 10 -27.4947 2.00000 11 -27.2031 2.00000 12 -27.1976 2.00000 13 -25.4929 2.00000 14 -25.4858 2.00000 15 -25.4288 2.00000 16 -25.4237 2.00000 17 -24.9697 2.00000 18 -24.9677 2.00000 19 -24.7630 2.00000 20 -24.7608 2.00000 21 -24.7202 2.00000 22 -24.7167 2.00000 23 -24.5171 2.00000 24 -24.5149 2.00000 25 -24.1434 2.00000 26 -24.0637 2.00000 27 -23.9589 2.00000 28 -23.9411 2.00000 29 -23.7026 2.00000 30 -23.6731 2.00000 31 -23.3841 2.00000 32 -23.3737 2.00000 33 -23.3535 2.00000 34 -23.3382 2.00000 35 -23.3180 2.00000 36 -23.2734 2.00000 37 -23.1803 2.00000 38 -23.1700 2.00000 39 -23.0997 2.00000 40 -23.0593 2.00000 41 -23.0421 2.00000 42 -23.0351 2.00000 43 -22.9626 2.00000 44 -22.9488 2.00000 45 -22.9462 2.00000 46 -22.8766 2.00000 47 -22.8680 2.00000 48 -22.8598 2.00000 49 -22.8547 2.00000 50 -22.5729 2.00000 51 -21.3919 2.00000 52 -21.3766 2.00000 53 -21.3437 2.00000 54 -21.3396 2.00000 55 -21.3139 2.00000 56 -21.3078 2.00000 57 -21.2714 2.00000 58 -21.2469 2.00000 59 -21.2424 2.00000 60 -21.2296 2.00000 61 -21.2275 2.00000 62 -21.2137 2.00000 63 -17.9491 2.00000 64 -17.8807 2.00000 65 -17.8616 2.00000 66 -17.8399 2.00000 67 -17.8045 2.00000 68 -17.7894 2.00000 69 -17.5995 2.00000 70 -17.3567 2.00000 71 -17.3389 2.00000 72 -17.2444 2.00000 73 -17.1140 2.00000 74 -16.8370 2.00000 75 -16.8091 2.00000 76 -16.7967 2.00000 77 -16.7941 2.00000 78 -16.7672 2.00000 79 -16.7268 2.00000 80 -16.7188 2.00000 81 -16.7022 2.00000 82 -16.4984 2.00000 83 -16.2769 2.00000 84 -16.2422 2.00000 85 -16.2135 2.00000 86 -16.1599 2.00000 87 -16.1566 2.00000 88 -16.0640 2.00000 89 -15.9053 2.00000 90 -15.8944 2.00000 91 -15.8798 2.00000 92 -15.8724 2.00000 93 -15.8501 2.00000 94 -15.8462 2.00000 95 -13.4161 2.00000 96 -13.2686 2.00000 97 -13.1770 2.00000 98 -13.1757 2.00000 99 -13.0604 2.00000 100 -13.0165 2.00000 101 -12.6155 2.00000 102 -12.4946 2.00000 103 -12.3981 2.00000 104 -12.3570 2.00000 105 -12.2440 2.00000 106 -12.2347 2.00000 107 -12.0992 2.00000 108 -11.9915 2.00000 109 -11.9385 2.00000 110 -11.9218 2.00000 111 -11.7558 2.00000 112 -11.6442 2.00000 113 -11.6034 2.00000 114 -11.5676 2.00000 115 -11.5495 2.00000 116 -11.4632 2.00000 117 -11.3545 2.00000 118 -11.2669 2.00000 119 -11.0856 2.00000 120 -11.0609 2.00000 121 -10.9324 2.00000 122 -10.8973 2.00000 123 -10.8725 2.00000 124 -10.8676 2.00000 125 -10.8386 2.00000 126 -10.8237 2.00000 127 -10.7880 2.00000 128 -10.6833 2.00000 129 -10.5872 2.00000 130 -10.5770 2.00000 131 -10.5292 2.00000 132 -10.4693 2.00000 133 -10.4190 2.00000 134 -10.2618 2.00000 135 -10.2510 2.00000 136 -10.1405 2.00000 137 -10.1342 2.00000 138 -10.1129 2.00000 139 -10.0699 2.00000 140 -9.9977 2.00000 141 -9.7073 2.00000 142 -9.6645 2.00000 143 -9.5146 2.00000 144 -9.4224 2.00000 145 -9.3957 2.00000 146 -9.3501 2.00000 147 -9.3018 2.00000 148 -9.2392 2.00000 149 -9.0829 2.00000 150 -9.0119 2.00000 151 -8.9045 2.00000 152 -8.8600 2.00000 153 -8.8472 2.00000 154 -8.6984 2.00000 155 -8.4431 2.00000 156 -8.4169 2.00000 157 -8.3025 2.00000 158 -8.2977 2.00000 159 -8.1715 2.00000 160 -8.0874 2.00000 161 -7.9702 2.00000 162 -7.9499 2.00000 163 -7.9116 2.00000 164 -7.8970 2.00000 165 -7.8772 2.00000 166 -7.7935 2.00000 167 -7.7646 2.00000 168 -7.7532 2.00000 169 -7.6941 2.00000 170 -7.5980 2.00000 171 -7.5700 2.00000 172 -7.5302 2.00000 173 -7.5265 2.00000 174 -7.4884 2.00000 175 -7.4748 2.00000 176 -7.4119 2.00000 177 -7.4100 2.00000 178 -7.3215 2.00000 179 -7.2535 2.00000 180 -7.2399 2.00000 181 -7.2202 2.00000 182 -7.1804 2.00000 183 -7.1617 2.00000 184 -7.1312 2.00000 185 -7.1136 2.00000 186 -7.0884 2.00000 187 -7.0583 2.00000 188 -6.9889 2.00000 189 -6.9674 2.00000 190 -6.9397 2.00000 191 -6.9229 2.00000 192 -6.8566 2.00000 193 -6.8524 2.00000 194 -6.8090 2.00000 195 -6.7577 2.00000 196 -6.7463 2.00000 197 -6.6589 2.00000 198 -6.5987 2.00000 199 -6.5855 2.00000 200 -6.3738 2.00000 201 -6.2921 2.00000 202 -6.2665 2.00000 203 -6.2416 2.00000 204 -6.2345 2.00000 205 -6.2090 2.00000 206 -6.1910 2.00000 207 -6.1346 2.00000 208 -6.1261 2.00000 209 -6.1108 2.00000 210 -6.1096 2.00000 211 -6.0940 2.00000 212 -6.0751 2.00000 213 -6.0429 2.00000 214 -6.0134 2.00000 215 -5.9980 2.00000 216 -5.9775 2.00000 217 -5.9756 2.00000 218 -5.9454 2.00000 219 -5.9434 2.00000 220 -5.9170 2.00000 221 -5.9003 2.00000 222 -5.8534 2.00000 223 -5.8499 2.00000 224 -5.8480 2.00000 225 -5.8257 2.00000 226 -5.7995 2.00000 227 -5.7809 2.00000 228 -5.7387 2.00000 229 -5.7287 2.00000 230 -5.7012 2.00000 231 -5.6617 2.00000 232 -5.6096 2.00000 233 -5.6049 2.00000 234 -5.4828 2.00000 235 -5.4446 2.00000 236 -5.3914 2.00000 237 -5.3525 2.00000 238 -5.3100 2.00000 239 -5.2550 2.00000 240 -5.2445 2.00000 241 -5.1785 2.00000 242 -5.1553 2.00000 243 -5.1423 2.00000 244 -5.1395 2.00000 245 -5.1190 2.00000 246 -5.0930 2.00000 247 -5.0892 2.00000 248 -5.0680 2.00000 249 -5.0628 2.00000 250 -5.0456 2.00000 251 -5.0310 2.00000 252 -5.0274 2.00000 253 -5.0071 2.00000 254 -4.9658 2.00000 255 -4.9627 2.00000 256 -4.9466 2.00000 257 -4.9087 2.00000 258 -4.8722 2.00000 259 -4.8617 2.00000 260 -4.8528 2.00000 261 -4.8268 2.00000 262 -4.8144 2.00000 263 -4.7855 2.00000 264 -4.7850 2.00000 265 -4.7253 2.00000 266 -4.6110 2.00000 267 -4.5904 2.00000 268 -4.4666 2.00000 269 -3.7303 2.00000 270 -3.6590 2.00000 271 -3.5699 2.00000 272 -3.5257 2.00000 273 -3.0641 2.00000 274 -3.0383 2.00000 275 -3.0065 2.00000 276 -2.9896 2.00000 277 -2.9615 2.00000 278 -2.9171 2.00000 279 -2.9134 2.00000 280 -2.8885 2.00000 281 -0.1296 0.00000 282 -0.0471 0.00000 283 0.5302 0.00000 284 0.6685 0.00000 285 0.7170 0.00000 286 0.8821 0.00000 287 0.9312 0.00000 288 1.2226 0.00000 289 1.5600 0.00000 290 1.6668 0.00000 291 1.6859 0.00000 292 1.7521 0.00000 293 1.8063 0.00000 294 1.8139 0.00000 295 1.9029 0.00000 296 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----------------------------------------------------------------------------------- 7.92992 8.02780 1.61893 -0.012851 0.000000 0.018383 4.50620 8.02780 4.11798 -0.012244 0.000000 -0.016279 5.67088 13.10903 4.44700 -0.002095 0.023343 0.000890 5.67088 2.94657 4.44700 -0.002095 -0.023343 0.000890 0.13925 0.00000 4.26394 -0.009308 0.000000 0.011287 3.51499 0.00000 1.38034 -0.007842 0.000000 -0.005670 2.88836 4.99058 2.17551 -0.006691 -0.010146 0.010279 2.88836 11.06502 2.17551 -0.006691 0.010146 0.010279 8.94129 12.19871 3.29982 0.000922 0.013513 0.000435 8.94129 3.85689 3.29982 0.000922 -0.013513 0.000435 1.32277 12.12363 8.00734 0.021668 -0.003625 0.005939 1.32277 3.93197 8.00734 0.021668 0.003625 0.005939 8.38692 0.00000 8.29528 0.012719 0.000000 0.012116 3.48753 8.02780 8.00551 -0.010583 0.000000 0.013296 6.07598 11.89236 8.23192 0.001867 -0.010249 0.008963 6.07598 4.16324 8.23192 0.001867 0.010249 0.008963 8.51223 13.36304 6.16737 0.003844 0.022834 -0.054491 8.51223 2.69256 6.16737 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0.007730 -0.012513 0.46028 2.16148 1.55599 -0.015888 -0.003656 0.009352 0.46028 13.89412 1.55599 -0.015888 0.003656 0.009352 4.45461 13.48640 9.35723 -0.012552 0.000005 0.013974 4.45461 2.56920 9.35723 -0.012552 -0.000005 0.013974 5.96779 14.11734 9.31764 0.004273 -0.016313 0.002385 5.96779 1.93826 9.31764 0.004273 0.016313 0.002385 9.25995 10.60745 9.19930 -0.019769 0.014466 -0.001473 9.25995 5.44815 9.19930 -0.019769 -0.014466 -0.001473 1.10964 9.88894 9.03655 0.017639 0.008039 0.003818 1.10964 6.16666 9.03655 0.017639 -0.008039 0.003818 7.28001 2.15029 1.75618 -0.026798 -0.005137 0.001198 7.28001 13.90531 1.75618 -0.026798 0.005137 0.001198 6.86208 3.69332 1.47400 0.026780 -0.043107 -0.007401 6.86208 12.36228 1.47400 0.026780 0.043107 -0.007401 5.90372 0.00000 3.81492 0.008165 0.000000 -0.032981 0.94456 0.00000 12.04051 -0.017827 0.000000 -0.029988 4.57575 0.00000 4.65569 -0.018080 0.000000 0.004136 2.47884 0.00000 11.74212 0.011901 0.000000 0.028116 ----------------------------------------------------------------------------------- total drift: -0.073585 0.000000 -0.141318 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1187570277 eV energy without entropy= -680.1187570277 energy(sigma->0) = -680.11875703 d Force = 0.2960135E-02[ 0.198E-02, 0.394E-02] d Energy = 0.3141548E-02-0.181E-03 d Force = 0.4934736E+01[ 0.494E+01, 0.493E+01] d Ewald = 0.4934736E+01 0.161E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003142 1 .order -0.002960 -0.003944 -0.001976 (g-gl).g = 0.122E-01 g.g = 0.110E-01 gl.gl = 0.117E-01 g(Force) = 0.110E-01 g(Stress)= 0.000E+00 ortho = 0.149E-02 gamma = 1.04120 trial = 0.31294 opt step = 0.62730 (harmonic = 0.62730) maximal distance =0.00717509 next E = -680.119568 (d E = -0.00395) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6755515E-03 (-0.8510428E-01) number of electron 560.0000105 magnetization augmentation part 34.9328627 magnetization free energy = -0.670540062770E+03 energy without entropy= -0.670540062770E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1837673E-02 (-0.2101218E-02) number of electron 560.0000105 magnetization augmentation part 34.9339159 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9419 0.9419 free energy = -0.670541900443E+03 energy without entropy= -0.670541900443E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1164710E-03 (-0.5266175E-04) number of electron 560.0000105 magnetization augmentation part 34.9334722 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3896 1.0253 1.7539 free energy = -0.670541783972E+03 energy without entropy= -0.670541783972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 115( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2975601E-04 (-0.4129381E-04) number of electron 560.0000105 magnetization augmentation part 34.9334722 magnetization free energy = -0.670541754216E+03 energy without entropy= -0.670541754216E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1961 2 -40.0169 3 -39.6113 4 -39.6113 5 -39.9198 6 -40.5251 7 -40.5665 8 -40.5665 9 -44.2138 10 -44.2138 11 -42.3341 12 -42.3341 13 -42.3478 14 -42.4841 15 -42.2970 16 -42.2970 17 -99.1049 18 -99.1049 19 -98.8647 20 -98.8647 21 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0.014328 -0.003573 1.10927 6.16624 9.03696 0.007368 -0.014328 -0.003573 7.27702 2.15099 1.75650 -0.026209 -0.021382 -0.003048 7.27702 13.90461 1.75650 -0.026209 0.021382 -0.003048 6.86187 3.69410 1.47297 0.027210 -0.043887 -0.004290 6.86187 12.36150 1.47297 0.027210 0.043887 -0.004290 5.90347 0.00000 3.81546 -0.001251 0.000000 -0.008629 0.93985 0.00000 12.04119 0.009227 0.000000 -0.062639 4.57495 0.00000 4.65688 0.010470 0.000000 0.005803 2.47555 0.00000 11.74443 -0.046388 0.000000 -0.002154 ----------------------------------------------------------------------------------- total drift: -0.115786 0.000000 -0.059355 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1203162055 eV energy without entropy= -680.1203162055 energy(sigma->0) = -680.12031621 d Force = 0.1153777E-02[ 0.322E-03, 0.199E-02] d Energy = 0.1559178E-02-0.405E-03 d Force = 0.4964218E+01[ 0.497E+01, 0.496E+01] d Ewald = 0.4964219E+01-0.978E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1349670E-02 (-0.7794565E-01) number of electron 560.0000100 magnetization augmentation part 34.9329150 magnetization free energy = -0.670543133642E+03 energy without entropy= -0.670543133642E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1690996E-02 (-0.1963697E-02) number of electron 560.0000100 magnetization augmentation part 34.9329893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9374 0.9374 free energy = -0.670544824637E+03 energy without entropy= -0.670544824637E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1039489E-03 (-0.4729829E-04) number of electron 560.0000100 magnetization augmentation part 34.9329166 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3801 1.0825 1.6777 free energy = -0.670544720688E+03 energy without entropy= -0.670544720688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 116( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2525621E-04 (-0.3407016E-04) number of electron 560.0000100 magnetization augmentation part 34.9329166 magnetization free energy = -0.670544695432E+03 energy without entropy= -0.670544695432E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1973 2 -40.0194 3 -39.6140 4 -39.6140 5 -39.9233 6 -40.5282 7 -40.5687 8 -40.5687 9 -44.2187 10 -44.2187 11 -42.3321 12 -42.3321 13 -42.3475 14 -42.4808 15 -42.2965 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0.015135 -0.004459 1.10902 6.16568 9.03728 0.007802 -0.015135 -0.004459 7.27397 2.15136 1.75676 -0.018980 -0.007251 0.002042 7.27397 13.90424 1.75676 -0.018980 0.007251 0.002042 6.86200 3.69427 1.47198 0.005378 -0.019691 -0.020473 6.86200 12.36133 1.47198 0.005378 0.019691 -0.020473 5.90323 0.00000 3.81586 -0.016522 0.000000 0.029834 0.93566 0.00000 12.04104 -0.028272 0.000000 -0.018618 4.57436 0.00000 4.65803 0.009503 0.000000 0.005979 2.47198 0.00000 11.74650 -0.087090 0.000000 -0.018538 ----------------------------------------------------------------------------------- total drift: -0.172425 0.000000 -0.076278 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1235949310 eV energy without entropy= -680.1235949310 energy(sigma->0) = -680.12359493 d Force = 0.2994254E-02[ 0.216E-02, 0.383E-02] d Energy = 0.3278726E-02-0.284E-03 d Force = 0.3030745E+01[ 0.303E+01, 0.303E+01] d Ewald = 0.3030743E+01 0.131E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003279 1 .order -0.002994 -0.003829 -0.002160 (g-gl).g = 0.124E-01 g.g = 0.138E-01 gl.gl = 0.110E-01 g(Force) = 0.138E-01 g(Stress)= 0.000E+00 ortho = 0.102E-02 gamma = 1.12127 trial = 0.25543 opt step = 0.58602 (harmonic = 0.58602) maximal distance =0.00938566 next E = -680.124708 (d E = -0.00439) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1305319E-02 (-0.1304181E+00) number of electron 560.0000094 magnetization augmentation part 34.9323524 magnetization free energy = -0.670543415369E+03 energy without entropy= -0.670543415369E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2819522E-02 (-0.3260306E-02) number of electron 560.0000094 magnetization augmentation part 34.9323848 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9434 0.9434 free energy = -0.670546234891E+03 energy without entropy= -0.670546234891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1842052E-03 (-0.7748892E-04) number of electron 560.0000094 magnetization augmentation part 34.9322730 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4005 1.0770 1.7239 free energy = -0.670546050686E+03 energy without entropy= -0.670546050686E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 117( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5243221E-04 (-0.5638225E-04) number of electron 560.0000094 magnetization augmentation part 34.9322730 magnetization free energy = -0.670545998254E+03 energy without entropy= -0.670545998254E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1991 2 -40.0232 3 -39.6171 4 -39.6171 5 -39.9294 6 -40.5334 7 -40.5724 8 -40.5724 9 -44.2250 10 -44.2250 11 -42.3275 12 -42.3275 13 -42.3471 14 -42.4751 15 -42.2951 16 -42.2951 17 -99.1007 18 -99.1007 19 -98.8574 20 -98.8574 21 -97.0767 22 -97.0767 23 -97.1115 24 -97.1115 25 -98.3012 26 -98.2562 27 -98.1835 28 -98.1835 29 -98.0267 30 -97.4923 31 -98.2195 32 -98.2195 33 -78.3392 34 -78.3392 35 -78.5592 36 -78.5592 37 -78.5572 38 -78.5572 39 -78.7117 40 -78.7117 41 -78.4687 42 -78.4687 43 -78.5313 44 -78.5313 45 -78.9772 46 -78.9772 47 -78.4117 48 -78.4117 49 -79.3492 50 -80.2315 51 -80.2315 52 -78.8759 53 -78.8759 54 -79.2630 55 -79.2630 56 -80.0200 57 -80.0200 58 -76.9051 59 -76.9051 60 -76.8895 61 -76.8895 62 -76.7925 63 -76.7925 64 -76.9734 65 -76.9734 66 -77.0642 67 -77.0642 68 -76.8479 69 -76.8479 70 -76.1611 71 -76.1611 72 -76.1924 73 -76.1924 74 -78.6437 75 -78.5878 76 -78.0546 77 -80.2221 78 -80.2221 79 -78.2528 80 -78.2528 81 -78.3602 82 -78.3602 83 -80.3562 84 -80.3562 85 -79.4858 86 -78.1157 87 -43.4828 88 -43.0801 89 -43.3143 90 -43.3143 91 -43.4104 92 -43.4104 93 -42.7505 94 -42.7505 95 -42.4118 96 -42.4118 97 -43.0136 98 -43.0136 99 -42.9876 100 -42.9876 101 -43.6981 102 -43.6981 103 -42.6604 104 -42.6604 105 -42.4047 106 -42.6668 107 -42.2754 108 -41.0492 109 -42.5288 110 -42.3242 111 -43.2062 112 -43.2062 113 -43.4260 114 -43.4260 115 -41.8536 116 -41.8536 117 -41.4763 118 -41.4763 119 -41.8862 120 -41.8862 121 -41.4847 122 -41.4847 123 -43.6453 124 -43.6453 125 -43.8181 126 -43.8181 127 -42.8065 128 -41.9741 129 -43.3706 130 -42.1610 E-fermi : -2.5940 XC(G=0): -3.8892 alpha+bet : -3.0568 Fermi energy: -2.5939821603 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.6129 2.00000 102 -12.4892 2.00000 103 -12.4126 2.00000 104 -12.3715 2.00000 105 -12.2606 2.00000 106 -12.2478 2.00000 107 -12.1133 2.00000 108 -11.9624 2.00000 109 -11.9365 2.00000 110 -11.9126 2.00000 111 -11.7544 2.00000 112 -11.6258 2.00000 113 -11.6209 2.00000 114 -11.5818 2.00000 115 -11.5197 2.00000 116 -11.4333 2.00000 117 -11.3361 2.00000 118 -11.2543 2.00000 119 -11.0900 2.00000 120 -11.0456 2.00000 121 -11.0060 2.00000 122 -10.9869 2.00000 123 -10.9251 2.00000 124 -10.8262 2.00000 125 -10.7519 2.00000 126 -10.7354 2.00000 127 -10.7275 2.00000 128 -10.6597 2.00000 129 -10.6203 2.00000 130 -10.6116 2.00000 131 -10.5455 2.00000 132 -10.4895 2.00000 133 -10.4438 2.00000 134 -10.3017 2.00000 135 -10.2841 2.00000 136 -10.1476 2.00000 137 -10.1257 2.00000 138 -10.1127 2.00000 139 -10.0677 2.00000 140 -9.9955 2.00000 141 -9.7055 2.00000 142 -9.6631 2.00000 143 -9.4775 2.00000 144 -9.4423 2.00000 145 -9.3884 2.00000 146 -9.3732 2.00000 147 -9.3586 2.00000 148 -9.2341 2.00000 149 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300 2.1847 0.00000 301 2.2748 0.00000 302 2.3451 0.00000 303 2.3927 0.00000 304 2.3973 0.00000 305 2.5424 0.00000 306 2.6122 0.00000 307 2.6395 0.00000 308 2.7505 0.00000 309 2.7767 0.00000 310 2.8032 0.00000 311 2.8079 0.00000 312 2.8444 0.00000 313 2.8924 0.00000 314 2.9504 0.00000 315 2.9722 0.00000 316 3.0377 0.00000 317 3.0663 0.00000 318 3.1173 0.00000 319 3.1284 0.00000 320 3.1721 0.00000 321 3.2362 0.00000 322 3.2547 0.00000 323 3.3046 0.00000 324 3.3316 0.00000 325 3.3616 0.00000 326 3.4140 0.00000 327 3.4689 0.00000 328 3.4826 0.00000 329 3.5490 0.00000 330 3.5568 0.00000 331 3.6036 0.00000 332 3.6288 0.00000 333 3.6305 0.00000 334 3.6512 0.00000 335 3.6775 0.00000 336 3.7085 0.00000 337 3.7180 0.00000 338 3.7461 0.00000 339 3.7648 0.00000 340 3.8080 0.00000 341 3.8374 0.00000 342 3.8838 0.00000 343 3.9297 0.00000 344 3.9863 0.00000 345 4.0192 0.00000 346 4.0264 0.00000 347 4.0436 0.00000 348 4.0504 0.00000 349 4.0780 0.00000 350 4.1141 0.00000 351 4.1291 0.00000 352 4.1325 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2.00000 48 -22.8493 2.00000 49 -22.8384 2.00000 50 -22.5596 2.00000 51 -21.4041 2.00000 52 -21.3906 2.00000 53 -21.3277 2.00000 54 -21.3237 2.00000 55 -21.2942 2.00000 56 -21.2897 2.00000 57 -21.2639 2.00000 58 -21.2478 2.00000 59 -21.2427 2.00000 60 -21.2236 2.00000 61 -21.2153 2.00000 62 -21.1917 2.00000 63 -17.9564 2.00000 64 -17.8927 2.00000 65 -17.8616 2.00000 66 -17.8435 2.00000 67 -17.8172 2.00000 68 -17.7928 2.00000 69 -17.6178 2.00000 70 -17.3622 2.00000 71 -17.3422 2.00000 72 -17.2484 2.00000 73 -17.1220 2.00000 74 -16.8425 2.00000 75 -16.8152 2.00000 76 -16.8031 2.00000 77 -16.8002 2.00000 78 -16.7755 2.00000 79 -16.7335 2.00000 80 -16.7242 2.00000 81 -16.7098 2.00000 82 -16.5073 2.00000 83 -16.2836 2.00000 84 -16.2476 2.00000 85 -16.2213 2.00000 86 -16.1685 2.00000 87 -16.1646 2.00000 88 -16.0728 2.00000 89 -15.9144 2.00000 90 -15.9023 2.00000 91 -15.8866 2.00000 92 -15.8800 2.00000 93 -15.8590 2.00000 94 -15.8548 2.00000 95 -13.4150 2.00000 96 -13.2683 2.00000 97 -13.1774 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2.00000 146 -9.3661 2.00000 147 -9.2988 2.00000 148 -9.2333 2.00000 149 -9.0761 2.00000 150 -9.0133 2.00000 151 -8.8959 2.00000 152 -8.8670 2.00000 153 -8.8429 2.00000 154 -8.6944 2.00000 155 -8.4330 2.00000 156 -8.4045 2.00000 157 -8.3059 2.00000 158 -8.3045 2.00000 159 -8.1717 2.00000 160 -8.0879 2.00000 161 -7.9677 2.00000 162 -7.9474 2.00000 163 -7.9118 2.00000 164 -7.8970 2.00000 165 -7.8784 2.00000 166 -7.8001 2.00000 167 -7.7738 2.00000 168 -7.7625 2.00000 169 -7.7022 2.00000 170 -7.5981 2.00000 171 -7.5685 2.00000 172 -7.5336 2.00000 173 -7.5268 2.00000 174 -7.4848 2.00000 175 -7.4798 2.00000 176 -7.4125 2.00000 177 -7.4112 2.00000 178 -7.3260 2.00000 179 -7.2573 2.00000 180 -7.2376 2.00000 181 -7.2174 2.00000 182 -7.1861 2.00000 183 -7.1649 2.00000 184 -7.1355 2.00000 185 -7.1187 2.00000 186 -7.0844 2.00000 187 -7.0572 2.00000 188 -6.9886 2.00000 189 -6.9704 2.00000 190 -6.9382 2.00000 191 -6.9239 2.00000 192 -6.8579 2.00000 193 -6.8485 2.00000 194 -6.8085 2.00000 195 -6.7598 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2.00000 246 -5.0885 2.00000 247 -5.0848 2.00000 248 -5.0748 2.00000 249 -5.0528 2.00000 250 -5.0423 2.00000 251 -5.0268 2.00000 252 -5.0223 2.00000 253 -5.0037 2.00000 254 -4.9615 2.00000 255 -4.9592 2.00000 256 -4.9410 2.00000 257 -4.9027 2.00000 258 -4.8613 2.00000 259 -4.8527 2.00000 260 -4.8524 2.00000 261 -4.8106 2.00000 262 -4.8094 2.00000 263 -4.7803 2.00000 264 -4.7747 2.00000 265 -4.7166 2.00000 266 -4.5985 2.00000 267 -4.5799 2.00000 268 -4.4561 2.00000 269 -3.7306 2.00000 270 -3.6545 2.00000 271 -3.5696 2.00000 272 -3.5193 2.00000 273 -3.0584 2.00000 274 -3.0296 2.00000 275 -3.0027 2.00000 276 -2.9812 2.00000 277 -2.9559 2.00000 278 -2.9095 2.00000 279 -2.9056 2.00000 280 -2.8803 2.00000 281 -0.1316 0.00000 282 -0.0529 0.00000 283 0.5278 0.00000 284 0.6651 0.00000 285 0.7138 0.00000 286 0.8774 0.00000 287 0.9251 0.00000 288 1.2167 0.00000 289 1.5584 0.00000 290 1.6701 0.00000 291 1.6771 0.00000 292 1.7471 0.00000 293 1.8029 0.00000 294 1.8135 0.00000 295 1.9052 0.00000 296 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----------------------------------------------------------------------------------- total drift: -0.229884 0.000000 -0.058662 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1253217715 eV energy without entropy= -680.1253217715 energy(sigma->0) = -680.12532177 d Force = 0.1338297E-02[-0.119E-03, 0.280E-02] d Energy = 0.1726840E-02-0.389E-03 d Force = 0.3934838E+01[ 0.394E+01, 0.393E+01] d Ewald = 0.3934839E+01-0.177E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1100223E-02 (-0.5213356E-01) number of electron 560.0000090 magnetization augmentation part 34.9325404 magnetization free energy = -0.670547150909E+03 energy without entropy= -0.670547150909E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1109545E-02 (-0.1272577E-02) number of electron 560.0000090 magnetization augmentation part 34.9321011 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8400 0.8400 free energy = -0.670548260455E+03 energy without entropy= -0.670548260455E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 118( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.5357710E-04 (-0.2963959E-04) number of electron 560.0000090 magnetization augmentation part 34.9321011 magnetization free energy = -0.670548206878E+03 energy without entropy= -0.670548206878E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1987 2 -40.0222 3 -39.6188 4 -39.6188 5 -39.9328 6 -40.5360 7 -40.5727 8 -40.5727 9 -44.2267 10 -44.2267 11 -42.3265 12 -42.3265 13 -42.3487 14 -42.4710 15 -42.2944 16 -42.2944 17 -99.1025 18 -99.1025 19 -98.8555 20 -98.8555 21 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0.001490 -0.023526 -0.007258 1.32059 11.05494 4.89385 0.023806 0.022018 0.024592 1.32059 5.00066 4.89385 0.023806 -0.022018 0.024592 5.34615 8.02780 9.83080 0.012533 0.000000 -0.060249 6.26994 8.02780 8.57349 0.067203 0.000000 -0.000463 6.25548 0.00000 6.40144 -0.004607 0.000000 -0.014416 1.04749 0.00000 9.78710 0.005837 0.000000 0.022513 5.73715 0.00000 7.88137 0.009668 0.000000 -0.004889 1.56783 0.00000 8.30964 0.021935 0.000000 0.011801 1.46618 2.60794 2.65536 0.009085 -0.009581 0.010090 1.46618 13.44766 2.65536 0.009085 0.009581 0.010090 0.45386 2.15675 1.55768 -0.026102 -0.018915 -0.013398 0.45386 13.89885 1.55768 -0.026102 0.018915 -0.013398 4.45550 13.48310 9.35537 0.019193 0.016354 -0.015757 4.45550 2.57250 9.35537 0.019193 -0.016354 -0.015757 5.96960 14.11262 9.32130 0.007454 -0.000368 -0.006647 5.96960 1.94298 9.32130 0.007454 0.000368 -0.006647 9.25996 10.61594 9.19638 0.002382 -0.004240 -0.021527 9.25996 5.43966 9.19638 0.002382 0.004240 -0.021527 1.10855 9.89121 9.03793 0.008244 0.015130 -0.005160 1.10855 6.16439 9.03793 0.008244 -0.015130 -0.005160 7.26747 2.15222 1.75735 -0.006082 0.007092 0.009192 7.26747 13.90338 1.75735 -0.006082 -0.007092 0.009192 6.86213 3.69471 1.46960 -0.023536 0.014642 -0.037951 6.86213 12.36089 1.46960 -0.023536 -0.014642 -0.037951 5.90245 0.00000 3.81723 -0.036323 0.000000 0.071303 0.92630 0.00000 12.04098 -0.073694 0.000000 0.040645 4.57315 0.00000 4.66051 0.006856 0.000000 0.005221 2.46347 0.00000 11.75060 -0.094435 0.000000 -0.016436 ----------------------------------------------------------------------------------- total drift: -0.161393 -0.000000 -0.113805 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1277356146 eV energy without entropy= -680.1277356146 energy(sigma->0) = -680.12773561 d Force = 0.2297496E-02[ 0.212E-02, 0.247E-02] d Energy = 0.2413843E-02-0.116E-03 d Force = 0.3227841E+01[ 0.323E+01, 0.322E+01] d Ewald = 0.3227840E+01 0.101E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002414 1 .order -0.002297 -0.002470 -0.002125 (g-gl).g = 0.199E-01 g.g = 0.175E-01 gl.gl = 0.138E-01 g(Force) = 0.175E-01 g(Stress)= 0.000E+00 ortho =-0.359E-03 gamma = 1.43820 trial = 0.14502 opt step = 0.58008 (harmonic = 1.03795) maximal distance =0.01401452 next E = -680.134161 (d E = -0.00884) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5613562E-02 (-0.4646515E+00) number of electron 560.0000078 magnetization augmentation part 34.9333313 magnetization free energy = -0.670542646893E+03 energy without entropy= -0.670542646893E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9538122E-02 (-0.1087156E-01) number of electron 560.0000078 magnetization augmentation part 34.9324400 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8462 0.8462 free energy = -0.670552185015E+03 energy without entropy= -0.670552185015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4418173E-03 (-0.2596046E-03) number of electron 560.0000078 magnetization augmentation part 34.9325435 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3908 1.0513 1.7304 free energy = -0.670551743198E+03 energy without entropy= -0.670551743198E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1778567E-03 (-0.2213392E-03) number of electron 560.0000078 magnetization augmentation part 34.9330390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3199 2.1565 0.9016 0.9016 free energy = -0.670551565341E+03 energy without entropy= -0.670551565341E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 119( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3957910E-05 (-0.4410316E-04) number of electron 560.0000078 magnetization augmentation part 34.9330390 magnetization free energy = -0.670551561383E+03 energy without entropy= -0.670551561383E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1907 2 -40.0076 3 -39.6259 4 -39.6259 5 -39.9463 6 -40.5434 7 -40.5669 8 -40.5669 9 -44.2288 10 -44.2288 11 -42.3239 12 -42.3239 13 -42.3642 14 -42.4494 15 -42.2938 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0.007731 0.011858 -0.004401 1.10811 6.16268 9.03860 0.007731 -0.011858 -0.004401 7.25981 2.15336 1.75814 0.004668 -0.003558 0.012178 7.25981 13.90224 1.75814 0.004668 0.003558 0.012178 6.86198 3.69537 1.46630 -0.023998 0.024038 -0.028440 6.86198 12.36023 1.46630 -0.023998 -0.024038 -0.028440 5.90108 0.00000 3.81985 -0.033528 0.000000 0.044511 0.91444 0.00000 12.04142 -0.073130 0.000000 0.051437 4.57187 0.00000 4.66346 -0.001328 0.000000 -0.000191 2.45180 0.00000 11.75483 0.037725 0.000000 0.057681 ----------------------------------------------------------------------------------- total drift: -0.150573 0.000000 -0.101837 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1316759189 eV energy without entropy= -680.1316759189 energy(sigma->0) = -680.13167592 d Force = 0.4024730E-02[ 0.167E-02, 0.637E-02] d Energy = 0.3940304E-02 0.844E-04 d Force = 0.9732902E+01[ 0.977E+01, 0.970E+01] d Ewald = 0.9732908E+01-0.610E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1518321E-02 (-0.1004253E+00) number of electron 560.0000072 magnetization augmentation part 34.9327162 magnetization free energy = -0.670553083662E+03 energy without entropy= -0.670553083662E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2257588E-02 (-0.2588666E-02) number of electron 560.0000072 magnetization augmentation part 34.9330698 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0223 1.0223 free energy = -0.670555341250E+03 energy without entropy= -0.670555341250E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1588614E-03 (-0.6366309E-04) number of electron 560.0000072 magnetization augmentation part 34.9329881 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4026 1.0345 1.7706 free energy = -0.670555182389E+03 energy without entropy= -0.670555182389E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 120( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3358282E-04 (-0.4249082E-04) number of electron 560.0000072 magnetization augmentation part 34.9329881 magnetization free energy = -0.670555148806E+03 energy without entropy= -0.670555148806E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1840 2 -39.9970 3 -39.6304 4 -39.6304 5 -39.9488 6 -40.5459 7 -40.5615 8 -40.5615 9 -44.2276 10 -44.2276 11 -42.3332 12 -42.3332 13 -42.3697 14 -42.4504 15 -42.2965 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-0.005226 0.014599 -0.007345 1.10801 6.16183 9.03884 -0.005226 -0.014599 -0.007345 7.25663 2.15380 1.75861 0.005568 -0.031960 0.007105 7.25663 13.90180 1.75861 0.005568 0.031960 0.007105 6.86165 3.69592 1.46459 0.004916 -0.001242 0.001205 6.86165 12.35968 1.46459 0.004916 0.001242 0.001205 5.90013 0.00000 3.82144 -0.019277 0.000000 0.001052 0.90862 0.00000 12.04217 -0.037001 0.000000 0.013902 4.57131 0.00000 4.66471 -0.006984 0.000000 -0.003873 2.44730 0.00000 11.75726 0.014003 0.000000 0.046127 ----------------------------------------------------------------------------------- total drift: -0.221883 0.000000 -0.074940 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1357247448 eV energy without entropy= -680.1357247448 energy(sigma->0) = -680.13572474 d Force = 0.3863201E-02[ 0.228E-02, 0.544E-02] d Energy = 0.4048826E-02-0.186E-03 d Force = 0.4554759E+01[ 0.456E+01, 0.455E+01] d Ewald = 0.4554759E+01 0.374E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004049 1 .order -0.003863 -0.005444 -0.002283 (g-gl).g = 0.139E-01 g.g = 0.204E-01 gl.gl = 0.175E-01 g(Force) = 0.204E-01 g(Stress)= 0.000E+00 ortho = 0.385E-02 gamma = 0.79075 trial = 0.23203 opt step = 0.39962 (harmonic = 0.39962) maximal distance =0.00749132 next E = -680.136364 (d E = -0.00469) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2289309E-03 (-0.5261293E-01) number of electron 560.0000067 magnetization augmentation part 34.9329852 magnetization free energy = -0.670554953458E+03 energy without entropy= -0.670554953458E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1149558E-02 (-0.1348934E-02) number of electron 560.0000067 magnetization augmentation part 34.9332958 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0340 1.0340 free energy = -0.670556103016E+03 energy without entropy= -0.670556103016E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 121( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9837077E-04 (-0.3480430E-04) number of electron 560.0000067 magnetization augmentation part 34.9332958 magnetization free energy = -0.670556004646E+03 energy without entropy= -0.670556004646E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1798 2 -39.9916 3 -39.6331 4 -39.6331 5 -39.9494 6 -40.5468 7 -40.5583 8 -40.5583 9 -44.2267 10 -44.2267 11 -42.3399 12 -42.3399 13 -42.3729 14 -42.4528 15 -42.2988 16 -42.2988 17 -99.1111 18 -99.1111 19 -98.8436 20 -98.8436 21 -97.0832 22 -97.0832 23 -97.1194 24 -97.1194 25 -98.2812 26 -98.2487 27 -98.2054 28 -98.2054 29 -98.0384 30 -97.5025 31 -98.1982 32 -98.1982 33 -78.3615 34 -78.3615 35 -78.5742 36 -78.5742 37 -78.5658 38 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0.022765 6.86141 12.35928 1.46335 0.023410 0.019008 0.022765 5.89944 0.00000 3.82260 -0.010318 0.000000 -0.029286 0.90442 0.00000 12.04272 -0.012308 0.000000 -0.011865 4.57090 0.00000 4.66560 -0.011943 0.000000 -0.006110 2.44405 0.00000 11.75901 -0.002049 0.000000 0.037963 ----------------------------------------------------------------------------------- total drift: -0.112228 0.000000 -0.134875 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1369057975 eV energy without entropy= -680.1369057975 energy(sigma->0) = -680.13690580 d Force = 0.1040093E-02[ 0.431E-03, 0.165E-02] d Energy = 0.1181053E-02-0.141E-03 d Force = 0.3293569E+01[ 0.330E+01, 0.329E+01] d Ewald = 0.3293568E+01 0.277E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.2854993E-03 (-0.6302037E-02) number of electron 560.0000066 magnetization augmentation part 34.9332188 magnetization free energy = -0.670555817517E+03 energy without entropy= -0.670555817517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1014806E-03 (-0.1429896E-03) number of electron 560.0000066 magnetization augmentation part 34.9333694 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1648 1.1648 free energy = -0.670555918998E+03 energy without entropy= -0.670555918998E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 122( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.1158915E-04 (-0.5191651E-05) number of electron 560.0000066 magnetization augmentation part 34.9333694 magnetization free energy = -0.670555907409E+03 energy without entropy= -0.670555907409E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1369221171 eV energy without entropy= -680.1369221171 energy(sigma->0) = -680.13692212 d Force = 0.6716792E-04[-0.185E-04, 0.153E-03] d Energy = 0.1631958E-04 0.508E-04 d Force = 0.1167641E+01[ 0.117E+01, 0.117E+01] d Ewald = 0.1167642E+01-0.681E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8989356E-03 (-0.1086489E+00) number of electron 560.0000057 magnetization augmentation part 34.9336301 magnetization free energy = -0.670556817933E+03 energy without entropy= -0.670556817933E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2258097E-02 (-0.2571310E-02) number of electron 560.0000057 magnetization augmentation part 34.9338725 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9082 0.9082 free energy = -0.670559076030E+03 energy without entropy= -0.670559076030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1202915E-03 (-0.6396712E-04) number of electron 560.0000057 magnetization augmentation part 34.9336195 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4251 1.0348 1.8154 free energy = -0.670558955739E+03 energy without entropy= -0.670558955739E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 123( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1861469E-04 (-0.5602636E-04) number of electron 560.0000057 magnetization augmentation part 34.9336195 magnetization free energy = -0.670558937124E+03 energy without entropy= -0.670558937124E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1689 2 -39.9797 3 -39.6379 4 -39.6379 5 -39.9517 6 -40.5494 7 -40.5527 8 -40.5527 9 -44.2253 10 -44.2253 11 -42.3510 12 -42.3510 13 -42.3815 14 -42.4575 15 -42.3012 16 -42.3012 17 -99.1225 18 -99.1225 19 -98.8443 20 -98.8443 21 -97.0927 22 -97.0927 23 -97.1180 24 -97.1180 25 -98.2721 26 -98.2434 27 -98.2096 28 -98.2096 29 -98.0416 30 -97.5027 31 -98.1879 32 -98.1879 33 -78.3590 34 -78.3590 35 -78.5825 36 -78.5825 37 -78.5792 38 -78.5792 39 -78.7294 40 -78.7294 41 -78.4485 42 -78.4485 43 -78.5237 44 -78.5237 45 -78.9936 46 -78.9936 47 -78.3632 48 -78.3632 49 -79.3390 50 -80.2386 51 -80.2386 52 -78.8977 53 -78.8977 54 -79.2604 55 -79.2604 56 -80.0272 57 -80.0272 58 -76.9372 59 -76.9372 60 -76.8896 61 -76.8896 62 -76.8097 63 -76.8097 64 -77.0005 65 -77.0005 66 -77.0774 67 -77.0774 68 -76.8395 69 -76.8395 70 -76.1807 71 -76.1807 72 -76.1910 73 -76.1910 74 -78.6263 75 -78.6030 76 -78.0634 77 -80.2105 78 -80.2105 79 -78.2663 80 -78.2663 81 -78.3715 82 -78.3715 83 -80.3556 84 -80.3556 85 -79.5468 86 -78.1278 87 -43.4580 88 -43.0845 89 -43.3397 90 -43.3397 91 -43.4269 92 -43.4269 93 -42.7724 94 -42.7724 95 -42.4261 96 -42.4261 97 -43.0362 98 -43.0362 99 -42.9861 100 -42.9861 101 -43.7119 102 -43.7119 103 -42.6639 104 -42.6639 105 -42.4046 106 -42.6301 107 -42.2933 108 -41.0363 109 -42.5436 110 -42.3306 111 -43.1879 112 -43.1879 113 -43.4071 114 -43.4071 115 -41.8797 116 -41.8797 117 -41.4859 118 -41.4859 119 -41.8899 120 -41.8899 121 -41.5031 122 -41.5031 123 -43.6647 124 -43.6647 125 -43.7777 126 -43.7777 127 -42.8951 128 -41.9598 129 -43.4404 130 -42.1897 E-fermi : -2.5860 XC(G=0): -3.8919 alpha+bet : -3.0568 Fermi energy: -2.5860458469 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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300 2.2005 0.00000 301 2.2773 0.00000 302 2.3381 0.00000 303 2.3790 0.00000 304 2.4129 0.00000 305 2.5382 0.00000 306 2.6205 0.00000 307 2.6506 0.00000 308 2.7413 0.00000 309 2.7674 0.00000 310 2.8047 0.00000 311 2.8150 0.00000 312 2.8331 0.00000 313 2.8833 0.00000 314 2.9501 0.00000 315 2.9739 0.00000 316 3.0346 0.00000 317 3.0712 0.00000 318 3.1220 0.00000 319 3.1264 0.00000 320 3.1781 0.00000 321 3.2376 0.00000 322 3.2478 0.00000 323 3.3042 0.00000 324 3.3322 0.00000 325 3.3605 0.00000 326 3.4226 0.00000 327 3.4656 0.00000 328 3.4806 0.00000 329 3.5505 0.00000 330 3.5564 0.00000 331 3.6066 0.00000 332 3.6296 0.00000 333 3.6339 0.00000 334 3.6524 0.00000 335 3.6743 0.00000 336 3.6940 0.00000 337 3.7212 0.00000 338 3.7396 0.00000 339 3.7639 0.00000 340 3.8079 0.00000 341 3.8237 0.00000 342 3.8791 0.00000 343 3.9297 0.00000 344 3.9687 0.00000 345 4.0247 0.00000 346 4.0373 0.00000 347 4.0389 0.00000 348 4.0467 0.00000 349 4.0644 0.00000 350 4.1012 0.00000 351 4.1277 0.00000 352 4.1357 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8673 2.00000 2 -33.2744 2.00000 3 -33.2743 2.00000 4 -33.2660 2.00000 5 -32.7063 2.00000 6 -32.6675 2.00000 7 -32.3798 2.00000 8 -32.3795 2.00000 9 -27.5359 2.00000 10 -27.5294 2.00000 11 -27.1887 2.00000 12 -27.1828 2.00000 13 -25.4936 2.00000 14 -25.4864 2.00000 15 -25.4322 2.00000 16 -25.4271 2.00000 17 -24.9835 2.00000 18 -24.9816 2.00000 19 -24.7668 2.00000 20 -24.7643 2.00000 21 -24.7402 2.00000 22 -24.7371 2.00000 23 -24.5455 2.00000 24 -24.5434 2.00000 25 -24.2216 2.00000 26 -24.0540 2.00000 27 -23.9571 2.00000 28 -23.9406 2.00000 29 -23.7289 2.00000 30 -23.7004 2.00000 31 -23.4033 2.00000 32 -23.3861 2.00000 33 -23.3723 2.00000 34 -23.3449 2.00000 35 -23.3438 2.00000 36 -23.2894 2.00000 37 -23.2074 2.00000 38 -23.1981 2.00000 39 -23.0832 2.00000 40 -23.0442 2.00000 41 -23.0331 2.00000 42 -23.0197 2.00000 43 -22.9577 2.00000 44 -22.9529 2.00000 45 -22.9503 2.00000 46 -22.8676 2.00000 47 -22.8619 2.00000 48 -22.8486 2.00000 49 -22.8415 2.00000 50 -22.5630 2.00000 51 -21.3960 2.00000 52 -21.3796 2.00000 53 -21.3526 2.00000 54 -21.3459 2.00000 55 -21.3172 2.00000 56 -21.3099 2.00000 57 -21.2725 2.00000 58 -21.2528 2.00000 59 -21.2484 2.00000 60 -21.2318 2.00000 61 -21.2298 2.00000 62 -21.2209 2.00000 63 -17.9374 2.00000 64 -17.9164 2.00000 65 -17.8474 2.00000 66 -17.8250 2.00000 67 -17.8157 2.00000 68 -17.7630 2.00000 69 -17.6337 2.00000 70 -17.3360 2.00000 71 -17.3111 2.00000 72 -17.2193 2.00000 73 -17.1338 2.00000 74 -16.8266 2.00000 75 -16.7994 2.00000 76 -16.7963 2.00000 77 -16.7814 2.00000 78 -16.7741 2.00000 79 -16.7347 2.00000 80 -16.7052 2.00000 81 -16.7017 2.00000 82 -16.5215 2.00000 83 -16.2427 2.00000 84 -16.2048 2.00000 85 -16.1914 2.00000 86 -16.1858 2.00000 87 -16.1790 2.00000 88 -16.0958 2.00000 89 -15.9357 2.00000 90 -15.9223 2.00000 91 -15.9059 2.00000 92 -15.8997 2.00000 93 -15.8786 2.00000 94 -15.8738 2.00000 95 -13.4341 2.00000 96 -13.2849 2.00000 97 -13.1722 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2.00000 246 -5.1018 2.00000 247 -5.0960 2.00000 248 -5.0880 2.00000 249 -5.0674 2.00000 250 -5.0460 2.00000 251 -5.0396 2.00000 252 -5.0339 2.00000 253 -5.0130 2.00000 254 -4.9720 2.00000 255 -4.9476 2.00000 256 -4.9360 2.00000 257 -4.8975 2.00000 258 -4.8734 2.00000 259 -4.8565 2.00000 260 -4.8516 2.00000 261 -4.8111 2.00000 262 -4.8084 2.00000 263 -4.7889 2.00000 264 -4.7717 2.00000 265 -4.7313 2.00000 266 -4.6061 2.00000 267 -4.5828 2.00000 268 -4.4668 2.00000 269 -3.7419 2.00000 270 -3.6719 2.00000 271 -3.5789 2.00000 272 -3.5349 2.00000 273 -3.0628 2.00000 274 -3.0423 2.00000 275 -3.0065 2.00000 276 -2.9926 2.00000 277 -2.9638 2.00000 278 -2.9215 2.00000 279 -2.9212 2.00000 280 -2.8958 2.00000 281 -0.1117 0.00000 282 -0.0504 0.00000 283 0.5371 0.00000 284 0.6772 0.00000 285 0.7225 0.00000 286 0.8881 0.00000 287 0.9313 0.00000 288 1.1985 0.00000 289 1.5682 0.00000 290 1.6799 0.00000 291 1.6871 0.00000 292 1.7359 0.00000 293 1.8152 0.00000 294 1.8266 0.00000 295 1.9055 0.00000 296 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----------------------------------------------------------------------------------- 7.92558 8.02780 1.62837 -0.004022 0.000000 0.011203 4.49274 8.02780 4.10960 -0.013392 0.000000 -0.006486 5.66931 13.13124 4.45406 -0.023705 -0.019904 0.023618 5.66931 2.92436 4.45406 -0.023705 0.019904 0.023618 0.13094 0.00000 4.26962 0.001781 0.000000 -0.008573 3.50390 0.00000 1.37189 -0.009628 0.000000 -0.006616 2.88811 4.97308 2.18108 0.019465 0.003571 0.000773 2.88811 11.08252 2.18108 0.019465 -0.003571 0.000773 8.93594 12.20368 3.29650 -0.007121 -0.025920 -0.010585 8.93594 3.85192 3.29650 -0.007121 0.025920 -0.010585 1.33179 12.12124 8.00080 0.009289 0.015278 -0.001110 1.33179 3.93436 8.00080 0.009289 -0.015278 -0.001110 8.39043 0.00000 8.29038 -0.026165 0.000000 0.046792 3.48811 8.02780 8.00507 0.015165 0.000000 0.013302 6.07936 11.88616 8.23532 0.029601 -0.001055 -0.008279 6.07936 4.16944 8.23532 0.029601 0.001055 -0.008279 8.51672 13.36076 6.16696 0.048856 0.059783 -0.037403 8.51672 2.69484 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-0.015834 -0.015355 0.44279 2.14897 1.55861 -0.026532 -0.005033 -0.016586 0.44279 13.90663 1.55861 -0.026532 0.005033 -0.016586 4.45732 13.48006 9.35234 -0.016724 0.009001 0.014883 4.45732 2.57554 9.35234 -0.016724 -0.009001 0.014883 5.97190 14.10600 9.32490 -0.002794 0.010454 -0.013914 5.97190 1.94960 9.32490 -0.002794 -0.010454 -0.013914 9.25959 10.62692 9.19101 -0.029623 -0.001887 0.020028 9.25959 5.42868 9.19101 -0.029623 0.001887 0.020028 1.10761 9.89565 9.03921 -0.014724 0.010731 -0.002074 1.10761 6.15995 9.03921 -0.014724 -0.010731 -0.002074 7.25032 2.15406 1.75958 0.009677 -0.052245 0.005582 7.25032 13.90154 1.75958 0.009677 0.052245 0.005582 6.86130 3.69675 1.46149 0.031973 -0.026786 0.035367 6.86130 12.35885 1.46149 0.031973 0.026786 0.035367 5.89815 0.00000 3.82420 -0.003101 0.000000 -0.050560 0.89694 0.00000 12.04347 -0.002694 0.000000 -0.025521 4.57004 0.00000 4.66712 -0.026178 0.000000 -0.008800 2.43820 0.00000 11.76248 -0.075360 0.000000 0.002611 ----------------------------------------------------------------------------------- total drift: -0.179261 0.000000 -0.120554 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1399979065 eV energy without entropy= -680.1399979065 energy(sigma->0) = -680.13999791 d Force = 0.2825231E-02[ 0.194E-02, 0.371E-02] d Energy = 0.3075789E-02-0.251E-03 d Force = 0.3139245E+01[ 0.314E+01, 0.313E+01] d Ewald = 0.3139241E+01 0.325E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003076 1 .order -0.002825 -0.003708 -0.001942 (g-gl).g = 0.222E-01 g.g = 0.174E-01 gl.gl = 0.204E-01 g(Force) = 0.174E-01 g(Stress)= 0.000E+00 ortho =-0.311E-03 gamma = 1.08737 trial = 0.21759 opt step = 0.45697 (harmonic = 0.45697) maximal distance =0.01019307 next E = -680.140816 (d E = -0.00389) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.8419605E-03 (-0.1324310E+00) number of electron 560.0000048 magnetization augmentation part 34.9337658 magnetization free energy = -0.670558113778E+03 energy without entropy= -0.670558113778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2804441E-02 (-0.3231893E-02) number of electron 560.0000048 magnetization augmentation part 34.9340220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9072 0.9072 free energy = -0.670560918219E+03 energy without entropy= -0.670560918219E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1557020E-03 (-0.8242449E-04) number of electron 560.0000048 magnetization augmentation part 34.9337429 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4085 1.0255 1.7915 free energy = -0.670560762517E+03 energy without entropy= -0.670560762517E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 124( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1859370E-04 (-0.7471129E-04) number of electron 560.0000048 magnetization augmentation part 34.9337429 magnetization free energy = -0.670560743923E+03 energy without entropy= -0.670560743923E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1623 2 -39.9738 3 -39.6393 4 -39.6393 5 -39.9541 6 -40.5516 7 -40.5511 8 -40.5511 9 -44.2251 10 -44.2251 11 -42.3547 12 -42.3547 13 -42.3856 14 -42.4592 15 -42.2996 16 -42.2996 17 -99.1288 18 -99.1288 19 -98.8426 20 -98.8426 21 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3.4220 0.00000 327 3.4663 0.00000 328 3.4797 0.00000 329 3.5485 0.00000 330 3.5580 0.00000 331 3.6078 0.00000 332 3.6297 0.00000 333 3.6332 0.00000 334 3.6510 0.00000 335 3.6705 0.00000 336 3.6915 0.00000 337 3.7213 0.00000 338 3.7389 0.00000 339 3.7630 0.00000 340 3.8060 0.00000 341 3.8210 0.00000 342 3.8786 0.00000 343 3.9306 0.00000 344 3.9635 0.00000 345 4.0260 0.00000 346 4.0370 0.00000 347 4.0386 0.00000 348 4.0452 0.00000 349 4.0630 0.00000 350 4.0996 0.00000 351 4.1242 0.00000 352 4.1362 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8607 2.00000 2 -33.2728 2.00000 3 -33.2728 2.00000 4 -33.2681 2.00000 5 -32.7006 2.00000 6 -32.6698 2.00000 7 -32.3812 2.00000 8 -32.3809 2.00000 9 -27.5308 2.00000 10 -27.5243 2.00000 11 -27.1831 2.00000 12 -27.1771 2.00000 13 -25.5014 2.00000 14 -25.4942 2.00000 15 -25.4337 2.00000 16 -25.4287 2.00000 17 -24.9828 2.00000 18 -24.9809 2.00000 19 -24.7677 2.00000 20 -24.7652 2.00000 21 -24.7415 2.00000 22 -24.7386 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6.07632 3.84188 0.005191 0.082738 -0.032634 1.32054 11.06283 4.88687 0.002164 -0.002501 -0.038858 1.32054 4.99277 4.88687 0.002164 0.002501 -0.038858 5.34967 8.02780 9.83429 0.000348 0.000000 -0.072638 6.27122 8.02780 8.57625 0.013264 0.000000 0.003347 6.25018 0.00000 6.39933 0.006649 0.000000 0.002291 1.04223 0.00000 9.79189 -0.005778 0.000000 0.021897 5.73726 0.00000 7.88124 0.011482 0.000000 -0.002020 1.57359 0.00000 8.31876 0.017179 0.000000 -0.001201 1.45849 2.60411 2.64850 -0.033575 0.011532 -0.013670 1.45849 13.45149 2.64850 -0.033575 -0.011532 -0.013670 0.44003 2.14723 1.55855 -0.024960 -0.006492 -0.017518 0.44003 13.90837 1.55855 -0.024960 0.006492 -0.017518 4.45752 13.47960 9.35183 -0.012758 0.007852 0.012413 4.45752 2.57600 9.35183 -0.012758 -0.007852 0.012413 5.97214 14.10459 9.32527 0.010673 0.021621 -0.002886 5.97214 1.95101 9.32527 0.010673 -0.021621 -0.002886 9.25938 10.62911 9.18980 -0.032885 -0.002687 0.026749 9.25938 5.42649 9.18980 -0.032885 0.002687 0.026749 1.10728 9.89680 9.03937 -0.011298 0.004444 0.004898 1.10728 6.15880 9.03937 -0.011298 -0.004444 0.004898 7.24680 2.15386 1.76015 0.014595 -0.042948 0.008487 7.24680 13.90174 1.76015 0.014595 0.042948 0.008487 6.86127 3.69707 1.45993 0.032773 -0.028425 0.040494 6.86127 12.35853 1.45993 0.032773 0.028425 0.040494 5.89700 0.00000 3.82552 -0.000331 0.000000 -0.059928 0.89034 0.00000 12.04408 0.001216 0.000000 -0.031822 4.56925 0.00000 4.66843 -0.039915 0.000000 -0.011093 2.43303 0.00000 11.76561 -0.146071 0.000000 -0.032547 ----------------------------------------------------------------------------------- total drift: -0.170716 0.000000 -0.077803 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1418412484 eV energy without entropy= -680.1418412484 energy(sigma->0) = -680.14184125 d Force = 0.1377691E-02[ 0.618E-03, 0.214E-02] d Energy = 0.1843342E-02-0.466E-03 d Force = 0.3465886E+01[ 0.347E+01, 0.346E+01] d Ewald = 0.3465884E+01 0.196E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2909861E-02 (-0.6052423E-01) number of electron 560.0000042 magnetization augmentation part 34.9333247 magnetization free energy = -0.670563672378E+03 energy without entropy= -0.670563672378E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1411693E-02 (-0.1695350E-02) number of electron 560.0000042 magnetization augmentation part 34.9327273 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1381 1.1381 free energy = -0.670565084070E+03 energy without entropy= -0.670565084070E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1432645E-03 (-0.5139952E-04) number of electron 560.0000042 magnetization augmentation part 34.9328967 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 1.0202 1.8664 free energy = -0.670564940806E+03 energy without entropy= -0.670564940806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 125( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.2391591E-04 (-0.2340179E-04) number of electron 560.0000042 magnetization augmentation part 34.9328967 magnetization free energy = -0.670564916890E+03 energy without entropy= -0.670564916890E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1588 2 -39.9704 3 -39.6387 4 -39.6387 5 -39.9583 6 -40.5550 7 -40.5526 8 -40.5526 9 -44.2274 10 -44.2274 11 -42.3453 12 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-0.007106 1.10694 9.89753 9.03953 0.005187 -0.004099 0.012395 1.10694 6.15807 9.03953 0.005187 0.004099 0.012395 7.24492 2.15320 1.76058 0.017874 -0.008456 0.014025 7.24492 13.90240 1.76058 0.017874 0.008456 0.014025 6.86168 3.69690 1.45953 -0.008303 0.006424 0.004299 6.86168 12.35870 1.45953 -0.008303 -0.006424 0.004299 5.89632 0.00000 3.82552 -0.018945 0.000000 -0.005092 0.88649 0.00000 12.04404 -0.006357 0.000000 -0.023780 4.56828 0.00000 4.66906 -0.036215 0.000000 -0.006760 2.42813 0.00000 11.76703 -0.054998 0.000000 0.012763 ----------------------------------------------------------------------------------- total drift: -0.103213 0.000000 -0.090930 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1456218176 eV energy without entropy= -680.1456218176 energy(sigma->0) = -680.14562182 d Force = 0.3588420E-02[ 0.169E-02, 0.548E-02] d Energy = 0.3780569E-02-0.192E-03 d Force = 0.2261189E+00[ 0.222E+00, 0.230E+00] d Ewald = 0.2261188E+00 0.132E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003781 1 .order -0.003588 -0.005482 -0.001695 (g-gl).g = 0.920E-02 g.g = 0.193E-01 gl.gl = 0.174E-01 g(Force) = 0.193E-01 g(Stress)= 0.000E+00 ortho = 0.258E-02 gamma = 0.52930 trial = 0.26546 opt step = 0.38429 (harmonic = 0.38429) maximal distance =0.00529615 next E = -680.145809 (d E = -0.00397) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.3547131E-03 (-0.1212993E-01) number of electron 560.0000040 magnetization augmentation part 34.9326952 magnetization free energy = -0.670565295519E+03 energy without entropy= -0.670565295519E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2803557E-03 (-0.3383989E-03) number of electron 560.0000040 magnetization augmentation part 34.9323690 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 1.1701 free energy = -0.670565575875E+03 energy without entropy= -0.670565575875E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 126( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.3332629E-04 (-0.9448571E-05) number of electron 560.0000040 magnetization augmentation part 34.9323690 magnetization free energy = -0.670565542548E+03 energy without entropy= -0.670565542548E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1577 2 -39.9690 3 -39.6382 4 -39.6382 5 -39.9604 6 -40.5569 7 -40.5536 8 -40.5536 9 -44.2285 10 -44.2285 11 -42.3403 12 -42.3403 13 -42.3877 14 -42.4441 15 -42.2985 16 -42.2985 17 -99.1244 18 -99.1244 19 -98.8330 20 -98.8330 21 -97.0975 22 -97.0975 23 -97.1110 24 -97.1110 25 -98.2717 26 -98.2408 27 -98.2118 28 -98.2118 29 -98.0573 30 -97.5105 31 -98.1809 32 -98.1809 33 -78.3342 34 -78.3342 35 -78.5804 36 -78.5804 37 -78.5617 38 -78.5617 39 -78.7428 40 -78.7428 41 -78.4435 42 -78.4435 43 -78.4977 44 -78.4977 45 -79.0076 46 -79.0076 47 -78.3710 48 -78.3710 49 -79.3271 50 -80.2370 51 -80.2370 52 -78.8969 53 -78.8969 54 -79.2551 55 -79.2551 56 -80.0281 57 -80.0281 58 -76.9082 59 -76.9082 60 -76.9055 61 -76.9055 62 -76.8167 63 -76.8167 64 -76.9938 65 -76.9938 66 -77.0595 67 -77.0595 68 -76.8505 69 -76.8505 70 -76.1861 71 -76.1861 72 -76.1978 73 -76.1978 74 -78.6245 75 -78.5999 76 -78.0669 77 -80.2140 78 -80.2140 79 -78.2631 80 -78.2631 81 -78.3700 82 -78.3700 83 -80.3561 84 -80.3561 85 -79.5563 86 -78.1255 87 -43.4437 88 -43.0764 89 -43.3253 90 -43.3253 91 -43.4179 92 -43.4179 93 -42.7710 94 -42.7710 95 -42.4257 96 -42.4257 97 -43.0001 98 -43.0001 99 -42.9979 100 -42.9979 101 -43.6765 102 -43.6765 103 -42.6828 104 -42.6828 105 -42.4138 106 -42.6334 107 -42.2881 108 -41.0433 109 -42.5429 110 -42.3349 111 -43.2047 112 -43.2047 113 -43.4093 114 -43.4093 115 -41.8696 116 -41.8696 117 -41.4874 118 -41.4874 119 -41.8695 120 -41.8695 121 -41.5108 122 -41.5108 123 -43.6524 124 -43.6524 125 -43.8032 126 -43.8032 127 -42.8805 128 -41.9643 129 -43.4498 130 -42.2047 E-fermi : -2.5818 XC(G=0): -3.8828 alpha+bet : -3.0568 Fermi energy: -2.5818482503 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8562 2.00000 2 -33.2752 2.00000 3 -33.2752 2.00000 4 -33.2734 2.00000 5 -32.6959 2.00000 6 -32.6761 2.00000 7 -32.3801 2.00000 8 -32.3798 2.00000 9 -27.5282 2.00000 10 -27.5216 2.00000 11 -27.1717 2.00000 12 -27.1656 2.00000 13 -25.4988 2.00000 14 -25.4917 2.00000 15 -25.4348 2.00000 16 -25.4297 2.00000 17 -24.9839 2.00000 18 -24.9820 2.00000 19 -24.7713 2.00000 20 -24.7691 2.00000 21 -24.7364 2.00000 22 -24.7330 2.00000 23 -24.5402 2.00000 24 -24.5381 2.00000 25 -24.2238 2.00000 26 -24.0415 2.00000 27 -23.9455 2.00000 28 -23.9289 2.00000 29 -23.7261 2.00000 30 -23.6970 2.00000 31 -23.4056 2.00000 32 -23.3706 2.00000 33 -23.3575 2.00000 34 -23.3477 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0.991E+02 -.461E-15 0.189E+03 -.772E+01 0.000E+00 -.355E+01 0.163E-02 0.393E-13 -.609E-03 ----------------------------------------------------------------------------------------------- 0.799E+02 0.396E-10 0.161E+03 0.126E-11 0.228E-12 0.668E-11 -.801E+02 0.000E+00 -.161E+03 0.480E-01 -.153E-10 -.165E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92423 8.02780 1.63117 -0.004490 0.000000 0.005316 4.48896 8.02780 4.10727 -0.011859 0.000000 -0.007120 5.66775 13.13543 4.45709 -0.026181 -0.030180 0.025613 5.66775 2.92017 4.45709 -0.026181 0.030180 0.025613 0.12899 0.00000 4.27055 0.007596 0.000000 -0.010131 3.50079 0.00000 1.36950 -0.015557 0.000000 -0.006601 2.88898 4.96920 2.18241 0.019479 0.008802 0.000124 2.88898 11.08640 2.18241 0.019479 -0.008802 0.000124 8.93435 12.20439 3.29566 -0.007704 -0.031841 -0.013603 8.93435 3.85121 3.29566 -0.007704 0.031841 -0.013603 1.33455 12.12128 7.99960 0.017773 0.009586 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1.45935 -0.025859 0.021235 -0.011216 6.86186 12.35878 1.45935 -0.025859 -0.021235 -0.011216 5.89602 0.00000 3.82552 -0.026692 0.000000 0.018532 0.88476 0.00000 12.04402 -0.008133 0.000000 -0.021499 4.56784 0.00000 4.66934 -0.033834 0.000000 -0.004357 2.42593 0.00000 11.76767 -0.014022 0.000000 0.033524 ----------------------------------------------------------------------------------- total drift: -0.091372 0.000000 -0.101528 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1460697044 eV energy without entropy= -680.1460697044 energy(sigma->0) = -680.14606970 d Force = 0.4347604E-03[ 0.111E-03, 0.759E-03] d Energy = 0.4478868E-03-0.131E-04 d Force = 0.9852000E-01[ 0.977E-01, 0.994E-01] d Ewald = 0.9851931E-01 0.692E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2025723E-02 (-0.5402408E-01) number of electron 560.0000037 magnetization augmentation part 34.9321379 magnetization free energy = -0.670567601597E+03 energy without entropy= -0.670567601597E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1083580E-02 (-0.1244322E-02) number of electron 560.0000037 magnetization augmentation part 34.9319857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9914 0.9914 free energy = -0.670568685177E+03 energy without entropy= -0.670568685177E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 127( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7887887E-04 (-0.3330435E-04) number of electron 560.0000037 magnetization augmentation part 34.9319857 magnetization free energy = -0.670568606298E+03 energy without entropy= -0.670568606298E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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----------------------------------------------------------------------------------- 7.92382 8.02780 1.63198 -0.004213 0.000000 0.005026 4.48778 8.02780 4.10655 -0.010763 0.000000 -0.005604 5.66686 13.13593 4.45834 -0.022958 -0.031576 0.024776 5.66686 2.91967 4.45834 -0.022958 0.031576 0.024776 0.12862 0.00000 4.27058 0.006327 0.000000 -0.008256 3.49973 0.00000 1.36876 -0.014473 0.000000 -0.007059 2.88958 4.96840 2.18275 0.019050 0.008248 0.000116 2.88958 11.08720 2.18275 0.019050 -0.008248 0.000116 8.93381 12.20389 3.29516 -0.007629 -0.015177 -0.008046 8.93381 3.85171 3.29516 -0.007629 0.015177 -0.008046 1.33554 12.12151 7.99919 0.015091 0.007728 -0.006817 1.33554 3.93409 7.99919 0.015091 -0.007728 -0.006817 8.38933 0.00000 8.29369 -0.018516 0.000000 0.029005 3.48918 8.02780 8.00649 0.004531 0.000000 0.001015 6.08300 11.88470 8.23519 0.005595 -0.009714 -0.016977 6.08300 4.17090 8.23519 0.005595 0.009714 -0.016977 8.51870 13.36039 6.16604 -0.015420 -0.048325 0.029950 8.51870 2.69521 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-0.001158 0.43540 2.14463 1.55774 -0.019299 -0.011953 -0.015980 0.43540 13.91097 1.55774 -0.019299 0.011953 -0.015980 4.45730 13.47930 9.35155 -0.005502 0.004146 0.000255 4.45730 2.57630 9.35155 -0.005502 -0.004146 0.000255 5.97280 14.10361 9.32551 -0.008229 0.011720 -0.019146 5.97280 1.95199 9.32551 -0.008229 -0.011720 -0.019146 9.25841 10.63158 9.18868 0.017831 -0.021434 -0.022314 9.25841 5.42402 9.18868 0.017831 0.021434 -0.022314 1.10670 9.89832 9.03994 0.002961 -0.001866 0.004663 1.10670 6.15728 9.03994 0.002961 0.001866 0.004663 7.24288 2.15248 1.76135 0.013193 -0.004494 0.008655 7.24288 13.90312 1.76135 0.013193 0.004494 0.008655 6.86182 3.69698 1.45888 -0.031165 0.017738 -0.015121 6.86182 12.35862 1.45888 -0.031165 -0.017738 -0.015121 5.89511 0.00000 3.82578 -0.030734 0.000000 0.035946 0.88162 0.00000 12.04368 -0.034112 0.000000 0.003983 4.56660 0.00000 4.66977 -0.002062 0.000000 0.000676 2.42188 0.00000 11.76925 0.030326 0.000000 0.052553 ----------------------------------------------------------------------------------- total drift: -0.058636 0.000000 -0.040987 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1489322040 eV energy without entropy= -680.1489322040 energy(sigma->0) = -680.14893220 d Force = 0.2838163E-02[ 0.213E-02, 0.355E-02] d Energy = 0.2862500E-02-0.243E-04 d Force =-0.7925801E+00[-0.792E+00,-0.793E+00] d Ewald =-0.7925803E+00 0.202E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002862 1 .order -0.002838 -0.003546 -0.002131 (g-gl).g = 0.139E-01 g.g = 0.116E-01 gl.gl = 0.193E-01 g(Force) = 0.116E-01 g(Stress)= 0.000E+00 ortho = 0.933E-03 gamma = 0.72148 trial = 0.28923 opt step = 0.72482 (harmonic = 0.72482) maximal distance =0.00762343 next E = -680.150512 (d E = -0.00444) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2968258E-03 (-0.1217186E+00) number of electron 560.0000033 magnetization augmentation part 34.9317499 magnetization free energy = -0.670568388351E+03 energy without entropy= -0.670568388351E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2338543E-02 (-0.2731807E-02) number of electron 560.0000033 magnetization augmentation part 34.9316057 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0187 1.0187 free energy = -0.670570726894E+03 energy without entropy= -0.670570726894E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1731044E-03 (-0.8025744E-04) number of electron 560.0000033 magnetization augmentation part 34.9316658 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5097 1.0507 1.9687 free energy = -0.670570553790E+03 energy without entropy= -0.670570553790E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 128( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3762016E-04 (-0.5504681E-04) number of electron 560.0000033 magnetization augmentation part 34.9316658 magnetization free energy = -0.670570516170E+03 energy without entropy= -0.670570516170E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1538 2 -39.9582 3 -39.6378 4 -39.6378 5 -39.9554 6 -40.5614 7 -40.5555 8 -40.5555 9 -44.2315 10 -44.2315 11 -42.3334 12 -42.3334 13 -42.3850 14 -42.4323 15 -42.3037 16 -42.3037 17 -99.1093 18 -99.1093 19 -98.8274 20 -98.8274 21 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-0.012768 0.007962 -0.011657 1.10657 6.15657 9.04045 -0.012768 -0.007962 -0.011657 7.24107 2.15186 1.76222 0.004111 -0.024636 -0.002208 7.24107 13.90374 1.76222 0.004111 0.024636 -0.002208 6.86175 3.69721 1.45817 -0.037121 0.011577 -0.019825 6.86175 12.35839 1.45817 -0.037121 -0.011577 -0.019825 5.89375 0.00000 3.82617 -0.035020 0.000000 0.061546 0.87689 0.00000 12.04317 -0.078659 0.000000 0.045970 4.56474 0.00000 4.67043 0.046497 0.000000 0.007984 2.41578 0.00000 11.77164 0.096457 0.000000 0.082608 ----------------------------------------------------------------------------------- total drift: -0.185897 0.000000 0.013273 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1505313369 eV energy without entropy= -680.1505313369 energy(sigma->0) = -680.15053134 d Force = 0.1325943E-02[-0.557E-03, 0.321E-02] d Energy = 0.1599133E-02-0.273E-03 d Force =-0.1192275E+01[-0.119E+01,-0.119E+01] d Ewald =-0.1192276E+01 0.447E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1672043E-02 (-0.2207706E-01) number of electron 560.0000032 magnetization augmentation part 34.9324593 magnetization free energy = -0.670572225833E+03 energy without entropy= -0.670572225833E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4550648E-03 (-0.5277094E-03) number of electron 560.0000032 magnetization augmentation part 34.9323495 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9532 0.9532 free energy = -0.670572680898E+03 energy without entropy= -0.670572680898E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 129( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 0.2523460E-04 (-0.1246105E-04) number of electron 560.0000032 magnetization augmentation part 34.9323495 magnetization free energy = -0.670572655664E+03 energy without entropy= -0.670572655664E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1526 2 -39.9561 3 -39.6367 4 -39.6367 5 -39.9530 6 -40.5618 7 -40.5555 8 -40.5555 9 -44.2311 10 -44.2311 11 -42.3339 12 -42.3339 13 -42.3843 14 -42.4325 15 -42.3024 16 -42.3024 17 -99.1089 18 -99.1089 19 -98.8274 20 -98.8274 21 -97.0999 22 -97.0999 23 -97.1120 24 -97.1120 25 -98.2715 26 -98.2434 27 -98.2101 28 -98.2101 29 -98.0609 30 -97.5176 31 -98.1848 32 -98.1848 33 -78.3419 34 -78.3419 35 -78.5737 36 -78.5737 37 -78.5664 38 -78.5664 39 -78.7087 40 -78.7087 41 -78.4270 42 -78.4270 43 -78.4992 44 -78.4992 45 -78.9936 46 -78.9936 47 -78.3594 48 -78.3594 49 -79.3138 50 -80.2346 51 -80.2346 52 -78.8874 53 -78.8874 54 -79.2575 55 -79.2575 56 -80.0283 57 -80.0283 58 -76.9113 59 -76.9113 60 -76.9067 61 -76.9067 62 -76.8174 63 -76.8174 64 -77.0052 65 -77.0052 66 -77.0540 67 -77.0540 68 -76.8597 69 -76.8597 70 -76.1845 71 -76.1845 72 -76.1839 73 -76.1839 74 -78.6289 75 -78.6016 76 -78.0601 77 -80.2178 78 -80.2178 79 -78.2662 80 -78.2662 81 -78.3615 82 -78.3615 83 -80.3558 84 -80.3558 85 -79.5500 86 -78.1329 87 -43.4284 88 -43.0666 89 -43.2941 90 -43.2941 91 -43.4018 92 -43.4018 93 -42.7540 94 -42.7540 95 -42.3995 96 -42.3995 97 -43.0200 98 -43.0200 99 -42.9814 100 -42.9814 101 -43.6742 102 -43.6742 103 -42.6805 104 -42.6805 105 -42.4218 106 -42.6427 107 -42.2874 108 -41.0242 109 -42.5489 110 -42.3254 111 -43.2164 112 -43.2164 113 -43.4095 114 -43.4095 115 -41.8670 116 -41.8670 117 -41.4875 118 -41.4875 119 -41.8642 120 -41.8642 121 -41.4881 122 -41.4881 123 -43.6669 124 -43.6669 125 -43.8020 126 -43.8020 127 -42.8646 128 -41.9934 129 -43.4251 130 -42.2254 E-fermi : -2.5778 XC(G=0): -3.8806 alpha+bet : -3.0568 Fermi energy: -2.5777631393 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -21.4023 2.00000 53 -21.3609 2.00000 54 -21.3519 2.00000 55 -21.2853 2.00000 56 -21.2827 2.00000 57 -21.2626 2.00000 58 -21.2511 2.00000 59 -21.2493 2.00000 60 -21.2423 2.00000 61 -21.2289 2.00000 62 -21.2158 2.00000 63 -17.9236 2.00000 64 -17.9177 2.00000 65 -17.8463 2.00000 66 -17.8263 2.00000 67 -17.8198 2.00000 68 -17.7528 2.00000 69 -17.6371 2.00000 70 -17.3247 2.00000 71 -17.2958 2.00000 72 -17.2057 2.00000 73 -17.1870 2.00000 74 -16.8314 2.00000 75 -16.8048 2.00000 76 -16.8047 2.00000 77 -16.7845 2.00000 78 -16.7776 2.00000 79 -16.7425 2.00000 80 -16.7081 2.00000 81 -16.7046 2.00000 82 -16.5114 2.00000 83 -16.2204 2.00000 84 -16.1948 2.00000 85 -16.1855 2.00000 86 -16.1808 2.00000 87 -16.1576 2.00000 88 -16.0965 2.00000 89 -15.9359 2.00000 90 -15.9205 2.00000 91 -15.9037 2.00000 92 -15.8991 2.00000 93 -15.8776 2.00000 94 -15.8727 2.00000 95 -13.4653 2.00000 96 -13.3258 2.00000 97 -13.1768 2.00000 98 -13.1144 2.00000 99 -13.0294 2.00000 100 -12.9028 2.00000 101 -12.6058 2.00000 102 -12.4864 2.00000 103 -12.4169 2.00000 104 -12.3710 2.00000 105 -12.2553 2.00000 106 -12.2440 2.00000 107 -12.0883 2.00000 108 -11.9942 2.00000 109 -11.9616 2.00000 110 -11.9216 2.00000 111 -11.7649 2.00000 112 -11.6254 2.00000 113 -11.6239 2.00000 114 -11.5750 2.00000 115 -11.5173 2.00000 116 -11.4361 2.00000 117 -11.3563 2.00000 118 -11.2404 2.00000 119 -11.0941 2.00000 120 -11.0491 2.00000 121 -11.0137 2.00000 122 -10.9941 2.00000 123 -10.9235 2.00000 124 -10.8487 2.00000 125 -10.7520 2.00000 126 -10.7406 2.00000 127 -10.7362 2.00000 128 -10.6670 2.00000 129 -10.6162 2.00000 130 -10.6152 2.00000 131 -10.5519 2.00000 132 -10.4959 2.00000 133 -10.4406 2.00000 134 -10.2844 2.00000 135 -10.2579 2.00000 136 -10.1213 2.00000 137 -10.1171 2.00000 138 -10.0982 2.00000 139 -10.0534 2.00000 140 -9.9875 2.00000 141 -9.7036 2.00000 142 -9.6621 2.00000 143 -9.4757 2.00000 144 -9.4399 2.00000 145 -9.3985 2.00000 146 -9.3820 2.00000 147 -9.3547 2.00000 148 -9.2459 2.00000 149 -9.1695 2.00000 150 -8.9496 2.00000 151 -8.9284 2.00000 152 -8.8543 2.00000 153 -8.8399 2.00000 154 -8.6899 2.00000 155 -8.4477 2.00000 156 -8.4060 2.00000 157 -8.3079 2.00000 158 -8.3049 2.00000 159 -8.1906 2.00000 160 -8.1130 2.00000 161 -8.0025 2.00000 162 -7.9995 2.00000 163 -7.9416 2.00000 164 -7.8722 2.00000 165 -7.8657 2.00000 166 -7.8144 2.00000 167 -7.8076 2.00000 168 -7.7844 2.00000 169 -7.7283 2.00000 170 -7.5766 2.00000 171 -7.5691 2.00000 172 -7.5068 2.00000 173 -7.4906 2.00000 174 -7.4675 2.00000 175 -7.4646 2.00000 176 -7.3956 2.00000 177 -7.3529 2.00000 178 -7.3287 2.00000 179 -7.3115 2.00000 180 -7.2774 2.00000 181 -7.2591 2.00000 182 -7.2146 2.00000 183 -7.2019 2.00000 184 -7.1621 2.00000 185 -7.1476 2.00000 186 -7.0775 2.00000 187 -6.9959 2.00000 188 -6.9774 2.00000 189 -6.9527 2.00000 190 -6.9371 2.00000 191 -6.9182 2.00000 192 -6.8549 2.00000 193 -6.7860 2.00000 194 -6.7650 2.00000 195 -6.7348 2.00000 196 -6.6993 2.00000 197 -6.6579 2.00000 198 -6.6250 2.00000 199 -6.5704 2.00000 200 -6.3736 2.00000 201 -6.3505 2.00000 202 -6.3153 2.00000 203 -6.2553 2.00000 204 -6.2522 2.00000 205 -6.2207 2.00000 206 -6.1883 2.00000 207 -6.1273 2.00000 208 -6.1185 2.00000 209 -6.0923 2.00000 210 -6.0918 2.00000 211 -6.0794 2.00000 212 -6.0568 2.00000 213 -6.0350 2.00000 214 -6.0110 2.00000 215 -5.9981 2.00000 216 -5.9886 2.00000 217 -5.9695 2.00000 218 -5.9585 2.00000 219 -5.9348 2.00000 220 -5.9076 2.00000 221 -5.9035 2.00000 222 -5.8843 2.00000 223 -5.8801 2.00000 224 -5.8444 2.00000 225 -5.8408 2.00000 226 -5.8209 2.00000 227 -5.7734 2.00000 228 -5.7441 2.00000 229 -5.7141 2.00000 230 -5.6848 2.00000 231 -5.6516 2.00000 232 -5.6378 2.00000 233 -5.6259 2.00000 234 -5.5526 2.00000 235 -5.4817 2.00000 236 -5.4403 2.00000 237 -5.3320 2.00000 238 -5.3137 2.00000 239 -5.2962 2.00000 240 -5.2503 2.00000 241 -5.1893 2.00000 242 -5.1743 2.00000 243 -5.1521 2.00000 244 -5.1226 2.00000 245 -5.1173 2.00000 246 -5.0746 2.00000 247 -5.0721 2.00000 248 -5.0700 2.00000 249 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300 2.1989 0.00000 301 2.2768 0.00000 302 2.3418 0.00000 303 2.3826 0.00000 304 2.4168 0.00000 305 2.5429 0.00000 306 2.6201 0.00000 307 2.6569 0.00000 308 2.7493 0.00000 309 2.7740 0.00000 310 2.8020 0.00000 311 2.8182 0.00000 312 2.8383 0.00000 313 2.8891 0.00000 314 2.9566 0.00000 315 2.9836 0.00000 316 3.0366 0.00000 317 3.0737 0.00000 318 3.1261 0.00000 319 3.1274 0.00000 320 3.1841 0.00000 321 3.2445 0.00000 322 3.2631 0.00000 323 3.3079 0.00000 324 3.3385 0.00000 325 3.3722 0.00000 326 3.4258 0.00000 327 3.4730 0.00000 328 3.4777 0.00000 329 3.5583 0.00000 330 3.5617 0.00000 331 3.6145 0.00000 332 3.6374 0.00000 333 3.6416 0.00000 334 3.6503 0.00000 335 3.6785 0.00000 336 3.7033 0.00000 337 3.7263 0.00000 338 3.7450 0.00000 339 3.7647 0.00000 340 3.8149 0.00000 341 3.8362 0.00000 342 3.8837 0.00000 343 3.9368 0.00000 344 3.9922 0.00000 345 4.0279 0.00000 346 4.0389 0.00000 347 4.0484 0.00000 348 4.0499 0.00000 349 4.0695 0.00000 350 4.1055 0.00000 351 4.1407 0.00000 352 4.1424 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8513 2.00000 2 -33.2782 2.00000 3 -33.2771 2.00000 4 -33.2771 2.00000 5 -32.6833 2.00000 6 -32.6688 2.00000 7 -32.3787 2.00000 8 -32.3783 2.00000 9 -27.5352 2.00000 10 -27.5289 2.00000 11 -27.1722 2.00000 12 -27.1662 2.00000 13 -25.4774 2.00000 14 -25.4702 2.00000 15 -25.4470 2.00000 16 -25.4420 2.00000 17 -24.9808 2.00000 18 -24.9790 2.00000 19 -24.7718 2.00000 20 -24.7698 2.00000 21 -24.7280 2.00000 22 -24.7244 2.00000 23 -24.5344 2.00000 24 -24.5322 2.00000 25 -24.2081 2.00000 26 -24.0279 2.00000 27 -23.9465 2.00000 28 -23.9301 2.00000 29 -23.7108 2.00000 30 -23.6820 2.00000 31 -23.3920 2.00000 32 -23.3768 2.00000 33 -23.3622 2.00000 34 -23.3570 2.00000 35 -23.3321 2.00000 36 -23.2842 2.00000 37 -23.2109 2.00000 38 -23.2010 2.00000 39 -23.0655 2.00000 40 -23.0252 2.00000 41 -23.0098 2.00000 42 -22.9991 2.00000 43 -22.9720 2.00000 44 -22.9364 2.00000 45 -22.9339 2.00000 46 -22.8615 2.00000 47 -22.8550 2.00000 48 -22.8441 2.00000 49 -22.8324 2.00000 50 -22.5709 2.00000 51 -21.4076 2.00000 52 -21.3970 2.00000 53 -21.3518 2.00000 54 -21.3446 2.00000 55 -21.2951 2.00000 56 -21.2890 2.00000 57 -21.2678 2.00000 58 -21.2578 2.00000 59 -21.2514 2.00000 60 -21.2393 2.00000 61 -21.2279 2.00000 62 -21.2164 2.00000 63 -17.9338 2.00000 64 -17.9150 2.00000 65 -17.8467 2.00000 66 -17.8198 2.00000 67 -17.8117 2.00000 68 -17.7608 2.00000 69 -17.6533 2.00000 70 -17.3230 2.00000 71 -17.2955 2.00000 72 -17.2053 2.00000 73 -17.1506 2.00000 74 -16.8314 2.00000 75 -16.8046 2.00000 76 -16.8040 2.00000 77 -16.7846 2.00000 78 -16.7777 2.00000 79 -16.7437 2.00000 80 -16.7070 2.00000 81 -16.7042 2.00000 82 -16.5338 2.00000 83 -16.2204 2.00000 84 -16.1933 2.00000 85 -16.1869 2.00000 86 -16.1816 2.00000 87 -16.1576 2.00000 88 -16.0984 2.00000 89 -15.9350 2.00000 90 -15.9211 2.00000 91 -15.9038 2.00000 92 -15.8975 2.00000 93 -15.8778 2.00000 94 -15.8728 2.00000 95 -13.4167 2.00000 96 -13.2721 2.00000 97 -13.1707 2.00000 98 -13.1452 2.00000 99 -13.0584 2.00000 100 -12.9799 2.00000 101 -12.6060 2.00000 102 -12.4921 2.00000 103 -12.4147 2.00000 104 -12.3679 2.00000 105 -12.2506 2.00000 106 -12.2395 2.00000 107 -12.0712 2.00000 108 -11.9922 2.00000 109 -11.9814 2.00000 110 -11.9170 2.00000 111 -11.7594 2.00000 112 -11.6388 2.00000 113 -11.6063 2.00000 114 -11.5577 2.00000 115 -11.5452 2.00000 116 -11.4588 2.00000 117 -11.3649 2.00000 118 -11.2554 2.00000 119 -11.0979 2.00000 120 -11.0720 2.00000 121 -10.9296 2.00000 122 -10.8981 2.00000 123 -10.8639 2.00000 124 -10.8629 2.00000 125 -10.8388 2.00000 126 -10.8285 2.00000 127 -10.7937 2.00000 128 -10.6867 2.00000 129 -10.5976 2.00000 130 -10.5859 2.00000 131 -10.5426 2.00000 132 -10.4755 2.00000 133 -10.4175 2.00000 134 -10.2432 2.00000 135 -10.2366 2.00000 136 -10.1233 2.00000 137 -10.1212 2.00000 138 -10.0914 2.00000 139 -10.0623 2.00000 140 -10.0057 2.00000 141 -9.7220 2.00000 142 -9.6795 2.00000 143 -9.5072 2.00000 144 -9.4348 2.00000 145 -9.4013 2.00000 146 -9.3622 2.00000 147 -9.3060 2.00000 148 -9.2450 2.00000 149 -9.0876 2.00000 150 -9.0310 2.00000 151 -8.9056 2.00000 152 -8.9050 2.00000 153 -8.8601 2.00000 154 -8.6637 2.00000 155 -8.4482 2.00000 156 -8.4130 2.00000 157 -8.3189 2.00000 158 -8.3077 2.00000 159 -8.1884 2.00000 160 -8.1035 2.00000 161 -7.9860 2.00000 162 -7.9663 2.00000 163 -7.9148 2.00000 164 -7.8932 2.00000 165 -7.8864 2.00000 166 -7.8131 2.00000 167 -7.7814 2.00000 168 -7.7786 2.00000 169 -7.7183 2.00000 170 -7.5968 2.00000 171 -7.5685 2.00000 172 -7.5280 2.00000 173 -7.5272 2.00000 174 -7.4903 2.00000 175 -7.4778 2.00000 176 -7.4197 2.00000 177 -7.4169 2.00000 178 -7.3129 2.00000 179 -7.2479 2.00000 180 -7.2296 2.00000 181 -7.2072 2.00000 182 -7.1850 2.00000 183 -7.1515 2.00000 184 -7.1201 2.00000 185 -7.1169 2.00000 186 -7.0740 2.00000 187 -7.0424 2.00000 188 -6.9916 2.00000 189 -6.9714 2.00000 190 -6.9488 2.00000 191 -6.9318 2.00000 192 -6.8455 2.00000 193 -6.8312 2.00000 194 -6.8047 2.00000 195 -6.7537 2.00000 196 -6.7483 2.00000 197 -6.6612 2.00000 198 -6.6193 2.00000 199 -6.5787 2.00000 200 -6.3658 2.00000 201 -6.2949 2.00000 202 -6.2692 2.00000 203 -6.2381 2.00000 204 -6.2330 2.00000 205 -6.2208 2.00000 206 -6.1754 2.00000 207 -6.1290 2.00000 208 -6.1151 2.00000 209 -6.1056 2.00000 210 -6.1029 2.00000 211 -6.0908 2.00000 212 -6.0582 2.00000 213 -6.0261 2.00000 214 -6.0135 2.00000 215 -6.0047 2.00000 216 -5.9974 2.00000 217 -5.9748 2.00000 218 -5.9618 2.00000 219 -5.9507 2.00000 220 -5.9294 2.00000 221 -5.9086 2.00000 222 -5.8506 2.00000 223 -5.8378 2.00000 224 -5.8368 2.00000 225 -5.8253 2.00000 226 -5.8153 2.00000 227 -5.7796 2.00000 228 -5.7472 2.00000 229 -5.7469 2.00000 230 -5.7340 2.00000 231 -5.6804 2.00000 232 -5.6486 2.00000 233 -5.6101 2.00000 234 -5.4925 2.00000 235 -5.4768 2.00000 236 -5.3957 2.00000 237 -5.3504 2.00000 238 -5.3178 2.00000 239 -5.2559 2.00000 240 -5.2552 2.00000 241 -5.1929 2.00000 242 -5.1723 2.00000 243 -5.1669 2.00000 244 -5.1311 2.00000 245 -5.1154 2.00000 246 -5.1023 2.00000 247 -5.0970 2.00000 248 -5.0862 2.00000 249 -5.0728 2.00000 250 -5.0414 2.00000 251 -5.0388 2.00000 252 -5.0255 2.00000 253 -5.0070 2.00000 254 -4.9745 2.00000 255 -4.9356 2.00000 256 -4.9217 2.00000 257 -4.8945 2.00000 258 -4.8659 2.00000 259 -4.8537 2.00000 260 -4.8464 2.00000 261 -4.8019 2.00000 262 -4.7926 2.00000 263 -4.7862 2.00000 264 -4.7596 2.00000 265 -4.7310 2.00000 266 -4.6116 2.00000 267 -4.5731 2.00000 268 -4.4691 2.00000 269 -3.7372 2.00000 270 -3.6797 2.00000 271 -3.5749 2.00000 272 -3.5427 2.00000 273 -3.0560 2.00000 274 -3.0440 2.00000 275 -3.0060 2.00000 276 -2.9867 2.00000 277 -2.9654 2.00000 278 -2.9269 2.00000 279 -2.9234 2.00000 280 -2.8940 2.00000 281 -0.1102 0.00000 282 -0.0529 0.00000 283 0.5329 0.00000 284 0.6770 0.00000 285 0.7216 0.00000 286 0.8892 0.00000 287 0.9337 0.00000 288 1.1953 0.00000 289 1.5740 0.00000 290 1.6756 0.00000 291 1.6888 0.00000 292 1.7362 0.00000 293 1.8200 0.00000 294 1.8310 0.00000 295 1.9087 0.00000 296 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----------------------------------------------------------------------------------- 7.92292 8.02780 1.63373 -0.004203 0.000000 0.005137 4.48520 8.02780 4.10497 -0.008976 0.000000 -0.002475 5.66484 13.13685 4.46114 -0.015974 -0.028900 0.022922 5.66484 2.91875 4.46114 -0.015974 0.028900 0.022922 0.12785 0.00000 4.27064 0.005865 0.000000 -0.001800 3.49737 0.00000 1.36715 -0.013930 0.000000 -0.005111 2.89096 4.96670 2.18347 0.021129 0.004996 0.001942 2.89096 11.08890 2.18347 0.021129 -0.004996 0.001942 8.93263 12.20288 3.29409 -0.009186 0.017733 0.006779 8.93263 3.85272 3.29409 -0.009186 -0.017733 0.006779 1.33771 12.12203 7.99823 0.004166 0.004478 -0.012643 1.33771 3.93357 7.99823 0.004166 -0.004478 -0.012643 8.38797 0.00000 8.29664 0.002679 0.000000 -0.007516 3.48994 8.02780 8.00729 -0.001476 0.000000 -0.009752 6.08495 11.88366 8.23454 0.000149 -0.010984 -0.015014 6.08495 4.17194 8.23454 0.000149 0.010984 -0.015014 8.51888 13.35904 6.16604 0.051232 0.029017 0.019462 8.51888 2.69656 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-0.000290 0.43141 2.14239 1.55673 -0.013025 -0.012489 -0.012237 0.43141 13.91321 1.55673 -0.013025 0.012489 -0.012237 4.45697 13.47919 9.35139 0.006702 0.001005 -0.007609 4.45697 2.57641 9.35139 0.006702 -0.001005 -0.007609 5.97323 14.10322 9.32532 -0.022360 -0.000369 -0.028677 5.97323 1.95238 9.32532 -0.022360 0.000369 -0.028677 9.25813 10.63291 9.18731 0.009356 -0.012719 -0.015670 9.25813 5.42269 9.18731 0.009356 0.012719 -0.015670 1.10646 9.89936 9.04061 -0.016686 0.009380 -0.015529 1.10646 6.15624 9.04061 -0.016686 -0.009380 -0.015529 7.24031 2.15147 1.76257 0.000642 -0.030457 -0.005417 7.24031 13.90413 1.76257 0.000642 0.030457 -0.005417 6.86155 3.69737 1.45777 -0.030120 -0.001227 -0.011552 6.86155 12.35823 1.45777 -0.030120 0.001227 -0.011552 5.89300 0.00000 3.82664 -0.032305 0.000000 0.053451 0.87449 0.00000 12.04317 -0.081162 0.000000 0.044279 4.56416 0.00000 4.67074 0.042281 0.000000 0.007409 2.41365 0.00000 11.77305 0.065774 0.000000 0.063967 ----------------------------------------------------------------------------------- total drift: -0.122231 0.000000 0.024112 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1524806162 eV energy without entropy= -680.1524806162 energy(sigma->0) = -680.15248062 d Force = 0.1878346E-02[ 0.175E-02, 0.201E-02] d Energy = 0.1949279E-02-0.709E-04 d Force =-0.1237925E+01[-0.124E+01,-0.124E+01] d Ewald =-0.1237926E+01 0.733E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001949 1 .order -0.001878 -0.002010 -0.001747 (g-gl).g = 0.216E-01 g.g = 0.225E-01 gl.gl = 0.116E-01 g(Force) = 0.225E-01 g(Stress)= 0.000E+00 ortho =-0.128E-02 gamma = 1.86251 trial = 0.09967 opt step = 0.39867 (harmonic = 0.76067) maximal distance =0.00906954 next E = -680.158202 (d E = -0.00767) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2247733E-03 (-0.1959864E+00) number of electron 560.0000027 magnetization augmentation part 34.9344221 magnetization free energy = -0.670572905672E+03 energy without entropy= -0.670572905672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3834778E-02 (-0.4380149E-02) number of electron 560.0000027 magnetization augmentation part 34.9342182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9773 0.9773 free energy = -0.670576740450E+03 energy without entropy= -0.670576740450E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2457021E-03 (-0.1069578E-03) number of electron 560.0000027 magnetization augmentation part 34.9339033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4560 1.0611 1.8510 free energy = -0.670576494748E+03 energy without entropy= -0.670576494748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 130( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5915536E-04 (-0.7957657E-04) number of electron 560.0000027 magnetization augmentation part 34.9339033 magnetization free energy = -0.670576435592E+03 energy without entropy= -0.670576435592E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1458 2 -39.9494 3 -39.6298 4 -39.6298 5 -39.9437 6 -40.5612 7 -40.5538 8 -40.5538 9 -44.2287 10 -44.2287 11 -42.3384 12 -42.3384 13 -42.3834 14 -42.4390 15 -42.2923 16 -42.2923 17 -99.0987 18 -99.0987 19 -98.8249 20 -98.8249 21 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-0.029857 0.014449 -0.028393 1.10611 6.15523 9.04110 -0.029857 -0.014449 -0.028393 7.23806 2.15031 1.76364 -0.007264 -0.048070 -0.014309 7.23806 13.90529 1.76364 -0.007264 0.048070 -0.014309 6.86093 3.69784 1.45658 -0.004740 -0.040550 0.014789 6.86093 12.35776 1.45658 -0.004740 0.040550 0.014789 5.89075 0.00000 3.82803 -0.022336 0.000000 0.028328 0.86730 0.00000 12.04319 -0.096766 0.000000 0.045328 4.56245 0.00000 4.67169 0.027881 0.000000 0.004724 2.40724 0.00000 11.77730 -0.030214 0.000000 0.005036 ----------------------------------------------------------------------------------- total drift: -0.142585 0.000000 0.146883 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1556725083 eV energy without entropy= -680.1556725083 energy(sigma->0) = -680.15567251 d Force = 0.2966710E-02[ 0.693E-03, 0.524E-02] d Energy = 0.3191892E-02-0.225E-03 d Force =-0.3702144E+01[-0.369E+01,-0.371E+01] d Ewald =-0.3702156E+01 0.115E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2095444E-02 (-0.1295537E-01) number of electron 560.0000025 magnetization augmentation part 34.9349603 magnetization free energy = -0.670578590192E+03 energy without entropy= -0.670578590192E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2843377E-03 (-0.3675289E-03) number of electron 560.0000025 magnetization augmentation part 34.9351351 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1059 1.1059 free energy = -0.670578874529E+03 energy without entropy= -0.670578874529E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 131( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.3562812E-04 (-0.1493536E-04) number of electron 560.0000025 magnetization augmentation part 34.9351351 magnetization free energy = -0.670578838901E+03 energy without entropy= -0.670578838901E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1435 2 -39.9485 3 -39.6274 4 -39.6274 5 -39.9425 6 -40.5610 7 -40.5538 8 -40.5538 9 -44.2272 10 -44.2272 11 -42.3375 12 -42.3375 13 -42.3839 14 -42.4410 15 -42.2901 16 -42.2901 17 -99.0997 18 -99.0997 19 -98.8247 20 -98.8247 21 -97.1033 22 -97.1033 23 -97.1146 24 -97.1146 25 -98.2654 26 -98.2371 27 -98.2045 28 -98.2045 29 -98.0565 30 -97.5197 31 -98.1785 32 -98.1785 33 -78.3295 34 -78.3295 35 -78.5749 36 -78.5749 37 -78.5579 38 -78.5579 39 -78.7009 40 -78.7009 41 -78.4311 42 -78.4311 43 -78.4984 44 -78.4984 45 -78.9780 46 -78.9780 47 -78.3584 48 -78.3584 49 -79.3136 50 -80.2375 51 -80.2375 52 -78.8859 53 -78.8859 54 -79.2574 55 -79.2574 56 -80.0275 57 -80.0275 58 -76.9171 59 -76.9171 60 -76.9060 61 -76.9060 62 -76.8195 63 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-12.6152 2.00000 102 -12.4975 2.00000 103 -12.4154 2.00000 104 -12.3709 2.00000 105 -12.2595 2.00000 106 -12.2476 2.00000 107 -12.0896 2.00000 108 -12.0007 2.00000 109 -11.9655 2.00000 110 -11.9276 2.00000 111 -11.7680 2.00000 112 -11.6291 2.00000 113 -11.6274 2.00000 114 -11.5751 2.00000 115 -11.5192 2.00000 116 -11.4401 2.00000 117 -11.3572 2.00000 118 -11.2345 2.00000 119 -11.0871 2.00000 120 -11.0470 2.00000 121 -11.0159 2.00000 122 -10.9975 2.00000 123 -10.9201 2.00000 124 -10.8401 2.00000 125 -10.7536 2.00000 126 -10.7369 2.00000 127 -10.7303 2.00000 128 -10.6702 2.00000 129 -10.6120 2.00000 130 -10.6096 2.00000 131 -10.5467 2.00000 132 -10.4935 2.00000 133 -10.4333 2.00000 134 -10.2796 2.00000 135 -10.2551 2.00000 136 -10.1169 2.00000 137 -10.1144 2.00000 138 -10.0935 2.00000 139 -10.0495 2.00000 140 -9.9810 2.00000 141 -9.6957 2.00000 142 -9.6553 2.00000 143 -9.4767 2.00000 144 -9.4352 2.00000 145 -9.3966 2.00000 146 -9.3799 2.00000 147 -9.3495 2.00000 148 -9.2496 2.00000 149 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300 2.2047 0.00000 301 2.2823 0.00000 302 2.3461 0.00000 303 2.3885 0.00000 304 2.4224 0.00000 305 2.5431 0.00000 306 2.6262 0.00000 307 2.6619 0.00000 308 2.7493 0.00000 309 2.7762 0.00000 310 2.8003 0.00000 311 2.8231 0.00000 312 2.8395 0.00000 313 2.8903 0.00000 314 2.9596 0.00000 315 2.9861 0.00000 316 3.0392 0.00000 317 3.0759 0.00000 318 3.1272 0.00000 319 3.1310 0.00000 320 3.1862 0.00000 321 3.2479 0.00000 322 3.2651 0.00000 323 3.3083 0.00000 324 3.3432 0.00000 325 3.3731 0.00000 326 3.4278 0.00000 327 3.4723 0.00000 328 3.4784 0.00000 329 3.5602 0.00000 330 3.5664 0.00000 331 3.6197 0.00000 332 3.6417 0.00000 333 3.6454 0.00000 334 3.6525 0.00000 335 3.6796 0.00000 336 3.7077 0.00000 337 3.7303 0.00000 338 3.7461 0.00000 339 3.7679 0.00000 340 3.8161 0.00000 341 3.8437 0.00000 342 3.8841 0.00000 343 3.9382 0.00000 344 3.9976 0.00000 345 4.0282 0.00000 346 4.0396 0.00000 347 4.0497 0.00000 348 4.0513 0.00000 349 4.0683 0.00000 350 4.1044 0.00000 351 4.1448 0.00000 352 4.1456 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2.00000 48 -22.8436 2.00000 49 -22.8326 2.00000 50 -22.5659 2.00000 51 -21.3807 2.00000 52 -21.3670 2.00000 53 -21.3591 2.00000 54 -21.3520 2.00000 55 -21.3091 2.00000 56 -21.3050 2.00000 57 -21.2709 2.00000 58 -21.2620 2.00000 59 -21.2590 2.00000 60 -21.2448 2.00000 61 -21.2355 2.00000 62 -21.2282 2.00000 63 -17.9278 2.00000 64 -17.9083 2.00000 65 -17.8401 2.00000 66 -17.8142 2.00000 67 -17.8060 2.00000 68 -17.7549 2.00000 69 -17.6498 2.00000 70 -17.3150 2.00000 71 -17.2868 2.00000 72 -17.1968 2.00000 73 -17.1529 2.00000 74 -16.8299 2.00000 75 -16.8034 2.00000 76 -16.8025 2.00000 77 -16.7829 2.00000 78 -16.7759 2.00000 79 -16.7423 2.00000 80 -16.7047 2.00000 81 -16.7020 2.00000 82 -16.5330 2.00000 83 -16.2135 2.00000 84 -16.1831 2.00000 85 -16.1762 2.00000 86 -16.1741 2.00000 87 -16.1504 2.00000 88 -16.0890 2.00000 89 -15.9264 2.00000 90 -15.9126 2.00000 91 -15.8948 2.00000 92 -15.8883 2.00000 93 -15.8687 2.00000 94 -15.8638 2.00000 95 -13.4072 2.00000 96 -13.2634 2.00000 97 -13.1716 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2.00000 146 -9.3567 2.00000 147 -9.3066 2.00000 148 -9.2460 2.00000 149 -9.0889 2.00000 150 -9.0290 2.00000 151 -8.9077 2.00000 152 -8.9036 2.00000 153 -8.8616 2.00000 154 -8.6624 2.00000 155 -8.4495 2.00000 156 -8.4140 2.00000 157 -8.3211 2.00000 158 -8.3078 2.00000 159 -8.1850 2.00000 160 -8.1003 2.00000 161 -7.9873 2.00000 162 -7.9677 2.00000 163 -7.9133 2.00000 164 -7.8922 2.00000 165 -7.8860 2.00000 166 -7.8084 2.00000 167 -7.7760 2.00000 168 -7.7740 2.00000 169 -7.7129 2.00000 170 -7.5959 2.00000 171 -7.5690 2.00000 172 -7.5260 2.00000 173 -7.5257 2.00000 174 -7.4892 2.00000 175 -7.4739 2.00000 176 -7.4167 2.00000 177 -7.4144 2.00000 178 -7.3104 2.00000 179 -7.2428 2.00000 180 -7.2287 2.00000 181 -7.2060 2.00000 182 -7.1809 2.00000 183 -7.1472 2.00000 184 -7.1155 2.00000 185 -7.1135 2.00000 186 -7.0728 2.00000 187 -7.0415 2.00000 188 -6.9899 2.00000 189 -6.9688 2.00000 190 -6.9441 2.00000 191 -6.9263 2.00000 192 -6.8425 2.00000 193 -6.8298 2.00000 194 -6.8007 2.00000 195 -6.7533 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2.00000 246 -5.1043 2.00000 247 -5.1011 2.00000 248 -5.0864 2.00000 249 -5.0762 2.00000 250 -5.0430 2.00000 251 -5.0400 2.00000 252 -5.0255 2.00000 253 -5.0055 2.00000 254 -4.9749 2.00000 255 -4.9361 2.00000 256 -4.9207 2.00000 257 -4.8976 2.00000 258 -4.8650 2.00000 259 -4.8509 2.00000 260 -4.8458 2.00000 261 -4.7967 2.00000 262 -4.7897 2.00000 263 -4.7895 2.00000 264 -4.7583 2.00000 265 -4.7322 2.00000 266 -4.6132 2.00000 267 -4.5750 2.00000 268 -4.4707 2.00000 269 -3.7295 2.00000 270 -3.6813 2.00000 271 -3.5673 2.00000 272 -3.5443 2.00000 273 -3.0638 2.00000 274 -3.0506 2.00000 275 -3.0110 2.00000 276 -2.9944 2.00000 277 -2.9691 2.00000 278 -2.9306 2.00000 279 -2.9279 2.00000 280 -2.8995 2.00000 281 -0.1059 0.00000 282 -0.0495 0.00000 283 0.5346 0.00000 284 0.6799 0.00000 285 0.7244 0.00000 286 0.8946 0.00000 287 0.9383 0.00000 288 1.2000 0.00000 289 1.5785 0.00000 290 1.6826 0.00000 291 1.6910 0.00000 292 1.7434 0.00000 293 1.8240 0.00000 294 1.8343 0.00000 295 1.9096 0.00000 296 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----------------------------------------------------------------------------------- 7.92185 8.02780 1.63571 -0.007778 0.000000 0.005113 4.48222 8.02780 4.10321 -0.007882 0.000000 -0.002988 5.66232 13.13730 4.46465 -0.011704 -0.024407 0.019855 5.66232 2.91830 4.46465 -0.011704 0.024407 0.019855 0.12711 0.00000 4.27066 0.004076 0.000000 -0.003012 3.49457 0.00000 1.36534 -0.005090 0.000000 0.005119 2.89288 4.96494 2.18425 0.018277 0.002230 0.000330 2.89288 11.09066 2.18425 0.018277 -0.002230 0.000330 8.93114 12.20221 3.29310 -0.016241 0.027722 0.012172 8.93114 3.85339 3.29310 -0.016241 -0.027722 0.012172 1.34015 12.12269 7.99692 0.003462 0.002671 -0.016107 1.34015 3.93291 7.99692 0.003462 -0.002671 -0.016107 8.38665 0.00000 8.29960 0.026720 0.000000 -0.033165 3.49073 8.02780 8.00793 -0.008685 0.000000 -0.010626 6.08710 11.88230 8.23355 -0.012858 -0.009298 -0.005914 6.08710 4.17330 8.23355 -0.012858 0.009298 -0.005914 8.52006 13.35847 6.16628 0.008797 0.068536 -0.027494 8.52006 2.69713 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-0.004992 0.42683 2.13973 1.55540 -0.004391 0.002799 0.001911 0.42683 13.91587 1.55540 -0.004391 -0.002799 0.001911 4.45682 13.47908 9.35103 0.018117 -0.003905 -0.010897 4.45682 2.57652 9.35103 0.018117 0.003905 -0.010897 5.97326 14.10280 9.32456 -0.008366 0.003581 -0.011820 5.97326 1.95280 9.32456 -0.008366 -0.003581 -0.011820 9.25791 10.63417 9.18559 -0.007632 -0.000744 0.000171 9.25791 5.42143 9.18559 -0.007632 0.000744 0.000171 1.10580 9.90070 9.04098 -0.014265 0.005024 -0.016424 1.10580 6.15490 9.04098 -0.014265 -0.005024 -0.016424 7.23752 2.14969 1.76377 -0.002598 -0.020673 -0.005812 7.23752 13.90591 1.76377 -0.002598 0.020673 -0.005812 6.86076 3.69763 1.45644 -0.010470 -0.035425 0.011217 6.86076 12.35797 1.45644 -0.010470 0.035425 0.011217 5.89009 0.00000 3.82855 -0.019486 0.000000 0.014137 0.86501 0.00000 12.04354 -0.059062 0.000000 0.003519 4.56229 0.00000 4.67194 -0.010498 0.000000 0.000388 2.40562 0.00000 11.77825 -0.036890 0.000000 0.000826 ----------------------------------------------------------------------------------- total drift: -0.088977 0.000000 0.051616 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1579923419 eV energy without entropy= -680.1579923419 energy(sigma->0) = -680.15799234 d Force = 0.2276194E-02[ 0.187E-02, 0.269E-02] d Energy = 0.2319834E-02-0.436E-04 d Force =-0.5943017E+00[-0.596E+00,-0.593E+00] d Ewald =-0.5943020E+00 0.324E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002320 1 .order -0.002276 -0.002686 -0.001866 (g-gl).g = 0.911E-02 g.g = 0.159E-01 gl.gl = 0.225E-01 g(Force) = 0.159E-01 g(Stress)= 0.000E+00 ortho = 0.232E-02 gamma = 0.40415 trial = 0.15947 opt step = 0.52218 (harmonic = 0.52218) maximal distance =0.00657936 next E = -680.160071 (d E = -0.00440) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6361787E-03 (-0.6600093E-01) number of electron 560.0000022 magnetization augmentation part 34.9362666 magnetization free energy = -0.670579510708E+03 energy without entropy= -0.670579510708E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1386755E-02 (-0.1755593E-02) number of electron 560.0000022 magnetization augmentation part 34.9369692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1631 1.1631 free energy = -0.670580897464E+03 energy without entropy= -0.670580897464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1707364E-03 (-0.7465360E-04) number of electron 560.0000022 magnetization augmentation part 34.9362189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5094 1.0287 1.9901 free energy = -0.670580726727E+03 energy without entropy= -0.670580726727E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 132( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1833666E-04 (-0.3032753E-04) number of electron 560.0000022 magnetization augmentation part 34.9362189 magnetization free energy = -0.670580708391E+03 energy without entropy= -0.670580708391E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1390 2 -39.9516 3 -39.6232 4 -39.6232 5 -39.9472 6 -40.5630 7 -40.5565 8 -40.5565 9 -44.2259 10 -44.2259 11 -42.3315 12 -42.3315 13 -42.3873 14 -42.4452 15 -42.2851 16 -42.2851 17 -99.1074 18 -99.1074 19 -98.8252 20 -98.8252 21 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-0.018576 0.012032 1.10511 6.15415 9.04072 0.024379 0.018576 0.012032 7.23628 2.14828 1.76404 0.010622 0.046093 0.013438 7.23628 13.90732 1.76404 0.010622 -0.046093 0.013438 6.86037 3.69716 1.45611 -0.020181 -0.024642 0.003606 6.86037 12.35844 1.45611 -0.020181 0.024642 0.003606 5.88860 0.00000 3.82972 -0.011982 0.000000 -0.017210 0.85979 0.00000 12.04434 0.027796 0.000000 -0.091637 4.56194 0.00000 4.67248 -0.100728 0.000000 -0.010171 2.40195 0.00000 11.78042 -0.053590 0.000000 -0.011531 ----------------------------------------------------------------------------------- total drift: -0.065957 0.000000 -0.020289 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1596644898 eV energy without entropy= -680.1596644898 energy(sigma->0) = -680.15966449 d Force = 0.1588776E-02[-0.107E-02, 0.424E-02] d Energy = 0.1672148E-02-0.834E-04 d Force =-0.1361890E+01[-0.137E+01,-0.135E+01] d Ewald =-0.1361889E+01-0.148E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4207363E-04 (-0.2639377E-02) number of electron 560.0000023 magnetization augmentation part 34.9360323 magnetization free energy = -0.670580684654E+03 energy without entropy= -0.670580684654E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 133( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5440260E-04 (-0.6727411E-04) number of electron 560.0000023 magnetization augmentation part 34.9360323 magnetization free energy = -0.670580739056E+03 energy without entropy= -0.670580739056E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1384 2 -39.9516 3 -39.6233 4 -39.6233 5 -39.9480 6 -40.5634 7 -40.5567 8 -40.5567 9 -44.2261 10 -44.2261 11 -42.3308 12 -42.3308 13 -42.3882 14 -42.4449 15 -42.2847 16 -42.2847 17 -99.1068 18 -99.1068 19 -98.8246 20 -98.8246 21 -97.1059 22 -97.1059 23 -97.1038 24 -97.1038 25 -98.2666 26 -98.2320 27 -98.2038 28 -98.2038 29 -98.0599 30 -97.5232 31 -98.1718 32 -98.1718 33 -78.3193 34 -78.3193 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0.987E+02 -.115E-13 0.190E+03 -.765E+01 0.000E+00 -.362E+01 0.992E-05 -.277E-12 0.133E-02 ----------------------------------------------------------------------------------------------- 0.798E+02 0.524E-10 0.159E+03 -.426E-13 -.429E-12 -.855E-11 -.798E+02 0.000E+00 -.159E+03 -.782E-01 0.327E-11 0.642E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92141 8.02780 1.63638 -0.008871 0.000000 0.004888 4.48117 8.02780 4.10262 -0.006873 0.000000 -0.002797 5.66136 13.13714 4.46602 -0.003995 -0.019723 0.016571 5.66136 2.91846 4.46602 -0.003995 0.019723 0.016571 0.12692 0.00000 4.27065 0.005409 0.000000 -0.006067 3.49361 0.00000 1.36479 -0.002719 0.000000 0.007265 2.89371 4.96442 2.18450 0.014007 0.002026 -0.001748 2.89371 11.09118 2.18450 0.014007 -0.002026 -0.001748 8.93049 12.20241 3.29296 -0.017040 0.010967 0.005075 8.93049 3.85319 3.29296 -0.017040 -0.010967 0.005075 1.34097 12.12296 7.99629 0.012892 -0.005424 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3.69725 1.45617 -0.019096 -0.026335 0.004911 6.86045 12.35835 1.45617 -0.019096 0.026335 0.004911 5.88890 0.00000 3.82949 -0.014362 0.000000 -0.010543 0.86084 0.00000 12.04418 0.009555 0.000000 -0.073416 4.56201 0.00000 4.67237 -0.083979 0.000000 -0.007810 2.40269 0.00000 11.77998 -0.052308 0.000000 -0.008656 ----------------------------------------------------------------------------------- total drift: -0.056840 0.000000 -0.012830 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1597356222 eV energy without entropy= -680.1597356222 energy(sigma->0) = -680.15973562 d Force = 0.8899810E-04[-0.362E-04, 0.214E-03] d Energy = 0.7113239E-04 0.179E-04 d Force = 0.2746474E+00[ 0.274E+00, 0.275E+00] d Ewald = 0.2746468E+00 0.690E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1408754E-02 (-0.2391556E-01) number of electron 560.0000022 magnetization augmentation part 34.9360269 magnetization free energy = -0.670582093407E+03 energy without entropy= -0.670582093407E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5072066E-03 (-0.6159074E-03) number of electron 560.0000022 magnetization augmentation part 34.9365915 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0442 1.0442 free energy = -0.670582600614E+03 energy without entropy= -0.670582600614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 134( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.5509867E-04 (-0.1888658E-04) number of electron 560.0000022 magnetization augmentation part 34.9365915 magnetization free energy = -0.670582545515E+03 energy without entropy= -0.670582545515E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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----------------------------------------------------------------------------------- 7.92106 8.02780 1.63684 -0.006278 0.000000 0.003808 4.48045 8.02780 4.10223 -0.005692 0.000000 -0.003503 5.66073 13.13683 4.46704 -0.002551 -0.015058 0.012239 5.66073 2.91877 4.46704 -0.002551 0.015058 0.012239 0.12686 0.00000 4.27059 0.007214 0.000000 -0.006077 3.49298 0.00000 1.36453 -0.002155 0.000000 0.007526 2.89437 4.96412 2.18463 0.010668 0.000699 -0.000961 2.89437 11.09148 2.18463 0.010668 -0.000699 -0.000961 8.92990 12.20265 3.29292 -0.013270 -0.002161 -0.002737 8.92990 3.85295 3.29292 -0.013270 0.002161 -0.002737 1.34161 12.12306 7.99573 0.013669 -0.007864 -0.014949 1.34161 3.93254 7.99573 0.013669 0.007864 -0.014949 8.38673 0.00000 8.30020 0.026541 0.000000 -0.025552 3.49086 8.02780 8.00798 -0.015746 0.000000 0.003320 6.08786 11.88126 8.23285 -0.016738 -0.010152 0.003700 6.08786 4.17434 8.23285 -0.016738 0.010152 0.003700 8.52085 13.35998 6.16565 -0.027332 -0.040564 -0.020865 8.52085 2.69562 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-0.004528 0.42432 2.13842 1.55475 -0.002113 0.009775 0.006497 0.42432 13.91718 1.55475 -0.002113 -0.009775 0.006497 4.45724 13.47890 9.35053 0.002138 -0.010786 0.003657 4.45724 2.57670 9.35053 0.002138 0.010786 0.003657 5.97305 14.10269 9.32383 0.016664 0.014155 0.010484 5.97305 1.95291 9.32383 0.016664 -0.014155 0.010484 9.25760 10.63479 9.18469 0.005733 -0.004042 -0.007302 9.25760 5.42081 9.18469 0.005733 0.004042 -0.007302 1.10509 9.90152 9.04072 0.020575 -0.015247 0.009417 1.10509 6.15408 9.04072 0.020575 0.015247 0.009417 7.23600 2.14822 1.76422 0.008201 0.033389 0.010491 7.23600 13.90738 1.76422 0.008201 -0.033389 0.010491 6.86006 3.69674 1.45607 -0.019684 -0.024306 0.003801 6.86006 12.35886 1.45607 -0.019684 0.024306 0.003801 5.88801 0.00000 3.82995 -0.010441 0.000000 -0.020862 0.85838 0.00000 12.04380 -0.004929 0.000000 -0.053015 4.56096 0.00000 4.67256 -0.070742 0.000000 -0.007511 2.40034 0.00000 11.78096 -0.043617 0.000000 -0.003551 ----------------------------------------------------------------------------------- total drift: -0.082537 0.000000 0.011498 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1616453411 eV energy without entropy= -680.1616453411 energy(sigma->0) = -680.16164534 d Force = 0.1923588E-02[ 0.147E-02, 0.238E-02] d Energy = 0.1909719E-02 0.139E-04 d Force =-0.1913756E+00[-0.192E+00,-0.190E+00] d Ewald =-0.1913769E+00 0.134E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001910 1 .order -0.001924 -0.002378 -0.001470 (g-gl).g = 0.130E-01 g.g = 0.105E-01 gl.gl = 0.159E-01 g(Force) = 0.105E-01 g(Stress)= 0.000E+00 ortho = 0.497E-03 gamma = 0.81918 trial = 0.21744 opt step = 0.56936 (harmonic = 0.56936) maximal distance =0.00650764 next E = -680.162848 (d E = -0.00311) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.6656910E-04 (-0.6160535E-01) number of electron 560.0000019 magnetization augmentation part 34.9360208 magnetization free energy = -0.670582534045E+03 energy without entropy= -0.670582534045E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1184437E-02 (-0.1504087E-02) number of electron 560.0000019 magnetization augmentation part 34.9370048 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0850 1.0850 free energy = -0.670583718482E+03 energy without entropy= -0.670583718482E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1368533E-03 (-0.5352446E-04) number of electron 560.0000019 magnetization augmentation part 34.9364548 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5179 1.0211 2.0147 free energy = -0.670583581629E+03 energy without entropy= -0.670583581629E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 135( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2581967E-04 (-0.3626805E-04) number of electron 560.0000019 magnetization augmentation part 34.9364548 magnetization free energy = -0.670583555809E+03 energy without entropy= -0.670583555809E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1362 2 -39.9507 3 -39.6269 4 -39.6269 5 -39.9523 6 -40.5668 7 -40.5591 8 -40.5591 9 -44.2232 10 -44.2232 11 -42.3321 12 -42.3321 13 -42.3866 14 -42.4477 15 -42.2989 16 -42.2989 17 -99.1175 18 -99.1175 19 -98.8319 20 -98.8319 21 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0.026830 -0.018113 0.015874 1.10484 6.15372 9.04062 0.026830 0.018113 0.015874 7.23515 2.14767 1.76461 0.008691 0.034835 0.012707 7.23515 13.90793 1.76461 0.008691 -0.034835 0.012707 6.85943 3.69592 1.45589 -0.021198 -0.021416 0.002939 6.85943 12.35968 1.45589 -0.021198 0.021416 0.002939 5.88658 0.00000 3.83071 -0.004737 0.000000 -0.036544 0.85440 0.00000 12.04319 -0.035070 0.000000 -0.017146 4.55925 0.00000 4.67287 -0.052268 0.000000 -0.005972 2.39653 0.00000 11.78253 -0.036996 0.000000 0.004869 ----------------------------------------------------------------------------------- total drift: -0.066158 0.000000 -0.011228 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1628132856 eV energy without entropy= -680.1628132856 energy(sigma->0) = -680.16281329 d Force = 0.1052856E-02[-0.273E-03, 0.238E-02] d Energy = 0.1167945E-02-0.115E-03 d Force =-0.3141559E+00[-0.317E+00,-0.311E+00] d Ewald =-0.3141562E+00 0.289E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1567381E-02 (-0.1692690E-01) number of electron 560.0000016 magnetization augmentation part 34.9364644 magnetization free energy = -0.670585149009E+03 energy without entropy= -0.670585149009E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3697134E-03 (-0.4350378E-03) number of electron 560.0000016 magnetization augmentation part 34.9361239 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0141 1.0141 free energy = -0.670585518723E+03 energy without entropy= -0.670585518723E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 136( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2334977E-04 (-0.1325806E-04) number of electron 560.0000016 magnetization augmentation part 34.9361239 magnetization free energy = -0.670585495373E+03 energy without entropy= -0.670585495373E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1355 2 -39.9507 3 -39.6270 4 -39.6270 5 -39.9531 6 -40.5675 7 -40.5595 8 -40.5595 9 -44.2225 10 -44.2225 11 -42.3337 12 -42.3337 13 -42.3867 14 -42.4478 15 -42.2988 16 -42.2988 17 -99.1163 18 -99.1163 19 -98.8330 20 -98.8330 21 -97.1064 22 -97.1064 23 -97.0979 24 -97.0979 25 -98.2693 26 -98.2344 27 -98.2063 28 -98.2063 29 -98.0606 30 -97.5281 31 -98.1724 32 -98.1724 33 -78.3473 34 -78.3473 35 -78.5704 36 -78.5704 37 -78.5665 38 -78.5665 39 -78.7241 40 -78.7241 41 -78.4286 42 -78.4286 43 -78.5016 44 -78.5016 45 -78.9947 46 -78.9947 47 -78.3675 48 -78.3675 49 -79.3119 50 -80.2448 51 -80.2448 52 -78.8934 53 -78.8934 54 -79.2671 55 -79.2671 56 -80.0230 57 -80.0230 58 -76.9044 59 -76.9044 60 -76.9124 61 -76.9124 62 -76.8225 63 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300 2.2064 0.00000 301 2.2813 0.00000 302 2.3429 0.00000 303 2.3873 0.00000 304 2.4267 0.00000 305 2.5374 0.00000 306 2.6242 0.00000 307 2.6595 0.00000 308 2.7391 0.00000 309 2.7740 0.00000 310 2.7955 0.00000 311 2.8178 0.00000 312 2.8294 0.00000 313 2.8831 0.00000 314 2.9498 0.00000 315 2.9759 0.00000 316 3.0392 0.00000 317 3.0731 0.00000 318 3.1228 0.00000 319 3.1256 0.00000 320 3.1824 0.00000 321 3.2433 0.00000 322 3.2491 0.00000 323 3.3037 0.00000 324 3.3369 0.00000 325 3.3633 0.00000 326 3.4265 0.00000 327 3.4605 0.00000 328 3.4785 0.00000 329 3.5441 0.00000 330 3.5570 0.00000 331 3.6106 0.00000 332 3.6337 0.00000 333 3.6377 0.00000 334 3.6454 0.00000 335 3.6727 0.00000 336 3.6976 0.00000 337 3.7232 0.00000 338 3.7351 0.00000 339 3.7670 0.00000 340 3.8114 0.00000 341 3.8264 0.00000 342 3.8752 0.00000 343 3.9254 0.00000 344 3.9646 0.00000 345 4.0242 0.00000 346 4.0293 0.00000 347 4.0370 0.00000 348 4.0459 0.00000 349 4.0569 0.00000 350 4.0973 0.00000 351 4.1251 0.00000 352 4.1416 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2.00000 146 -9.3573 2.00000 147 -9.3069 2.00000 148 -9.2441 2.00000 149 -9.0903 2.00000 150 -9.0312 2.00000 151 -8.9050 2.00000 152 -8.9044 2.00000 153 -8.8609 2.00000 154 -8.6603 2.00000 155 -8.4548 2.00000 156 -8.4170 2.00000 157 -8.3362 2.00000 158 -8.3134 2.00000 159 -8.1932 2.00000 160 -8.1080 2.00000 161 -7.9901 2.00000 162 -7.9694 2.00000 163 -7.9151 2.00000 164 -7.8871 2.00000 165 -7.8837 2.00000 166 -7.8133 2.00000 167 -7.7777 2.00000 168 -7.7728 2.00000 169 -7.7134 2.00000 170 -7.5965 2.00000 171 -7.5697 2.00000 172 -7.5289 2.00000 173 -7.5283 2.00000 174 -7.4923 2.00000 175 -7.4753 2.00000 176 -7.4188 2.00000 177 -7.4150 2.00000 178 -7.3137 2.00000 179 -7.2434 2.00000 180 -7.2324 2.00000 181 -7.2086 2.00000 182 -7.1819 2.00000 183 -7.1523 2.00000 184 -7.1183 2.00000 185 -7.1162 2.00000 186 -7.0743 2.00000 187 -7.0416 2.00000 188 -6.9918 2.00000 189 -6.9708 2.00000 190 -6.9515 2.00000 191 -6.9317 2.00000 192 -6.8466 2.00000 193 -6.8321 2.00000 194 -6.8034 2.00000 195 -6.7572 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----------------------------------------------------------------------------------- 7.92012 8.02780 1.63800 -0.005083 0.000000 0.002692 4.47863 8.02780 4.10125 -0.004377 0.000000 0.001452 5.65915 13.13599 4.46958 0.000137 -0.006970 0.000671 5.65915 2.91961 4.46958 0.000137 0.006970 0.000671 0.12675 0.00000 4.27037 0.006824 0.000000 -0.006691 3.49145 0.00000 1.36395 0.001517 0.000000 0.008355 2.89607 4.96337 2.18495 0.004595 -0.001317 -0.001656 2.89607 11.09223 2.18495 0.004595 0.001317 -0.001656 8.92843 12.20309 3.29272 -0.000074 -0.027942 -0.022959 8.92843 3.85251 3.29272 -0.000074 0.027942 -0.022959 1.34327 12.12325 7.99427 0.009948 -0.013996 -0.008248 1.34327 3.93235 7.99427 0.009948 0.013996 -0.008248 8.38742 0.00000 8.30021 0.022174 0.000000 -0.021566 3.49061 8.02780 8.00812 -0.016540 0.000000 0.012175 6.08815 11.88001 8.23225 -0.014529 -0.008766 0.019001 6.08815 4.17559 8.23225 -0.014529 0.008766 0.019001 8.52085 13.36045 6.16455 0.032668 -0.017443 -0.005728 8.52085 2.69515 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0.015767 -0.001605 0.42190 2.13742 1.55430 -0.004076 0.004720 0.002093 0.42190 13.91818 1.55430 -0.004076 -0.004720 0.002093 4.45771 13.47848 9.35013 -0.006104 -0.014266 0.010497 4.45771 2.57712 9.35013 -0.006104 0.014266 0.010497 5.97322 14.10290 9.32337 0.018646 0.008185 0.010431 5.97322 1.95270 9.32337 0.018646 -0.008185 0.010431 9.25744 10.63528 9.18366 -0.004450 0.002911 0.005748 9.25744 5.42032 9.18366 -0.004450 -0.002911 0.005748 1.10488 9.90195 9.04068 0.018609 -0.012450 0.008672 1.10488 6.15365 9.04068 0.018609 0.012450 0.008672 7.23476 2.14761 1.76490 0.005302 0.015214 0.008214 7.23476 13.90799 1.76490 0.005302 -0.015214 0.008214 6.85895 3.69533 1.45582 -0.018180 -0.023477 0.005415 6.85895 12.36027 1.45582 -0.018180 0.023477 0.005415 5.88579 0.00000 3.83087 -0.006102 0.000000 -0.027556 0.85205 0.00000 12.04275 -0.053102 0.000000 0.006205 4.55800 0.00000 4.67299 -0.022497 0.000000 -0.002345 2.39427 0.00000 11.78340 -0.029037 0.000000 0.011472 ----------------------------------------------------------------------------------- total drift: -0.116151 0.000000 0.007414 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1646154022 eV energy without entropy= -680.1646154022 energy(sigma->0) = -680.16461540 d Force = 0.1741828E-02[ 0.156E-02, 0.192E-02] d Energy = 0.1802117E-02-0.603E-04 d Force =-0.1889963E+01[-0.189E+01,-0.189E+01] d Ewald =-0.1889965E+01 0.215E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001802 1 .order -0.001742 -0.001921 -0.001562 (g-gl).g = 0.141E-01 g.g = 0.148E-01 gl.gl = 0.105E-01 g(Force) = 0.148E-01 g(Stress)= 0.000E+00 ortho =-0.775E-03 gamma = 1.33990 trial = 0.13937 opt step = 0.55750 (harmonic = 0.74595) maximal distance =0.01005467 next E = -680.167955 (d E = -0.00514) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2526267E-03 (-0.1502963E+00) number of electron 560.0000006 magnetization augmentation part 34.9362984 magnetization free energy = -0.670585771350E+03 energy without entropy= -0.670585771350E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3046681E-02 (-0.3628237E-02) number of electron 560.0000006 magnetization augmentation part 34.9351627 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0284 1.0284 free energy = -0.670588818031E+03 energy without entropy= -0.670588818031E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2014711E-03 (-0.1166007E-03) number of electron 560.0000006 magnetization augmentation part 34.9356041 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3518 1.0480 1.6555 free energy = -0.670588616560E+03 energy without entropy= -0.670588616560E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 137( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2886944E-04 (-0.6463937E-04) number of electron 560.0000006 magnetization augmentation part 34.9356041 magnetization free energy = -0.670588587690E+03 energy without entropy= -0.670588587690E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1328 2 -39.9491 3 -39.6213 4 -39.6213 5 -39.9518 6 -40.5681 7 -40.5596 8 -40.5596 9 -44.2167 10 -44.2167 11 -42.3390 12 -42.3390 13 -42.3830 14 -42.4494 15 -42.2922 16 -42.2922 17 -99.1127 18 -99.1127 19 -98.8351 20 -98.8351 21 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9.04084 -0.009467 0.005342 -0.013805 1.10501 6.15344 9.04084 -0.009467 -0.005342 -0.013805 7.23358 2.14742 1.76577 -0.005600 -0.047113 -0.004942 7.23358 13.90818 1.76577 -0.005600 0.047113 -0.004942 6.85752 3.69358 1.45560 -0.008308 -0.030308 0.014487 6.85752 12.36202 1.45560 -0.008308 0.030308 0.014487 5.88342 0.00000 3.83133 -0.012706 0.000000 0.003321 0.84500 0.00000 12.04143 -0.115532 0.000000 0.081955 4.55423 0.00000 4.67335 0.066512 0.000000 0.009470 2.38746 0.00000 11.78601 -0.007526 0.000000 0.031066 ----------------------------------------------------------------------------------- total drift: -0.199932 0.000000 0.003899 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1672697178 eV energy without entropy= -680.1672697178 energy(sigma->0) = -680.16726972 d Force = 0.2325059E-02[-0.369E-04, 0.469E-02] d Energy = 0.2654316E-02-0.329E-03 d Force =-0.5669693E+01[-0.567E+01,-0.567E+01] d Ewald =-0.5669697E+01 0.395E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2438277E-02 (-0.3603382E-01) number of electron 560.0000001 magnetization augmentation part 34.9351057 magnetization free energy = -0.670591054836E+03 energy without entropy= -0.670591054836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7760447E-03 (-0.9222757E-03) number of electron 560.0000001 magnetization augmentation part 34.9350524 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0312 1.0312 free energy = -0.670591830881E+03 energy without entropy= -0.670591830881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 138( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6015172E-04 (-0.3342413E-04) number of electron 560.0000001 magnetization augmentation part 34.9350524 magnetization free energy = -0.670591770729E+03 energy without entropy= -0.670591770729E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1321 2 -39.9510 3 -39.6180 4 -39.6180 5 -39.9518 6 -40.5686 7 -40.5605 8 -40.5605 9 -44.2162 10 -44.2162 11 -42.3394 12 -42.3394 13 -42.3836 14 -42.4500 15 -42.2883 16 -42.2883 17 -99.1094 18 -99.1094 19 -98.8348 20 -98.8348 21 -97.1001 22 -97.1001 23 -97.1006 24 -97.1006 25 -98.2679 26 -98.2394 27 -98.2034 28 -98.2034 29 -98.0581 30 -97.5310 31 -98.1786 32 -98.1786 33 -78.3446 34 -78.3446 35 -78.5676 36 -78.5676 37 -78.5500 38 -78.5500 39 -78.7195 40 -78.7195 41 -78.4311 42 -78.4311 43 -78.5153 44 -78.5153 45 -78.9965 46 -78.9965 47 -78.3595 48 -78.3595 49 -79.3137 50 -80.2345 51 -80.2345 52 -78.8937 53 -78.8937 54 -79.2677 55 -79.2677 56 -80.0170 57 -80.0170 58 -76.9117 59 -76.9117 60 -76.8987 61 -76.8987 62 -76.8225 63 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300 2.2060 0.00000 301 2.2842 0.00000 302 2.3471 0.00000 303 2.3913 0.00000 304 2.4259 0.00000 305 2.5429 0.00000 306 2.6255 0.00000 307 2.6622 0.00000 308 2.7474 0.00000 309 2.7754 0.00000 310 2.7956 0.00000 311 2.8188 0.00000 312 2.8343 0.00000 313 2.8867 0.00000 314 2.9571 0.00000 315 2.9843 0.00000 316 3.0409 0.00000 317 3.0789 0.00000 318 3.1253 0.00000 319 3.1289 0.00000 320 3.1853 0.00000 321 3.2479 0.00000 322 3.2614 0.00000 323 3.3116 0.00000 324 3.3420 0.00000 325 3.3700 0.00000 326 3.4307 0.00000 327 3.4686 0.00000 328 3.4774 0.00000 329 3.5541 0.00000 330 3.5653 0.00000 331 3.6197 0.00000 332 3.6399 0.00000 333 3.6442 0.00000 334 3.6449 0.00000 335 3.6849 0.00000 336 3.6972 0.00000 337 3.7317 0.00000 338 3.7450 0.00000 339 3.7761 0.00000 340 3.8161 0.00000 341 3.8306 0.00000 342 3.8809 0.00000 343 3.9291 0.00000 344 3.9710 0.00000 345 4.0287 0.00000 346 4.0314 0.00000 347 4.0445 0.00000 348 4.0534 0.00000 349 4.0618 0.00000 350 4.1006 0.00000 351 4.1305 0.00000 352 4.1470 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2.00000 246 -5.1131 2.00000 247 -5.0966 2.00000 248 -5.0824 2.00000 249 -5.0694 2.00000 250 -5.0380 2.00000 251 -5.0375 2.00000 252 -5.0206 2.00000 253 -5.0033 2.00000 254 -4.9717 2.00000 255 -4.9384 2.00000 256 -4.9259 2.00000 257 -4.8966 2.00000 258 -4.8684 2.00000 259 -4.8526 2.00000 260 -4.8453 2.00000 261 -4.8020 2.00000 262 -4.7972 2.00000 263 -4.7869 2.00000 264 -4.7621 2.00000 265 -4.7293 2.00000 266 -4.6073 2.00000 267 -4.5721 2.00000 268 -4.4743 2.00000 269 -3.7226 2.00000 270 -3.6766 2.00000 271 -3.5622 2.00000 272 -3.5402 2.00000 273 -3.0527 2.00000 274 -3.0427 2.00000 275 -3.0019 2.00000 276 -2.9867 2.00000 277 -2.9621 2.00000 278 -2.9237 2.00000 279 -2.9227 2.00000 280 -2.8933 2.00000 281 -0.1047 0.00000 282 -0.0525 0.00000 283 0.5289 0.00000 284 0.6787 0.00000 285 0.7222 0.00000 286 0.8952 0.00000 287 0.9410 0.00000 288 1.2002 0.00000 289 1.5781 0.00000 290 1.6861 0.00000 291 1.6899 0.00000 292 1.7423 0.00000 293 1.8245 0.00000 294 1.8333 0.00000 295 1.9093 0.00000 296 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----------------------------------------------------------------------------------- 7.91858 8.02780 1.63983 0.002296 0.000000 -0.000082 4.47567 8.02780 4.09971 0.001450 0.000000 0.001970 5.65669 13.13445 4.47355 0.005118 -0.002893 -0.005829 5.65669 2.92115 4.47355 0.005118 0.002893 -0.005829 0.12679 0.00000 4.26985 0.005387 0.000000 -0.006798 3.48909 0.00000 1.36330 0.001912 0.000000 0.009034 2.89882 4.96216 2.18545 -0.005091 -0.003823 0.003043 2.89882 11.09344 2.18545 -0.005091 0.003823 0.003043 8.92615 12.20291 3.29164 0.011025 -0.031899 -0.026121 8.92615 3.85269 3.29164 0.011025 0.031899 -0.026121 1.34611 12.12318 7.99175 -0.006210 -0.011440 -0.001185 1.34611 3.93242 7.99175 -0.006210 0.011440 -0.001185 8.38905 0.00000 8.29958 0.003256 0.000000 -0.016142 3.48978 8.02780 8.00872 -0.003790 0.000000 0.016325 6.08823 11.87782 8.23194 -0.002819 0.004261 0.027210 6.08823 4.17778 8.23194 -0.002819 -0.004261 0.027210 8.52186 13.36110 6.16267 -0.005252 0.011042 0.025377 8.52186 2.69450 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0.014224 0.011609 0.41804 2.13600 1.55364 -0.004924 0.007164 0.001445 0.41804 13.91960 1.55364 -0.004924 -0.007164 0.001445 4.45831 13.47741 9.34978 0.014207 -0.010978 -0.006022 4.45831 2.57819 9.34978 0.014207 0.010978 -0.006022 5.97392 14.10339 9.32289 -0.006170 -0.018064 -0.013987 5.97392 1.95221 9.32289 -0.006170 0.018064 -0.013987 9.25698 10.63618 9.18231 -0.005590 0.008823 0.005520 9.25698 5.41942 9.18231 -0.005590 -0.008823 0.005520 1.10498 9.90231 9.04078 -0.008606 0.004272 -0.014513 1.10498 6.15329 9.04078 -0.008606 -0.004272 -0.014513 7.23295 2.14684 1.76614 -0.003088 -0.035708 0.000020 7.23295 13.90876 1.76614 -0.003088 0.035708 0.000020 6.85674 3.69242 1.45564 -0.017823 -0.017383 0.005483 6.85674 12.36318 1.45564 -0.017823 0.017383 0.005483 5.88213 0.00000 3.83160 -0.019885 0.000000 0.020001 0.84038 0.00000 12.04165 -0.064237 0.000000 0.029092 4.55310 0.00000 4.67362 0.035844 0.000000 0.007085 2.38409 0.00000 11.78760 -0.012982 0.000000 0.027846 ----------------------------------------------------------------------------------- total drift: -0.146956 0.000000 0.000266 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1701226452 eV energy without entropy= -680.1701226452 energy(sigma->0) = -680.17012265 d Force = 0.2750395E-02[ 0.217E-02, 0.333E-02] d Energy = 0.2852927E-02-0.103E-03 d Force =-0.4989544E+01[-0.499E+01,-0.499E+01] d Ewald =-0.4989544E+01 0.165E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002853 1 .order -0.002750 -0.003327 -0.002173 (g-gl).g = 0.138E-01 g.g = 0.154E-01 gl.gl = 0.148E-01 g(Force) = 0.154E-01 g(Stress)= 0.000E+00 ortho =-0.882E-04 gamma = 0.93428 trial = 0.21662 opt step = 0.62466 (harmonic = 0.62466) maximal distance =0.01265066 next E = -680.172067 (d E = -0.00480) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1426840E-04 (-0.1264809E+00) number of electron 559.9999992 magnetization augmentation part 34.9343748 magnetization free energy = -0.670591845149E+03 energy without entropy= -0.670591845149E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2557649E-02 (-0.3074535E-02) number of electron 559.9999992 magnetization augmentation part 34.9343430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0762 1.0762 free energy = -0.670594402799E+03 energy without entropy= -0.670594402799E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1920949E-03 (-0.1143129E-03) number of electron 559.9999992 magnetization augmentation part 34.9347126 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5001 1.0276 1.9727 free energy = -0.670594210704E+03 energy without entropy= -0.670594210704E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 139( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.1178139E-04 (-0.6468865E-04) number of electron 559.9999992 magnetization augmentation part 34.9347126 magnetization free energy = -0.670594198922E+03 energy without entropy= -0.670594198922E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1312 2 -39.9603 3 -39.6092 4 -39.6092 5 -39.9528 6 -40.5713 7 -40.5648 8 -40.5648 9 -44.2164 10 -44.2164 11 -42.3364 12 -42.3364 13 -42.3869 14 -42.4538 15 -42.2774 16 -42.2774 17 -99.0914 18 -99.0914 19 -98.8312 20 -98.8312 21 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-0.016255 1.10491 6.15299 9.04066 -0.007934 -0.002363 -0.016255 7.23176 2.14575 1.76684 0.002888 -0.014559 0.009615 7.23176 13.90985 1.76684 0.002888 0.014559 0.009615 6.85527 3.69023 1.45572 -0.035819 0.007648 -0.012302 6.85527 12.36537 1.45572 -0.035819 -0.007648 -0.012302 5.87972 0.00000 3.83209 -0.033739 0.000000 0.054885 0.83167 0.00000 12.04206 0.027824 0.000000 -0.065419 4.55097 0.00000 4.67414 -0.026877 0.000000 0.002506 2.37774 0.00000 11.79058 -0.026073 0.000000 0.020780 ----------------------------------------------------------------------------------- total drift: -0.156608 0.000000 0.035986 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1719056966 eV energy without entropy= -680.1719056966 energy(sigma->0) = -680.17190570 d Force = 0.1494053E-02[-0.111E-02, 0.409E-02] d Energy = 0.1783051E-02-0.289E-03 d Force =-0.9403968E+01[-0.941E+01,-0.940E+01] d Ewald =-0.9403968E+01 0.416E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.2294151E-03 (-0.5692142E-02) number of electron 559.9999994 magnetization augmentation part 34.9351417 magnetization free energy = -0.670593981289E+03 energy without entropy= -0.670593981289E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1131619E-03 (-0.1324619E-03) number of electron 559.9999994 magnetization augmentation part 34.9350839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9802 0.9802 free energy = -0.670594094451E+03 energy without entropy= -0.670594094451E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 140( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.1096918E-04 (-0.3703485E-05) number of electron 559.9999994 magnetization augmentation part 34.9350839 magnetization free energy = -0.670594083481E+03 energy without entropy= -0.670594083481E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1318 2 -39.9609 3 -39.6086 4 -39.6086 5 -39.9521 6 -40.5720 7 -40.5653 8 -40.5653 9 -44.2157 10 -44.2157 11 -42.3352 12 -42.3352 13 -42.3856 14 -42.4544 15 -42.2769 16 -42.2769 17 -99.0934 18 -99.0934 19 -98.8316 20 -98.8316 21 -97.0921 22 -97.0921 23 -97.1056 24 -97.1056 25 -98.2696 26 -98.2435 27 -98.2015 28 -98.2015 29 -98.0620 30 -97.5348 31 -98.1834 32 -98.1834 33 -78.3318 34 -78.3318 35 -78.5527 36 -78.5527 37 -78.5267 38 -78.5267 39 -78.7200 40 -78.7200 41 -78.4401 42 -78.4401 43 -78.5063 44 -78.5063 45 -78.9898 46 -78.9898 47 -78.3647 48 -78.3647 49 -79.3136 50 -80.2305 51 -80.2305 52 -78.8896 53 -78.8896 54 -79.2658 55 -79.2658 56 -80.0123 57 -80.0123 58 -76.9161 59 -76.9161 60 -76.8913 61 -76.8913 62 -76.8121 63 -76.8121 64 -76.9960 65 -76.9960 66 -77.0542 67 -77.0542 68 -76.8251 69 -76.8251 70 -76.1794 71 -76.1794 72 -76.1862 73 -76.1862 74 -78.6177 75 -78.6114 76 -78.0689 77 -80.2184 78 -80.2184 79 -78.2602 80 -78.2602 81 -78.3559 82 -78.3559 83 -80.3577 84 -80.3577 85 -79.5209 86 -78.1296 87 -43.4318 88 -43.0607 89 -43.2899 90 -43.2899 91 -43.4053 92 -43.4053 93 -42.7597 94 -42.7597 95 -42.3962 96 -42.3962 97 -42.9812 98 -42.9812 99 -43.0348 100 -43.0348 101 -43.6741 102 -43.6741 103 -42.6659 104 -42.6659 105 -42.3983 106 -42.6227 107 -42.2939 108 -41.0285 109 -42.5606 110 -42.3403 111 -43.2377 112 -43.2377 113 -43.3957 114 -43.3957 115 -41.8554 116 -41.8554 117 -41.4936 118 -41.4936 119 -41.8478 120 -41.8478 121 -41.4894 122 -41.4894 123 -43.6574 124 -43.6574 125 -43.8172 126 -43.8172 127 -42.8415 128 -41.9539 129 -43.4091 130 -42.2049 E-fermi : -2.5700 XC(G=0): -3.8799 alpha+bet : -3.0568 Fermi energy: -2.5699920572 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -21.3669 2.00000 53 -21.3609 2.00000 54 -21.3527 2.00000 55 -21.2943 2.00000 56 -21.2925 2.00000 57 -21.2532 2.00000 58 -21.2454 2.00000 59 -21.2345 2.00000 60 -21.2322 2.00000 61 -21.2255 2.00000 62 -21.2143 2.00000 63 -17.9229 2.00000 64 -17.9062 2.00000 65 -17.8355 2.00000 66 -17.8261 2.00000 67 -17.8200 2.00000 68 -17.7521 2.00000 69 -17.6400 2.00000 70 -17.3085 2.00000 71 -17.2771 2.00000 72 -17.2053 2.00000 73 -17.1875 2.00000 74 -16.8408 2.00000 75 -16.8151 2.00000 76 -16.8142 2.00000 77 -16.7939 2.00000 78 -16.7865 2.00000 79 -16.7509 2.00000 80 -16.7139 2.00000 81 -16.7105 2.00000 82 -16.5236 2.00000 83 -16.2246 2.00000 84 -16.1933 2.00000 85 -16.1844 2.00000 86 -16.1841 2.00000 87 -16.1624 2.00000 88 -16.0973 2.00000 89 -15.9098 2.00000 90 -15.8952 2.00000 91 -15.8774 2.00000 92 -15.8724 2.00000 93 -15.8525 2.00000 94 -15.8477 2.00000 95 -13.4595 2.00000 96 -13.3194 2.00000 97 -13.1725 2.00000 98 -13.1141 2.00000 99 -13.0272 2.00000 100 -12.9036 2.00000 101 -12.6108 2.00000 102 -12.4915 2.00000 103 -12.4144 2.00000 104 -12.3648 2.00000 105 -12.2513 2.00000 106 -12.2402 2.00000 107 -12.0853 2.00000 108 -11.9740 2.00000 109 -11.9627 2.00000 110 -11.9282 2.00000 111 -11.7580 2.00000 112 -11.6223 2.00000 113 -11.6191 2.00000 114 -11.5665 2.00000 115 -11.5109 2.00000 116 -11.4292 2.00000 117 -11.3519 2.00000 118 -11.2322 2.00000 119 -11.0900 2.00000 120 -11.0408 2.00000 121 -11.0077 2.00000 122 -10.9883 2.00000 123 -10.9170 2.00000 124 -10.8433 2.00000 125 -10.7449 2.00000 126 -10.7285 2.00000 127 -10.7229 2.00000 128 -10.6598 2.00000 129 -10.6111 2.00000 130 -10.6070 2.00000 131 -10.5450 2.00000 132 -10.4915 2.00000 133 -10.4362 2.00000 134 -10.2798 2.00000 135 -10.2574 2.00000 136 -10.1190 2.00000 137 -10.1179 2.00000 138 -10.0970 2.00000 139 -10.0542 2.00000 140 -9.9827 2.00000 141 -9.7027 2.00000 142 -9.6608 2.00000 143 -9.4708 2.00000 144 -9.4359 2.00000 145 -9.3920 2.00000 146 -9.3763 2.00000 147 -9.3507 2.00000 148 -9.2427 2.00000 149 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300 2.2040 0.00000 301 2.2855 0.00000 302 2.3494 0.00000 303 2.3957 0.00000 304 2.4242 0.00000 305 2.5433 0.00000 306 2.6249 0.00000 307 2.6611 0.00000 308 2.7484 0.00000 309 2.7760 0.00000 310 2.7933 0.00000 311 2.8181 0.00000 312 2.8345 0.00000 313 2.8874 0.00000 314 2.9563 0.00000 315 2.9850 0.00000 316 3.0418 0.00000 317 3.0809 0.00000 318 3.1249 0.00000 319 3.1296 0.00000 320 3.1852 0.00000 321 3.2499 0.00000 322 3.2646 0.00000 323 3.3161 0.00000 324 3.3455 0.00000 325 3.3703 0.00000 326 3.4330 0.00000 327 3.4688 0.00000 328 3.4771 0.00000 329 3.5598 0.00000 330 3.5642 0.00000 331 3.6209 0.00000 332 3.6421 0.00000 333 3.6441 0.00000 334 3.6461 0.00000 335 3.6926 0.00000 336 3.7008 0.00000 337 3.7329 0.00000 338 3.7470 0.00000 339 3.7825 0.00000 340 3.8185 0.00000 341 3.8356 0.00000 342 3.8813 0.00000 343 3.9306 0.00000 344 3.9802 0.00000 345 4.0289 0.00000 346 4.0304 0.00000 347 4.0457 0.00000 348 4.0599 0.00000 349 4.0621 0.00000 350 4.1005 0.00000 351 4.1366 0.00000 352 4.1475 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8314 2.00000 2 -33.2880 2.00000 3 -33.2866 2.00000 4 -33.2865 2.00000 5 -32.6878 2.00000 6 -32.6681 2.00000 7 -32.3517 2.00000 8 -32.3514 2.00000 9 -27.5218 2.00000 10 -27.5153 2.00000 11 -27.1768 2.00000 12 -27.1707 2.00000 13 -25.4695 2.00000 14 -25.4625 2.00000 15 -25.4368 2.00000 16 -25.4318 2.00000 17 -24.9800 2.00000 18 -24.9782 2.00000 19 -24.7716 2.00000 20 -24.7695 2.00000 21 -24.7276 2.00000 22 -24.7241 2.00000 23 -24.5254 2.00000 24 -24.5232 2.00000 25 -24.1862 2.00000 26 -24.0288 2.00000 27 -23.9539 2.00000 28 -23.9385 2.00000 29 -23.7144 2.00000 30 -23.6847 2.00000 31 -23.3944 2.00000 32 -23.3525 2.00000 33 -23.3357 2.00000 34 -23.3343 2.00000 35 -23.3210 2.00000 36 -23.2795 2.00000 37 -23.2127 2.00000 38 -23.2058 2.00000 39 -23.0810 2.00000 40 -23.0260 2.00000 41 -22.9989 2.00000 42 -22.9984 2.00000 43 -22.9664 2.00000 44 -22.9301 2.00000 45 -22.9271 2.00000 46 -22.8601 2.00000 47 -22.8556 2.00000 48 -22.8453 2.00000 49 -22.8412 2.00000 50 -22.5652 2.00000 51 -21.3731 2.00000 52 -21.3603 2.00000 53 -21.3516 2.00000 54 -21.3446 2.00000 55 -21.3034 2.00000 56 -21.2995 2.00000 57 -21.2595 2.00000 58 -21.2447 2.00000 59 -21.2447 2.00000 60 -21.2329 2.00000 61 -21.2201 2.00000 62 -21.2172 2.00000 63 -17.9324 2.00000 64 -17.9044 2.00000 65 -17.8367 2.00000 66 -17.8194 2.00000 67 -17.8120 2.00000 68 -17.7594 2.00000 69 -17.6568 2.00000 70 -17.3069 2.00000 71 -17.2769 2.00000 72 -17.1873 2.00000 73 -17.1686 2.00000 74 -16.8408 2.00000 75 -16.8143 2.00000 76 -16.8141 2.00000 77 -16.7940 2.00000 78 -16.7867 2.00000 79 -16.7521 2.00000 80 -16.7128 2.00000 81 -16.7101 2.00000 82 -16.5456 2.00000 83 -16.2246 2.00000 84 -16.1918 2.00000 85 -16.1856 2.00000 86 -16.1849 2.00000 87 -16.1623 2.00000 88 -16.0990 2.00000 89 -15.9090 2.00000 90 -15.8957 2.00000 91 -15.8774 2.00000 92 -15.8709 2.00000 93 -15.8527 2.00000 94 -15.8479 2.00000 95 -13.4108 2.00000 96 -13.2660 2.00000 97 -13.1659 2.00000 98 -13.1465 2.00000 99 -13.0543 2.00000 100 -12.9804 2.00000 101 -12.6105 2.00000 102 -12.4966 2.00000 103 -12.4122 2.00000 104 -12.3622 2.00000 105 -12.2474 2.00000 106 -12.2358 2.00000 107 -12.0675 2.00000 108 -11.9841 2.00000 109 -11.9714 2.00000 110 -11.9245 2.00000 111 -11.7531 2.00000 112 -11.6372 2.00000 113 -11.6004 2.00000 114 -11.5469 2.00000 115 -11.5363 2.00000 116 -11.4515 2.00000 117 -11.3606 2.00000 118 -11.2475 2.00000 119 -11.0940 2.00000 120 -11.0631 2.00000 121 -10.9203 2.00000 122 -10.8961 2.00000 123 -10.8598 2.00000 124 -10.8557 2.00000 125 -10.8317 2.00000 126 -10.8200 2.00000 127 -10.7853 2.00000 128 -10.6782 2.00000 129 -10.5916 2.00000 130 -10.5753 2.00000 131 -10.5409 2.00000 132 -10.4706 2.00000 133 -10.4075 2.00000 134 -10.2431 2.00000 135 -10.2326 2.00000 136 -10.1228 2.00000 137 -10.1204 2.00000 138 -10.0887 2.00000 139 -10.0625 2.00000 140 -9.9998 2.00000 141 -9.7213 2.00000 142 -9.6788 2.00000 143 -9.5017 2.00000 144 -9.4318 2.00000 145 -9.3976 2.00000 146 -9.3582 2.00000 147 -9.3016 2.00000 148 -9.2398 2.00000 149 -9.0846 2.00000 150 -9.0225 2.00000 151 -8.8986 2.00000 152 -8.8935 2.00000 153 -8.8514 2.00000 154 -8.6618 2.00000 155 -8.4575 2.00000 156 -8.4161 2.00000 157 -8.3457 2.00000 158 -8.3099 2.00000 159 -8.1903 2.00000 160 -8.1113 2.00000 161 -7.9825 2.00000 162 -7.9580 2.00000 163 -7.9104 2.00000 164 -7.8848 2.00000 165 -7.8792 2.00000 166 -7.8109 2.00000 167 -7.7740 2.00000 168 -7.7672 2.00000 169 -7.7082 2.00000 170 -7.5898 2.00000 171 -7.5624 2.00000 172 -7.5246 2.00000 173 -7.5224 2.00000 174 -7.4892 2.00000 175 -7.4706 2.00000 176 -7.4148 2.00000 177 -7.4111 2.00000 178 -7.3099 2.00000 179 -7.2361 2.00000 180 -7.2288 2.00000 181 -7.2036 2.00000 182 -7.1813 2.00000 183 -7.1522 2.00000 184 -7.1173 2.00000 185 -7.1169 2.00000 186 -7.0702 2.00000 187 -7.0387 2.00000 188 -6.9851 2.00000 189 -6.9648 2.00000 190 -6.9452 2.00000 191 -6.9263 2.00000 192 -6.8430 2.00000 193 -6.8308 2.00000 194 -6.8001 2.00000 195 -6.7543 2.00000 196 -6.7497 2.00000 197 -6.6500 2.00000 198 -6.6189 2.00000 199 -6.5745 2.00000 200 -6.3575 2.00000 201 -6.2850 2.00000 202 -6.2645 2.00000 203 -6.2316 2.00000 204 -6.2300 2.00000 205 -6.2151 2.00000 206 -6.1699 2.00000 207 -6.1232 2.00000 208 -6.1110 2.00000 209 -6.1021 2.00000 210 -6.1017 2.00000 211 -6.0903 2.00000 212 -6.0576 2.00000 213 -6.0232 2.00000 214 -6.0122 2.00000 215 -6.0027 2.00000 216 -5.9914 2.00000 217 -5.9752 2.00000 218 -5.9606 2.00000 219 -5.9525 2.00000 220 -5.9221 2.00000 221 -5.9095 2.00000 222 -5.8481 2.00000 223 -5.8395 2.00000 224 -5.8370 2.00000 225 -5.8251 2.00000 226 -5.8142 2.00000 227 -5.7698 2.00000 228 -5.7463 2.00000 229 -5.7429 2.00000 230 -5.7362 2.00000 231 -5.6723 2.00000 232 -5.6404 2.00000 233 -5.5987 2.00000 234 -5.4948 2.00000 235 -5.4891 2.00000 236 -5.3921 2.00000 237 -5.3409 2.00000 238 -5.3047 2.00000 239 -5.2541 2.00000 240 -5.2442 2.00000 241 -5.1908 2.00000 242 -5.1704 2.00000 243 -5.1678 2.00000 244 -5.1324 2.00000 245 -5.1152 2.00000 246 -5.1120 2.00000 247 -5.0918 2.00000 248 -5.0754 2.00000 249 -5.0634 2.00000 250 -5.0322 2.00000 251 -5.0319 2.00000 252 -5.0116 2.00000 253 -4.9958 2.00000 254 -4.9658 2.00000 255 -4.9370 2.00000 256 -4.9243 2.00000 257 -4.8919 2.00000 258 -4.8630 2.00000 259 -4.8470 2.00000 260 -4.8421 2.00000 261 -4.7964 2.00000 262 -4.7929 2.00000 263 -4.7821 2.00000 264 -4.7614 2.00000 265 -4.7239 2.00000 266 -4.6017 2.00000 267 -4.5701 2.00000 268 -4.4719 2.00000 269 -3.7234 2.00000 270 -3.6694 2.00000 271 -3.5620 2.00000 272 -3.5344 2.00000 273 -3.0523 2.00000 274 -3.0386 2.00000 275 -2.9997 2.00000 276 -2.9847 2.00000 277 -2.9589 2.00000 278 -2.9190 2.00000 279 -2.9175 2.00000 280 -2.8895 2.00000 281 -0.1071 0.00000 282 -0.0559 0.00000 283 0.5245 0.00000 284 0.6757 0.00000 285 0.7195 0.00000 286 0.8919 0.00000 287 0.9405 0.00000 288 1.2040 0.00000 289 1.5778 0.00000 290 1.6869 0.00000 291 1.6878 0.00000 292 1.7442 0.00000 293 1.8229 0.00000 294 1.8313 0.00000 295 1.9081 0.00000 296 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----------------------------------------------------------------------------------- total drift: -0.099069 0.000000 -0.000631 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1719300935 eV energy without entropy= -680.1719300935 energy(sigma->0) = -680.17193009 d Force = 0.7995064E-04[-0.754E-04, 0.235E-03] d Energy = 0.2439687E-04 0.556E-04 d Force = 0.2000770E+01[ 0.200E+01, 0.200E+01] d Ewald = 0.2000770E+01 0.506E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1984455E-02 (-0.7069887E-01) number of electron 559.9999992 magnetization augmentation part 34.9355631 magnetization free energy = -0.670596078905E+03 energy without entropy= -0.670596078905E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1482842E-02 (-0.1661164E-02) number of electron 559.9999992 magnetization augmentation part 34.9363066 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9568 0.9568 free energy = -0.670597561747E+03 energy without entropy= -0.670597561747E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1084311E-03 (-0.3967973E-04) number of electron 559.9999992 magnetization augmentation part 34.9359603 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4926 1.0420 1.9432 free energy = -0.670597453316E+03 energy without entropy= -0.670597453316E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 141( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.2317994E-04 (-0.3738537E-04) number of electron 559.9999992 magnetization augmentation part 34.9359603 magnetization free energy = -0.670597430136E+03 energy without entropy= -0.670597430136E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1315 2 -39.9621 3 -39.6090 4 -39.6090 5 -39.9479 6 -40.5731 7 -40.5668 8 -40.5668 9 -44.2189 10 -44.2189 11 -42.3338 12 -42.3338 13 -42.3838 14 -42.4511 15 -42.2834 16 -42.2834 17 -99.0888 18 -99.0888 19 -98.8317 20 -98.8317 21 -97.0900 22 -97.0900 23 -97.1080 24 -97.1080 25 -98.2718 26 -98.2447 27 -98.2024 28 -98.2024 29 -98.0621 30 -97.5355 31 -98.1828 32 -98.1828 33 -78.3398 34 -78.3398 35 -78.5462 36 -78.5462 37 -78.5318 38 -78.5318 39 -78.7119 40 -78.7119 41 -78.4357 42 -78.4357 43 -78.5008 44 -78.5008 45 -78.9854 46 -78.9854 47 -78.3694 48 -78.3694 49 -79.3107 50 -80.2355 51 -80.2355 52 -78.8892 53 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0.266E-13 -.830E-11 -.782E+02 0.000E+00 -.161E+03 0.200E-01 -.714E-11 -.566E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.91734 8.02780 1.64144 0.008553 0.000000 -0.003709 4.47312 8.02780 4.09848 0.002180 0.000000 0.010193 5.65470 13.13302 4.47694 0.011516 0.004178 -0.003835 5.65470 2.92258 4.47694 0.011516 -0.004178 -0.003835 0.12700 0.00000 4.26919 0.003864 0.000000 -0.003039 3.48703 0.00000 1.36299 0.001116 0.000000 0.008132 2.90108 4.96098 2.18597 -0.011380 -0.003355 0.002033 2.90108 11.09462 2.18597 -0.011380 0.003355 0.002033 8.92459 12.20179 3.28986 0.010519 -0.006340 0.003784 8.92459 3.85381 3.28986 0.010519 0.006340 0.003784 1.34834 12.12273 7.98946 -0.018859 -0.009279 -0.000496 1.34834 3.93287 7.98946 -0.018859 0.009279 -0.000496 8.39058 0.00000 8.29845 -0.000499 0.000000 -0.012649 3.48892 8.02780 8.00981 0.002323 0.000000 0.007643 6.08827 11.87603 8.23250 0.011181 0.015257 0.015762 6.08827 4.17957 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0.000000 -0.000307 2.37471 0.00000 11.79216 -0.064533 0.000000 -0.000010 ----------------------------------------------------------------------------------- total drift: -0.173364 0.000000 0.017878 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1749818469 eV energy without entropy= -680.1749818469 energy(sigma->0) = -680.17498185 d Force = 0.2887904E-02[ 0.189E-02, 0.388E-02] d Energy = 0.3051753E-02-0.164E-03 d Force =-0.4436564E+01[-0.444E+01,-0.444E+01] d Ewald =-0.4436565E+01 0.287E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003052 1 .order -0.002888 -0.003883 -0.001893 (g-gl).g = 0.143E-01 g.g = 0.131E-01 gl.gl = 0.154E-01 g(Force) = 0.131E-01 g(Stress)= 0.000E+00 ortho = 0.868E-03 gamma = 0.92553 trial = 0.28014 opt step = 0.54657 (harmonic = 0.54657) maximal distance =0.01039317 next E = -680.175718 (d E = -0.00379) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3708630E-03 (-0.6388426E-01) number of electron 559.9999990 magnetization augmentation part 34.9367455 magnetization free energy = -0.670597824179E+03 energy without entropy= -0.670597824179E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1331817E-02 (-0.1516154E-02) number of electron 559.9999990 magnetization augmentation part 34.9374336 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9766 0.9766 free energy = -0.670599155996E+03 energy without entropy= -0.670599155996E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 142( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.9347532E-04 (-0.3862803E-04) number of electron 559.9999990 magnetization augmentation part 34.9374336 magnetization free energy = -0.670599062521E+03 energy without entropy= -0.670599062521E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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----------------------------------------------------------------------------------- total drift: -0.091409 0.000000 0.001393 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1763177831 eV energy without entropy= -680.1763177831 energy(sigma->0) = -680.17631778 d Force = 0.1187115E-02[ 0.574E-03, 0.180E-02] d Energy = 0.1335936E-02-0.149E-03 d Force =-0.4219362E+01[-0.422E+01,-0.422E+01] d Ewald =-0.4219361E+01-0.111E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2128736E-02 (-0.7280393E-01) number of electron 559.9999988 magnetization augmentation part 34.9373048 magnetization free energy = -0.670601284732E+03 energy without entropy= -0.670601284732E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1445344E-02 (-0.1697892E-02) number of electron 559.9999988 magnetization augmentation part 34.9379185 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1055 1.1055 free energy = -0.670602730076E+03 energy without entropy= -0.670602730076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1107551E-03 (-0.6000956E-04) number of electron 559.9999988 magnetization augmentation part 34.9371855 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4885 1.0446 1.9324 free energy = -0.670602619321E+03 energy without entropy= -0.670602619321E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 143( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7643066E-05 (-0.2890421E-04) number of electron 559.9999988 magnetization augmentation part 34.9371855 magnetization free energy = -0.670602611678E+03 energy without entropy= -0.670602611678E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1295 2 -39.9613 3 -39.6057 4 -39.6057 5 -39.9346 6 -40.5731 7 -40.5671 8 -40.5671 9 -44.2232 10 -44.2232 11 -42.3367 12 -42.3367 13 -42.3778 14 -42.4487 15 -42.2881 16 -42.2881 17 -99.0884 18 -99.0884 19 -98.8326 20 -98.8326 21 -97.0900 22 -97.0900 23 -97.1065 24 -97.1065 25 -98.2744 26 -98.2451 27 -98.2026 28 -98.2026 29 -98.0574 30 -97.5336 31 -98.1809 32 -98.1809 33 -78.3456 34 -78.3456 35 -78.5561 36 -78.5561 37 -78.5339 38 -78.5339 39 -78.6933 40 -78.6933 41 -78.4239 42 -78.4239 43 -78.5074 44 -78.5074 45 -78.9731 46 -78.9731 47 -78.3673 48 -78.3673 49 -79.3092 50 -80.2437 51 -80.2437 52 -78.8866 53 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0.324E-12 0.682E-12 -.782E+02 0.000E+00 -.160E+03 -.165E-01 0.578E-12 0.213E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.91652 8.02780 1.64273 0.009339 0.000000 -0.004608 4.47105 8.02780 4.09777 0.003958 0.000000 0.017692 5.65336 13.13197 4.47971 0.015608 0.014758 -0.010866 5.65336 2.92363 4.47971 0.015608 -0.014758 -0.010866 0.12728 0.00000 4.26850 -0.000056 0.000000 -0.002109 3.48529 0.00000 1.36301 0.003181 0.000000 0.007653 2.90263 4.95984 2.18650 -0.013559 -0.007274 0.002229 2.90263 11.09576 2.18650 -0.013559 0.007274 0.002229 8.92356 12.20063 3.28847 -0.000170 0.011849 0.023469 8.92356 3.85497 3.28847 -0.000170 -0.011849 0.023469 1.34964 12.12211 7.98755 -0.006152 -0.003443 0.020951 1.34964 3.93349 7.98755 -0.006152 0.003443 0.020951 8.39184 0.00000 8.29712 0.001686 0.000000 -0.016312 3.48830 8.02780 8.01104 0.004187 0.000000 0.000329 6.08863 11.87497 8.23348 0.008707 0.009711 0.010043 6.08863 4.18063 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-0.007682 0.000000 0.002128 2.36479 0.00000 11.79604 -0.064089 0.000000 -0.000832 ----------------------------------------------------------------------------------- total drift: -0.136078 0.000000 0.012451 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1796328462 eV energy without entropy= -680.1796328462 energy(sigma->0) = -680.17963285 d Force = 0.3099015E-02[ 0.166E-02, 0.454E-02] d Energy = 0.3315063E-02-0.216E-03 d Force =-0.1108336E+01[-0.111E+01,-0.111E+01] d Ewald =-0.1108334E+01-0.214E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003315 1 .order -0.003099 -0.004540 -0.001658 (g-gl).g = 0.104E-01 g.g = 0.119E-01 gl.gl = 0.131E-01 g(Force) = 0.119E-01 g(Stress)= 0.000E+00 ortho = 0.215E-02 gamma = 0.79834 trial = 0.33342 opt step = 0.52517 (harmonic = 0.52517) maximal distance =0.00911387 next E = -680.179893 (d E = -0.00358) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2546974E-03 (-0.2452260E-01) number of electron 559.9999987 magnetization augmentation part 34.9372446 magnetization free energy = -0.670602874018E+03 energy without entropy= -0.670602874018E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.5235280E-03 (-0.6116796E-03) number of electron 559.9999987 magnetization augmentation part 34.9376486 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1030 1.1030 free energy = -0.670603397546E+03 energy without entropy= -0.670603397546E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 144( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4878103E-04 (-0.1952175E-04) number of electron 559.9999987 magnetization augmentation part 34.9376486 magnetization free energy = -0.670603348765E+03 energy without entropy= -0.670603348765E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1284 2 -39.9593 3 -39.6029 4 -39.6029 5 -39.9301 6 -40.5719 7 -40.5659 8 -40.5659 9 -44.2233 10 -44.2233 11 -42.3396 12 -42.3396 13 -42.3756 14 -42.4488 15 -42.2865 16 -42.2865 17 -99.0862 18 -99.0862 19 -98.8317 20 -98.8317 21 -97.0902 22 -97.0902 23 -97.1083 24 -97.1083 25 -98.2742 26 -98.2446 27 -98.2017 28 -98.2017 29 -98.0543 30 -97.5320 31 -98.1798 32 -98.1798 33 -78.3435 34 -78.3435 35 -78.5673 36 -78.5673 37 -78.5331 38 -78.5331 39 -78.6876 40 -78.6876 41 -78.4184 42 -78.4184 43 -78.5144 44 -78.5144 45 -78.9673 46 -78.9673 47 -78.3648 48 -78.3648 49 -79.3098 50 -80.2448 51 -80.2448 52 -78.8856 53 -78.8856 54 -79.2698 55 -79.2698 56 -80.0148 57 -80.0148 58 -76.9017 59 -76.9017 60 -76.9000 61 -76.9000 62 -76.8035 63 -76.8035 64 -76.9899 65 -76.9899 66 -77.0547 67 -77.0547 68 -76.8329 69 -76.8329 70 -76.1764 71 -76.1764 72 -76.2058 73 -76.2058 74 -78.6225 75 -78.6107 76 -78.0597 77 -80.2129 78 -80.2129 79 -78.2643 80 -78.2643 81 -78.3622 82 -78.3622 83 -80.3571 84 -80.3571 85 -79.5137 86 -78.1241 87 -43.4269 88 -43.0583 89 -43.3339 90 -43.3339 91 -43.4380 92 -43.4380 93 -42.7655 94 -42.7655 95 -42.4052 96 -42.4052 97 -43.0114 98 -43.0114 99 -43.0182 100 -43.0182 101 -43.6654 102 -43.6654 103 -42.6736 104 -42.6736 105 -42.4038 106 -42.6475 107 -42.2948 108 -41.0205 109 -42.5656 110 -42.3348 111 -43.2210 112 -43.2210 113 -43.3952 114 -43.3952 115 -41.8670 116 -41.8670 117 -41.5150 118 -41.5150 119 -41.8687 120 -41.8687 121 -41.4974 122 -41.4974 123 -43.6494 124 -43.6494 125 -43.8097 126 -43.8097 127 -42.8660 128 -41.9850 129 -43.3949 130 -42.1906 E-fermi : -2.5666 XC(G=0): -3.8806 alpha+bet : -3.0568 Fermi energy: -2.5666197946 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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----------------------------------------------------------------------------------- total drift: -0.138216 0.000000 -0.077802 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1802265918 eV energy without entropy= -680.1802265918 energy(sigma->0) = -680.18022659 d Force = 0.5367871E-03[ 0.120E-03, 0.953E-03] d Energy = 0.5937456E-03-0.570E-04 d Force =-0.6380327E+00[-0.638E+00,-0.638E+00] d Ewald =-0.6380320E+00-0.761E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1021784E-02 (-0.5680275E-01) number of electron 559.9999985 magnetization augmentation part 34.9340142 magnetization free energy = -0.670604419330E+03 energy without entropy= -0.670604419330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1170100E-02 (-0.1324328E-02) number of electron 559.9999985 magnetization augmentation part 34.9351997 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0710 1.0710 free energy = -0.670605589430E+03 energy without entropy= -0.670605589430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 145( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8475880E-04 (-0.3891542E-04) number of electron 559.9999985 magnetization augmentation part 34.9351997 magnetization free energy = -0.670605504671E+03 energy without entropy= -0.670605504671E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1265 2 -39.9579 3 -39.5996 4 -39.5996 5 -39.9262 6 -40.5706 7 -40.5639 8 -40.5639 9 -44.2222 10 -44.2222 11 -42.3441 12 -42.3441 13 -42.3762 14 -42.4532 15 -42.2844 16 -42.2844 17 -99.0892 18 -99.0892 19 -98.8310 20 -98.8310 21 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0.000E+00 -.584E+01 0.382E-02 -.220E-12 0.124E-02 0.860E+02 -.464E-12 0.548E+02 -.942E+02 -.167E-14 -.553E+02 0.819E+01 0.000E+00 0.587E+00 -.323E-03 -.265E-12 -.144E-02 -.911E+02 0.420E-12 -.188E+03 0.988E+02 -.609E-13 0.192E+03 -.765E+01 0.000E+00 -.374E+01 0.366E-02 -.169E-12 -.405E-02 ----------------------------------------------------------------------------------------------- 0.782E+02 0.498E-10 0.159E+03 0.199E-12 0.156E-12 -.466E-11 -.782E+02 0.000E+00 -.159E+03 -.909E-01 -.704E-11 0.276E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.91614 8.02780 1.64359 0.009921 0.000000 -0.003652 4.46963 8.02780 4.09771 0.004720 0.000000 0.019662 5.65275 13.13154 4.48148 0.015280 0.017127 -0.015710 5.65275 2.92406 4.48148 0.015280 -0.017127 -0.015710 0.12750 0.00000 4.26795 -0.000977 0.000000 -0.001584 3.48410 0.00000 1.36324 0.003944 0.000000 0.007495 2.90342 4.95885 2.18697 -0.014563 -0.008026 0.001951 2.90342 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0.002337 0.005079 -0.000407 1.32832 11.07135 4.87831 -0.014835 0.010208 -0.002779 1.32832 4.98425 4.87831 -0.014835 -0.010208 -0.002779 5.35266 8.02780 9.83171 0.002856 0.000000 0.011945 6.27783 8.02780 8.57916 0.006958 0.000000 -0.015817 6.25248 0.00000 6.40488 -0.005709 0.000000 -0.006688 1.02590 0.00000 9.79990 -0.001084 0.000000 -0.003225 5.73765 0.00000 7.88387 -0.005231 0.000000 0.011848 1.58191 0.00000 8.33283 0.004624 0.000000 0.005503 1.43328 2.59165 2.63661 -0.006196 0.008515 0.004456 1.43328 13.46395 2.63661 -0.006196 -0.008515 0.004456 0.40860 2.13416 1.55224 -0.009013 0.003463 -0.003368 0.40860 13.92144 1.55224 -0.009013 -0.003463 -0.003368 4.46130 13.47345 9.34852 -0.006100 -0.008729 0.010403 4.46130 2.58215 9.34852 -0.006100 0.008729 0.010403 5.97533 14.10190 9.32046 0.014917 -0.003566 0.009620 5.97533 1.95370 9.32046 0.014917 0.003566 0.009620 9.25724 10.63900 9.17870 -0.019670 0.018457 0.030217 9.25724 5.41660 9.17870 -0.019670 -0.018457 0.030217 1.10462 9.90315 9.03929 -0.001105 -0.002769 -0.004131 1.10462 6.15245 9.03929 -0.001105 0.002769 -0.004131 7.22932 2.14240 1.77023 0.001664 -0.017479 0.014837 7.22932 13.91320 1.77023 0.001664 0.017479 0.014837 6.84840 3.68502 1.45546 -0.006396 -0.011912 0.015323 6.84840 12.37058 1.45546 -0.006396 0.011912 0.015323 5.87128 0.00000 3.83535 -0.000647 0.000000 -0.027644 0.81033 0.00000 12.03795 -0.082599 0.000000 0.045127 4.54242 0.00000 4.67561 0.027172 0.000000 0.007892 2.35574 0.00000 11.79881 0.017583 0.000000 0.040525 ----------------------------------------------------------------------------------- total drift: -0.112262 0.000000 -0.105932 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1827223826 eV energy without entropy= -680.1827223826 energy(sigma->0) = -680.18272238 d Force = 0.2378711E-02[ 0.156E-02, 0.320E-02] d Energy = 0.2495791E-02-0.117E-03 d Force =-0.8097446E-01[-0.798E-01,-0.822E-01] d Ewald =-0.8097086E-01-0.360E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002496 1 .order -0.002379 -0.003199 -0.001558 (g-gl).g = 0.130E-01 g.g = 0.109E-01 gl.gl = 0.119E-01 g(Force) = 0.109E-01 g(Stress)= 0.000E+00 ortho = 0.627E-03 gamma = 1.09327 trial = 0.27540 opt step = 0.53684 (harmonic = 0.53684) maximal distance =0.01169388 next E = -680.183345 (d E = -0.00312) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4852075E-03 (-0.5073503E-01) number of electron 559.9999983 magnetization augmentation part 34.9311723 magnetization free energy = -0.670605104222E+03 energy without entropy= -0.670605104222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1000472E-02 (-0.1151226E-02) number of electron 559.9999983 magnetization augmentation part 34.9324271 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1019 1.1019 free energy = -0.670606104694E+03 energy without entropy= -0.670606104694E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 146( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.7306221E-04 (-0.3500433E-04) number of electron 559.9999983 magnetization augmentation part 34.9324271 magnetization free energy = -0.670606031632E+03 energy without entropy= -0.670606031632E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1245 2 -39.9576 3 -39.5969 4 -39.5969 5 -39.9241 6 -40.5698 7 -40.5618 8 -40.5618 9 -44.2208 10 -44.2208 11 -42.3496 12 -42.3496 13 -42.3801 14 -42.4605 15 -42.2832 16 -42.2832 17 -99.0947 18 -99.0947 19 -98.8309 20 -98.8309 21 -97.0980 22 -97.0980 23 -97.1053 24 -97.1053 25 -98.2729 26 -98.2466 27 -98.2001 28 -98.2001 29 -98.0530 30 -97.5279 31 -98.1775 32 -98.1775 33 -78.3284 34 -78.3284 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0.989E+02 -.594E-14 0.192E+03 -.768E+01 0.000E+00 -.377E+01 0.293E-02 0.115E-12 -.423E-02 ----------------------------------------------------------------------------------------------- 0.783E+02 0.289E-10 0.158E+03 0.000E+00 -.166E-12 -.236E-11 -.783E+02 0.000E+00 -.158E+03 -.867E-01 0.126E-10 0.236E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.91596 8.02780 1.64407 0.010306 0.000000 -0.003826 4.46883 8.02780 4.09778 0.004929 0.000000 0.016113 5.65248 13.13137 4.48245 0.012788 0.018207 -0.016544 5.65248 2.92423 4.48245 0.012788 -0.018207 -0.016544 0.12761 0.00000 4.26763 -0.000605 0.000000 -0.005049 3.48342 0.00000 1.36341 0.003078 0.000000 0.007109 2.90381 4.95824 2.18727 -0.015234 -0.009284 0.000631 2.90381 11.09736 2.18727 -0.015234 0.009284 0.000631 8.92242 12.19979 3.28785 -0.000149 0.020163 0.022359 8.92242 3.85581 3.28785 -0.000149 -0.020163 0.022359 1.35076 12.12120 7.98618 0.015207 0.003383 0.027797 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6.84685 3.68383 1.45559 -0.012675 -0.006328 0.007875 6.84685 12.37177 1.45559 -0.012675 0.006328 0.007875 5.86956 0.00000 3.83546 -0.007946 0.000000 -0.006007 0.80532 0.00000 12.03716 -0.083055 0.000000 0.043693 4.54057 0.00000 4.67594 0.027094 0.000000 0.009010 2.35029 0.00000 11.80047 0.072669 0.000000 0.067834 ----------------------------------------------------------------------------------- total drift: -0.086362 0.000000 -0.066321 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1835556758 eV energy without entropy= -680.1835556758 energy(sigma->0) = -680.18355568 d Force = 0.7837138E-03[ 0.883E-04, 0.148E-02] d Energy = 0.8332931E-03-0.496E-04 d Force =-0.7466475E-01[-0.736E-01,-0.757E-01] d Ewald =-0.7466346E-01-0.129E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1461378E-02 (-0.5348050E-01) number of electron 559.9999983 magnetization augmentation part 34.9298100 magnetization free energy = -0.670607566072E+03 energy without entropy= -0.670607566072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1037355E-02 (-0.1163466E-02) number of electron 559.9999982 magnetization augmentation part 34.9303039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0052 1.0052 free energy = -0.670608603428E+03 energy without entropy= -0.670608603428E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 147( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5301497E-04 (-0.2970897E-04) number of electron 559.9999982 magnetization augmentation part 34.9303039 magnetization free energy = -0.670608550413E+03 energy without entropy= -0.670608550413E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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0.00000 vdW -9.64440 -11.53720 -8.49141 -0.00000 0.00000 0.44172 ------------------------------------------------------------------------------------- Total -5.93072 -8.06365 -4.17889 0.00000 0.00000 1.16830 in kB -2.46546 -3.35213 -1.73721 0.00000 0.00000 0.48567 external pressure = -2.52 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- 7.91590 8.02780 1.64450 0.012760 0.000000 -0.003529 4.46811 8.02780 4.09801 0.003988 0.000000 0.014551 5.65235 13.13140 4.48320 0.011087 0.018628 -0.016642 5.65235 2.92420 4.48320 0.011087 -0.018628 -0.016642 0.12771 0.00000 4.26727 0.000218 0.000000 -0.006812 3.48281 0.00000 1.36365 0.002438 0.000000 0.005008 2.90403 4.95756 2.18755 -0.014343 -0.010756 0.000699 2.90403 11.09804 2.18755 -0.014343 0.010756 0.000699 8.92201 12.19975 3.28794 0.002618 0.017119 0.017688 8.92201 3.85585 3.28794 0.002618 -0.017119 0.017688 1.35131 12.12091 7.98607 0.020590 0.003473 0.019051 1.35131 3.93469 7.98607 0.020590 -0.003473 0.019051 8.39384 0.00000 8.29387 -0.004934 0.000000 -0.007002 3.48777 8.02780 8.01308 -0.000052 0.000000 -0.002166 6.08972 11.87402 8.23571 -0.008422 -0.006415 -0.004874 6.08972 4.18158 8.23571 -0.008422 0.006415 -0.004874 8.52296 13.36159 6.16294 -0.007634 -0.012360 -0.037639 8.52296 2.69401 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----------------------------------------------------------------------------------- total drift: -0.076903 0.000000 -0.058369 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1863022336 eV energy without entropy= -680.1863022336 energy(sigma->0) = -680.18630223 d Force = 0.2621068E-02[ 0.217E-02, 0.308E-02] d Energy = 0.2746558E-02-0.125E-03 d Force =-0.3376141E+01[-0.337E+01,-0.338E+01] d Ewald =-0.3376144E+01 0.229E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002747 1 .order -0.002621 -0.003076 -0.002166 (g-gl).g = 0.130E-01 g.g = 0.141E-01 gl.gl = 0.109E-01 g(Force) = 0.141E-01 g(Stress)= 0.000E+00 ortho = 0.338E-03 gamma = 1.18515 trial = 0.21233 opt step = 0.71765 (harmonic = 0.71765) maximal distance =0.01915798 next E = -680.188754 (d E = -0.00520) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3644333E-02 (-0.3041121E+00) number of electron 559.9999982 magnetization augmentation part 34.9261755 magnetization free energy = -0.670604959095E+03 energy without entropy= -0.670604959095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5973668E-02 (-0.6662754E-02) number of electron 559.9999982 magnetization augmentation part 34.9270376 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9907 0.9907 free energy = -0.670610932763E+03 energy without entropy= -0.670610932763E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3492990E-03 (-0.1654042E-03) number of electron 559.9999982 magnetization augmentation part 34.9265024 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4637 1.0152 1.9123 free energy = -0.670610583464E+03 energy without entropy= -0.670610583464E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3895017E-04 (-0.1428802E-03) number of electron 559.9999982 magnetization augmentation part 34.9267444 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 2.1801 0.9174 0.9174 free energy = -0.670610544513E+03 energy without entropy= -0.670610544513E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 148( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.7561830E-06 (-0.2673419E-04) number of electron 559.9999982 magnetization augmentation part 34.9267444 magnetization free energy = -0.670610545270E+03 energy without entropy= -0.670610545270E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1167 2 -39.9539 3 -39.6038 4 -39.6038 5 -39.9219 6 -40.5706 7 -40.5571 8 -40.5571 9 -44.2116 10 -44.2116 11 -42.3422 12 -42.3422 13 -42.3927 14 -42.4600 15 -42.2990 16 -42.2990 17 -99.0964 18 -99.0964 19 -98.8216 20 -98.8216 21 -97.1114 22 -97.1114 23 -97.1030 24 -97.1030 25 -98.2676 26 -98.2522 27 -98.1997 28 -98.1997 29 -98.0627 30 -97.5240 31 -98.1763 32 -98.1763 33 -78.3407 34 -78.3407 35 -78.5419 36 -78.5419 37 -78.5569 38 -78.5569 39 -78.7100 40 -78.7100 41 -78.4176 42 -78.4176 43 -78.4743 44 -78.4743 45 -78.9641 46 -78.9641 47 -78.3702 48 -78.3702 49 -79.3077 50 -80.2270 51 -80.2270 52 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-.327E-12 -.453E-12 0.773E-11 -.783E+02 0.000E+00 -.156E+03 -.530E-01 -.450E-11 0.208E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.91575 8.02780 1.64551 0.016912 0.000000 -0.004111 4.46640 8.02780 4.09856 0.000980 0.000000 0.016122 5.65205 13.13145 4.48501 0.007111 0.020738 -0.016249 5.65205 2.92415 4.48501 0.007111 -0.020738 -0.016249 0.12796 0.00000 4.26641 0.002505 0.000000 -0.007059 3.48135 0.00000 1.36423 -0.001178 0.000000 0.002217 2.90456 4.95594 2.18823 -0.017075 -0.011682 -0.000496 2.90456 11.09966 2.18823 -0.017075 0.011682 -0.000496 8.92104 12.19966 3.28816 0.013674 0.008974 0.009542 8.92104 3.85594 3.28816 0.013674 -0.008974 0.009542 1.35263 12.12022 7.98580 0.029129 0.005427 -0.003504 1.35263 3.93538 7.98580 0.029129 -0.005427 -0.003504 8.39498 0.00000 8.29157 0.000500 0.000000 -0.000310 3.48750 8.02780 8.01433 -0.005751 0.000000 -0.009182 6.09029 11.87344 8.23712 -0.008556 -0.017082 -0.018483 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-0.090679 0.000000 0.001665 2.33507 0.00000 11.80823 -0.082695 0.000000 -0.031796 ----------------------------------------------------------------------------------- total drift: -0.188144 0.000000 -0.013580 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1887681629 eV energy without entropy= -680.1887681629 energy(sigma->0) = -680.18876816 d Force = 0.2391312E-02[-0.372E-03, 0.515E-02] d Energy = 0.2465929E-02-0.746E-04 d Force =-0.8005657E+01[-0.799E+01,-0.803E+01] d Ewald =-0.8005664E+01 0.718E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1211680E-02 (-0.2354227E-01) number of electron 559.9999983 magnetization augmentation part 34.9274029 magnetization free energy = -0.670611756194E+03 energy without entropy= -0.670611756194E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5047913E-03 (-0.5394702E-03) number of electron 559.9999983 magnetization augmentation part 34.9270006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9179 0.9179 free energy = -0.670612260985E+03 energy without entropy= -0.670612260985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 149( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.2078139E-04 (-0.1090290E-04) number of electron 559.9999983 magnetization augmentation part 34.9270006 magnetization free energy = -0.670612240204E+03 energy without entropy= -0.670612240204E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1153 2 -39.9521 3 -39.6045 4 -39.6045 5 -39.9214 6 -40.5706 7 -40.5559 8 -40.5559 9 -44.2102 10 -44.2102 11 -42.3419 12 -42.3419 13 -42.3938 14 -42.4584 15 -42.3003 16 -42.3003 17 -99.0958 18 -99.0958 19 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0.006247 1.10464 6.15246 9.03758 0.022622 0.016103 0.006247 7.22734 2.13816 1.77561 -0.005985 0.028336 0.010848 7.22734 13.91744 1.77561 -0.005985 -0.028336 0.010848 6.84008 3.67908 1.45630 -0.051392 0.033575 -0.037557 6.84008 12.37652 1.45630 -0.051392 -0.033575 -0.037557 5.86239 0.00000 3.83591 -0.038730 0.000000 0.077775 0.78243 0.00000 12.03564 0.029567 0.000000 -0.091237 4.53417 0.00000 4.67763 -0.086148 0.000000 0.001347 2.33180 0.00000 11.80966 -0.093675 0.000000 -0.040622 ----------------------------------------------------------------------------------- total drift: -0.174708 0.000000 0.009681 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1905099029 eV energy without entropy= -680.1905099029 energy(sigma->0) = -680.19050990 d Force = 0.1737372E-02[ 0.162E-02, 0.186E-02] d Energy = 0.1741740E-02-0.437E-05 d Force =-0.2747708E+01[-0.275E+01,-0.275E+01] d Ewald =-0.2747710E+01 0.143E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001742 1 .order -0.001737 -0.001859 -0.001615 (g-gl).g = 0.301E-01 g.g = 0.296E-01 gl.gl = 0.141E-01 g(Force) = 0.296E-01 g(Stress)= 0.000E+00 ortho =-0.736E-03 gamma = 2.13595 trial = 0.06637 opt step = 0.26548 (harmonic = 0.50560) maximal distance =0.01593655 next E = -680.195850 (d E = -0.00708) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1065498E-03 (-0.2100537E+00) number of electron 559.9999985 magnetization augmentation part 34.9296608 magnetization free energy = -0.670612154435E+03 energy without entropy= -0.670612154435E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.4132956E-02 (-0.4565855E-02) number of electron 559.9999985 magnetization augmentation part 34.9284907 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9282 0.9282 free energy = -0.670616287391E+03 energy without entropy= -0.670616287391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1806365E-03 (-0.1044401E-03) number of electron 559.9999985 magnetization augmentation part 34.9284931 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 1.0201 1.9207 free energy = -0.670616106755E+03 energy without entropy= -0.670616106755E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7701783E-05 (-0.1053698E-03) number of electron 559.9999985 magnetization augmentation part 34.9296621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3342 2.1853 0.9086 0.9086 free energy = -0.670616114456E+03 energy without entropy= -0.670616114456E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 150( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5232534E-05 (-0.1899232E-04) number of electron 559.9999985 magnetization augmentation part 34.9296621 magnetization free energy = -0.670616109224E+03 energy without entropy= -0.670616109224E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1094 2 -39.9439 3 -39.6047 4 -39.6047 5 -39.9179 6 -40.5697 7 -40.5520 8 -40.5520 9 -44.2063 10 -44.2063 11 -42.3417 12 -42.3417 13 -42.3917 14 -42.4527 15 -42.3023 16 -42.3023 17 -99.0859 18 -99.0859 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-0.009263 -0.002542 1.10485 6.15263 9.03697 0.012330 0.009263 -0.002542 7.22652 2.13665 1.77789 -0.011736 0.027775 0.006923 7.22652 13.91895 1.77789 -0.011736 -0.027775 0.006923 6.83628 3.67702 1.45634 -0.039579 0.022347 -0.027633 6.83628 12.37858 1.45634 -0.039579 -0.022347 -0.027633 5.85852 0.00000 3.83682 -0.033461 0.000000 0.061362 0.77131 0.00000 12.03420 0.031377 0.000000 -0.098126 4.53028 0.00000 4.67848 -0.072241 0.000000 0.002726 2.32198 0.00000 11.81396 -0.141510 0.000000 -0.068101 ----------------------------------------------------------------------------------- total drift: -0.117973 0.000000 -0.051701 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1944686989 eV energy without entropy= -680.1944686989 energy(sigma->0) = -680.19446870 d Force = 0.3911631E-02[ 0.298E-02, 0.485E-02] d Energy = 0.3958796E-02-0.472E-04 d Force =-0.8219898E+01[-0.820E+01,-0.824E+01] d Ewald =-0.8219905E+01 0.655E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1389884E-01 (-0.8458551E+00) number of electron 559.9999984 magnetization augmentation part 34.9332210 magnetization free energy = -0.670602215615E+03 energy without entropy= -0.670602215615E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1726784E-01 (-0.1877234E-01) number of electron 559.9999983 magnetization augmentation part 34.9315406 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9250 0.9250 free energy = -0.670619483453E+03 energy without entropy= -0.670619483453E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8919683E-03 (-0.4162800E-03) number of electron 559.9999983 magnetization augmentation part 34.9311851 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4798 1.0146 1.9450 free energy = -0.670618591484E+03 energy without entropy= -0.670618591484E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1924262E-04 (-0.4396551E-03) number of electron 559.9999984 magnetization augmentation part 34.9334673 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3221 2.1472 0.9096 0.9096 free energy = -0.670618572242E+03 energy without entropy= -0.670618572242E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 151( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2977551E-04 (-0.8207932E-04) number of electron 559.9999984 magnetization augmentation part 34.9334673 magnetization free energy = -0.670618542466E+03 energy without entropy= -0.670618542466E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0996 2 -39.9296 3 -39.6041 4 -39.6041 5 -39.9121 6 -40.5674 7 -40.5457 8 -40.5457 9 -44.2000 10 -44.2000 11 -42.3422 12 -42.3422 13 -42.3863 14 -42.4428 15 -42.3044 16 -42.3044 17 -99.0701 18 -99.0701 19 -98.7978 20 -98.7978 21 -97.1124 22 -97.1124 23 -97.1248 24 -97.1248 25 -98.2581 26 -98.2532 27 -98.2026 28 -98.2026 29 -98.0587 30 -97.5107 31 -98.1666 32 -98.1666 33 -78.3234 34 -78.3234 35 -78.5381 36 -78.5381 37 -78.5236 38 -78.5236 39 -78.6764 40 -78.6764 41 -78.3647 42 -78.3647 43 -78.4567 44 -78.4567 45 -78.9595 46 -78.9595 47 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----------------------------------------------------------------------------------------------- 0.780E+02 0.731E-10 0.154E+03 -.139E-11 -.346E-12 -.421E-11 -.780E+02 0.000E+00 -.155E+03 -.109E+00 0.421E-12 0.584E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.91586 8.02780 1.64822 0.017573 0.000000 -0.009940 4.46162 8.02780 4.10061 0.002217 0.000000 0.017454 5.65142 13.13228 4.48955 0.000047 0.024546 -0.010272 5.65142 2.92332 4.48955 0.000047 -0.024546 -0.010272 0.12874 0.00000 4.26378 -0.003667 0.000000 0.000211 3.47721 0.00000 1.36590 -0.004830 0.000000 -0.006878 2.90549 4.95101 2.19013 -0.012491 -0.007767 -0.005231 2.90549 11.10459 2.19013 -0.012491 0.007767 -0.005231 8.91874 12.19968 3.28906 0.018459 -0.019512 -0.022711 8.91874 3.85592 3.28906 0.018459 0.019512 -0.022711 1.35725 12.11845 7.98493 0.030073 0.021338 -0.034749 1.35725 3.93715 7.98493 0.030073 -0.021338 -0.034749 8.39820 0.00000 8.28510 -0.004264 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0.00000 3.83862 -0.021508 0.000000 0.027043 0.74907 0.00000 12.03130 0.044521 0.000000 -0.117767 4.52250 0.00000 4.68017 -0.047068 0.000000 0.003603 2.30236 0.00000 11.82255 -0.229723 0.000000 -0.125828 ----------------------------------------------------------------------------------- total drift: -0.166229 0.000000 0.009019 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.1968477056 eV energy without entropy= -680.1968477056 energy(sigma->0) = -680.19684771 d Force = 0.2571724E-02[-0.811E-03, 0.595E-02] d Energy = 0.2379007E-02 0.193E-03 d Force =-0.1633512E+02[-0.163E+02,-0.164E+02] d Ewald =-0.1633513E+02 0.846E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1572067E-02 (-0.8482305E-01) number of electron 559.9999984 magnetization augmentation part 34.9335575 magnetization free energy = -0.670620144309E+03 energy without entropy= -0.670620144309E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1794224E-02 (-0.1948453E-02) number of electron 559.9999984 magnetization augmentation part 34.9334130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9661 0.9661 free energy = -0.670621938533E+03 energy without entropy= -0.670621938533E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 152( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6059614E-04 (-0.4537080E-04) number of electron 559.9999984 magnetization augmentation part 34.9334130 magnetization free energy = -0.670621877937E+03 energy without entropy= -0.670621877937E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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Number of pair interactions contributing to vdW energy: 1130571 Edisp (eV): -9.57858 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 128026.26989127023.78219************ 0.00000 0.00000 602.77076 Hartree136965.66639136725.20627************ 0.00000 -0.00000 376.57999 E(xc) -2504.97204 -2509.03724 -2506.43580 -0.00000 -0.00000 1.95549 Local ************************255704.08110 0.00000 0.00000 -939.98218 n-local -682.16362 -691.04994 -680.55282 0.00000 -0.00000 -3.26777 augment 153.11881 169.50381 157.15405 -0.00000 -0.00000 -1.96071 Kinetic 10136.89402 10368.89178 10198.10353 -0.00000 0.00000 -35.59155 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.67123 -11.49903 -8.44071 -0.00000 0.00000 0.42500 ------------------------------------------------------------------------------------- Total -6.01624 -7.85114 -3.89634 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-0.014774 -0.008571 0.009688 9.26008 10.64704 9.17420 0.033307 -0.012018 -0.015627 9.26008 5.40856 9.17420 0.033307 0.012018 -0.015627 1.10537 9.90254 9.03526 -0.012802 0.008231 -0.024320 1.10537 6.15306 9.03526 -0.012802 -0.008231 -0.024320 7.22423 2.13275 1.78392 -0.024747 0.022991 -0.005647 7.22423 13.92285 1.78392 -0.024747 -0.022991 -0.005647 6.82616 3.67157 1.45638 -0.000342 -0.009729 0.000888 6.82616 12.38403 1.45638 -0.000342 0.009729 0.000888 5.84815 0.00000 3.83933 -0.012780 0.000000 0.006988 0.74201 0.00000 12.02982 0.019616 0.000000 -0.083769 4.51975 0.00000 4.68074 -0.013316 0.000000 0.006551 2.29492 0.00000 11.82478 -0.170709 0.000000 -0.091479 ----------------------------------------------------------------------------------- total drift: -0.151934 0.000000 -0.043382 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2004542480 eV energy without entropy= -680.2004542480 energy(sigma->0) = -680.20045425 d Force = 0.3596972E-02[ 0.295E-02, 0.424E-02] d Energy = 0.3606542E-02-0.957E-05 d Force =-0.3339686E+01[-0.333E+01,-0.335E+01] d Ewald =-0.3339688E+01 0.235E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003607 1 .order -0.003597 -0.004241 -0.002953 (g-gl).g = 0.412E-01 g.g = 0.482E-01 gl.gl = 0.296E-01 g(Force) = 0.482E-01 g(Stress)= 0.000E+00 ortho =-0.204E-02 gamma = 1.39124 trial = 0.09339 opt step = 0.30745 (harmonic = 0.30745) maximal distance =0.02736718 next E = -680.203829 (d E = -0.00698) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4956715E-02 (-0.4429898E+00) number of electron 559.9999990 magnetization augmentation part 34.9370694 magnetization free energy = -0.670616981818E+03 energy without entropy= -0.670616981818E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8700421E-02 (-0.9628503E-02) number of electron 559.9999990 magnetization augmentation part 34.9372499 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9843 0.9843 free energy = -0.670625682239E+03 energy without entropy= -0.670625682239E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3604196E-03 (-0.2341663E-03) number of electron 559.9999990 magnetization augmentation part 34.9370874 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4525 1.0423 1.8628 free energy = -0.670625321819E+03 energy without entropy= -0.670625321819E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4124517E-04 (-0.1991765E-03) number of electron 559.9999990 magnetization augmentation part 34.9375755 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3476 2.1329 0.9550 0.9550 free energy = -0.670625363064E+03 energy without entropy= -0.670625363064E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 153( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.5929047E-05 (-0.3853155E-04) number of electron 559.9999990 magnetization augmentation part 34.9375755 magnetization free energy = -0.670625357135E+03 energy without entropy= -0.670625357135E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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of pair interactions contributing to vdW energy: 1130576 Edisp (eV): -9.57906 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 128028.20464127033.46654************ 0.00000 -0.00000 603.66215 Hartree136965.36424136731.02682************ 0.00000 -0.00000 376.88151 E(xc) -2505.03886 -2509.08562 -2506.48843 -0.00000 -0.00000 1.95863 Local ************************255708.63924 0.00000 -0.00000 -940.73672 n-local -682.19129 -691.04784 -680.95451 0.00000 0.00000 -3.28707 augment 153.19111 169.54076 157.13470 -0.00000 -0.00000 -2.00034 Kinetic 10137.41515 10369.04582 10198.30042 -0.00000 -0.00000 -36.16993 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.67776 -11.48639 -8.42462 -0.00000 0.00000 0.42261 ------------------------------------------------------------------------------------- Total -5.60924 -7.50854 -3.93022 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-0.003218 -0.021234 0.027591 9.26160 10.64872 9.17255 -0.016431 0.008360 0.034063 9.26160 5.40688 9.17255 -0.016431 -0.008360 0.034063 1.10561 9.90233 9.03413 -0.028438 0.016897 -0.029576 1.10561 6.15327 9.03413 -0.028438 -0.016897 -0.029576 7.22277 2.13076 1.78729 -0.030958 0.017739 -0.009693 7.22277 13.92484 1.78729 -0.030958 -0.017739 -0.009693 6.82035 3.66849 1.45632 0.030341 -0.035609 0.029053 6.82035 12.38711 1.45632 0.030341 0.035609 0.029053 5.84214 0.00000 3.84096 0.006414 0.000000 -0.041678 0.72583 0.00000 12.02644 -0.060322 0.000000 0.002041 4.51345 0.00000 4.68204 0.060574 0.000000 0.013976 2.27786 0.00000 11.82991 -0.050204 0.000000 -0.010779 ----------------------------------------------------------------------------------- total drift: -0.077276 0.000000 -0.087629 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2044177040 eV energy without entropy= -680.2044177040 energy(sigma->0) = -680.20441770 d Force = 0.3796333E-02[ 0.824E-03, 0.677E-02] d Energy = 0.3963456E-02-0.167E-03 d Force =-0.7589501E+01[-0.754E+01,-0.764E+01] d Ewald =-0.7589509E+01 0.719E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2289068E-02 (-0.1744417E-01) number of electron 559.9999989 magnetization augmentation part 34.9369680 magnetization free energy = -0.670627652133E+03 energy without entropy= -0.670627652133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3810750E-03 (-0.4428352E-03) number of electron 559.9999989 magnetization augmentation part 34.9372062 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1287 1.1287 free energy = -0.670628033208E+03 energy without entropy= -0.670628033208E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 154( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 0.3380064E-04 (-0.1541983E-04) number of electron 559.9999989 magnetization augmentation part 34.9372062 magnetization free energy = -0.670627999407E+03 energy without entropy= -0.670627999407E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0872 2 -39.9124 3 -39.6016 4 -39.6016 5 -39.9167 6 -40.5691 7 -40.5369 8 -40.5369 9 -44.2030 10 -44.2030 11 -42.3647 12 -42.3647 13 -42.3999 14 -42.4607 15 -42.3113 16 -42.3113 17 -99.0721 18 -99.0721 19 -98.7963 20 -98.7963 21 -97.1177 22 -97.1177 23 -97.1363 24 -97.1363 25 -98.2559 26 -98.2520 27 -98.2108 28 -98.2108 29 -98.0579 30 -97.5072 31 -98.1505 32 -98.1505 33 -78.3058 34 -78.3058 35 -78.5366 36 -78.5366 37 -78.5121 38 -78.5121 39 -78.6941 40 -78.6941 41 -78.3722 42 -78.3722 43 -78.4850 44 -78.4850 45 -78.9673 46 -78.9673 47 -78.3380 48 -78.3380 49 -79.3139 50 -80.2154 51 -80.2154 52 -78.8617 53 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0.863E-13 -.165E-11 -.772E+02 0.000E+00 -.153E+03 -.681E-01 0.177E-11 -.576E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.91634 8.02780 1.64989 0.016582 0.000000 -0.015167 4.45825 8.02780 4.10244 0.000489 0.000000 0.009417 5.65093 13.13340 4.49258 -0.007884 0.019554 -0.008161 5.65093 2.92220 4.49258 -0.007884 -0.019554 -0.008161 0.12919 0.00000 4.26189 -0.008580 0.000000 -0.002670 3.47410 0.00000 1.36693 -0.007697 0.000000 -0.006438 2.90591 4.94733 2.19133 -0.005548 -0.004436 -0.009395 2.90591 11.10827 2.19133 -0.005548 0.004436 -0.009395 8.91746 12.19913 3.28908 0.005816 -0.038026 -0.034765 8.91746 3.85647 3.28908 0.005816 0.038026 -0.034765 1.36117 12.11782 7.98343 0.020649 0.038945 -0.045573 1.36117 3.93778 7.98343 0.020649 -0.038945 -0.045573 8.40031 0.00000 8.28096 -0.019278 0.000000 0.034888 3.48613 8.02780 8.01862 0.018941 0.000000 -0.055094 6.09286 11.86927 8.24132 0.018117 -0.017130 -0.079377 6.09286 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0.010568 0.000000 0.007953 1.41641 2.57956 2.63532 -0.018629 0.014260 -0.028754 1.41641 13.47604 2.63532 -0.018629 -0.014260 -0.028754 0.38397 2.13290 1.54806 0.017543 -0.011269 -0.000182 0.38397 13.92270 1.54806 0.017543 0.011269 -0.000182 4.46833 13.46110 9.34829 0.004697 0.027806 0.006696 4.46833 2.59450 9.34829 0.004697 -0.027806 0.006696 5.98228 14.09449 9.31694 -0.006869 0.018678 0.024584 5.98228 1.96111 9.31694 -0.006869 -0.018678 0.024584 9.26173 10.64904 9.17252 -0.004959 0.003861 0.024843 9.26173 5.40656 9.17252 -0.004959 -0.003861 0.024843 1.10546 9.90240 9.03376 -0.012875 0.008122 -0.017427 1.10546 6.15320 9.03376 -0.012875 -0.008122 -0.017427 7.22234 2.13057 1.78776 -0.027618 0.027495 -0.006439 7.22234 13.92503 1.78776 -0.027618 -0.027495 -0.006439 6.81963 3.66777 1.45650 0.021951 -0.023544 0.020070 6.81963 12.38783 1.45650 0.021951 0.023544 0.020070 5.84124 0.00000 3.84094 0.000813 0.000000 -0.023682 0.72290 0.00000 12.02593 -0.056273 0.000000 0.003129 4.51286 0.00000 4.68234 0.039182 0.000000 0.013146 2.27486 0.00000 11.83064 -0.007454 0.000000 0.015944 ----------------------------------------------------------------------------------- total drift: -0.104443 0.000000 -0.101352 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2072178272 eV energy without entropy= -680.2072178272 energy(sigma->0) = -680.20721783 d Force = 0.2790108E-02[ 0.236E-02, 0.322E-02] d Energy = 0.2800123E-02-0.100E-04 d Force =-0.5540738E+00[-0.555E+00,-0.554E+00] d Ewald =-0.5540766E+00 0.279E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002800 1 .order -0.002790 -0.003219 -0.002361 (g-gl).g = 0.119E-01 g.g = 0.227E-01 gl.gl = 0.482E-01 g(Force) = 0.227E-01 g(Stress)= 0.000E+00 ortho = 0.385E-02 gamma = 0.24620 trial = 0.13620 opt step = 0.51110 (harmonic = 0.51110) maximal distance =0.01311212 next E = -680.210458 (d E = -0.00604) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6543163E-03 (-0.1316864E+00) number of electron 559.9999984 magnetization augmentation part 34.9355528 magnetization free energy = -0.670628687524E+03 energy without entropy= -0.670628687524E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.2709441E-02 (-0.3223264E-02) number of electron 559.9999984 magnetization augmentation part 34.9363703 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 1.1543 free energy = -0.670631396965E+03 energy without entropy= -0.670631396965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3116364E-03 (-0.1185393E-03) number of electron 559.9999984 magnetization augmentation part 34.9360546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 1.0185 1.9151 free energy = -0.670631085328E+03 energy without entropy= -0.670631085328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 155( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2487279E-04 (-0.5315408E-04) number of electron 559.9999984 magnetization augmentation part 34.9360546 magnetization free energy = -0.670631060455E+03 energy without entropy= -0.670631060455E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0842 2 -39.9098 3 -39.6059 4 -39.6059 5 -39.9225 6 -40.5738 7 -40.5364 8 -40.5364 9 -44.2082 10 -44.2082 11 -42.3603 12 -42.3603 13 -42.4114 14 -42.4644 15 -42.3187 16 -42.3187 17 -99.0873 18 -99.0873 19 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0.032062 -0.018307 0.018564 1.10505 6.15298 9.03273 0.032062 0.018307 0.018564 7.22115 2.13003 1.78904 -0.018993 0.058178 0.004405 7.22115 13.92557 1.78904 -0.018993 -0.058178 0.004405 6.81768 3.66580 1.45701 -0.001896 0.009377 -0.003699 6.81768 12.38980 1.45701 -0.001896 -0.009377 -0.003699 5.83876 0.00000 3.84089 -0.015784 0.000000 0.029619 0.71484 0.00000 12.02451 -0.051383 0.000000 0.011101 4.51123 0.00000 4.68315 -0.024779 0.000000 0.011062 2.26660 0.00000 11.83265 0.110001 0.000000 0.090905 ----------------------------------------------------------------------------------- total drift: -0.121540 0.000000 -0.179746 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2106850161 eV energy without entropy= -680.2106850161 energy(sigma->0) = -680.21068502 d Force = 0.3291248E-02[ 0.831E-04, 0.650E-02] d Energy = 0.3467189E-02-0.176E-03 d Force =-0.1530457E+01[-0.153E+01,-0.153E+01] d Ewald =-0.1530484E+01 0.266E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2888286E-02 (-0.4165941E-01) number of electron 559.9999981 magnetization augmentation part 34.9343601 magnetization free energy = -0.670633973614E+03 energy without entropy= -0.670633973614E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.8244010E-03 (-0.9871391E-03) number of electron 559.9999981 magnetization augmentation part 34.9344052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0341 1.0341 free energy = -0.670634798015E+03 energy without entropy= -0.670634798015E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 156( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7714207E-04 (-0.3431434E-04) number of electron 559.9999981 magnetization augmentation part 34.9344052 magnetization free energy = -0.670634720873E+03 energy without entropy= -0.670634720873E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0844 2 -39.9096 3 -39.6067 4 -39.6067 5 -39.9234 6 -40.5763 7 -40.5381 8 -40.5381 9 -44.2112 10 -44.2112 11 -42.3604 12 -42.3604 13 -42.4099 14 -42.4619 15 -42.3185 16 -42.3185 17 -99.0863 18 -99.0863 19 -98.8018 20 -98.8018 21 -97.1227 22 -97.1227 23 -97.1224 24 -97.1224 25 -98.2576 26 -98.2544 27 -98.2168 28 -98.2168 29 -98.0677 30 -97.5157 31 -98.1434 32 -98.1434 33 -78.3195 34 -78.3195 35 -78.5379 36 -78.5379 37 -78.5323 38 -78.5323 39 -78.7099 40 -78.7099 41 -78.3863 42 -78.3863 43 -78.4804 44 -78.4804 45 -78.9723 46 -78.9723 47 -78.3320 48 -78.3320 49 -79.3168 50 -80.2279 51 -80.2279 52 -78.8668 53 -78.8668 54 -79.2533 55 -79.2533 56 -79.9889 57 -79.9889 58 -76.9293 59 -76.9293 60 -76.9345 61 -76.9345 62 -76.8349 63 -76.8349 64 -77.0233 65 -77.0233 66 -77.0759 67 -77.0759 68 -76.8519 69 -76.8519 70 -76.2105 71 -76.2105 72 -76.2010 73 -76.2010 74 -78.6254 75 -78.6412 76 -78.0576 77 -80.1815 78 -80.1815 79 -78.2667 80 -78.2667 81 -78.4162 82 -78.4162 83 -80.3442 84 -80.3442 85 -79.5132 86 -78.1404 87 -43.4209 88 -43.0785 89 -43.2894 90 -43.2894 91 -43.4369 92 -43.4369 93 -42.7367 94 -42.7367 95 -42.3765 96 -42.3765 97 -42.9393 98 -42.9393 99 -43.0476 100 -43.0476 101 -43.6239 102 -43.6239 103 -42.6524 104 -42.6524 105 -42.4119 106 -42.6361 107 -42.3383 108 -40.9965 109 -42.5770 110 -42.3371 111 -43.1859 112 -43.1859 113 -43.3688 114 -43.3688 115 -41.8535 116 -41.8535 117 -41.5243 118 -41.5243 119 -41.8875 120 -41.8875 121 -41.5553 122 -41.5553 123 -43.6103 124 -43.6103 125 -43.8393 126 -43.8393 127 -42.8451 128 -41.9835 129 -43.4084 130 -42.2202 E-fermi : -2.6668 XC(G=0): -3.8871 alpha+bet : -3.0568 Fermi energy: -2.6668408436 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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300 2.2334 0.00000 301 2.3177 0.00000 302 2.3706 0.00000 303 2.4201 0.00000 304 2.4420 0.00000 305 2.5497 0.00000 306 2.6416 0.00000 307 2.6716 0.00000 308 2.7489 0.00000 309 2.7972 0.00000 310 2.8003 0.00000 311 2.8352 0.00000 312 2.8359 0.00000 313 2.8960 0.00000 314 2.9571 0.00000 315 3.0040 0.00000 316 3.0417 0.00000 317 3.0938 0.00000 318 3.1251 0.00000 319 3.1462 0.00000 320 3.1895 0.00000 321 3.2642 0.00000 322 3.2711 0.00000 323 3.3182 0.00000 324 3.3567 0.00000 325 3.3910 0.00000 326 3.4312 0.00000 327 3.4782 0.00000 328 3.4861 0.00000 329 3.5574 0.00000 330 3.5611 0.00000 331 3.6299 0.00000 332 3.6498 0.00000 333 3.6533 0.00000 334 3.6690 0.00000 335 3.7012 0.00000 336 3.7022 0.00000 337 3.7495 0.00000 338 3.7614 0.00000 339 3.7995 0.00000 340 3.8322 0.00000 341 3.8530 0.00000 342 3.8951 0.00000 343 3.9401 0.00000 344 3.9851 0.00000 345 4.0164 0.00000 346 4.0381 0.00000 347 4.0448 0.00000 348 4.0615 0.00000 349 4.0702 0.00000 350 4.1008 0.00000 351 4.1425 0.00000 352 4.1681 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2.00000 98 -13.1171 2.00000 99 -13.0299 2.00000 100 -12.9517 2.00000 101 -12.6222 2.00000 102 -12.5079 2.00000 103 -12.3864 2.00000 104 -12.3362 2.00000 105 -12.2303 2.00000 106 -12.2195 2.00000 107 -12.0902 2.00000 108 -11.9807 2.00000 109 -11.9640 2.00000 110 -11.9419 2.00000 111 -11.7637 2.00000 112 -11.6235 2.00000 113 -11.6013 2.00000 114 -11.5513 2.00000 115 -11.5513 2.00000 116 -11.4430 2.00000 117 -11.3778 2.00000 118 -11.2562 2.00000 119 -11.0816 2.00000 120 -11.0467 2.00000 121 -10.9270 2.00000 122 -10.9115 2.00000 123 -10.8782 2.00000 124 -10.8769 2.00000 125 -10.8577 2.00000 126 -10.8393 2.00000 127 -10.7969 2.00000 128 -10.6568 2.00000 129 -10.5702 2.00000 130 -10.5627 2.00000 131 -10.5615 2.00000 132 -10.4514 2.00000 133 -10.3912 2.00000 134 -10.2234 2.00000 135 -10.2127 2.00000 136 -10.1107 2.00000 137 -10.1034 2.00000 138 -10.0635 2.00000 139 -10.0278 2.00000 140 -9.9795 2.00000 141 -9.6955 2.00000 142 -9.6488 2.00000 143 -9.5072 2.00000 144 -9.4141 2.00000 145 -9.4102 2.00000 146 -9.3360 2.00000 147 -9.3173 2.00000 148 -9.2507 2.00000 149 -9.0975 2.00000 150 -9.0445 2.00000 151 -8.9225 2.00000 152 -8.9011 2.00000 153 -8.8726 2.00000 154 -8.6660 2.00000 155 -8.4718 2.00000 156 -8.4348 2.00000 157 -8.3814 2.00000 158 -8.3191 2.00000 159 -8.1892 2.00000 160 -8.0991 2.00000 161 -7.9979 2.00000 162 -7.9795 2.00000 163 -7.9201 2.00000 164 -7.8969 2.00000 165 -7.8934 2.00000 166 -7.8032 2.00000 167 -7.7593 2.00000 168 -7.7569 2.00000 169 -7.6951 2.00000 170 -7.5945 2.00000 171 -7.5716 2.00000 172 -7.5158 2.00000 173 -7.5064 2.00000 174 -7.4728 2.00000 175 -7.4542 2.00000 176 -7.3987 2.00000 177 -7.3935 2.00000 178 -7.2960 2.00000 179 -7.2218 2.00000 180 -7.2108 2.00000 181 -7.1866 2.00000 182 -7.1719 2.00000 183 -7.1326 2.00000 184 -7.0963 2.00000 185 -7.0946 2.00000 186 -7.0484 2.00000 187 -7.0210 2.00000 188 -6.9632 2.00000 189 -6.9536 2.00000 190 -6.9276 2.00000 191 -6.9157 2.00000 192 -6.8229 2.00000 193 -6.8108 2.00000 194 -6.7757 2.00000 195 -6.7381 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2.00000 246 -5.1071 2.00000 247 -5.1060 2.00000 248 -5.0906 2.00000 249 -5.0799 2.00000 250 -5.0584 2.00000 251 -5.0397 2.00000 252 -5.0153 2.00000 253 -5.0073 2.00000 254 -4.9883 2.00000 255 -4.9158 2.00000 256 -4.9040 2.00000 257 -4.8982 2.00000 258 -4.8698 2.00000 259 -4.8510 2.00000 260 -4.8464 2.00000 261 -4.8023 2.00000 262 -4.7875 2.00000 263 -4.7838 2.00000 264 -4.7444 2.00000 265 -4.7299 2.00000 266 -4.6072 2.00000 267 -4.5864 2.00000 268 -4.4771 2.00000 269 -3.7464 2.00000 270 -3.7000 2.00000 271 -3.5892 2.00000 272 -3.5627 2.00000 273 -3.0691 2.00000 274 -3.0655 2.00000 275 -3.0230 2.00000 276 -3.0040 2.00000 277 -2.9823 2.00000 278 -2.9468 2.00000 279 -2.9388 2.00000 280 -2.9105 2.00000 281 -0.0864 0.00000 282 -0.0471 0.00000 283 0.5266 0.00000 284 0.6845 0.00000 285 0.7422 0.00000 286 0.9161 0.00000 287 0.9630 0.00000 288 1.2154 0.00000 289 1.6016 0.00000 290 1.6953 0.00000 291 1.7140 0.00000 292 1.7597 0.00000 293 1.8409 0.00000 294 1.8515 0.00000 295 1.9374 0.00000 296 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----------------------------------------------------------------------------------- 7.91708 8.02780 1.65004 0.015334 0.000000 -0.016908 4.45695 8.02780 4.10347 0.001995 0.000000 0.003723 5.65045 13.13453 4.49355 -0.013402 0.016949 -0.008436 5.65045 2.92107 4.49355 -0.013402 -0.016949 -0.008436 0.12911 0.00000 4.26103 -0.010936 0.000000 -0.005799 3.47254 0.00000 1.36704 -0.005120 0.000000 -0.008267 2.90590 4.94568 2.19150 -0.001883 -0.005290 -0.006951 2.90590 11.10992 2.19150 -0.001883 0.005290 -0.006951 8.91715 12.19765 3.28794 -0.008389 -0.024180 -0.014071 8.91715 3.85795 3.28794 -0.008389 0.024180 -0.014071 1.36345 12.11887 7.98132 0.026904 0.027988 -0.027385 1.36345 3.93673 7.98132 0.026904 -0.027988 -0.027385 8.40055 0.00000 8.28046 -0.013935 0.000000 0.034639 3.48655 8.02780 8.01725 0.015665 0.000000 -0.026999 6.09393 11.86784 8.23902 0.000168 -0.023693 -0.051492 6.09393 4.18776 8.23902 0.000168 0.023693 -0.051492 8.52457 13.36675 6.15997 0.083461 -0.090248 -0.003306 8.52457 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2.63414 -0.021668 -0.024789 -0.027610 0.38167 2.13231 1.54755 0.015351 0.004100 0.004928 0.38167 13.92329 1.54755 0.015351 -0.004100 0.004928 4.46948 13.46069 9.34844 -0.002620 0.020875 0.009553 4.46948 2.59491 9.34844 -0.002620 -0.020875 0.009553 5.98271 14.09421 9.31736 -0.015457 0.009633 0.014485 5.98271 1.96139 9.31736 -0.015457 -0.009633 0.014485 9.26251 10.65026 9.17238 0.023774 -0.006478 0.004512 9.26251 5.40534 9.17238 0.023774 0.006478 0.004512 1.10515 9.90256 9.03240 0.032991 -0.016681 0.018005 1.10515 6.15304 9.03240 0.032991 0.016681 0.018005 7.22039 2.13030 1.78971 -0.017475 0.045708 0.004845 7.22039 13.92530 1.78971 -0.017475 -0.045708 0.004845 6.81670 3.66492 1.45722 0.001611 0.012682 -0.000919 6.81670 12.39068 1.45722 0.001611 -0.012682 -0.000919 5.83740 0.00000 3.84114 -0.015211 0.000000 0.034553 0.71041 0.00000 12.02391 -0.052546 0.000000 0.014391 4.51021 0.00000 4.68365 -0.022265 0.000000 0.012731 2.26357 0.00000 11.83448 0.043959 0.000000 0.056040 ----------------------------------------------------------------------------------- total drift: -0.089792 0.000000 -0.151800 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2142323239 eV energy without entropy= -680.2142323239 energy(sigma->0) = -680.21423232 d Force = 0.3431768E-02[ 0.279E-02, 0.408E-02] d Energy = 0.3547308E-02-0.116E-03 d Force =-0.3403270E+01[-0.340E+01,-0.340E+01] d Ewald =-0.3403269E+01-0.640E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003547 1 .order -0.003432 -0.004077 -0.002787 (g-gl).g = 0.218E-01 g.g = 0.211E-01 gl.gl = 0.227E-01 g(Force) = 0.211E-01 g(Stress)= 0.000E+00 ortho = 0.222E-03 gamma = 0.96022 trial = 0.19150 opt step = 0.60527 (harmonic = 0.60527) maximal distance =0.01641460 next E = -680.217128 (d E = -0.00644) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2260778E-03 (-0.1921526E+00) number of electron 559.9999972 magnetization augmentation part 34.9309499 magnetization free energy = -0.670634571937E+03 energy without entropy= -0.670634571937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.3506087E-02 (-0.4366231E-02) number of electron 559.9999972 magnetization augmentation part 34.9309796 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0410 1.0410 free energy = -0.670638078024E+03 energy without entropy= -0.670638078024E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.3893635E-03 (-0.1511531E-03) number of electron 559.9999972 magnetization augmentation part 34.9311181 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 1.0116 1.9190 free energy = -0.670637688661E+03 energy without entropy= -0.670637688661E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3934540E-04 (-0.1023036E-03) number of electron 559.9999972 magnetization augmentation part 34.9302407 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3807 2.2371 0.9525 0.9525 free energy = -0.670637649315E+03 energy without entropy= -0.670637649315E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 157( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9328644E-05 (-0.1713372E-04) number of electron 559.9999972 magnetization augmentation part 34.9302407 magnetization free energy = -0.670637639987E+03 energy without entropy= -0.670637639987E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0885 2 -39.9104 3 -39.6039 4 -39.6039 5 -39.9188 6 -40.5819 7 -40.5481 8 -40.5481 9 -44.2197 10 -44.2197 11 -42.3575 12 -42.3575 13 -42.3912 14 -42.4460 15 -42.3094 16 -42.3094 17 -99.0922 18 -99.0922 19 -98.8048 20 -98.8048 21 -97.1176 22 -97.1176 23 -97.1046 24 -97.1046 25 -98.2651 26 -98.2644 27 -98.2221 28 -98.2221 29 -98.0702 30 -97.5221 31 -98.1476 32 -98.1476 33 -78.3239 34 -78.3239 35 -78.5727 36 -78.5727 37 -78.5185 38 -78.5185 39 -78.6974 40 -78.6974 41 -78.3789 42 -78.3789 43 -78.4816 44 -78.4816 45 -78.9687 46 -78.9687 47 -78.3421 48 -78.3421 49 -79.3140 50 -80.2397 51 -80.2397 52 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0.810E-12 -.300E-12 -.634E-11 -.766E+02 0.000E+00 -.155E+03 -.333E-01 0.488E-11 -.497E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.91781 8.02780 1.64994 0.008475 0.000000 -0.016910 4.45607 8.02780 4.10425 -0.001063 0.000000 0.003267 5.64993 13.13555 4.49411 -0.011815 0.018263 -0.006373 5.64993 2.92005 4.49411 -0.011815 -0.018263 -0.006373 0.12893 0.00000 4.26035 -0.015062 0.000000 -0.003453 3.47138 0.00000 1.36701 -0.005193 0.000000 -0.008401 2.90587 4.94445 2.19151 0.000209 -0.006080 -0.004217 2.90587 11.11115 2.19151 0.000209 0.006080 -0.004217 8.91691 12.19612 3.28684 -0.023021 0.003846 0.004693 8.91691 3.85948 3.28684 -0.023021 -0.003846 0.004693 1.36539 12.12006 7.97925 0.042408 0.010654 0.005618 1.36539 3.93554 7.97925 0.042408 -0.010654 0.005618 8.40050 0.00000 8.28063 -0.009631 0.000000 0.026338 3.48704 8.02780 8.01578 0.017294 0.000000 -0.005200 6.09478 11.86647 8.23657 -0.012284 -0.018214 -0.025370 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-0.019084 0.000000 0.016849 2.25701 0.00000 11.83843 -0.106653 0.000000 -0.022993 ----------------------------------------------------------------------------------- total drift: -0.061147 0.000000 -0.076345 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2168635203 eV energy without entropy= -680.2168635203 energy(sigma->0) = -680.21686352 d Force = 0.2654417E-02[-0.713E-03, 0.602E-02] d Energy = 0.2631196E-02 0.232E-04 d Force =-0.7346453E+01[-0.734E+01,-0.735E+01] d Ewald =-0.7346447E+01-0.534E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1676352E-02 (-0.4893103E-01) number of electron 559.9999968 magnetization augmentation part 34.9299140 magnetization free energy = -0.670639325667E+03 energy without entropy= -0.670639325667E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.9148967E-03 (-0.1067284E-02) number of electron 559.9999968 magnetization augmentation part 34.9301331 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0225 1.0225 free energy = -0.670640240564E+03 energy without entropy= -0.670640240564E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 158( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.7373913E-04 (-0.2950005E-04) number of electron 559.9999968 magnetization augmentation part 34.9301331 magnetization free energy = -0.670640166824E+03 energy without entropy= -0.670640166824E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0911 2 -39.9120 3 -39.6044 4 -39.6044 5 -39.9188 6 -40.5841 7 -40.5523 8 -40.5523 9 -44.2227 10 -44.2227 11 -42.3577 12 -42.3577 13 -42.3875 14 -42.4432 15 -42.3093 16 -42.3093 17 -99.0894 18 -99.0894 19 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0.002432 -0.000772 1.10582 6.15338 9.03147 0.014440 -0.002432 -0.000772 7.21774 2.13139 1.79199 -0.011393 0.002568 0.007930 7.21774 13.92421 1.79199 -0.011393 -0.002568 0.007930 6.81355 3.66218 1.45798 0.016765 0.019944 0.012369 6.81355 12.39342 1.45798 0.016765 -0.019944 0.012369 5.83274 0.00000 3.84243 -0.003178 0.000000 0.023965 0.69510 0.00000 12.02218 -0.027077 0.000000 -0.004812 4.50662 0.00000 4.68548 0.004340 0.000000 0.018207 2.25248 0.00000 11.84033 -0.105158 0.000000 -0.021807 ----------------------------------------------------------------------------------- total drift: -0.038046 0.000000 -0.066011 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2196519277 eV energy without entropy= -680.2196519277 energy(sigma->0) = -680.21965193 d Force = 0.2785755E-02[ 0.195E-02, 0.362E-02] d Energy = 0.2788407E-02-0.265E-05 d Force =-0.5123916E+01[-0.512E+01,-0.513E+01] d Ewald =-0.5123917E+01 0.498E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002788 1 .order -0.002786 -0.003624 -0.001948 (g-gl).g = 0.237E-01 g.g = 0.204E-01 gl.gl = 0.211E-01 g(Force) = 0.204E-01 g(Stress)= 0.000E+00 ortho =-0.172E-02 gamma = 1.12615 trial = 0.19676 opt step = 0.42534 (harmonic = 0.42534) maximal distance =0.01393674 next E = -680.220780 (d E = -0.00392) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5229574E-04 (-0.6520356E-01) number of electron 559.9999964 magnetization augmentation part 34.9291827 magnetization free energy = -0.670640188268E+03 energy without entropy= -0.670640188268E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1098407E-02 (-0.1357583E-02) number of electron 559.9999964 magnetization augmentation part 34.9293662 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0658 1.0658 free energy = -0.670641286675E+03 energy without entropy= -0.670641286675E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 159( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.9250297E-04 (-0.4248035E-04) number of electron 559.9999964 magnetization augmentation part 34.9293662 magnetization free energy = -0.670641194172E+03 energy without entropy= -0.670641194172E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0954 2 -39.9152 3 -39.6055 4 -39.6055 5 -39.9191 6 -40.5872 7 -40.5588 8 -40.5588 9 -44.2268 10 -44.2268 11 -42.3583 12 -42.3583 13 -42.3828 14 -42.4401 15 -42.3100 16 -42.3100 17 -99.0874 18 -99.0874 19 -98.8105 20 -98.8105 21 -97.1084 22 -97.1084 23 -97.0996 24 -97.0996 25 -98.2736 26 -98.2810 27 -98.2256 28 -98.2256 29 -98.0699 30 -97.5287 31 -98.1561 32 -98.1561 33 -78.3283 34 -78.3283 35 -78.5803 36 -78.5803 37 -78.5163 38 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12.39441 1.45834 0.024929 -0.021263 0.020518 5.83075 0.00000 3.84330 0.010161 0.000000 -0.004948 0.68844 0.00000 12.02166 0.012611 0.000000 -0.037853 4.50504 0.00000 4.68634 0.029642 0.000000 0.020900 2.24723 0.00000 11.84253 -0.108327 0.000000 -0.020889 ----------------------------------------------------------------------------------- total drift: -0.009405 0.000000 -0.110534 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2209568471 eV energy without entropy= -680.2209568471 energy(sigma->0) = -680.22095685 d Force = 0.1307178E-02[ 0.352E-03, 0.226E-02] d Energy = 0.1304919E-02 0.226E-05 d Force =-0.5940302E+01[-0.593E+01,-0.595E+01] d Ewald =-0.5940307E+01 0.508E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2482335E-02 (-0.2907214E-01) number of electron 559.9999960 magnetization augmentation part 34.9329310 magnetization free energy = -0.670643769010E+03 energy without entropy= -0.670643769010E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.5682700E-03 (-0.7338061E-03) number of electron 559.9999960 magnetization augmentation part 34.9322151 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2478 1.2478 free energy = -0.670644337280E+03 energy without entropy= -0.670644337280E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 160( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6750782E-04 (-0.3573101E-04) number of electron 559.9999960 magnetization augmentation part 34.9322151 magnetization free energy = -0.670644269772E+03 energy without entropy= -0.670644269772E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 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4.47156 2.59432 9.34907 -0.003891 -0.005321 0.001267 5.98265 14.09429 9.31895 0.003130 -0.000288 0.003721 5.98265 1.96131 9.31895 0.003130 0.000288 0.003721 9.26510 10.65230 9.17296 0.013118 0.009402 0.016431 9.26510 5.40330 9.17296 0.013118 -0.009402 0.016431 1.10649 9.90211 9.03084 -0.003971 0.017830 -0.018949 1.10649 6.15349 9.03084 -0.003971 -0.017830 -0.018949 7.21587 2.13206 1.79358 -0.005300 -0.005408 0.013299 7.21587 13.92354 1.79358 -0.005300 0.005408 0.013299 6.81202 3.66095 1.45876 0.014500 0.033917 0.009926 6.81202 12.39465 1.45876 0.014500 -0.033917 0.009926 5.82987 0.00000 3.84368 0.009397 0.000000 -0.008998 0.68523 0.00000 12.02095 0.002698 0.000000 -0.024517 4.50458 0.00000 4.68702 0.000107 0.000000 0.015613 2.24331 0.00000 11.84340 -0.031014 0.000000 0.027374 ----------------------------------------------------------------------------------- total drift: -0.066451 0.000000 -0.041961 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2241519887 eV energy without entropy= -680.2241519887 energy(sigma->0) = -680.22415199 d Force = 0.3107049E-02[ 0.216E-02, 0.406E-02] d Energy = 0.3195142E-02-0.881E-04 d Force =-0.4886166E+01[-0.489E+01,-0.488E+01] d Ewald =-0.4886168E+01 0.201E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003195 1 .order -0.003107 -0.004057 -0.002157 (g-gl).g = 0.967E-02 g.g = 0.160E-01 gl.gl = 0.204E-01 g(Force) = 0.160E-01 g(Stress)= 0.000E+00 ortho = 0.154E-02 gamma = 0.47502 trial = 0.24248 opt step = 0.51794 (harmonic = 0.51794) maximal distance =0.00877113 next E = -680.225289 (d E = -0.00433) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4490021E-03 (-0.3760576E-01) number of electron 559.9999957 magnetization augmentation part 34.9371059 magnetization free energy = -0.670644786282E+03 energy without entropy= -0.670644786282E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7133691E-03 (-0.9529008E-03) number of electron 559.9999957 magnetization augmentation part 34.9361581 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2676 1.2676 free energy = -0.670645499651E+03 energy without entropy= -0.670645499651E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1077381E-03 (-0.4717142E-04) number of electron 559.9999957 magnetization augmentation part 34.9366367 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5116 1.0156 2.0075 free energy = -0.670645391913E+03 energy without entropy= -0.670645391913E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 161( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.7012277E-05 (-0.1392872E-04) number of electron 559.9999957 magnetization augmentation part 34.9366367 magnetization free energy = -0.670645384900E+03 energy without entropy= -0.670645384900E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0957 2 -39.9143 3 -39.6087 4 -39.6087 5 -39.9264 6 -40.5916 7 -40.5613 8 -40.5613 9 -44.2287 10 -44.2287 11 -42.3410 12 -42.3410 13 -42.3907 14 -42.4274 15 -42.3062 16 -42.3062 17 -99.0734 18 -99.0734 19 -98.8058 20 -98.8058 21 -97.1011 22 -97.1011 23 -97.1050 24 -97.1050 25 -98.2749 26 -98.2842 27 -98.2269 28 -98.2269 29 -98.0774 30 -97.5363 31 -98.1571 32 -98.1571 33 -78.3275 34 -78.3275 35 -78.5273 36 -78.5273 37 -78.5275 38 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1.45924 0.001668 -0.049593 -0.001747 5.82887 0.00000 3.84412 0.008018 0.000000 -0.011894 0.68158 0.00000 12.02015 -0.006517 0.000000 -0.009921 4.50407 0.00000 4.68779 -0.036099 0.000000 0.010492 2.23886 0.00000 11.84438 0.059083 0.000000 0.085526 ----------------------------------------------------------------------------------- total drift: -0.079158 -0.000000 -0.091655 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2253923322 eV energy without entropy= -680.2253923322 energy(sigma->0) = -680.22539233 d Force = 0.1172586E-02[-0.106E-03, 0.245E-02] d Energy = 0.1240343E-02-0.678E-04 d Force =-0.5554206E+01[-0.556E+01,-0.555E+01] d Ewald =-0.5554212E+01 0.592E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1936436E-02 (-0.3493111E-01) number of electron 559.9999955 magnetization augmentation part 34.9396665 magnetization free energy = -0.670647328349E+03 energy without entropy= -0.670647328349E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.6550889E-03 (-0.7761877E-03) number of electron 559.9999955 magnetization augmentation part 34.9388240 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0775 1.0775 free energy = -0.670647983437E+03 energy without entropy= -0.670647983437E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 162( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.5476378E-04 (-0.2389573E-04) number of electron 559.9999955 magnetization augmentation part 34.9388240 magnetization free energy = -0.670647928674E+03 energy without entropy= -0.670647928674E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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0.003899 4.47211 2.59386 9.34921 -0.010229 0.000956 0.003899 5.98266 14.09435 9.31954 0.012044 -0.003827 0.004822 5.98266 1.96125 9.31954 0.012044 0.003827 0.004822 9.26607 10.65317 9.17389 0.039409 0.002544 -0.008631 9.26607 5.40243 9.17389 0.039409 -0.002544 -0.008631 1.10680 9.90252 9.02991 0.016265 0.006815 -0.009011 1.10680 6.15308 9.02991 0.016265 -0.006815 -0.009011 7.21442 2.13235 1.79501 -0.002208 0.006587 0.016243 7.21442 13.92325 1.79501 -0.002208 -0.006587 0.016243 6.81138 3.66093 1.45961 0.000741 0.049761 -0.003070 6.81138 12.39467 1.45961 0.000741 -0.049761 -0.003070 5.82813 0.00000 3.84435 0.004811 0.000000 -0.009305 0.67854 0.00000 12.01940 -0.041962 0.000000 0.022836 4.50329 0.00000 4.68852 -0.038671 0.000000 0.007865 2.23582 0.00000 11.84603 0.033218 0.000000 0.069899 ----------------------------------------------------------------------------------- total drift: -0.108151 -0.000000 -0.062875 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2280422487 eV energy without entropy= -680.2280422487 energy(sigma->0) = -680.22804225 d Force = 0.2604682E-02[ 0.215E-02, 0.306E-02] d Energy = 0.2649917E-02-0.452E-04 d Force =-0.4421254E+01[-0.442E+01,-0.442E+01] d Ewald =-0.4421251E+01-0.252E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002650 1 .order -0.002605 -0.003061 -0.002148 (g-gl).g = 0.176E-01 g.g = 0.154E-01 gl.gl = 0.160E-01 g(Force) = 0.154E-01 g(Stress)= 0.000E+00 ortho =-0.384E-03 gamma = 1.09827 trial = 0.20469 opt step = 0.68630 (harmonic = 0.68630) maximal distance =0.01306962 next E = -680.230524 (d E = -0.00513) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.9105335E-03 (-0.1923261E+00) number of electron 559.9999952 magnetization augmentation part 34.9461609 magnetization free energy = -0.670647072904E+03 energy without entropy= -0.670647072904E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3434969E-02 (-0.4111867E-02) number of electron 559.9999952 magnetization augmentation part 34.9446007 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0924 1.0924 free energy = -0.670650507873E+03 energy without entropy= -0.670650507873E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.3137028E-03 (-0.1452642E-03) number of electron 559.9999952 magnetization augmentation part 34.9450572 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3849 1.0651 1.7047 free energy = -0.670650194170E+03 energy without entropy= -0.670650194170E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 163( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3853579E-04 (-0.7401287E-04) number of electron 559.9999952 magnetization augmentation part 34.9450572 magnetization free energy = -0.670650155634E+03 energy without entropy= -0.670650155634E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0902 2 -39.9074 3 -39.6105 4 -39.6105 5 -39.9346 6 -40.5954 7 -40.5602 8 -40.5602 9 -44.2290 10 -44.2290 11 -42.3367 12 -42.3367 13 -42.3871 14 -42.4086 15 -42.2961 16 -42.2961 17 -99.0645 18 -99.0645 19 -98.8009 20 -98.8009 21 -97.0951 22 -97.0951 23 -97.1060 24 -97.1060 25 -98.2705 26 -98.2775 27 -98.2291 28 -98.2291 29 -98.0840 30 -97.5444 31 -98.1520 32 -98.1520 33 -78.3259 34 -78.3259 35 -78.5381 36 -78.5381 37 -78.4971 38 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0.124E-02 -.199E-13 -.892E-03 ----------------------------------------------------------------------------------------------- 0.760E+02 0.320E-10 0.153E+03 -.952E-12 -.458E-12 -.244E-11 -.761E+02 0.000E+00 -.153E+03 0.233E-01 0.188E-12 -.231E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92106 8.02780 1.64718 0.005534 0.000000 -0.013236 4.45328 8.02780 4.10668 -0.003513 0.000000 0.000336 5.64651 13.14065 4.49490 -0.014345 0.010193 0.005602 5.64651 2.91495 4.49490 -0.014345 -0.010193 0.005602 0.12619 0.00000 4.25827 -0.011016 0.000000 0.001068 3.46772 0.00000 1.36548 0.001464 0.000000 -0.012334 2.90589 4.94012 2.19134 -0.000541 -0.007710 0.000940 2.90589 11.11548 2.19134 -0.000541 0.007710 0.000940 8.91249 12.19662 3.28751 -0.002730 0.005695 0.009344 8.91249 3.85898 3.28751 -0.002730 -0.005695 0.009344 1.37427 12.12382 7.97587 -0.034566 -0.010992 0.003690 1.37427 3.93178 7.97587 -0.034566 0.010992 0.003690 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-0.003098 -0.050697 -0.005905 5.82638 0.00000 3.84491 -0.003512 0.000000 -0.001680 0.67139 0.00000 12.01763 -0.137599 0.000000 0.108643 4.50146 0.00000 4.69024 -0.048480 0.000000 0.002066 2.22865 0.00000 11.84990 -0.033760 0.000000 0.031198 ----------------------------------------------------------------------------------- total drift: -0.062112 0.000000 -0.039978 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2304942562 eV energy without entropy= -680.2304942562 energy(sigma->0) = -680.23049426 d Force = 0.2089665E-02[-0.875E-03, 0.505E-02] d Energy = 0.2452007E-02-0.362E-03 d Force =-0.1038979E+02[-0.104E+02,-0.104E+02] d Ewald =-0.1038980E+02 0.257E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.2041462E-02 (-0.4214446E-01) number of electron 559.9999953 magnetization augmentation part 34.9447197 magnetization free energy = -0.670652235632E+03 energy without entropy= -0.670652235632E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8057608E-03 (-0.9395056E-03) number of electron 559.9999953 magnetization augmentation part 34.9447112 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0903 1.0903 free energy = -0.670653041393E+03 energy without entropy= -0.670653041393E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 164( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6014622E-04 (-0.3409229E-04) number of electron 559.9999953 magnetization augmentation part 34.9447112 magnetization free energy = -0.670652981246E+03 energy without entropy= -0.670652981246E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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2.59318 9.34951 -0.000681 0.004468 -0.004052 5.98305 14.09435 9.32061 0.026055 -0.007961 0.004515 5.98305 1.96125 9.32061 0.026055 0.007961 0.004515 9.26872 10.65462 9.17510 0.018122 0.016508 0.015062 9.26872 5.40098 9.17510 0.018122 -0.016508 0.015062 1.10779 9.90334 9.02821 0.031790 -0.001124 0.001453 1.10779 6.15226 9.02821 0.031790 0.001124 0.001453 7.21207 2.13299 1.79773 -0.008099 -0.011283 0.006143 7.21207 13.92261 1.79773 -0.008099 0.011283 0.006143 6.81038 3.66234 1.46085 0.009318 0.035151 0.005895 6.81038 12.39326 1.46085 0.009318 -0.035151 0.005895 5.82551 0.00000 3.84516 -0.004875 0.000000 0.000788 0.66657 0.00000 12.01785 -0.062253 0.000000 0.034072 4.50010 0.00000 4.69110 -0.012264 0.000000 0.003351 2.22485 0.00000 11.85208 -0.037405 0.000000 0.021681 ----------------------------------------------------------------------------------- total drift: -0.160723 -0.000000 -0.057407 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2335252848 eV energy without entropy= -680.2335252848 energy(sigma->0) = -680.23352528 d Force = 0.2837020E-02[ 0.217E-02, 0.351E-02] d Energy = 0.3031029E-02-0.194E-03 d Force =-0.2149900E+01[-0.215E+01,-0.215E+01] d Ewald =-0.2149897E+01-0.288E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003031 1 .order -0.002837 -0.003509 -0.002165 (g-gl).g = 0.175E-01 g.g = 0.192E-01 gl.gl = 0.154E-01 g(Force) = 0.192E-01 g(Stress)= 0.000E+00 ortho =-0.182E-02 gamma = 1.13801 trial = 0.20451 opt step = 0.53398 (harmonic = 0.53398) maximal distance =0.01210947 next E = -680.235075 (d E = -0.00458) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4642921E-03 (-0.1082363E+00) number of electron 559.9999955 magnetization augmentation part 34.9434689 magnetization free energy = -0.670652577101E+03 energy without entropy= -0.670652577101E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1981136E-02 (-0.2311775E-02) number of electron 559.9999955 magnetization augmentation part 34.9438276 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1295 1.1295 free energy = -0.670654558236E+03 energy without entropy= -0.670654558236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1557058E-03 (-0.8926955E-04) number of electron 559.9999955 magnetization augmentation part 34.9437928 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4836 1.0293 1.9379 free energy = -0.670654402530E+03 energy without entropy= -0.670654402530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 165( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1491995E-04 (-0.4230865E-04) number of electron 559.9999955 magnetization augmentation part 34.9437928 magnetization free energy = -0.670654387610E+03 energy without entropy= -0.670654387610E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0868 2 -39.9054 3 -39.6186 4 -39.6186 5 -39.9388 6 -40.5998 7 -40.5639 8 -40.5639 9 -44.2229 10 -44.2229 11 -42.3366 12 -42.3366 13 -42.3793 14 -42.4009 15 -42.2964 16 -42.2964 17 -99.0793 18 -99.0793 19 -98.8052 20 -98.8052 21 -97.1001 22 -97.1001 23 -97.0899 24 -97.0899 25 -98.2685 26 -98.2773 27 -98.2341 28 -98.2341 29 -98.0884 30 -97.5479 31 -98.1519 32 -98.1519 33 -78.3262 34 -78.3262 35 -78.5395 36 -78.5395 37 -78.5222 38 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1.46144 0.028779 -0.009476 0.025330 5.82410 0.00000 3.84557 -0.007655 0.000000 0.003530 0.65882 0.00000 12.01820 0.053058 0.000000 -0.081831 4.49791 0.00000 4.69247 0.044186 0.000000 0.005532 2.21873 0.00000 11.85560 -0.050025 0.000000 0.005441 ----------------------------------------------------------------------------------- total drift: -0.204807 0.000000 -0.057513 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2352454875 eV energy without entropy= -680.2352454875 energy(sigma->0) = -680.23524549 d Force = 0.1431147E-02[-0.626E-03, 0.349E-02] d Energy = 0.1720203E-02-0.289E-03 d Force =-0.3454061E+01[-0.345E+01,-0.346E+01] d Ewald =-0.3454052E+01-0.867E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2311428E-02 (-0.7458409E-01) number of electron 559.9999954 magnetization augmentation part 34.9436275 magnetization free energy = -0.670656713958E+03 energy without entropy= -0.670656713958E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1523986E-02 (-0.1735546E-02) number of electron 559.9999954 magnetization augmentation part 34.9427118 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1576 1.1576 free energy = -0.670658237944E+03 energy without entropy= -0.670658237944E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1556334E-03 (-0.5985423E-04) number of electron 559.9999954 magnetization augmentation part 34.9429348 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4813 1.0278 1.9349 free energy = -0.670658082311E+03 energy without entropy= -0.670658082311E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 166( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1433946E-05 (-0.2964516E-04) number of electron 559.9999954 magnetization augmentation part 34.9429348 magnetization free energy = -0.670658080877E+03 energy without entropy= -0.670658080877E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0828 2 -39.9014 3 -39.6183 4 -39.6183 5 -39.9390 6 -40.5992 7 -40.5607 8 -40.5607 9 -44.2164 10 -44.2164 11 -42.3314 12 -42.3314 13 -42.3803 14 -42.4000 15 -42.2946 16 -42.2946 17 -99.0839 18 -99.0839 19 -98.8038 20 -98.8038 21 -97.1074 22 -97.1074 23 -97.0843 24 -97.0843 25 -98.2641 26 -98.2759 27 -98.2323 28 -98.2323 29 -98.0904 30 -97.5470 31 -98.1488 32 -98.1488 33 -78.3245 34 -78.3245 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117 -41.5078 118 -41.5078 119 -41.8947 120 -41.8947 121 -41.5310 122 -41.5310 123 -43.6564 124 -43.6564 125 -43.8680 126 -43.8680 127 -42.8788 128 -41.9195 129 -43.4137 130 -42.1755 E-fermi : -2.5431 XC(G=0): -3.8885 alpha+bet : -3.0568 Fermi energy: -2.5430923053 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7841 2.00000 2 -33.3151 2.00000 3 -33.2825 2.00000 4 -33.2824 2.00000 5 -32.6557 2.00000 6 -32.6290 2.00000 7 -32.3611 2.00000 8 -32.3608 2.00000 9 -27.4959 2.00000 10 -27.4890 2.00000 11 -27.1564 2.00000 12 -27.1502 2.00000 13 -25.4656 2.00000 14 -25.4592 2.00000 15 -25.4439 2.00000 16 -25.4386 2.00000 17 -24.9959 2.00000 18 -24.9942 2.00000 19 -24.7768 2.00000 20 -24.7744 2.00000 21 -24.7474 2.00000 22 -24.7442 2.00000 23 -24.5170 2.00000 24 -24.5149 2.00000 25 -24.2003 2.00000 26 -24.0124 2.00000 27 -23.9251 2.00000 28 -23.9122 2.00000 29 -23.7043 2.00000 30 -23.6753 2.00000 31 -23.3853 2.00000 32 -23.3522 2.00000 33 -23.3345 2.00000 34 -23.3173 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0.969E+02 0.437E-13 0.196E+03 -.741E+01 0.000E+00 -.411E+01 -.190E-03 -.261E-13 0.217E-03 ----------------------------------------------------------------------------------------------- 0.752E+02 0.583E-11 0.151E+03 -.117E-11 -.301E-12 0.313E-12 -.753E+02 0.000E+00 -.151E+03 -.635E-01 -.327E-11 0.329E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92324 8.02780 1.64449 0.006068 0.000000 -0.009590 4.45176 8.02780 4.10780 -0.000631 0.000000 -0.003419 5.64354 13.14406 4.49537 -0.012549 0.006899 0.007175 5.64354 2.91154 4.49537 -0.012549 -0.006899 0.007175 0.12368 0.00000 4.25739 -0.010934 0.000000 -0.002313 3.46607 0.00000 1.36364 0.001102 0.000000 -0.015895 2.90588 4.93751 2.19135 -0.004556 -0.002500 0.000725 2.90588 11.11809 2.19135 -0.004556 0.002500 0.000725 8.90944 12.19889 3.28969 0.027158 -0.040635 -0.033663 8.90944 3.85671 3.28969 0.027158 0.040635 -0.033663 1.37688 12.12488 7.97537 -0.020381 -0.009984 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6.80978 3.66471 1.46221 0.017507 0.013128 0.013788 6.80978 12.39089 1.46221 0.017507 -0.013128 0.013788 5.82294 0.00000 3.84592 -0.013824 0.000000 0.012333 0.65370 0.00000 12.01739 0.033032 0.000000 -0.066480 4.49684 0.00000 4.69357 0.026465 0.000000 0.000215 2.21350 0.00000 11.85830 -0.050569 0.000000 0.001642 ----------------------------------------------------------------------------------- total drift: -0.223427 0.000000 0.060099 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2385963793 eV energy without entropy= -680.2385963793 energy(sigma->0) = -680.23859638 d Force = 0.3096675E-02[ 0.187E-02, 0.433E-02] d Energy = 0.3350892E-02-0.254E-03 d Force =-0.1951011E+01[-0.195E+01,-0.195E+01] d Ewald =-0.1951010E+01-0.145E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003351 1 .order -0.003097 -0.004327 -0.001866 (g-gl).g = 0.175E-01 g.g = 0.177E-01 gl.gl = 0.192E-01 g(Force) = 0.177E-01 g(Stress)= 0.000E+00 ortho =-0.190E-02 gamma = 0.91190 trial = 0.27041 opt step = 0.47540 (harmonic = 0.47540) maximal distance =0.01112834 next E = -680.239049 (d E = -0.00380) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4035859E-03 (-0.4302925E-01) number of electron 559.9999954 magnetization augmentation part 34.9426602 magnetization free energy = -0.670658485897E+03 energy without entropy= -0.670658485897E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.8742224E-03 (-0.1003486E-02) number of electron 559.9999954 magnetization augmentation part 34.9419390 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 1.1518 free energy = -0.670659360119E+03 energy without entropy= -0.670659360119E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.1011267E-03 (-0.3488653E-04) number of electron 559.9999954 magnetization augmentation part 34.9421661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5126 1.0094 2.0158 free energy = -0.670659258993E+03 energy without entropy= -0.670659258993E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 167( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.7982911E-05 (-0.1828278E-04) number of electron 559.9999954 magnetization augmentation part 34.9421661 magnetization free energy = -0.670659251010E+03 energy without entropy= -0.670659251010E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0778 2 -39.8961 3 -39.6160 4 -39.6160 5 -39.9381 6 -40.5972 7 -40.5556 8 -40.5556 9 -44.2096 10 -44.2096 11 -42.3267 12 -42.3267 13 -42.3822 14 -42.3994 15 -42.2928 16 -42.2928 17 -99.0861 18 -99.0861 19 -98.8011 20 -98.8011 21 -97.1134 22 -97.1134 23 -97.0818 24 -97.0818 25 -98.2586 26 -98.2729 27 -98.2291 28 -98.2291 29 -98.0902 30 -97.5447 31 -98.1444 32 -98.1444 33 -78.3217 34 -78.3217 35 -78.5185 36 -78.5185 37 -78.5400 38 -78.5400 39 -78.7074 40 -78.7074 41 -78.3700 42 -78.3700 43 -78.4767 44 -78.4767 45 -78.9694 46 -78.9694 47 -78.3411 48 -78.3411 49 -79.2934 50 -80.2397 51 -80.2397 52 -78.8761 53 -78.8761 54 -79.2461 55 -79.2461 56 -79.9938 57 -79.9938 58 -76.8854 59 -76.8854 60 -76.9175 61 -76.9175 62 -76.8165 63 -76.8165 64 -77.0037 65 -77.0037 66 -77.0338 67 -77.0338 68 -76.8026 69 -76.8026 70 -76.2127 71 -76.2127 72 -76.1838 73 -76.1838 74 -78.5877 75 -78.6284 76 -78.0435 77 -80.2169 78 -80.2169 79 -78.2470 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130556 Edisp (eV): -9.58025 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 128055.59651127096.37032************ 0.00000 0.00000 622.22096 Hartree137001.00071136793.78710************ 0.00000 -0.00000 389.26185 E(xc) -2505.12530 -2509.16023 -2506.52685 -0.00000 -0.00000 1.96980 Local ************************255781.74953 0.00000 -0.00000 -969.92826 n-local -682.40290 -691.13482 -680.98922 -0.00000 -0.00000 -3.23126 augment 153.26303 169.63929 157.04576 -0.00000 0.00000 -2.14235 Kinetic 10138.78579 10370.06079 10196.37114 -0.00000 0.00000 -38.02842 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70657 -11.45701 -8.40414 -0.00000 0.00000 0.43807 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2394982763 eV energy without entropy= -680.2394982763 energy(sigma->0) = -680.23949828 d Force = 0.7262886E-03[ 0.380E-04, 0.141E-02] d Energy = 0.9018970E-03-0.176E-03 d Force =-0.1477977E+01[-0.148E+01,-0.148E+01] d Ewald =-0.1477975E+01-0.248E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3596997E-02 (-0.9303240E-01) number of electron 559.9999951 magnetization augmentation part 34.9422377 magnetization free energy = -0.670662855989E+03 energy without entropy= -0.670662855989E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1667222E-02 (-0.2011650E-02) number of electron 559.9999951 magnetization augmentation part 34.9419410 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9846 0.9846 free energy = -0.670664523211E+03 energy without entropy= -0.670664523211E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1271675E-03 (-0.6165784E-04) number of electron 559.9999951 magnetization augmentation part 34.9420369 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3382 1.0393 1.6371 free energy = -0.670664396044E+03 energy without entropy= -0.670664396044E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 168( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.1535650E-04 (-0.3294971E-04) number of electron 559.9999951 magnetization augmentation part 34.9420369 magnetization free energy = -0.670664380687E+03 energy without entropy= -0.670664380687E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0753 2 -39.8912 3 -39.6123 4 -39.6123 5 -39.9366 6 -40.5964 7 -40.5521 8 -40.5521 9 -44.2093 10 -44.2093 11 -42.3324 12 -42.3324 13 -42.3848 14 -42.3975 15 -42.2927 16 -42.2927 17 -99.0836 18 -99.0836 19 -98.7994 20 -98.7994 21 -97.1170 22 -97.1170 23 -97.0874 24 -97.0874 25 -98.2552 26 -98.2723 27 -98.2271 28 -98.2271 29 -98.0905 30 -97.5452 31 -98.1419 32 -98.1419 33 -78.3218 34 -78.3218 35 -78.5332 36 -78.5332 37 -78.5267 38 -78.5267 39 -78.7058 40 -78.7058 41 -78.3736 42 -78.3736 43 -78.4786 44 -78.4786 45 -78.9668 46 -78.9668 47 -78.3307 48 -78.3307 49 -79.2945 50 -80.2384 51 -80.2384 52 -78.8802 53 -78.8802 54 -79.2446 55 -79.2446 56 -79.9928 57 -79.9928 58 -76.8946 59 -76.8946 60 -76.9218 61 -76.9218 62 -76.8248 63 -76.8248 64 -77.0099 65 -77.0099 66 -77.0381 67 -77.0381 68 -76.8103 69 -76.8103 70 -76.2109 71 -76.2109 72 -76.1728 73 -76.1728 74 -78.5875 75 -78.6260 76 -78.0487 77 -80.2166 78 -80.2166 79 -78.2484 80 -78.2484 81 -78.4171 82 -78.4171 83 -80.3727 84 -80.3727 85 -79.5348 86 -78.1180 87 -43.3991 88 -43.0703 89 -43.2759 90 -43.2759 91 -43.4489 92 -43.4489 93 -42.7562 94 -42.7562 95 -42.3919 96 -42.3919 97 -42.8932 98 -42.8932 99 -43.0520 100 -43.0520 101 -43.6160 102 -43.6160 103 -42.6667 104 -42.6667 105 -42.3781 106 -42.6058 107 -42.3197 108 -40.9823 109 -42.5712 110 -42.3301 111 -43.2526 112 -43.2526 113 -43.3947 114 -43.3947 115 -41.8391 116 -41.8391 117 -41.5122 118 -41.5122 119 -41.8859 120 -41.8859 121 -41.5383 122 -41.5383 123 -43.6433 124 -43.6433 125 -43.8684 126 -43.8684 127 -42.8783 128 -41.9622 129 -43.4302 130 -42.1888 E-fermi : -2.5413 XC(G=0): -3.8905 alpha+bet : -3.0568 Fermi energy: -2.5412955326 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -21.3677 2.00000 53 -21.3668 2.00000 54 -21.3615 2.00000 55 -21.2888 2.00000 56 -21.2882 2.00000 57 -21.2672 2.00000 58 -21.2550 2.00000 59 -21.2523 2.00000 60 -21.2403 2.00000 61 -21.2381 2.00000 62 -21.2127 2.00000 63 -17.9346 2.00000 64 -17.9329 2.00000 65 -17.8613 2.00000 66 -17.8054 2.00000 67 -17.7815 2.00000 68 -17.7316 2.00000 69 -17.6676 2.00000 70 -17.2657 2.00000 71 -17.2239 2.00000 72 -17.2142 2.00000 73 -17.1324 2.00000 74 -16.8486 2.00000 75 -16.8150 2.00000 76 -16.8144 2.00000 77 -16.7854 2.00000 78 -16.7756 2.00000 79 -16.7599 2.00000 80 -16.6954 2.00000 81 -16.6933 2.00000 82 -16.5514 2.00000 83 -16.1792 2.00000 84 -16.1706 2.00000 85 -16.1552 2.00000 86 -16.1169 2.00000 87 -16.0971 2.00000 88 -16.0849 2.00000 89 -15.9139 2.00000 90 -15.8983 2.00000 91 -15.8807 2.00000 92 -15.8762 2.00000 93 -15.8556 2.00000 94 -15.8505 2.00000 95 -13.4583 2.00000 96 -13.3143 2.00000 97 -13.1732 2.00000 98 -13.1013 2.00000 99 -13.0122 2.00000 100 -12.8702 2.00000 101 -12.6318 2.00000 102 -12.5145 2.00000 103 -12.4217 2.00000 104 -12.3631 2.00000 105 -12.2384 2.00000 106 -12.2316 2.00000 107 -12.0890 2.00000 108 -12.0059 2.00000 109 -11.9458 2.00000 110 -11.9290 2.00000 111 -11.7587 2.00000 112 -11.6229 2.00000 113 -11.6181 2.00000 114 -11.5485 2.00000 115 -11.5017 2.00000 116 -11.4186 2.00000 117 -11.3555 2.00000 118 -11.2136 2.00000 119 -11.0794 2.00000 120 -11.0392 2.00000 121 -11.0066 2.00000 122 -10.9958 2.00000 123 -10.9075 2.00000 124 -10.8579 2.00000 125 -10.7485 2.00000 126 -10.7282 2.00000 127 -10.7203 2.00000 128 -10.6691 2.00000 129 -10.6033 2.00000 130 -10.5966 2.00000 131 -10.5512 2.00000 132 -10.4891 2.00000 133 -10.4108 2.00000 134 -10.2541 2.00000 135 -10.2308 2.00000 136 -10.1120 2.00000 137 -10.1014 2.00000 138 -10.0722 2.00000 139 -10.0241 2.00000 140 -9.9693 2.00000 141 -9.7017 2.00000 142 -9.6546 2.00000 143 -9.4576 2.00000 144 -9.4262 2.00000 145 -9.3811 2.00000 146 -9.3702 2.00000 147 -9.3420 2.00000 148 -9.2462 2.00000 149 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300 2.2184 0.00000 301 2.3139 0.00000 302 2.3612 0.00000 303 2.4196 0.00000 304 2.4399 0.00000 305 2.5451 0.00000 306 2.6229 0.00000 307 2.6657 0.00000 308 2.7458 0.00000 309 2.7801 0.00000 310 2.7993 0.00000 311 2.8246 0.00000 312 2.8252 0.00000 313 2.8819 0.00000 314 2.9485 0.00000 315 3.0039 0.00000 316 3.0332 0.00000 317 3.0952 0.00000 318 3.1127 0.00000 319 3.1347 0.00000 320 3.1918 0.00000 321 3.2647 0.00000 322 3.2675 0.00000 323 3.3015 0.00000 324 3.3525 0.00000 325 3.3940 0.00000 326 3.4204 0.00000 327 3.4719 0.00000 328 3.4785 0.00000 329 3.5503 0.00000 330 3.5559 0.00000 331 3.6223 0.00000 332 3.6446 0.00000 333 3.6455 0.00000 334 3.6610 0.00000 335 3.6925 0.00000 336 3.7070 0.00000 337 3.7400 0.00000 338 3.7609 0.00000 339 3.8023 0.00000 340 3.8417 0.00000 341 3.8490 0.00000 342 3.8864 0.00000 343 3.9369 0.00000 344 3.9811 0.00000 345 4.0115 0.00000 346 4.0241 0.00000 347 4.0367 0.00000 348 4.0577 0.00000 349 4.0584 0.00000 350 4.0918 0.00000 351 4.1426 0.00000 352 4.1706 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7764 2.00000 2 -33.3122 2.00000 3 -33.2739 2.00000 4 -33.2739 2.00000 5 -32.6534 2.00000 6 -32.6190 2.00000 7 -32.3552 2.00000 8 -32.3549 2.00000 9 -27.4834 2.00000 10 -27.4764 2.00000 11 -27.1505 2.00000 12 -27.1441 2.00000 13 -25.4708 2.00000 14 -25.4640 2.00000 15 -25.4547 2.00000 16 -25.4497 2.00000 17 -24.9884 2.00000 18 -24.9866 2.00000 19 -24.7720 2.00000 20 -24.7697 2.00000 21 -24.7387 2.00000 22 -24.7354 2.00000 23 -24.5061 2.00000 24 -24.5040 2.00000 25 -24.2063 2.00000 26 -24.0119 2.00000 27 -23.9222 2.00000 28 -23.9094 2.00000 29 -23.7054 2.00000 30 -23.6762 2.00000 31 -23.3857 2.00000 32 -23.3418 2.00000 33 -23.3195 2.00000 34 -23.3166 2.00000 35 -23.2938 2.00000 36 -23.2735 2.00000 37 -23.1784 2.00000 38 -23.1693 2.00000 39 -23.0588 2.00000 40 -23.0085 2.00000 41 -22.9923 2.00000 42 -22.9901 2.00000 43 -22.9654 2.00000 44 -22.9631 2.00000 45 -22.9588 2.00000 46 -22.8491 2.00000 47 -22.8418 2.00000 48 -22.8175 2.00000 49 -22.8102 2.00000 50 -22.5420 2.00000 51 -21.3728 2.00000 52 -21.3624 2.00000 53 -21.3597 2.00000 54 -21.3552 2.00000 55 -21.2961 2.00000 56 -21.2917 2.00000 57 -21.2658 2.00000 58 -21.2627 2.00000 59 -21.2622 2.00000 60 -21.2394 2.00000 61 -21.2380 2.00000 62 -21.2135 2.00000 63 -17.9441 2.00000 64 -17.9305 2.00000 65 -17.8612 2.00000 66 -17.7905 2.00000 67 -17.7821 2.00000 68 -17.7400 2.00000 69 -17.6830 2.00000 70 -17.2646 2.00000 71 -17.2236 2.00000 72 -17.1789 2.00000 73 -17.1317 2.00000 74 -16.8486 2.00000 75 -16.8145 2.00000 76 -16.8144 2.00000 77 -16.7849 2.00000 78 -16.7758 2.00000 79 -16.7616 2.00000 80 -16.6942 2.00000 81 -16.6926 2.00000 82 -16.5733 2.00000 83 -16.1779 2.00000 84 -16.1719 2.00000 85 -16.1552 2.00000 86 -16.1176 2.00000 87 -16.0970 2.00000 88 -16.0867 2.00000 89 -15.9130 2.00000 90 -15.8990 2.00000 91 -15.8808 2.00000 92 -15.8745 2.00000 93 -15.8559 2.00000 94 -15.8507 2.00000 95 -13.4117 2.00000 96 -13.2646 2.00000 97 -13.1643 2.00000 98 -13.1195 2.00000 99 -13.0527 2.00000 100 -12.9476 2.00000 101 -12.6294 2.00000 102 -12.5166 2.00000 103 -12.4194 2.00000 104 -12.3630 2.00000 105 -12.2366 2.00000 106 -12.2283 2.00000 107 -12.0777 2.00000 108 -12.0036 2.00000 109 -11.9622 2.00000 110 -11.9324 2.00000 111 -11.7557 2.00000 112 -11.6315 2.00000 113 -11.6053 2.00000 114 -11.5188 2.00000 115 -11.5128 2.00000 116 -11.4393 2.00000 117 -11.3636 2.00000 118 -11.2312 2.00000 119 -11.0838 2.00000 120 -11.0515 2.00000 121 -10.9193 2.00000 122 -10.9047 2.00000 123 -10.8646 2.00000 124 -10.8582 2.00000 125 -10.8489 2.00000 126 -10.8294 2.00000 127 -10.7918 2.00000 128 -10.6634 2.00000 129 -10.5829 2.00000 130 -10.5679 2.00000 131 -10.5579 2.00000 132 -10.4461 2.00000 133 -10.3920 2.00000 134 -10.2204 2.00000 135 -10.2061 2.00000 136 -10.1172 2.00000 137 -10.1098 2.00000 138 -10.0710 2.00000 139 -10.0233 2.00000 140 -9.9854 2.00000 141 -9.7196 2.00000 142 -9.6730 2.00000 143 -9.4833 2.00000 144 -9.4256 2.00000 145 -9.3986 2.00000 146 -9.3485 2.00000 147 -9.2940 2.00000 148 -9.2371 2.00000 149 -9.0837 2.00000 150 -9.0259 2.00000 151 -8.9016 2.00000 152 -8.8976 2.00000 153 -8.8593 2.00000 154 -8.6300 2.00000 155 -8.4639 2.00000 156 -8.4218 2.00000 157 -8.3883 2.00000 158 -8.2994 2.00000 159 -8.1913 2.00000 160 -8.1081 2.00000 161 -7.9943 2.00000 162 -7.9765 2.00000 163 -7.9146 2.00000 164 -7.8763 2.00000 165 -7.8748 2.00000 166 -7.8132 2.00000 167 -7.7720 2.00000 168 -7.7581 2.00000 169 -7.7007 2.00000 170 -7.5970 2.00000 171 -7.5744 2.00000 172 -7.5260 2.00000 173 -7.5140 2.00000 174 -7.4791 2.00000 175 -7.4626 2.00000 176 -7.4063 2.00000 177 -7.4062 2.00000 178 -7.2923 2.00000 179 -7.2184 2.00000 180 -7.2101 2.00000 181 -7.1882 2.00000 182 -7.1826 2.00000 183 -7.1363 2.00000 184 -7.1063 2.00000 185 -7.0984 2.00000 186 -7.0496 2.00000 187 -7.0185 2.00000 188 -6.9624 2.00000 189 -6.9534 2.00000 190 -6.9274 2.00000 191 -6.9139 2.00000 192 -6.8254 2.00000 193 -6.8105 2.00000 194 -6.7713 2.00000 195 -6.7442 2.00000 196 -6.7404 2.00000 197 -6.6579 2.00000 198 -6.5971 2.00000 199 -6.5461 2.00000 200 -6.3487 2.00000 201 -6.2836 2.00000 202 -6.2828 2.00000 203 -6.2492 2.00000 204 -6.2393 2.00000 205 -6.2059 2.00000 206 -6.1636 2.00000 207 -6.1373 2.00000 208 -6.1022 2.00000 209 -6.0970 2.00000 210 -6.0927 2.00000 211 -6.0895 2.00000 212 -6.0584 2.00000 213 -6.0179 2.00000 214 -6.0172 2.00000 215 -5.9973 2.00000 216 -5.9927 2.00000 217 -5.9637 2.00000 218 -5.9597 2.00000 219 -5.9473 2.00000 220 -5.9345 2.00000 221 -5.9080 2.00000 222 -5.8628 2.00000 223 -5.8262 2.00000 224 -5.8204 2.00000 225 -5.7933 2.00000 226 -5.7767 2.00000 227 -5.7693 2.00000 228 -5.7661 2.00000 229 -5.7450 2.00000 230 -5.7399 2.00000 231 -5.6742 2.00000 232 -5.6630 2.00000 233 -5.5915 2.00000 234 -5.5021 2.00000 235 -5.4920 2.00000 236 -5.4065 2.00000 237 -5.3324 2.00000 238 -5.3123 2.00000 239 -5.2634 2.00000 240 -5.2528 2.00000 241 -5.1955 2.00000 242 -5.1622 2.00000 243 -5.1584 2.00000 244 -5.1382 2.00000 245 -5.1154 2.00000 246 -5.1113 2.00000 247 -5.0895 2.00000 248 -5.0812 2.00000 249 -5.0670 2.00000 250 -5.0427 2.00000 251 -5.0236 2.00000 252 -5.0030 2.00000 253 -4.9888 2.00000 254 -4.9751 2.00000 255 -4.9109 2.00000 256 -4.8945 2.00000 257 -4.8924 2.00000 258 -4.8538 2.00000 259 -4.8370 2.00000 260 -4.8349 2.00000 261 -4.7833 2.00000 262 -4.7794 2.00000 263 -4.7665 2.00000 264 -4.7359 2.00000 265 -4.7158 2.00000 266 -4.5828 2.00000 267 -4.5506 2.00000 268 -4.4685 2.00000 269 -3.7101 2.00000 270 -3.6801 2.00000 271 -3.5633 2.00000 272 -3.5328 2.00000 273 -3.0572 2.00000 274 -3.0386 2.00000 275 -3.0043 2.00000 276 -2.9824 2.00000 277 -2.9633 2.00000 278 -2.9297 2.00000 279 -2.9222 2.00000 280 -2.8902 2.00000 281 -0.0938 0.00000 282 -0.0570 0.00000 283 0.5127 0.00000 284 0.6814 0.00000 285 0.7315 0.00000 286 0.9072 0.00000 287 0.9618 0.00000 288 1.2086 0.00000 289 1.5967 0.00000 290 1.6964 0.00000 291 1.7062 0.00000 292 1.7539 0.00000 293 1.8377 0.00000 294 1.8500 0.00000 295 1.9386 0.00000 296 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----------------------------------------------------------------------------------- 7.92468 8.02780 1.64262 0.003877 0.000000 -0.008308 4.45086 8.02780 4.10836 -0.002359 0.000000 -0.009408 5.64143 13.14625 4.49587 -0.010849 0.003601 0.012172 5.64143 2.90935 4.49587 -0.010849 -0.003601 0.012172 0.12193 0.00000 4.25685 -0.011134 0.000000 -0.004899 3.46517 0.00000 1.36213 -0.001914 0.000000 -0.017028 2.90572 4.93594 2.19138 -0.003824 0.001395 0.002755 2.90572 11.11966 2.19138 -0.003824 -0.001395 0.002755 8.90853 12.19893 3.28993 0.026308 -0.033123 -0.033511 8.90853 3.85667 3.28993 0.026308 0.033123 -0.033511 1.37770 12.12519 7.97497 -0.007886 -0.007790 -0.006061 1.37770 3.93041 7.97497 -0.007886 0.007790 -0.006061 8.40096 0.00000 8.28432 0.010561 0.000000 -0.050247 3.49307 8.02780 8.01280 -0.026832 0.000000 0.016906 6.09686 11.86039 8.22760 0.005231 -0.008567 0.025836 6.09686 4.19521 8.22760 0.005231 0.008567 0.025836 8.52349 13.36798 6.16045 0.000232 -0.067434 -0.032969 8.52349 2.68762 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7.16984 13.09911 6.65305 0.069712 0.018740 -0.010921 7.16984 2.95649 6.65305 0.069712 -0.018740 -0.010921 9.06693 14.67018 6.63766 -0.046111 -0.027410 -0.009956 9.06693 1.38542 6.63766 -0.046111 0.027410 -0.009956 4.11353 9.39535 6.47334 0.000848 -0.034020 -0.013691 4.11353 6.66025 6.47334 0.000848 0.034020 -0.013691 2.35064 11.10123 6.21765 0.018129 0.007529 -0.010910 2.35064 4.95437 6.21765 0.018129 -0.007529 -0.010910 8.42934 13.51831 4.63026 -0.011688 0.044839 0.081412 8.42934 2.53729 4.63026 -0.011688 -0.044839 0.081412 4.03978 10.76410 4.49229 -0.014357 -0.002309 0.052878 4.03978 5.29150 4.49229 -0.014357 0.002309 0.052878 1.58316 8.02780 7.05372 -0.003557 0.000000 0.006065 7.73767 10.58776 3.31866 -0.007389 -0.033976 -0.011844 7.73767 5.46784 3.31866 -0.007389 0.033976 -0.011844 2.09877 13.95490 7.11173 0.018073 -0.004178 0.004905 2.09877 2.10070 7.11173 0.018073 0.004178 0.004905 7.05383 10.16823 7.39302 0.021396 0.004542 0.027352 7.05383 5.88737 7.39302 0.021396 -0.004542 0.027352 0.81994 10.96676 3.99973 0.014925 0.004066 -0.002579 0.81994 5.08884 3.99973 0.014925 -0.004066 -0.002579 2.91441 11.97986 9.21240 -0.028596 0.055331 -0.011155 2.91441 4.07574 9.21240 -0.028596 -0.055331 -0.011155 7.74722 12.04279 9.37671 -0.000276 -0.006682 0.025193 7.74722 4.01281 9.37671 -0.000276 0.006682 0.025193 0.23470 13.23217 9.16675 -0.006162 0.015944 0.043251 0.23470 2.82343 9.16675 -0.006162 -0.015944 0.043251 7.76535 14.48467 9.39540 0.011714 -0.003590 0.029247 7.76535 1.57093 9.39540 0.011714 0.003590 0.029247 2.83788 9.55873 9.16521 -0.054734 -0.058467 -0.033484 2.83788 6.49687 9.16521 -0.054734 0.058467 -0.033484 4.96715 10.73829 9.42540 0.052183 -0.017898 0.003755 4.96715 5.31731 9.42540 0.052183 0.017898 0.003755 8.65922 13.24860 11.31246 -0.001506 0.006204 -0.033813 8.65922 2.80700 11.31246 -0.001506 -0.006204 -0.033813 3.35723 10.70442 11.26370 0.000659 -0.000394 0.054135 3.35723 5.35118 11.26370 0.000659 0.000394 0.054135 5.34833 8.02780 8.85719 0.011831 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0.003094 -0.012896 0.37334 2.12775 1.54203 0.008193 -0.003281 -0.003387 0.37334 13.92785 1.54203 0.008193 0.003281 -0.003387 4.47338 13.46288 9.34984 0.000028 -0.013760 0.000788 4.47338 2.59272 9.34984 0.000028 0.013760 0.000788 5.98547 14.09331 9.32228 0.008976 -0.017792 -0.007974 5.98547 1.96229 9.32228 0.008976 0.017792 -0.007974 9.27391 10.65870 9.17908 0.042413 0.004745 -0.007160 9.27391 5.39690 9.17908 0.042413 -0.004745 -0.007160 1.11156 9.90491 9.02526 0.021216 0.001893 -0.003889 1.11156 6.15069 9.02526 0.021216 -0.001893 -0.003889 7.20737 2.13316 1.80246 -0.014534 0.030726 -0.002663 7.20737 13.92244 1.80246 -0.014534 -0.030726 -0.002663 6.80984 3.66691 1.46369 -0.006598 0.020338 -0.008044 6.80984 12.38869 1.46369 -0.006598 -0.020338 -0.008044 5.82057 0.00000 3.84683 -0.021606 0.000000 0.016355 0.64473 0.00000 12.01511 -0.071874 0.000000 0.030433 4.49509 0.00000 4.69551 -0.033065 0.000000 -0.011337 2.20328 0.00000 11.86318 -0.023019 0.000000 0.019037 ----------------------------------------------------------------------------------- total drift: -0.122366 -0.000000 0.130165 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2440280584 eV energy without entropy= -680.2440280584 energy(sigma->0) = -680.24402806 d Force = 0.4296040E-02[ 0.305E-02, 0.554E-02] d Energy = 0.4529782E-02-0.234E-03 d Force =-0.6721693E+00[-0.661E+00,-0.683E+00] d Ewald =-0.6721777E+00 0.843E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004530 1 .order -0.004296 -0.005542 -0.003050 (g-gl).g = 0.165E-01 g.g = 0.180E-01 gl.gl = 0.177E-01 g(Force) = 0.180E-01 g(Stress)= 0.000E+00 ortho = 0.185E-03 gamma = 0.92966 trial = 0.30579 opt step = 0.67988 (harmonic = 0.67988) maximal distance =0.01701361 next E = -680.245660 (d E = -0.00616) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6201782E-03 (-0.1390318E+00) number of electron 559.9999948 magnetization augmentation part 34.9420847 magnetization free energy = -0.670665016222E+03 energy without entropy= -0.670665016222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2470116E-02 (-0.3013592E-02) number of electron 559.9999948 magnetization augmentation part 34.9417756 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9897 0.9897 free energy = -0.670667486338E+03 energy without entropy= -0.670667486338E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1967948E-03 (-0.9476065E-04) number of electron 559.9999948 magnetization augmentation part 34.9418774 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 1.0227 1.6522 free energy = -0.670667289543E+03 energy without entropy= -0.670667289543E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 169( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2839849E-04 (-0.4850954E-04) number of electron 559.9999948 magnetization augmentation part 34.9418774 magnetization free energy = -0.670667261145E+03 energy without entropy= -0.670667261145E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0736 2 -39.8859 3 -39.6077 4 -39.6077 5 -39.9349 6 -40.5963 7 -40.5490 8 -40.5490 9 -44.2105 10 -44.2105 11 -42.3416 12 -42.3416 13 -42.3873 14 -42.3962 15 -42.2932 16 -42.2932 17 -99.0836 18 -99.0836 19 -98.7991 20 -98.7991 21 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-0.008248 0.004846 1.11299 6.15001 9.02416 0.033013 0.008248 0.004846 7.20566 2.13325 1.80390 -0.015483 0.050477 -0.004659 7.20566 13.92235 1.80390 -0.015483 -0.050477 -0.004659 6.80995 3.66859 1.46478 -0.024153 0.025994 -0.024546 6.80995 12.38701 1.46478 -0.024153 -0.025994 -0.024546 5.81874 0.00000 3.84763 -0.023633 0.000000 0.013666 0.63850 0.00000 12.01307 -0.184149 0.000000 0.136362 4.49394 0.00000 4.69685 -0.087451 0.000000 -0.020321 2.19563 0.00000 11.86665 0.012097 0.000000 0.043715 ----------------------------------------------------------------------------------- total drift: -0.202666 0.000000 0.126997 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2461544351 eV energy without entropy= -680.2461544351 energy(sigma->0) = -680.24615444 d Force = 0.1848487E-02[-0.338E-04, 0.373E-02] d Energy = 0.2126377E-02-0.278E-03 d Force =-0.7919859E+00[-0.775E+00,-0.809E+00] d Ewald =-0.7919984E+00 0.125E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3439774E-02 (-0.6368506E-01) number of electron 559.9999947 magnetization augmentation part 34.9423186 magnetization free energy = -0.670670729317E+03 energy without entropy= -0.670670729317E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) :-0.1262198E-02 (-0.1459889E-02) number of electron 559.9999947 magnetization augmentation part 34.9416422 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0262 1.0262 free energy = -0.670671991515E+03 energy without entropy= -0.670671991515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 170( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9379726E-04 (-0.4769311E-04) number of electron 559.9999947 magnetization augmentation part 34.9416422 magnetization free energy = -0.670671897718E+03 energy without entropy= -0.670671897718E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0735 2 -39.8832 3 -39.6070 4 -39.6070 5 -39.9333 6 -40.5967 7 -40.5488 8 -40.5488 9 -44.2130 10 -44.2130 11 -42.3433 12 -42.3433 13 -42.3874 14 -42.3910 15 -42.2931 16 -42.2931 17 -99.0814 18 -99.0814 19 -98.7972 20 -98.7972 21 -97.1231 22 -97.1231 23 -97.0931 24 -97.0931 25 -98.2511 26 -98.2736 27 -98.2255 28 -98.2255 29 -98.0897 30 -97.5482 31 -98.1395 32 -98.1395 33 -78.3183 34 -78.3183 35 -78.5616 36 -78.5616 37 -78.5139 38 -78.5139 39 -78.6907 40 -78.6907 41 -78.3742 42 -78.3742 43 -78.4830 44 -78.4830 45 -78.9595 46 -78.9595 47 -78.3200 48 -78.3200 49 -79.2985 50 -80.2419 51 -80.2419 52 -78.8866 53 -78.8866 54 -79.2407 55 -79.2407 56 -79.9968 57 -79.9968 58 -76.9062 59 -76.9062 60 -76.9321 61 -76.9321 62 -76.8375 63 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2.00000 52 -21.3804 2.00000 53 -21.3774 2.00000 54 -21.3700 2.00000 55 -21.2880 2.00000 56 -21.2830 2.00000 57 -21.2753 2.00000 58 -21.2611 2.00000 59 -21.2544 2.00000 60 -21.2454 2.00000 61 -21.2361 2.00000 62 -21.2098 2.00000 63 -17.9344 2.00000 64 -17.9309 2.00000 65 -17.8596 2.00000 66 -17.8024 2.00000 67 -17.7787 2.00000 68 -17.7284 2.00000 69 -17.6673 2.00000 70 -17.2645 2.00000 71 -17.2220 2.00000 72 -17.2169 2.00000 73 -17.1309 2.00000 74 -16.8483 2.00000 75 -16.8132 2.00000 76 -16.8116 2.00000 77 -16.7825 2.00000 78 -16.7722 2.00000 79 -16.7580 2.00000 80 -16.6923 2.00000 81 -16.6902 2.00000 82 -16.5515 2.00000 83 -16.1762 2.00000 84 -16.1674 2.00000 85 -16.1478 2.00000 86 -16.1094 2.00000 87 -16.0893 2.00000 88 -16.0818 2.00000 89 -15.9092 2.00000 90 -15.8935 2.00000 91 -15.8754 2.00000 92 -15.8707 2.00000 93 -15.8501 2.00000 94 -15.8452 2.00000 95 -13.4519 2.00000 96 -13.3083 2.00000 97 -13.1772 2.00000 98 -13.1037 2.00000 99 -13.0119 2.00000 100 -12.8664 2.00000 101 -12.6311 2.00000 102 -12.5142 2.00000 103 -12.4249 2.00000 104 -12.3660 2.00000 105 -12.2385 2.00000 106 -12.2334 2.00000 107 -12.0942 2.00000 108 -12.0158 2.00000 109 -11.9495 2.00000 110 -11.9343 2.00000 111 -11.7631 2.00000 112 -11.6298 2.00000 113 -11.6217 2.00000 114 -11.5593 2.00000 115 -11.5129 2.00000 116 -11.4237 2.00000 117 -11.3561 2.00000 118 -11.2122 2.00000 119 -11.0765 2.00000 120 -11.0441 2.00000 121 -11.0094 2.00000 122 -11.0024 2.00000 123 -10.9118 2.00000 124 -10.8659 2.00000 125 -10.7559 2.00000 126 -10.7294 2.00000 127 -10.7217 2.00000 128 -10.6774 2.00000 129 -10.6065 2.00000 130 -10.5988 2.00000 131 -10.5575 2.00000 132 -10.4923 2.00000 133 -10.4084 2.00000 134 -10.2532 2.00000 135 -10.2277 2.00000 136 -10.1117 2.00000 137 -10.1011 2.00000 138 -10.0726 2.00000 139 -10.0218 2.00000 140 -9.9698 2.00000 141 -9.6963 2.00000 142 -9.6507 2.00000 143 -9.4655 2.00000 144 -9.4279 2.00000 145 -9.3873 2.00000 146 -9.3761 2.00000 147 -9.3432 2.00000 148 -9.2523 2.00000 149 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300 2.2181 0.00000 301 2.3157 0.00000 302 2.3629 0.00000 303 2.4229 0.00000 304 2.4389 0.00000 305 2.5442 0.00000 306 2.6213 0.00000 307 2.6663 0.00000 308 2.7471 0.00000 309 2.7817 0.00000 310 2.7985 0.00000 311 2.8247 0.00000 312 2.8280 0.00000 313 2.8795 0.00000 314 2.9459 0.00000 315 3.0033 0.00000 316 3.0321 0.00000 317 3.0948 0.00000 318 3.1121 0.00000 319 3.1357 0.00000 320 3.1914 0.00000 321 3.2626 0.00000 322 3.2700 0.00000 323 3.2999 0.00000 324 3.3500 0.00000 325 3.3918 0.00000 326 3.4196 0.00000 327 3.4696 0.00000 328 3.4786 0.00000 329 3.5526 0.00000 330 3.5575 0.00000 331 3.6206 0.00000 332 3.6437 0.00000 333 3.6493 0.00000 334 3.6582 0.00000 335 3.6874 0.00000 336 3.7067 0.00000 337 3.7395 0.00000 338 3.7596 0.00000 339 3.8040 0.00000 340 3.8478 0.00000 341 3.8537 0.00000 342 3.8862 0.00000 343 3.9383 0.00000 344 3.9941 0.00000 345 4.0125 0.00000 346 4.0227 0.00000 347 4.0386 0.00000 348 4.0569 0.00000 349 4.0628 0.00000 350 4.0947 0.00000 351 4.1466 0.00000 352 4.1715 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7744 2.00000 2 -33.3125 2.00000 3 -33.2706 2.00000 4 -33.2706 2.00000 5 -32.6500 2.00000 6 -32.6112 2.00000 7 -32.3499 2.00000 8 -32.3496 2.00000 9 -27.4893 2.00000 10 -27.4824 2.00000 11 -27.1502 2.00000 12 -27.1437 2.00000 13 -25.4660 2.00000 14 -25.4625 2.00000 15 -25.4604 2.00000 16 -25.4562 2.00000 17 -24.9862 2.00000 18 -24.9844 2.00000 19 -24.7736 2.00000 20 -24.7713 2.00000 21 -24.7394 2.00000 22 -24.7362 2.00000 23 -24.5093 2.00000 24 -24.5072 2.00000 25 -24.2130 2.00000 26 -24.0167 2.00000 27 -23.9231 2.00000 28 -23.9104 2.00000 29 -23.7058 2.00000 30 -23.6775 2.00000 31 -23.3925 2.00000 32 -23.3317 2.00000 33 -23.3225 2.00000 34 -23.3119 2.00000 35 -23.3038 2.00000 36 -23.2863 2.00000 37 -23.1758 2.00000 38 -23.1647 2.00000 39 -23.0608 2.00000 40 -23.0085 2.00000 41 -23.0009 2.00000 42 -22.9974 2.00000 43 -22.9709 2.00000 44 -22.9676 2.00000 45 -22.9630 2.00000 46 -22.8501 2.00000 47 -22.8424 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2.00000 98 -13.1206 2.00000 99 -13.0558 2.00000 100 -12.9460 2.00000 101 -12.6286 2.00000 102 -12.5163 2.00000 103 -12.4227 2.00000 104 -12.3659 2.00000 105 -12.2367 2.00000 106 -12.2300 2.00000 107 -12.0834 2.00000 108 -12.0135 2.00000 109 -11.9656 2.00000 110 -11.9383 2.00000 111 -11.7602 2.00000 112 -11.6356 2.00000 113 -11.6120 2.00000 114 -11.5287 2.00000 115 -11.5228 2.00000 116 -11.4442 2.00000 117 -11.3639 2.00000 118 -11.2297 2.00000 119 -11.0799 2.00000 120 -11.0499 2.00000 121 -10.9266 2.00000 122 -10.9110 2.00000 123 -10.8744 2.00000 124 -10.8670 2.00000 125 -10.8541 2.00000 126 -10.8363 2.00000 127 -10.7963 2.00000 128 -10.6626 2.00000 129 -10.5848 2.00000 130 -10.5716 2.00000 131 -10.5658 2.00000 132 -10.4441 2.00000 133 -10.3924 2.00000 134 -10.2214 2.00000 135 -10.2074 2.00000 136 -10.1138 2.00000 137 -10.1070 2.00000 138 -10.0716 2.00000 139 -10.0208 2.00000 140 -9.9859 2.00000 141 -9.7146 2.00000 142 -9.6697 2.00000 143 -9.4910 2.00000 144 -9.4268 2.00000 145 -9.4051 2.00000 146 -9.3493 2.00000 147 -9.3003 2.00000 148 -9.2445 2.00000 149 -9.0888 2.00000 150 -9.0296 2.00000 151 -8.9099 2.00000 152 -8.8994 2.00000 153 -8.8667 2.00000 154 -8.6341 2.00000 155 -8.4628 2.00000 156 -8.4231 2.00000 157 -8.3870 2.00000 158 -8.2975 2.00000 159 -8.1888 2.00000 160 -8.1082 2.00000 161 -7.9962 2.00000 162 -7.9797 2.00000 163 -7.9139 2.00000 164 -7.8783 2.00000 165 -7.8750 2.00000 166 -7.8126 2.00000 167 -7.7723 2.00000 168 -7.7637 2.00000 169 -7.7056 2.00000 170 -7.6023 2.00000 171 -7.5806 2.00000 172 -7.5277 2.00000 173 -7.5155 2.00000 174 -7.4815 2.00000 175 -7.4648 2.00000 176 -7.4077 2.00000 177 -7.4056 2.00000 178 -7.2905 2.00000 179 -7.2159 2.00000 180 -7.2098 2.00000 181 -7.1900 2.00000 182 -7.1832 2.00000 183 -7.1345 2.00000 184 -7.1050 2.00000 185 -7.0982 2.00000 186 -7.0514 2.00000 187 -7.0206 2.00000 188 -6.9617 2.00000 189 -6.9514 2.00000 190 -6.9219 2.00000 191 -6.9095 2.00000 192 -6.8237 2.00000 193 -6.8140 2.00000 194 -6.7712 2.00000 195 -6.7443 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2.00000 246 -5.1148 2.00000 247 -5.0911 2.00000 248 -5.0865 2.00000 249 -5.0706 2.00000 250 -5.0451 2.00000 251 -5.0234 2.00000 252 -5.0083 2.00000 253 -4.9910 2.00000 254 -4.9777 2.00000 255 -4.9082 2.00000 256 -4.8956 2.00000 257 -4.8946 2.00000 258 -4.8541 2.00000 259 -4.8405 2.00000 260 -4.8356 2.00000 261 -4.7862 2.00000 262 -4.7790 2.00000 263 -4.7683 2.00000 264 -4.7329 2.00000 265 -4.7181 2.00000 266 -4.5846 2.00000 267 -4.5520 2.00000 268 -4.4742 2.00000 269 -3.7240 2.00000 270 -3.6928 2.00000 271 -3.5756 2.00000 272 -3.5459 2.00000 273 -3.0577 2.00000 274 -3.0386 2.00000 275 -3.0048 2.00000 276 -2.9838 2.00000 277 -2.9654 2.00000 278 -2.9320 2.00000 279 -2.9241 2.00000 280 -2.8922 2.00000 281 -0.0934 0.00000 282 -0.0551 0.00000 283 0.5146 0.00000 284 0.6837 0.00000 285 0.7318 0.00000 286 0.9086 0.00000 287 0.9600 0.00000 288 1.2091 0.00000 289 1.5960 0.00000 290 1.6983 0.00000 291 1.7050 0.00000 292 1.7561 0.00000 293 1.8412 0.00000 294 1.8521 0.00000 295 1.9410 0.00000 296 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----------------------------------------------------------------------------------- 7.92651 8.02780 1.64019 0.004750 0.000000 -0.005037 4.44976 8.02780 4.10884 0.002100 0.000000 -0.010979 5.63866 13.14896 4.49672 -0.004437 0.003374 0.018039 5.63866 2.90664 4.49672 -0.004437 -0.003374 0.018039 0.11962 0.00000 4.25613 -0.011349 0.000000 0.000821 3.46405 0.00000 1.35999 -0.000417 0.000000 -0.011108 2.90544 4.93407 2.19146 -0.003151 0.005064 0.004618 2.90544 11.12153 2.19146 -0.003151 -0.005064 0.004618 8.90804 12.19823 3.28946 0.013192 -0.001795 -0.014280 8.90804 3.85737 3.28946 0.013192 0.001795 -0.014280 1.37849 12.12541 7.97438 0.000876 0.002175 -0.004321 1.37849 3.93019 7.97438 0.000876 -0.002175 -0.004321 8.40195 0.00000 8.28269 0.006196 0.000000 -0.071484 3.49280 8.02780 8.01385 -0.014481 0.000000 0.002579 6.09796 11.85954 8.22855 0.004954 -0.009280 0.001386 6.09796 4.19606 8.22855 0.004954 0.009280 0.001386 8.52433 13.36572 6.16063 -0.107457 0.046484 -0.033368 8.52433 2.68988 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0.014842 0.015151 -0.004757 0.37240 2.12664 1.54044 0.014407 0.012176 0.009611 0.37240 13.92896 1.54044 0.014407 -0.012176 0.009611 4.47357 13.46256 9.35010 0.016727 -0.009519 -0.000405 4.47357 2.59304 9.35010 0.016727 0.009519 -0.000405 5.98719 14.09199 9.32277 0.012771 -0.008125 0.004766 5.98719 1.96361 9.32277 0.012771 0.008125 0.004766 9.27750 10.66147 9.18176 0.057667 -0.005733 -0.018394 9.27750 5.39413 9.18176 0.057667 0.005733 -0.018394 1.11429 9.90598 9.02345 0.025716 -0.005299 0.001141 1.11429 6.14962 9.02345 0.025716 0.005299 0.001141 7.20434 2.13378 1.80485 -0.019433 0.033226 -0.011430 7.20434 13.92182 1.80485 -0.019433 -0.033226 -0.011430 6.80980 3.66999 1.46531 -0.013069 0.008433 -0.012176 6.80980 12.38561 1.46531 -0.013069 -0.008433 -0.012176 5.81726 0.00000 3.84830 -0.017492 0.000000 -0.000418 0.63250 0.00000 12.01293 -0.119474 0.000000 0.077435 4.49233 0.00000 4.69759 -0.059988 0.000000 -0.018765 2.19046 0.00000 11.86944 0.036250 0.000000 0.055539 ----------------------------------------------------------------------------------- total drift: -0.265755 0.000000 0.096914 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2498573043 eV energy without entropy= -680.2498573043 energy(sigma->0) = -680.24985730 d Force = 0.3555305E-02[ 0.285E-02, 0.426E-02] d Energy = 0.3702869E-02-0.148E-03 d Force =-0.1977826E+01[-0.197E+01,-0.198E+01] d Ewald =-0.1977827E+01 0.753E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003703 1 .order -0.003555 -0.004260 -0.002850 (g-gl).g = 0.241E-01 g.g = 0.223E-01 gl.gl = 0.180E-01 g(Force) = 0.223E-01 g(Stress)= 0.000E+00 ortho =-0.903E-04 gamma = 1.34015 trial = 0.19241 opt step = 0.58144 (harmonic = 0.58144) maximal distance =0.02128731 next E = -680.252591 (d E = -0.00644) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7336141E-04 (-0.2582073E+00) number of electron 559.9999941 magnetization augmentation part 34.9436115 magnetization free energy = -0.670671918154E+03 energy without entropy= -0.670671918154E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.4899515E-02 (-0.5697916E-02) number of electron 559.9999941 magnetization augmentation part 34.9422504 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0574 1.0574 free energy = -0.670676817669E+03 energy without entropy= -0.670676817669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3758337E-03 (-0.1839240E-03) number of electron 559.9999941 magnetization augmentation part 34.9436946 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 1.0373 1.8393 free energy = -0.670676441835E+03 energy without entropy= -0.670676441835E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1918608E-04 (-0.1005663E-03) number of electron 559.9999941 magnetization augmentation part 34.9433147 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4023 2.1089 1.0490 1.0490 free energy = -0.670676461021E+03 energy without entropy= -0.670676461021E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 171( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) :-0.4234200E-05 (-0.1782600E-04) number of electron 559.9999941 magnetization augmentation part 34.9433147 magnetization free energy = -0.670676465255E+03 energy without entropy= -0.670676465255E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0756 2 -39.8757 3 -39.6082 4 -39.6082 5 -39.9266 6 -40.5980 7 -40.5514 8 -40.5514 9 -44.2220 10 -44.2220 11 -42.3406 12 -42.3406 13 -42.3796 14 -42.3684 15 -42.2904 16 -42.2904 17 -99.0684 18 -99.0684 19 -98.7884 20 -98.7884 21 -97.1192 22 -97.1192 23 -97.1033 24 -97.1033 25 -98.2495 26 -98.2757 27 -98.2266 28 -98.2266 29 -98.0875 30 -97.5513 31 -98.1416 32 -98.1416 33 -78.3099 34 -78.3099 35 -78.5590 36 -78.5590 37 -78.5153 38 -78.5153 39 -78.6627 40 -78.6627 41 -78.3525 42 -78.3525 43 -78.4756 44 -78.4756 45 -78.9547 46 -78.9547 47 -78.3268 48 -78.3268 49 -79.2945 50 -80.2511 51 -80.2511 52 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XC(G=0): -3.8843 alpha+bet : -3.0568 Fermi energy: -2.6560324296 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.7764 2.00000 2 -33.3138 2.00000 3 -33.2732 2.00000 4 -33.2731 2.00000 5 -32.6434 2.00000 6 -32.6039 2.00000 7 -32.3511 2.00000 8 -32.3507 2.00000 9 -27.4968 2.00000 10 -27.4901 2.00000 11 -27.1454 2.00000 12 -27.1391 2.00000 13 -25.4725 2.00000 14 -25.4672 2.00000 15 -25.4486 2.00000 16 -25.4419 2.00000 17 -24.9878 2.00000 18 -24.9860 2.00000 19 -24.7779 2.00000 20 -24.7755 2.00000 21 -24.7460 2.00000 22 -24.7430 2.00000 23 -24.5173 2.00000 24 -24.5152 2.00000 25 -24.2127 2.00000 26 -24.0152 2.00000 27 -23.9131 2.00000 28 -23.9005 2.00000 29 -23.6970 2.00000 30 -23.6696 2.00000 31 -23.3869 2.00000 32 -23.3346 2.00000 33 -23.3346 2.00000 34 -23.3010 2.00000 35 -23.2963 2.00000 36 -23.2863 2.00000 37 -23.1722 2.00000 38 -23.1558 2.00000 39 -23.0413 2.00000 40 -23.0103 2.00000 41 -23.0044 2.00000 42 -22.9911 2.00000 43 -22.9581 2.00000 44 -22.9557 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-.568E-12 -.151E-12 -.298E-11 -.739E+02 0.000E+00 -.149E+03 -.641E-01 0.269E-11 -.135E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92807 8.02780 1.63810 0.002842 0.000000 -0.002842 4.44884 8.02780 4.10909 0.003972 0.000000 -0.010367 5.63630 13.15122 4.49763 -0.000997 0.004042 0.021926 5.63630 2.90438 4.49763 -0.000997 -0.004042 0.021926 0.11758 0.00000 4.25550 -0.010998 0.000000 0.009004 3.46309 0.00000 1.35808 0.000500 0.000000 -0.010058 2.90518 4.93258 2.19156 -0.003404 0.005051 0.006493 2.90518 11.12302 2.19156 -0.003404 -0.005051 0.006493 8.90787 12.19747 3.28879 0.000637 0.028380 0.009973 8.90787 3.85813 3.28879 0.000637 -0.028380 0.009973 1.37913 12.12557 7.97387 0.002938 0.011188 -0.007557 1.37913 3.93003 7.97387 0.002938 -0.011188 -0.007557 8.40284 0.00000 8.28063 0.006954 0.000000 -0.083113 3.49234 8.02780 8.01483 0.002592 0.000000 -0.017314 6.09895 11.85874 8.22943 -0.000757 -0.010619 -0.018266 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4.69909 -0.006771 0.000000 -0.014482 2.18003 0.00000 11.87509 0.075745 0.000000 0.078467 ----------------------------------------------------------------------------------- total drift: -0.317753 -0.000000 -0.032262 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2525161225 eV energy without entropy= -680.2525161225 energy(sigma->0) = -680.25251612 d Force = 0.2577603E-02[-0.608E-03, 0.576E-02] d Energy = 0.2658818E-02-0.812E-04 d Force =-0.3971412E+01[-0.395E+01,-0.399E+01] d Ewald =-0.3971425E+01 0.132E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2783572E-02 (-0.8828133E-01) number of electron 559.9999936 magnetization augmentation part 34.9430294 magnetization free energy = -0.670679244593E+03 energy without entropy= -0.670679244593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1731642E-02 (-0.1850589E-02) number of electron 559.9999936 magnetization augmentation part 34.9423030 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0235 1.0235 free energy = -0.670680976235E+03 energy without entropy= -0.670680976235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 172( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.8137364E-04 (-0.4239563E-04) number of electron 559.9999936 magnetization augmentation part 34.9423030 magnetization free energy = -0.670680894861E+03 energy without entropy= -0.670680894861E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0764 2 -39.8736 3 -39.6082 4 -39.6082 5 -39.9277 6 -40.5989 7 -40.5508 8 -40.5508 9 -44.2224 10 -44.2224 11 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0.904E-03 0.534E+02 0.370E-12 -.215E+03 -.599E+02 -.572E-14 0.221E+03 0.655E+01 0.000E+00 -.535E+01 0.666E-02 0.909E-13 0.591E-02 0.858E+02 -.227E-12 0.530E+02 -.940E+02 0.270E-13 -.536E+02 0.822E+01 0.000E+00 0.522E+00 -.897E-03 -.177E-13 -.299E-02 -.890E+02 -.407E-13 -.194E+03 0.963E+02 -.410E-14 0.198E+03 -.735E+01 0.000E+00 -.424E+01 0.431E-02 0.811E-13 -.522E-02 ----------------------------------------------------------------------------------------------- 0.731E+02 0.342E-10 0.149E+03 0.369E-12 0.354E-13 -.540E-12 -.735E+02 0.000E+00 -.149E+03 0.167E+00 -.840E-11 0.328E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92899 8.02780 1.63687 0.002471 0.000000 -0.004725 4.44837 8.02780 4.10909 0.002729 0.000000 -0.012987 5.63495 13.15257 4.49843 0.000295 0.001491 0.017593 5.63495 2.90303 4.49843 0.000295 -0.001491 0.017593 0.11628 0.00000 4.25525 -0.007772 0.000000 0.007109 3.46255 0.00000 1.35686 0.002209 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0.002430 0.81083 9.99741 3.82294 -0.012449 0.007498 0.001017 0.81083 6.05819 3.82294 -0.012449 -0.007498 0.001017 1.32364 11.09235 4.86892 -0.003464 -0.004440 0.020825 1.32364 4.96325 4.86892 -0.003464 0.004440 0.020825 5.37433 8.02780 9.82913 0.003060 0.000000 0.006884 6.26694 8.02780 8.55009 -0.000026 0.000000 -0.009979 6.23187 0.00000 6.40769 0.008134 0.000000 0.009197 0.99913 0.00000 9.80475 0.007036 0.000000 -0.001377 5.75022 0.00000 7.89648 -0.016889 0.000000 0.011074 1.60521 0.00000 8.35105 0.005131 0.000000 0.002384 1.40007 2.58970 2.61896 0.003337 -0.014965 -0.006908 1.40007 13.46590 2.61896 0.003337 0.014965 -0.006908 0.37161 2.12561 1.53871 0.007621 0.012045 0.009941 0.37161 13.92999 1.53871 0.007621 -0.012045 0.009941 4.47433 13.46186 9.35044 0.009353 -0.011182 0.011612 4.47433 2.59374 9.35044 0.009353 0.011182 0.011612 5.98978 14.09003 9.32357 -0.008026 -0.009688 -0.001588 5.98978 1.96557 9.32357 -0.008026 0.009688 -0.001588 9.28369 10.66497 9.18491 0.002352 0.012367 0.041213 9.28369 5.39063 9.18491 0.002352 -0.012367 0.041213 1.11853 9.90724 9.02112 0.009441 -0.000159 -0.003602 1.11853 6.14836 9.02112 0.009441 0.000159 -0.003602 7.19978 2.13543 1.80757 -0.023828 0.013792 -0.020583 7.19978 13.92017 1.80757 -0.023828 -0.013792 -0.020583 6.80944 3.67407 1.46717 0.002668 -0.024337 0.009797 6.80944 12.38153 1.46717 0.002668 0.024337 0.009797 5.81249 0.00000 3.85006 -0.010358 0.000000 -0.011731 0.61352 0.00000 12.01197 0.014201 0.000000 -0.048200 4.48715 0.00000 4.69975 0.005228 0.000000 -0.012269 2.17507 0.00000 11.87934 -0.028581 0.000000 0.010174 ----------------------------------------------------------------------------------- total drift: -0.243793 0.000000 -0.003503 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2559569062 eV energy without entropy= -680.2559569061 energy(sigma->0) = -680.25595691 d Force = 0.3326887E-02[ 0.273E-02, 0.392E-02] d Energy = 0.3440784E-02-0.114E-03 d Force = 0.3011094E+00[ 0.311E+00, 0.291E+00] d Ewald = 0.3011094E+00 0.142E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003441 1 .order -0.003327 -0.003922 -0.002732 (g-gl).g = 0.183E-01 g.g = 0.158E-01 gl.gl = 0.223E-01 g(Force) = 0.158E-01 g(Stress)= 0.000E+00 ortho =-0.156E-02 gamma = 0.82073 trial = 0.27022 opt step = 0.89019 (harmonic = 0.89019) maximal distance =0.02916541 next E = -680.258977 (d E = -0.00646) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3657513E-02 (-0.4614516E+00) number of electron 559.9999931 magnetization augmentation part 34.9424848 magnetization free energy = -0.670677318722E+03 energy without entropy= -0.670677318722E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8783666E-02 (-0.9492727E-02) number of electron 559.9999931 magnetization augmentation part 34.9410806 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0226 1.0226 free energy = -0.670686102388E+03 energy without entropy= -0.670686102388E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.4351829E-03 (-0.2249473E-03) number of electron 559.9999931 magnetization augmentation part 34.9423813 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4857 1.0162 1.9552 free energy = -0.670685667205E+03 energy without entropy= -0.670685667205E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3726709E-05 (-0.1660284E-03) number of electron 559.9999931 magnetization augmentation part 34.9424903 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3648 2.2242 0.9351 0.9351 free energy = -0.670685670932E+03 energy without entropy= -0.670685670932E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 173( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1431734E-04 (-0.3053628E-04) number of electron 559.9999931 magnetization augmentation part 34.9424903 magnetization free energy = -0.670685685249E+03 energy without entropy= -0.670685685249E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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Number of pair interactions contributing to vdW energy: 1130620 Edisp (eV): -9.57276 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 128044.67613127122.73767************ -0.00000 -0.00000 632.72065 Hartree136997.15092136813.18766************ 0.00000 -0.00000 398.50935 E(xc) -2505.19851 -2509.18550 -2506.58542 0.00000 0.00000 1.97028 Local ************************255799.15255 -0.00000 0.00000 -989.40854 n-local -682.53764 -690.82267 -680.83218 0.00000 0.00000 -3.08197 augment 153.27240 169.56230 157.10220 0.00000 0.00000 -2.20389 Kinetic 10139.91033 10368.56305 10197.67316 0.00000 -0.00000 -38.72068 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.68620 -11.38540 -8.39190 -0.00000 0.00000 0.43755 ------------------------------------------------------------------------------------- Total -5.97524 -7.74099 -2.13008 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1.96731 9.32437 -0.036121 0.019140 -0.022007 9.28911 10.66809 9.18810 -0.020814 0.017853 0.068871 9.28911 5.38751 9.18810 -0.020814 -0.017853 0.068871 1.12226 9.90831 9.01906 0.009173 -0.001732 0.002399 1.12226 6.14729 9.01906 0.009173 0.001732 0.002399 7.19543 2.13677 1.80938 -0.013339 0.054754 -0.010121 7.19543 13.91883 1.80938 -0.013339 -0.054754 -0.010121 6.80933 3.67692 1.46901 -0.012871 -0.013510 -0.000068 6.80933 12.37868 1.46901 -0.012871 0.013510 -0.000068 5.80841 0.00000 3.85099 -0.021488 0.000000 0.028231 0.59784 0.00000 12.01044 0.024700 0.000000 -0.068846 4.48270 0.00000 4.70127 0.031061 0.000000 -0.005724 2.16368 0.00000 11.88908 -0.281852 0.000000 -0.150099 ----------------------------------------------------------------------------------- total drift: -0.229248 0.000000 0.005047 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2584453751 eV energy without entropy= -680.2584453751 energy(sigma->0) = -680.25844538 d Force = 0.2371715E-02[-0.152E-02, 0.627E-02] d Energy = 0.2488469E-02-0.117E-03 d Force = 0.7691807E+00[ 0.824E+00, 0.715E+00] d Ewald = 0.7691952E+00-0.145E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1851305E-02 (-0.2135002E-01) number of electron 559.9999930 magnetization augmentation part 34.9418760 magnetization free energy = -0.670687522236E+03 energy without entropy= -0.670687522236E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4349658E-03 (-0.4481744E-03) number of electron 559.9999930 magnetization augmentation part 34.9418493 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9575 0.9575 free energy = -0.670687957202E+03 energy without entropy= -0.670687957202E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 174( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.4348818E-05 (-0.7836147E-05) number of electron 559.9999930 magnetization augmentation part 34.9418493 magnetization free energy = -0.670687952853E+03 energy without entropy= -0.670687952853E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0766 2 -39.8651 3 -39.6084 4 -39.6084 5 -39.9396 6 -40.6025 7 -40.5431 8 -40.5431 9 -44.2213 10 -44.2213 11 -42.3301 12 -42.3301 13 -42.3879 14 -42.3718 15 -42.2881 16 -42.2881 17 -99.0690 18 -99.0690 19 -98.7793 20 -98.7793 21 -97.1130 22 -97.1130 23 -97.1075 24 -97.1075 25 -98.2398 26 -98.2865 27 -98.2330 28 -98.2330 29 -98.0959 30 -97.5519 31 -98.1302 32 -98.1302 33 -78.2966 34 -78.2966 35 -78.5163 36 -78.5163 37 -78.5134 38 -78.5134 39 -78.7054 40 -78.7054 41 -78.3615 42 -78.3615 43 -78.4559 44 -78.4559 45 -78.9631 46 -78.9631 47 -78.3140 48 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0.149E+03 -.158E-11 0.330E-12 -.114E-10 -.727E+02 0.000E+00 -.150E+03 0.640E-01 -.534E-12 0.128E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93156 8.02780 1.63343 -0.008507 0.000000 0.001137 4.44706 8.02780 4.10907 0.003480 0.000000 -0.019245 5.63117 13.15630 4.50070 0.011620 -0.013241 0.012549 5.63117 2.89930 4.50070 0.011620 0.013241 0.012549 0.11262 0.00000 4.25457 -0.005052 0.000000 -0.002578 3.46105 0.00000 1.35344 0.001356 0.000000 -0.002100 2.90444 4.92962 2.19211 -0.005620 0.009628 0.005783 2.90444 11.12598 2.19211 -0.005620 -0.009628 0.005783 8.90748 12.19728 3.28788 -0.018411 0.023470 0.016982 8.90748 3.85832 3.28788 -0.018411 -0.023470 0.016982 1.38067 12.12651 7.97234 0.000299 0.021700 -0.018083 1.38067 3.92909 7.97234 0.000299 -0.021700 -0.018083 8.40508 0.00000 8.27200 -0.004833 0.000000 -0.021843 3.49152 8.02780 8.01606 0.020823 0.000000 -0.013125 6.10103 11.85647 8.23038 -0.014757 -0.006020 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8.35260 0.045060 0.000000 -0.023337 1.39936 2.59156 2.61572 -0.030351 -0.000994 -0.024426 1.39936 13.46404 2.61572 -0.030351 0.000994 -0.024426 0.37115 2.12504 1.53734 -0.012479 -0.013043 -0.011009 0.37115 13.93056 1.53734 -0.012479 0.013043 -0.011009 4.47544 13.46089 9.35101 0.001815 -0.013074 0.017514 4.47544 2.59471 9.35101 0.001815 0.013074 0.017514 5.99243 14.08786 9.32449 -0.037073 -0.017926 -0.022632 5.99243 1.96774 9.32449 -0.037073 0.017926 -0.022632 9.29025 10.66882 9.18896 -0.017575 0.015046 0.065365 9.29025 5.38678 9.18896 -0.017575 -0.015046 0.065365 1.12310 9.90854 9.01861 0.010763 -0.003061 0.004118 1.12310 6.14706 9.01861 0.010763 0.003061 0.004118 7.19444 2.13719 1.80975 -0.011034 0.057045 -0.009618 7.19444 13.91841 1.80975 -0.011034 -0.057045 -0.009618 6.80927 3.67751 1.46942 -0.014348 -0.012612 -0.000999 6.80927 12.37809 1.46942 -0.014348 0.012612 -0.000999 5.80745 0.00000 3.85126 -0.021991 0.000000 0.030970 0.59444 0.00000 12.00993 0.025185 0.000000 -0.067381 4.48179 0.00000 4.70159 0.030902 0.000000 -0.005739 2.16051 0.00000 11.89087 -0.277256 0.000000 -0.147877 ----------------------------------------------------------------------------------- total drift: -0.214290 -0.000000 0.050949 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2602830494 eV energy without entropy= -680.2602830494 energy(sigma->0) = -680.26028305 d Force = 0.1832383E-02[ 0.179E-02, 0.188E-02] d Energy = 0.1837674E-02-0.529E-05 d Force = 0.1191515E+01[ 0.119E+01, 0.119E+01] d Ewald = 0.1191515E+01 0.513E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001838 1 .order -0.001832 -0.001878 -0.001787 (g-gl).g = 0.445E-01 g.g = 0.456E-01 gl.gl = 0.158E-01 g(Force) = 0.456E-01 g(Stress)= 0.000E+00 ortho =-0.246E-02 gamma = 2.81826 trial = 0.04852 opt step = 0.19408 (harmonic = 1.00781) maximal distance =0.01854598 next E = -680.277945 (d E = -0.01950) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2616916E-02 (-0.1907657E+00) number of electron 559.9999927 magnetization augmentation part 34.9411960 magnetization free energy = -0.670690574118E+03 energy without entropy= -0.670690574118E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.3587089E-02 (-0.3792562E-02) number of electron 559.9999927 magnetization augmentation part 34.9412751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9619 0.9619 free energy = -0.670694161207E+03 energy without entropy= -0.670694161207E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1031318E-03 (-0.7688418E-04) number of electron 559.9999927 magnetization augmentation part 34.9415847 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5493 1.0074 2.0911 free energy = -0.670694058076E+03 energy without entropy= -0.670694058076E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 175( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2748397E-04 (-0.7220737E-04) number of electron 559.9999927 magnetization augmentation part 34.9415847 magnetization free energy = -0.670694085560E+03 energy without entropy= -0.670694085560E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0780 2 -39.8599 3 -39.6096 4 -39.6096 5 -39.9438 6 -40.6049 7 -40.5389 8 -40.5389 9 -44.2197 10 -44.2197 11 -42.3361 12 -42.3361 13 -42.3883 14 -42.3753 15 -42.2912 16 -42.2912 17 -99.0745 18 -99.0745 19 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3.3965 0.00000 326 3.4204 0.00000 327 3.4730 0.00000 328 3.4809 0.00000 329 3.5557 0.00000 330 3.5572 0.00000 331 3.6242 0.00000 332 3.6409 0.00000 333 3.6491 0.00000 334 3.6601 0.00000 335 3.7058 0.00000 336 3.7087 0.00000 337 3.7413 0.00000 338 3.7599 0.00000 339 3.8145 0.00000 340 3.8497 0.00000 341 3.8586 0.00000 342 3.8876 0.00000 343 3.9441 0.00000 344 3.9966 0.00000 345 4.0153 0.00000 346 4.0302 0.00000 347 4.0407 0.00000 348 4.0642 0.00000 349 4.0667 0.00000 350 4.0885 0.00000 351 4.1507 0.00000 352 4.1770 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7781 2.00000 2 -33.3206 2.00000 3 -33.2612 2.00000 4 -33.2611 2.00000 5 -32.6604 2.00000 6 -32.5885 2.00000 7 -32.3524 2.00000 8 -32.3520 2.00000 9 -27.5094 2.00000 10 -27.5023 2.00000 11 -27.1349 2.00000 12 -27.1283 2.00000 13 -25.4764 2.00000 14 -25.4714 2.00000 15 -25.4570 2.00000 16 -25.4499 2.00000 17 -24.9873 2.00000 18 -24.9854 2.00000 19 -24.7810 2.00000 20 -24.7783 2.00000 21 -24.7490 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1.12564 9.90924 9.01726 0.018039 -0.007833 0.010750 1.12564 6.14636 9.01726 0.018039 0.007833 0.010750 7.19147 2.13846 1.81088 -0.005444 0.066843 -0.005129 7.19147 13.91714 1.81088 -0.005444 -0.066843 -0.005129 6.80910 3.67930 1.47063 -0.020003 -0.008204 -0.003626 6.80910 12.37630 1.47063 -0.020003 0.008204 -0.003626 5.80460 0.00000 3.85207 -0.024237 0.000000 0.042480 0.58424 0.00000 12.00843 0.017621 0.000000 -0.058678 4.47907 0.00000 4.70256 0.026601 0.000000 -0.004287 2.15100 0.00000 11.89626 -0.274116 0.000000 -0.142901 ----------------------------------------------------------------------------------- total drift: -0.206037 0.000000 -0.005705 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2651220961 eV energy without entropy= -680.2651220961 energy(sigma->0) = -680.26512210 d Force = 0.4441453E-02[ 0.352E-02, 0.536E-02] d Energy = 0.4839047E-02-0.398E-03 d Force = 0.3613793E+01[ 0.364E+01, 0.358E+01] d Ewald = 0.3613781E+01 0.121E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5486767E-02 (-0.7698046E+00) number of electron 559.9999912 magnetization augmentation part 34.9395504 magnetization free energy = -0.670688571308E+03 energy without entropy= -0.670688571308E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1487924E-01 (-0.1567640E-01) number of electron 559.9999912 magnetization augmentation part 34.9402471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9509 0.9509 free energy = -0.670703450551E+03 energy without entropy= -0.670703450551E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.5019669E-03 (-0.3087953E-03) number of electron 559.9999912 magnetization augmentation part 34.9404709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5539 1.0002 2.1077 free energy = -0.670702948584E+03 energy without entropy= -0.670702948584E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.7970673E-04 (-0.3174543E-03) number of electron 559.9999912 magnetization augmentation part 34.9398764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3529 2.2501 0.9043 0.9043 free energy = -0.670703028290E+03 energy without entropy= -0.670703028290E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 176( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.5266447E-05 (-0.5865690E-04) number of electron 559.9999912 magnetization augmentation part 34.9398764 magnetization free energy = -0.670703023024E+03 energy without entropy= -0.670703023024E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0816 2 -39.8517 3 -39.6127 4 -39.6127 5 -39.9518 6 -40.6101 7 -40.5328 8 -40.5328 9 -44.2183 10 -44.2183 11 -42.3484 12 -42.3484 13 -42.3907 14 -42.3819 15 -42.2981 16 -42.2981 17 -99.0851 18 -99.0851 19 -98.7812 20 -98.7812 21 -97.1115 22 -97.1115 23 -97.1078 24 -97.1078 25 -98.2315 26 -98.3012 27 -98.2441 28 -98.2441 29 -98.1054 30 -97.5561 31 -98.1237 32 -98.1237 33 -78.3070 34 -78.3070 35 -78.5414 36 -78.5414 37 -78.5102 38 -78.5102 39 -78.7254 40 -78.7254 41 -78.3650 42 -78.3650 43 -78.4628 44 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----------------------------------------------------------------------------------------------- 0.723E+02 0.177E-10 0.149E+03 0.298E-12 -.754E-12 0.909E-12 -.724E+02 0.000E+00 -.149E+03 -.150E+00 0.661E-11 -.155E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93563 8.02780 1.62781 -0.016490 0.000000 0.007374 4.44499 8.02780 4.10871 0.000666 0.000000 -0.023754 5.62521 13.16218 4.50464 0.008543 -0.016900 0.025103 5.62521 2.89342 4.50464 0.008543 0.016900 0.025103 0.10658 0.00000 4.25343 -0.002599 0.000000 -0.011368 3.45861 0.00000 1.34781 -0.000200 0.000000 -0.004888 2.90344 4.92623 2.19287 -0.011706 0.019148 0.002956 2.90344 11.12937 2.19287 -0.011706 -0.019148 0.002956 8.90672 12.19753 3.28713 -0.033127 0.003052 0.002657 8.90672 3.85807 3.28713 -0.033127 -0.003052 0.002657 1.38248 12.12802 7.97018 0.014648 0.028552 -0.007568 1.38248 3.92758 7.97018 0.014648 -0.028552 -0.007568 8.40772 0.00000 8.26120 -0.021884 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5.79889 0.00000 3.85370 -0.027938 0.000000 0.064333 0.56383 0.00000 12.00543 0.006824 0.000000 -0.042948 4.47362 0.00000 4.70449 0.019305 0.000000 -0.001030 2.13197 0.00000 11.90704 -0.265119 0.000000 -0.131594 ----------------------------------------------------------------------------------- total drift: -0.190121 0.000000 -0.082453 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2714708768 eV energy without entropy= -680.2714708768 energy(sigma->0) = -680.27147088 d Force = 0.5734026E-02[ 0.443E-02, 0.704E-02] d Energy = 0.6348781E-02-0.615E-03 d Force = 0.7404648E+01[ 0.752E+01, 0.729E+01] d Ewald = 0.7404587E+01 0.604E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5411962E-01 (-0.3073038E+01) number of electron 559.9999867 magnetization augmentation part 34.9355352 magnetization free energy = -0.670648908674E+03 energy without entropy= -0.670648908674E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.6016401E-01 (-0.6270810E-01) number of electron 559.9999867 magnetization augmentation part 34.9382951 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9439 0.9439 free energy = -0.670709072680E+03 energy without entropy= -0.670709072680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.2084867E-02 (-0.1202006E-02) number of electron 559.9999867 magnetization augmentation part 34.9370546 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5636 1.0003 2.1270 free energy = -0.670706987813E+03 energy without entropy= -0.670706987813E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.9707223E-04 (-0.1255514E-02) number of electron 559.9999867 magnetization augmentation part 34.9350490 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3527 2.2488 0.9047 0.9047 free energy = -0.670707084885E+03 energy without entropy= -0.670707084885E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.2304759E-04 (-0.2338005E-03) number of electron 559.9999867 magnetization augmentation part 34.9351794 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 2.4025 1.0257 1.0257 0.8297 free energy = -0.670707061837E+03 energy without entropy= -0.670707061837E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 177( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.1749434E-04 (-0.5944323E-04) number of electron 559.9999867 magnetization augmentation part 34.9351794 magnetization free energy = -0.670707079332E+03 energy without entropy= -0.670707079332E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0889 2 -39.8355 3 -39.6194 4 -39.6194 5 -39.9688 6 -40.6210 7 -40.5209 8 -40.5209 9 -44.2159 10 -44.2159 11 -42.3743 12 -42.3743 13 -42.3953 14 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-0.012828 1.14084 9.91340 9.00918 0.059776 -0.034628 0.048989 1.14084 6.14220 9.00918 0.059776 0.034628 0.048989 7.17367 2.14607 1.81763 0.028833 0.121717 0.020459 7.17367 13.90953 1.81763 0.028833 -0.121717 0.020459 6.80810 3.69005 1.47794 -0.052274 0.017544 -0.016135 6.80810 12.36555 1.47794 -0.052274 -0.017544 -0.016135 5.78746 0.00000 3.85695 -0.034918 0.000000 0.106431 0.52302 0.00000 11.99943 0.002109 0.000000 -0.024999 4.46272 0.00000 4.70836 0.007018 0.000000 0.003968 2.09392 0.00000 11.92860 -0.256370 0.000000 -0.116175 ----------------------------------------------------------------------------------- total drift: -0.277241 0.000000 -0.157014 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2704551367 eV energy without entropy= -680.2704551367 energy(sigma->0) = -680.27045514 d Force =-0.7630789E-03[-0.104E-01, 0.885E-02] d Energy =-0.1015740E-02 0.253E-03 d Force = 0.1551894E+02[ 0.160E+02, 0.150E+02] d Ewald = 0.1551907E+02-0.130E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1606655E-01 (-0.8931833E+00) number of electron 559.9999893 magnetization augmentation part 34.9399204 magnetization free energy = -0.670690995283E+03 energy without entropy= -0.670690995283E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1710731E-01 (-0.1804772E-01) number of electron 559.9999893 magnetization augmentation part 34.9410531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9344 0.9344 free energy = -0.670708102594E+03 energy without entropy= -0.670708102594E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7289220E-03 (-0.3577410E-03) number of electron 559.9999893 magnetization augmentation part 34.9387759 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5423 1.0063 2.0782 free energy = -0.670707373672E+03 energy without entropy= -0.670707373672E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.2246015E-05 (-0.3773578E-03) number of electron 559.9999893 magnetization augmentation part 34.9382484 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3414 2.2192 0.9025 0.9025 free energy = -0.670707371426E+03 energy without entropy= -0.670707371426E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 178( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.6451264E-05 (-0.6705447E-04) number of electron 559.9999893 magnetization augmentation part 34.9382484 magnetization free energy = -0.670707364974E+03 energy without entropy= -0.670707364974E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0846 2 -39.8408 3 -39.6184 4 -39.6184 5 -39.9646 6 -40.6181 7 -40.5246 8 -40.5246 9 -44.2188 10 -44.2188 11 -42.3645 12 -42.3645 13 -42.3927 14 -42.3901 15 -42.3060 16 -42.3060 17 -99.0972 18 -99.0972 19 -98.7829 20 -98.7829 21 -97.1122 22 -97.1122 23 -97.1115 24 -97.1115 25 -98.2266 26 -98.3086 27 -98.2524 28 -98.2524 29 -98.1114 30 -97.5621 31 -98.1205 32 -98.1205 33 -78.3126 34 -78.3126 35 -78.5547 36 -78.5547 37 -78.5145 38 -78.5145 39 -78.7394 40 -78.7394 41 -78.3633 42 -78.3633 43 -78.4707 44 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----------------------------------------------------------------------------------------------- 0.717E+02 -.413E-12 0.149E+03 0.135E-11 0.416E-13 -.668E-11 -.722E+02 0.000E+00 -.149E+03 0.153E+00 0.276E-12 0.110E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93812 8.02780 1.62436 -0.019455 0.000000 0.003745 4.44373 8.02780 4.10849 -0.000635 0.000000 -0.025616 5.62156 13.16578 4.50705 0.012052 -0.027288 0.028995 5.62156 2.88982 4.50705 0.012052 0.027288 0.028995 0.10287 0.00000 4.25274 -0.006617 0.000000 -0.018127 3.45711 0.00000 1.34435 0.005153 0.000000 -0.002762 2.90282 4.92415 2.19334 -0.012567 0.023520 0.000747 2.90282 11.13145 2.19334 -0.012567 -0.023520 0.000747 8.90625 12.19769 3.28667 -0.041629 -0.010571 -0.008745 8.90625 3.85791 3.28667 -0.041629 0.010571 -0.008745 1.38360 12.12895 7.96886 0.024381 0.032849 -0.003099 1.38360 3.92665 7.96886 0.024381 -0.032849 -0.003099 8.40933 0.00000 8.25457 -0.036978 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-0.008956 -0.011684 5.79363 0.00000 3.85519 -0.030441 0.000000 0.081468 0.54505 0.00000 12.00267 0.004285 0.000000 -0.035372 4.46860 0.00000 4.70627 0.015640 0.000000 0.000966 2.11446 0.00000 11.91697 -0.258211 0.000000 -0.120114 ----------------------------------------------------------------------------------- total drift: -0.270222 -0.000000 -0.071628 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2734518988 eV energy without entropy= -680.2734518988 energy(sigma->0) = -680.27345190 d Force = 0.2630772E-02[-0.339E-03, 0.560E-02] d Energy = 0.2996762E-02-0.366E-03 d Force =-0.8493001E+01[-0.836E+01,-0.863E+01] d Ewald =-0.8493052E+01 0.511E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4876077E-02 (-0.2953009E+00) number of electron 559.9999882 magnetization augmentation part 34.9414090 magnetization free energy = -0.670712247503E+03 energy without entropy= -0.670712247503E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5599792E-02 (-0.6133484E-02) number of electron 559.9999883 magnetization augmentation part 34.9416622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0674 1.0674 free energy = -0.670717847295E+03 energy without entropy= -0.670717847295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2785689E-03 (-0.1527649E-03) number of electron 559.9999883 magnetization augmentation part 34.9411538 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4716 1.0540 1.8892 free energy = -0.670717568726E+03 energy without entropy= -0.670717568726E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 179( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4261802E-04 (-0.7849589E-04) number of electron 559.9999883 magnetization augmentation part 34.9411538 magnetization free energy = -0.670717526108E+03 energy without entropy= -0.670717526108E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0869 2 -39.8363 3 -39.6189 4 -39.6189 5 -39.9580 6 -40.6171 7 -40.5234 8 -40.5234 9 -44.2163 10 -44.2163 11 -42.3606 12 -42.3606 13 -42.3885 14 -42.3774 15 -42.3050 16 -42.3050 17 -99.0976 18 -99.0976 19 -98.7790 20 -98.7790 21 -97.1145 22 -97.1145 23 -97.1076 24 -97.1076 25 -98.2229 26 -98.3077 27 -98.2497 28 -98.2497 29 -98.1057 30 -97.5627 31 -98.1245 32 -98.1245 33 -78.3133 34 -78.3133 35 -78.5604 36 -78.5604 37 -78.5256 38 -78.5256 39 -78.7192 40 -78.7192 41 -78.3460 42 -78.3460 43 -78.4649 44 -78.4649 45 -78.9914 46 -78.9914 47 -78.2971 48 -78.2971 49 -79.3163 50 -80.2664 51 -80.2664 52 -78.9181 53 -78.9181 54 -79.1956 55 -79.1956 56 -80.0160 57 -80.0160 58 -76.9178 59 -76.9178 60 -76.9466 61 -76.9466 62 -76.8384 63 -76.8384 64 -77.0085 65 -77.0085 66 -77.0707 67 -77.0707 68 -76.8381 69 -76.8381 70 -76.1778 71 -76.1778 72 -76.1795 73 -76.1795 74 -78.5235 75 -78.6066 76 -78.0481 77 -80.2229 78 -80.2229 79 -78.2206 80 -78.2206 81 -78.4515 82 -78.4515 83 -80.3573 84 -80.3573 85 -79.5812 86 -78.0532 87 -43.4200 88 -43.1070 89 -43.3088 90 -43.3088 91 -43.4979 92 -43.4979 93 -42.7885 94 -42.7885 95 -42.4443 96 -42.4443 97 -42.7839 98 -42.7839 99 -43.0003 100 -43.0003 101 -43.6425 102 -43.6425 103 -42.6871 104 -42.6871 105 -42.3236 106 -42.5261 107 -42.3069 108 -40.9623 109 -42.5454 110 -42.3246 111 -43.2605 112 -43.2605 113 -43.3979 114 -43.3979 115 -41.8054 116 -41.8054 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-.447E+01 0.212E-02 0.999E-14 0.669E-03 ----------------------------------------------------------------------------------------------- 0.714E+02 -.361E-10 0.148E+03 0.128E-12 0.318E-12 0.193E-11 -.716E+02 0.000E+00 -.148E+03 -.106E+00 0.511E-11 0.548E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93964 8.02780 1.62204 -0.030076 0.000000 0.012560 4.44286 8.02780 4.10811 -0.002648 0.000000 -0.020085 5.61918 13.16800 4.50895 0.015979 -0.026788 0.020275 5.61918 2.88760 4.50895 0.015979 0.026788 0.020275 0.10029 0.00000 4.25210 -0.010145 0.000000 -0.016861 3.45614 0.00000 1.34198 0.003364 0.000000 -0.003571 2.90229 4.92295 2.19367 -0.014594 0.027014 -0.000859 2.90229 11.13265 2.19367 -0.014594 -0.027014 -0.000859 8.90556 12.19770 3.28628 -0.042558 -0.012619 -0.010798 8.90556 3.85790 3.28628 -0.042558 0.012619 -0.010798 1.38457 12.12987 7.96793 0.027888 0.031612 -0.001312 1.38457 3.92573 7.96793 0.027888 -0.031612 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0.003229 6.80789 12.36710 1.47673 -0.028431 0.008378 0.003229 5.78978 0.00000 3.85693 -0.015277 0.000000 0.039525 0.53231 0.00000 12.00048 0.017970 0.000000 -0.033506 4.46533 0.00000 4.70749 0.000291 0.000000 -0.003462 2.10026 0.00000 11.92266 -0.072074 0.000000 0.002824 ----------------------------------------------------------------------------------- total drift: -0.297758 -0.000000 0.017208 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2816524701 eV energy without entropy= -680.2816524701 energy(sigma->0) = -680.28165247 d Force = 0.7954330E-02[ 0.434E-02, 0.116E-01] d Energy = 0.8200571E-02-0.246E-03 d Force = 0.4327531E+01[ 0.436E+01, 0.429E+01] d Ewald = 0.4327443E+01 0.878E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.008201 1 .order -0.007954 -0.011566 -0.004343 (g-gl).g = 0.453E-01 g.g = 0.620E-01 gl.gl = 0.456E-01 g(Force) = 0.620E-01 g(Stress)= 0.000E+00 ortho = 0.108E-02 gamma = 0.99390 trial = 0.18338 opt step = 0.29363 (harmonic = 0.29363) maximal distance =0.02876598 next E = -680.282712 (d E = -0.00926) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1246674E-02 (-0.1071800E+00) number of electron 559.9999875 magnetization augmentation part 34.9425991 magnetization free energy = -0.670718815399E+03 energy without entropy= -0.670718815399E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2097730E-02 (-0.2301951E-02) number of electron 559.9999875 magnetization augmentation part 34.9426055 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0905 1.0905 free energy = -0.670720913129E+03 energy without entropy= -0.670720913129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 180( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7920474E-04 (-0.5704020E-04) number of electron 559.9999875 magnetization augmentation part 34.9426055 magnetization free energy = -0.670720833924E+03 energy without entropy= -0.670720833924E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0880 2 -39.8328 3 -39.6192 4 -39.6192 5 -39.9542 6 -40.6163 7 -40.5223 8 -40.5223 9 -44.2149 10 -44.2149 11 -42.3584 12 -42.3584 13 -42.3861 14 -42.3694 15 -42.3041 16 -42.3041 17 -99.0963 18 -99.0963 19 -98.7759 20 -98.7759 21 -97.1137 22 -97.1137 23 -97.1076 24 -97.1076 25 -98.2206 26 -98.3061 27 -98.2471 28 -98.2471 29 -98.1014 30 -97.5632 31 -98.1264 32 -98.1264 33 -78.3102 34 -78.3102 35 -78.5565 36 -78.5565 37 -78.5382 38 -78.5382 39 -78.7057 40 -78.7057 41 -78.3275 42 -78.3275 43 -78.4644 44 -78.4644 45 -78.9941 46 -78.9941 47 -78.3052 48 -78.3052 49 -79.3109 50 -80.2647 51 -80.2647 52 -78.9166 53 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0.559E-13 0.824E-11 -.710E+02 0.000E+00 -.148E+03 -.138E+00 0.490E-12 0.479E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94056 8.02780 1.62065 -0.032207 0.000000 0.016257 4.44234 8.02780 4.10788 -0.002398 0.000000 -0.017038 5.61774 13.16933 4.51010 0.017062 -0.028647 0.021457 5.61774 2.88627 4.51010 0.017062 0.028647 0.021457 0.09874 0.00000 4.25172 -0.010752 0.000000 -0.015672 3.45556 0.00000 1.34055 0.006616 0.000000 -0.001011 2.90198 4.92222 2.19387 -0.017711 0.028967 -0.001826 2.90198 11.13338 2.19387 -0.017711 -0.028967 -0.001826 8.90515 12.19770 3.28604 -0.041996 -0.012109 -0.010690 8.90515 3.85790 3.28604 -0.041996 0.012109 -0.010690 1.38516 12.13042 7.96737 0.029154 0.031788 0.001630 1.38516 3.92518 7.96737 0.029154 -0.031788 0.001630 8.41057 0.00000 8.24831 -0.031664 0.000000 0.066538 3.49068 8.02780 8.01881 0.037388 0.000000 -0.006367 6.10579 11.84987 8.23124 -0.023695 -0.024147 -0.026093 6.10579 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0.00000 4.70822 -0.006852 0.000000 -0.005198 2.09173 0.00000 11.92607 0.042483 0.000000 0.081770 ----------------------------------------------------------------------------------- total drift: -0.226558 0.000000 -0.022475 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2837941627 eV energy without entropy= -680.2837941627 energy(sigma->0) = -680.28379416 d Force = 0.1737245E-02[ 0.864E-03, 0.261E-02] d Energy = 0.2141693E-02-0.404E-03 d Force = 0.2637044E+01[ 0.265E+01, 0.262E+01] d Ewald = 0.2637027E+01 0.172E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.3727068E-03 (-0.2547348E-01) number of electron 559.9999872 magnetization augmentation part 34.9431388 magnetization free energy = -0.670721285836E+03 energy without entropy= -0.670721285836E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4421339E-03 (-0.5017451E-03) number of electron 559.9999872 magnetization augmentation part 34.9430032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1727 1.1727 free energy = -0.670721727970E+03 energy without entropy= -0.670721727970E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 181( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5211557E-05 (-0.1632903E-04) number of electron 559.9999872 magnetization augmentation part 34.9430032 magnetization free energy = -0.670721722758E+03 energy without entropy= -0.670721722758E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0889 2 -39.8289 3 -39.6193 4 -39.6193 5 -39.9501 6 -40.6148 7 -40.5207 8 -40.5207 9 -44.2133 10 -44.2133 11 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0.015929 9.31576 5.37150 9.20790 0.031474 0.030206 0.015929 1.14218 9.91314 9.00948 0.013961 -0.003023 0.005705 1.14218 6.14246 9.00948 0.013961 0.003023 0.005705 7.17330 2.14806 1.81806 0.000605 -0.023100 -0.016190 7.17330 13.90754 1.81806 0.000605 0.023100 -0.016190 6.80738 3.69059 1.47801 -0.017602 -0.024655 0.019350 6.80738 12.36501 1.47801 -0.017602 0.024655 0.019350 5.78633 0.00000 3.85849 -0.002367 0.000000 0.001456 0.52086 0.00000 11.99851 0.031859 0.000000 -0.033316 4.46238 0.00000 4.70859 -0.011596 0.000000 -0.005467 2.08750 0.00000 11.92776 0.096797 0.000000 0.123108 ----------------------------------------------------------------------------------- total drift: -0.260686 0.000000 -0.077434 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2841102057 eV energy without entropy= -680.2841102057 energy(sigma->0) = -680.28411021 d Force = 0.2225170E-03[ 0.178E-04, 0.427E-03] d Energy = 0.3160431E-03-0.935E-04 d Force = 0.1314019E+01[ 0.132E+01, 0.131E+01] d Ewald = 0.1314016E+01 0.312E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3824435E-02 (-0.1117972E+00) number of electron 559.9999869 magnetization augmentation part 34.9430371 magnetization free energy = -0.670725552405E+03 energy without entropy= -0.670725552405E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2088597E-02 (-0.2310450E-02) number of electron 559.9999869 magnetization augmentation part 34.9446182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9732 0.9732 free energy = -0.670727641002E+03 energy without entropy= -0.670727641002E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 182( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7873980E-04 (-0.5850576E-04) number of electron 559.9999869 magnetization augmentation part 34.9446182 magnetization free energy = -0.670727562262E+03 energy without entropy= -0.670727562262E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0902 2 -39.8276 3 -39.6180 4 -39.6180 5 -39.9487 6 -40.6136 7 -40.5193 8 -40.5193 9 -44.2134 10 -44.2134 11 -42.3535 12 -42.3535 13 -42.3842 14 -42.3584 15 -42.3027 16 -42.3027 17 -99.0931 18 -99.0931 19 -98.7704 20 -98.7704 21 -97.1149 22 -97.1149 23 -97.1054 24 -97.1054 25 -98.2168 26 -98.3045 27 -98.2425 28 -98.2425 29 -98.0959 30 -97.5612 31 -98.1286 32 -98.1286 33 -78.3001 34 -78.3001 35 -78.5436 36 -78.5436 37 -78.5416 38 -78.5416 39 -78.7054 40 -78.7054 41 -78.3156 42 -78.3156 43 -78.4577 44 -78.4577 45 -78.9883 46 -78.9883 47 -78.3108 48 -78.3108 49 -79.3005 50 -80.2626 51 -80.2626 52 -78.9129 53 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0.000E+00 -.146E+03 0.110E+00 -.220E-10 0.287E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94152 8.02780 1.61886 -0.032373 0.000000 0.021053 4.44157 8.02780 4.10740 -0.001082 0.000000 -0.011782 5.61587 13.17093 4.51194 0.013499 -0.024923 0.020176 5.61587 2.88467 4.51194 0.013499 0.024923 0.020176 0.09643 0.00000 4.25104 -0.007079 0.000000 -0.016975 3.45479 0.00000 1.33851 0.005004 0.000000 0.003161 2.90133 4.92150 2.19414 -0.018762 0.029886 -0.000756 2.90133 11.13410 2.19414 -0.018762 -0.029886 -0.000756 8.90412 12.19758 3.28560 -0.036816 -0.003092 -0.003741 8.90412 3.85802 3.28560 -0.036816 0.003092 -0.003741 1.38631 12.13153 7.96661 0.024431 0.026896 0.002461 1.38631 3.92407 7.96661 0.024431 -0.026896 0.002461 8.41092 0.00000 8.24563 -0.026079 0.000000 0.066532 3.49117 8.02780 8.01914 0.030145 0.000000 -0.009376 6.10616 11.84849 8.23094 -0.019045 -0.029209 -0.027505 6.10616 4.20711 8.23094 -0.019045 0.029209 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0.00000 11.93221 0.040334 0.000000 0.078670 ----------------------------------------------------------------------------------- total drift: -0.294744 0.000000 -0.065077 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2891661500 eV energy without entropy= -680.2891661500 energy(sigma->0) = -680.28916615 d Force = 0.4900073E-02[ 0.395E-02, 0.585E-02] d Energy = 0.5055944E-02-0.156E-03 d Force = 0.2823465E+01[ 0.283E+01, 0.281E+01] d Ewald = 0.2823445E+01 0.203E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005056 1 .order -0.004900 -0.005847 -0.003953 (g-gl).g = 0.292E-01 g.g = 0.269E-01 gl.gl = 0.620E-01 g(Force) = 0.269E-01 g(Stress)= 0.000E+00 ortho = 0.327E-03 gamma = 0.47156 trial = 0.21634 opt step = 0.66785 (harmonic = 0.66785) maximal distance =0.03163755 next E = -680.293135 (d E = -0.00903) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2303575E-02 (-0.4853762E+00) number of electron 559.9999875 magnetization augmentation part 34.9436118 magnetization free energy = -0.670725337427E+03 energy without entropy= -0.670725337427E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.8876811E-02 (-0.9881669E-02) number of electron 559.9999875 magnetization augmentation part 34.9473487 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9911 0.9911 free energy = -0.670734214238E+03 energy without entropy= -0.670734214238E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3711575E-03 (-0.2654655E-03) number of electron 559.9999875 magnetization augmentation part 34.9452033 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4516 1.0269 1.8762 free energy = -0.670733843080E+03 energy without entropy= -0.670733843080E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1643509E-04 (-0.1857618E-03) number of electron 559.9999875 magnetization augmentation part 34.9443961 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3577 2.2470 0.9131 0.9131 free energy = -0.670733859515E+03 energy without entropy= -0.670733859515E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 183( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1730543E-04 (-0.3198606E-04) number of electron 559.9999875 magnetization augmentation part 34.9443961 magnetization free energy = -0.670733876821E+03 energy without entropy= -0.670733876821E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0959 2 -39.8303 3 -39.6137 4 -39.6137 5 -39.9509 6 -40.6113 7 -40.5157 8 -40.5157 9 -44.2177 10 -44.2177 11 -42.3482 12 -42.3482 13 -42.3952 14 -42.3571 15 -42.3057 16 -42.3057 17 -99.0911 18 -99.0911 19 -98.7647 20 -98.7647 21 -97.1228 22 -97.1228 23 -97.1107 24 -97.1107 25 -98.2142 26 -98.3075 27 -98.2377 28 -98.2377 29 -98.0923 30 -97.5589 31 -98.1320 32 -98.1320 33 -78.2869 34 -78.2869 35 -78.5177 36 -78.5177 37 -78.5388 38 -78.5388 39 -78.7223 40 -78.7223 41 -78.3155 42 -78.3155 43 -78.4465 44 -78.4465 45 -78.9890 46 -78.9890 47 -78.3170 48 -78.3170 49 -79.2921 50 -80.2619 51 -80.2619 52 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0.324E-12 -.105E-10 -.708E+02 0.000E+00 -.142E+03 -.115E+00 -.273E-11 0.366E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94256 8.02780 1.61657 -0.031514 0.000000 0.022541 4.44050 8.02780 4.10663 0.000131 0.000000 -0.010745 5.61344 13.17289 4.51461 0.009721 -0.025667 0.017282 5.61344 2.88271 4.51461 0.009721 0.025667 0.017282 0.09321 0.00000 4.25000 -0.005299 0.000000 -0.022244 3.45380 0.00000 1.33573 0.000193 0.000000 0.005781 2.90032 4.92075 2.19450 -0.019948 0.031725 -0.002210 2.90032 11.13485 2.19450 -0.019948 -0.031725 -0.002210 8.90241 12.19733 3.28492 -0.021545 0.013480 0.013886 8.90241 3.85827 3.28492 -0.021545 -0.013480 0.013886 1.38811 12.13329 7.96560 0.019729 0.017779 -0.004437 1.38811 3.92231 7.96560 0.019729 -0.017779 -0.004437 8.41117 0.00000 8.24248 -0.016658 0.000000 0.072370 3.49212 8.02780 8.01954 0.011687 0.000000 -0.017486 6.10649 11.84641 8.23033 -0.004909 -0.033629 -0.032922 6.10649 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0.00000 4.71050 -0.049528 0.000000 -0.016348 2.06624 0.00000 11.94150 -0.094813 0.000000 -0.020188 ----------------------------------------------------------------------------------- total drift: -0.332511 0.000000 -0.016344 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2938845616 eV energy without entropy= -680.2938845616 energy(sigma->0) = -680.29388456 d Force = 0.4521804E-02[ 0.793E-03, 0.825E-02] d Energy = 0.4718412E-02-0.197E-03 d Force = 0.5963934E+01[ 0.601E+01, 0.592E+01] d Ewald = 0.5963775E+01 0.158E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4747391E-02 (-0.1285848E+00) number of electron 559.9999880 magnetization augmentation part 34.9427224 magnetization free energy = -0.670738606906E+03 energy without entropy= -0.670738606906E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.2487641E-02 (-0.2665478E-02) number of electron 559.9999880 magnetization augmentation part 34.9432022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9929 0.9929 free energy = -0.670741094547E+03 energy without entropy= -0.670741094547E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1035809E-03 (-0.6222686E-04) number of electron 559.9999880 magnetization augmentation part 34.9430748 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4972 1.0050 1.9894 free energy = -0.670740990966E+03 energy without entropy= -0.670740990966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 184( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1968646E-04 (-0.5161153E-04) number of electron 559.9999880 magnetization augmentation part 34.9430748 magnetization free energy = -0.670741010653E+03 energy without entropy= -0.670741010653E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0977 2 -39.8299 3 -39.6078 4 -39.6078 5 -39.9474 6 -40.6086 7 -40.5109 8 -40.5109 9 -44.2170 10 -44.2170 11 -42.3504 12 -42.3504 13 -42.3908 14 -42.3599 15 -42.3078 16 -42.3078 17 -99.0870 18 -99.0870 19 -98.7638 20 -98.7638 21 -97.1228 22 -97.1228 23 -97.1154 24 -97.1154 25 -98.2122 26 -98.3128 27 -98.2366 28 -98.2366 29 -98.0931 30 -97.5539 31 -98.1289 32 -98.1289 33 -78.2895 34 -78.2895 35 -78.5244 36 -78.5244 37 -78.5289 38 -78.5289 39 -78.7192 40 -78.7192 41 -78.3196 42 -78.3196 43 -78.4483 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----------------------------------------------------------------------------------------------- 0.706E+02 0.453E-10 0.140E+03 0.924E-12 0.191E-12 -.688E-11 -.708E+02 0.000E+00 -.140E+03 -.554E-01 -.747E-12 0.334E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94281 8.02780 1.61559 -0.031932 0.000000 0.019407 4.43995 8.02780 4.10614 -0.001726 0.000000 -0.011110 5.61228 13.17366 4.51614 0.012474 -0.023196 0.013762 5.61228 2.88194 4.51614 0.012474 0.023196 0.013762 0.09150 0.00000 4.24927 -0.004579 0.000000 -0.025178 3.45329 0.00000 1.33435 -0.001190 0.000000 0.010536 2.89962 4.92065 2.19467 -0.020133 0.030671 -0.003280 2.89962 11.13495 2.19467 -0.020133 -0.030671 -0.003280 8.90134 12.19732 3.28469 -0.016305 0.021719 0.017492 8.90134 3.85828 3.28469 -0.016305 -0.021719 0.017492 1.38922 12.13436 7.96504 0.018206 0.017262 -0.000561 1.38922 3.92124 7.96504 0.018206 -0.017262 -0.000561 8.41115 0.00000 8.24151 -0.012480 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-0.012649 5.77754 0.00000 3.86178 0.015010 0.000000 -0.066233 0.49169 0.00000 11.99262 -0.065313 0.000000 0.014249 4.45386 0.00000 4.71102 -0.050237 0.000000 -0.017178 2.05800 0.00000 11.94608 -0.093201 0.000000 -0.031506 ----------------------------------------------------------------------------------- total drift: -0.271823 0.000000 0.037345 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.2996864715 eV energy without entropy= -680.2996864715 energy(sigma->0) = -680.29968647 d Force = 0.5514013E-02[ 0.431E-02, 0.672E-02] d Energy = 0.5801910E-02-0.288E-03 d Force = 0.3844016E+01[ 0.386E+01, 0.383E+01] d Ewald = 0.3844030E+01-0.143E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005802 1 .order -0.005514 -0.006718 -0.004310 (g-gl).g = 0.332E-01 g.g = 0.336E-01 gl.gl = 0.269E-01 g(Force) = 0.336E-01 g(Stress)= 0.000E+00 ortho = 0.176E-02 gamma = 1.23474 trial = 0.18787 opt step = 0.52415 (harmonic = 0.52415) maximal distance =0.03051530 next E = -680.303256 (d E = -0.00937) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1330644E-03 (-0.4124861E+00) number of electron 559.9999887 magnetization augmentation part 34.9393696 magnetization free energy = -0.670740857902E+03 energy without entropy= -0.670740857902E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7796157E-02 (-0.8475910E-02) number of electron 559.9999887 magnetization augmentation part 34.9403298 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9853 0.9853 free energy = -0.670748654058E+03 energy without entropy= -0.670748654058E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3823379E-03 (-0.2068765E-03) number of electron 559.9999887 magnetization augmentation part 34.9398531 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4854 1.0090 1.9619 free energy = -0.670748271720E+03 energy without entropy= -0.670748271720E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1617090E-04 (-0.1717274E-03) number of electron 559.9999887 magnetization augmentation part 34.9399061 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3488 2.2288 0.9088 0.9088 free energy = -0.670748287891E+03 energy without entropy= -0.670748287891E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 185( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4852918E-06 (-0.3088079E-04) number of electron 559.9999887 magnetization augmentation part 34.9399061 magnetization free energy = -0.670748287406E+03 energy without entropy= -0.670748287406E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0994 2 -39.8283 3 -39.5955 4 -39.5955 5 -39.9385 6 -40.6039 7 -40.5008 8 -40.5008 9 -44.2141 10 -44.2141 11 -42.3566 12 -42.3566 13 -42.3790 14 -42.3679 15 -42.3123 16 -42.3123 17 -99.0794 18 -99.0794 19 -98.7634 20 -98.7634 21 -97.1243 22 -97.1243 23 -97.1267 24 -97.1267 25 -98.2086 26 -98.3237 27 -98.2334 28 -98.2334 29 -98.0930 30 -97.5434 31 -98.1216 32 -98.1216 33 -78.2909 34 -78.2909 35 -78.5397 36 -78.5397 37 -78.5125 38 -78.5125 39 -78.7130 40 -78.7130 41 -78.3251 42 -78.3251 43 -78.4562 44 -78.4562 45 -78.9580 46 -78.9580 47 -78.2911 48 -78.2911 49 -79.2919 50 -80.2643 51 -80.2643 52 -78.9185 53 -78.9185 54 -79.1499 55 -79.1499 56 -80.0026 57 -80.0026 58 -76.9215 59 -76.9215 60 -76.9289 61 -76.9289 62 -76.8399 63 -76.8399 64 -77.0014 65 -77.0014 66 -77.0802 67 -77.0802 68 -76.8494 69 -76.8494 70 -76.2156 71 -76.2156 72 -76.2139 73 -76.2139 74 -78.5355 75 -78.5983 76 -78.0362 77 -80.2006 78 -80.2006 79 -78.2159 80 -78.2159 81 -78.4391 82 -78.4391 83 -80.3539 84 -80.3539 85 -79.5771 86 -78.0321 87 -43.3944 88 -43.0968 89 -43.2936 90 -43.2936 91 -43.4854 92 -43.4854 93 -42.7769 94 -42.7769 95 -42.4319 96 -42.4319 97 -42.7172 98 -42.7172 99 -42.9802 100 -42.9802 101 -43.6352 102 -43.6352 103 -42.6741 104 -42.6741 105 -42.3428 106 -42.5395 107 -42.3098 108 -40.9714 109 -42.5351 110 -42.3175 111 -43.2540 112 -43.2540 113 -43.3795 114 -43.3795 115 -41.8156 116 -41.8156 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-.702E+01 0.000E+00 -.467E+01 0.831E-03 -.198E-13 0.182E-02 ----------------------------------------------------------------------------------------------- 0.709E+02 0.141E-10 0.137E+03 -.384E-12 -.213E-13 0.398E-11 -.711E+02 0.000E+00 -.137E+03 -.855E-01 0.289E-11 0.480E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94326 8.02780 1.61384 -0.031513 0.000000 0.020185 4.43896 8.02780 4.10526 -0.004715 0.000000 -0.008932 5.61021 13.17505 4.51887 0.014499 -0.021124 0.011505 5.61021 2.88055 4.51887 0.014499 0.021124 0.011505 0.08845 0.00000 4.24796 -0.009498 0.000000 -0.027550 3.45238 0.00000 1.33189 -0.000161 0.000000 0.019563 2.89837 4.92048 2.19497 -0.016140 0.029941 -0.005124 2.89837 11.13512 2.19497 -0.016140 -0.029941 -0.005124 8.89942 12.19730 3.28429 -0.006860 0.038466 0.023379 8.89942 3.85830 3.28429 -0.006860 -0.038466 0.023379 1.39120 12.13626 7.96404 0.011833 0.009504 0.010080 1.39120 3.91934 7.96404 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6.80316 12.35874 1.48391 -0.070169 -0.025554 -0.025112 5.77378 0.00000 3.86224 -0.000787 0.000000 -0.026281 0.47678 0.00000 11.99073 0.032197 0.000000 -0.079468 4.44932 0.00000 4.71195 -0.050477 0.000000 -0.017387 2.04324 0.00000 11.95429 -0.096035 0.000000 -0.053480 ----------------------------------------------------------------------------------- total drift: -0.242341 0.000000 -0.037742 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3046209845 eV energy without entropy= -680.3046209845 energy(sigma->0) = -680.30462098 d Force = 0.4419212E-02[ 0.112E-02, 0.771E-02] d Energy = 0.4934513E-02-0.515E-03 d Force = 0.6962052E+01[ 0.701E+01, 0.691E+01] d Ewald = 0.6962145E+01-0.930E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3869977E-02 (-0.8892830E-01) number of electron 559.9999889 magnetization augmentation part 34.9412463 magnetization free energy = -0.670752157869E+03 energy without entropy= -0.670752157869E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1789192E-02 (-0.1898194E-02) number of electron 559.9999889 magnetization augmentation part 34.9397094 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0798 1.0798 free energy = -0.670753947061E+03 energy without entropy= -0.670753947061E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 186( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.8340340E-04 (-0.4737100E-04) number of electron 559.9999889 magnetization augmentation part 34.9397094 magnetization free energy = -0.670753863658E+03 energy without entropy= -0.670753863658E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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Number of pair interactions contributing to vdW energy: 1130564 Edisp (eV): -9.55513 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127949.23611127067.34416************ -0.00000 0.00000 655.84050 Hartree136920.26297136761.63252************ 0.00000 -0.00000 415.69884 E(xc) -2505.22866 -2509.17413 -2506.48415 0.00000 -0.00000 2.01761 Local ************************255620.94496 -0.00000 0.00000 -1028.12494 n-local -683.00981 -690.97937 -680.81952 0.00000 -0.00000 -3.26887 augment 153.58312 169.70043 156.62060 0.00000 0.00000 -2.28038 Kinetic 10145.20653 10370.63649 10190.41254 0.00000 -0.00000 -39.62357 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.64868 -11.29396 -8.38129 -0.00000 0.00000 0.43361 ------------------------------------------------------------------------------------- Total -5.19087 -6.74683 -4.16604 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-0.006671 -0.021995 -0.035112 9.33595 10.69079 9.22386 0.020243 -0.024671 0.014959 9.33595 5.36481 9.22386 0.020243 0.024671 0.014959 1.15550 9.91650 9.00305 0.018570 -0.012786 -0.004858 1.15550 6.13910 9.00305 0.018570 0.012786 -0.004858 7.15962 2.15368 1.82181 0.014841 -0.003413 -0.003664 7.15962 13.90192 1.82181 0.014841 0.003413 -0.003664 6.80155 3.69805 1.48440 -0.044187 -0.001853 0.001405 6.80155 12.35755 1.48440 -0.044187 0.001853 0.001405 5.77211 0.00000 3.86212 -0.008941 0.000000 -0.003530 0.47061 0.00000 11.98893 0.013112 0.000000 -0.062187 4.44671 0.00000 4.71214 -0.015347 0.000000 -0.015277 2.03557 0.00000 11.95725 -0.014910 0.000000 -0.002370 ----------------------------------------------------------------------------------- total drift: -0.226155 0.000000 0.001903 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3089983138 eV energy without entropy= -680.3089983138 energy(sigma->0) = -680.30899831 d Force = 0.4268368E-02[ 0.301E-02, 0.553E-02] d Energy = 0.4377329E-02-0.109E-03 d Force = 0.1998299E+01[ 0.201E+01, 0.199E+01] d Ewald = 0.1998304E+01-0.433E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004377 1 .order -0.004268 -0.005527 -0.003010 (g-gl).g = 0.195E-01 g.g = 0.197E-01 gl.gl = 0.336E-01 g(Force) = 0.197E-01 g(Stress)= 0.000E+00 ortho = 0.334E-02 gamma = 0.57988 trial = 0.25513 opt step = 0.56029 (harmonic = 0.56029) maximal distance =0.02014253 next E = -680.310690 (d E = -0.00607) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1243905E-02 (-0.1256545E+00) number of electron 559.9999890 magnetization augmentation part 34.9424394 magnetization free energy = -0.670755190966E+03 energy without entropy= -0.670755190966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2367610E-02 (-0.2545526E-02) number of electron 559.9999890 magnetization augmentation part 34.9405309 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1301 1.1301 free energy = -0.670757558577E+03 energy without entropy= -0.670757558577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1119510E-03 (-0.7066207E-04) number of electron 559.9999890 magnetization augmentation part 34.9413387 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 1.0437 1.9963 free energy = -0.670757446626E+03 energy without entropy= -0.670757446626E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 187( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8319963E-05 (-0.3307594E-04) number of electron 559.9999890 magnetization augmentation part 34.9413387 magnetization free energy = -0.670757454946E+03 energy without entropy= -0.670757454946E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1023 2 -39.8274 3 -39.5930 4 -39.5930 5 -39.9240 6 -40.5994 7 -40.4969 8 -40.4969 9 -44.2071 10 -44.2071 11 -42.3551 12 -42.3551 13 -42.3670 14 -42.3618 15 -42.3216 16 -42.3216 17 -99.0740 18 -99.0740 19 -98.7679 20 -98.7679 21 -97.1179 22 -97.1179 23 -97.1268 24 -97.1268 25 -98.2079 26 -98.3217 27 -98.2310 28 -98.2310 29 -98.0890 30 -97.5369 31 -98.1244 32 -98.1244 33 -78.3030 34 -78.3030 35 -78.5341 36 -78.5341 37 -78.5455 38 -78.5455 39 -78.6784 40 -78.6784 41 -78.3043 42 -78.3043 43 -78.4607 44 -78.4607 45 -78.9429 46 -78.9429 47 -78.3038 48 -78.3038 49 -79.2881 50 -80.2681 51 -80.2681 52 -78.9147 53 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0.000E+00 -.136E+03 -.853E-01 0.152E-11 0.234E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.94285 8.02780 1.61270 -0.029488 0.000000 0.015777 4.43789 8.02780 4.10417 -0.005831 0.000000 0.000693 5.60859 13.17582 4.52183 0.009260 -0.011809 0.002293 5.60859 2.87978 4.52183 0.009260 0.011809 0.002293 0.08525 0.00000 4.24595 -0.013774 0.000000 -0.022764 3.45150 0.00000 1.33004 -0.001506 0.000000 0.017912 2.89672 4.92111 2.19511 -0.018366 0.027795 -0.007717 2.89672 11.13449 2.19511 -0.018366 -0.027795 -0.007717 8.89738 12.19832 3.28453 0.003397 0.022269 0.010990 8.89738 3.85728 3.28453 0.003397 -0.022269 0.010990 1.39343 12.13836 7.96334 -0.005097 0.021237 0.019756 1.39343 3.91724 7.96334 -0.005097 -0.021237 0.019756 8.41093 0.00000 8.23998 0.000575 0.000000 0.044447 3.49432 8.02780 8.01909 -0.037479 0.000000 -0.021673 6.10739 11.84008 8.22675 0.017965 0.002515 -0.005147 6.10739 4.21552 8.22675 0.017965 -0.002515 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0.00000 11.96078 0.076761 0.000000 0.062673 ----------------------------------------------------------------------------------- total drift: -0.251080 0.000000 0.021403 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3111708774 eV energy without entropy= -680.3111708774 energy(sigma->0) = -680.31117088 d Force = 0.1859443E-02[ 0.118E-03, 0.360E-02] d Energy = 0.2172564E-02-0.313E-03 d Force = 0.2409450E+01[ 0.242E+01, 0.240E+01] d Ewald = 0.2409458E+01-0.829E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.3400510E-02 (-0.7086593E-01) number of electron 559.9999891 magnetization augmentation part 34.9427420 magnetization free energy = -0.670760847135E+03 energy without entropy= -0.670760847135E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1336893E-02 (-0.1435861E-02) number of electron 559.9999891 magnetization augmentation part 34.9419896 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0147 1.0147 free energy = -0.670762184029E+03 energy without entropy= -0.670762184029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 188( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.4845815E-04 (-0.3210204E-04) number of electron 559.9999891 magnetization augmentation part 34.9419896 magnetization free energy = -0.670762135570E+03 energy without entropy= -0.670762135570E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1041 2 -39.8294 3 -39.5924 4 -39.5924 5 -39.9235 6 -40.5990 7 -40.4973 8 -40.4973 9 -44.2058 10 -44.2058 11 -42.3556 12 -42.3556 13 -42.3695 14 -42.3632 15 -42.3230 16 -42.3230 17 -99.0745 18 -99.0745 19 -98.7691 20 -98.7691 21 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-0.026764 0.008397 1.15887 6.13825 9.00087 0.038283 0.026764 0.008397 7.15662 2.15465 1.82250 0.010948 -0.018990 -0.007410 7.15662 13.90095 1.82250 0.010948 0.018990 -0.007410 6.79814 3.70019 1.48568 -0.011085 -0.040586 0.035982 6.79814 12.35541 1.48568 -0.011085 0.040586 0.035982 5.76855 0.00000 3.86206 -0.022973 0.000000 0.026462 0.45786 0.00000 11.98492 -0.058375 0.000000 -0.008933 4.44154 0.00000 4.71245 0.027997 0.000000 -0.013545 2.02046 0.00000 11.96377 0.066456 0.000000 0.053238 ----------------------------------------------------------------------------------- total drift: -0.186193 0.000000 -0.004333 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3152521545 eV energy without entropy= -680.3152521545 energy(sigma->0) = -680.31525215 d Force = 0.3874935E-02[ 0.347E-02, 0.428E-02] d Energy = 0.4081277E-02-0.206E-03 d Force = 0.3162269E+01[ 0.317E+01, 0.315E+01] d Ewald = 0.3162264E+01 0.487E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004081 1 .order -0.003875 -0.004279 -0.003471 (g-gl).g = 0.269E-01 g.g = 0.264E-01 gl.gl = 0.197E-01 g(Force) = 0.264E-01 g(Stress)= 0.000E+00 ortho = 0.388E-03 gamma = 1.36523 trial = 0.15885 opt step = 0.63539 (harmonic = 0.84160) maximal distance =0.03310240 next E = -680.322506 (d E = -0.01133) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2816614E-02 (-0.6323740E+00) number of electron 559.9999897 magnetization augmentation part 34.9459639 magnetization free energy = -0.670759367415E+03 energy without entropy= -0.670759367415E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1150726E-01 (-0.1245539E-01) number of electron 559.9999897 magnetization augmentation part 34.9445736 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0237 1.0237 free energy = -0.670770874680E+03 energy without entropy= -0.670770874680E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5326540E-03 (-0.2867638E-03) number of electron 559.9999897 magnetization augmentation part 34.9451491 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5339 1.0229 2.0450 free energy = -0.670770342026E+03 energy without entropy= -0.670770342026E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.4682435E-05 (-0.2218452E-03) number of electron 559.9999897 magnetization augmentation part 34.9458459 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4137 2.2993 0.9709 0.9709 free energy = -0.670770337343E+03 energy without entropy= -0.670770337343E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 189( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5128742E-05 (-0.3920422E-04) number of electron 559.9999897 magnetization augmentation part 34.9458459 magnetization free energy = -0.670770342472E+03 energy without entropy= -0.670770342472E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1140 2 -39.8449 3 -39.5913 4 -39.5913 5 -39.9343 6 -40.6011 7 -40.5037 8 -40.5037 9 -44.2053 10 -44.2053 11 -42.3596 12 -42.3596 13 -42.3915 14 -42.3752 15 -42.3269 16 -42.3269 17 -99.0828 18 -99.0828 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0.027667 -0.020040 0.002998 1.16363 6.13758 8.99828 0.027667 0.020040 0.002998 7.15306 2.15566 1.82330 0.003790 -0.029985 -0.014259 7.15306 13.89994 1.82330 0.003790 0.029985 -0.014259 6.79371 3.70240 1.48772 -0.002599 -0.056031 0.042164 6.79371 12.35320 1.48772 -0.002599 0.056031 0.042164 5.76385 0.00000 3.86231 -0.031797 0.000000 0.033354 0.44174 0.00000 11.97939 -0.199028 0.000000 0.091070 4.43543 0.00000 4.71267 0.036444 0.000000 -0.018378 2.00265 0.00000 11.97275 0.025055 0.000000 0.023536 ----------------------------------------------------------------------------------- total drift: -0.223024 0.000000 0.009737 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3217211169 eV energy without entropy= -680.3217211169 energy(sigma->0) = -680.32172112 d Force = 0.6438717E-02[ 0.246E-02, 0.104E-01] d Energy = 0.6468962E-02-0.302E-04 d Force = 0.9588281E+01[ 0.966E+01, 0.951E+01] d Ewald = 0.9588153E+01 0.128E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4823963E-02 (-0.1546470E+00) number of electron 559.9999903 magnetization augmentation part 34.9472157 magnetization free energy = -0.670775161306E+03 energy without entropy= -0.670775161306E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3043722E-02 (-0.3291911E-02) number of electron 559.9999903 magnetization augmentation part 34.9464214 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0407 1.0407 free energy = -0.670778205028E+03 energy without entropy= -0.670778205028E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1335519E-03 (-0.8681494E-04) number of electron 559.9999903 magnetization augmentation part 34.9467850 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 1.0175 1.9049 free energy = -0.670778071476E+03 energy without entropy= -0.670778071476E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 190( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2361325E-04 (-0.5358582E-04) number of electron 559.9999903 magnetization augmentation part 34.9467850 magnetization free energy = -0.670778095089E+03 energy without entropy= -0.670778095089E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1167 2 -39.8485 3 -39.5875 4 -39.5875 5 -39.9358 6 -40.5994 7 -40.5034 8 -40.5034 9 -44.2040 10 -44.2040 11 -42.3573 12 -42.3573 13 -42.3880 14 -42.3827 15 -42.3267 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8.99707 0.015257 -0.011177 -0.008719 1.16624 6.13748 8.99707 0.015257 0.011177 -0.008719 7.15138 2.15582 1.82352 0.003021 -0.007702 -0.013261 7.15138 13.89978 1.82352 0.003021 0.007702 -0.013261 6.79154 3.70284 1.48918 -0.036405 -0.023826 0.004154 6.79154 12.35276 1.48918 -0.036405 0.023826 0.004154 5.76122 0.00000 3.86281 -0.027750 0.000000 0.009059 0.43172 0.00000 11.97773 -0.093210 0.000000 0.009491 4.43288 0.00000 4.71257 0.003196 0.000000 -0.026155 1.99432 0.00000 11.97735 -0.005762 0.000000 -0.005139 ----------------------------------------------------------------------------------- total drift: -0.134043 0.000000 0.117320 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3286781906 eV energy without entropy= -680.3286781906 energy(sigma->0) = -680.32867819 d Force = 0.6579555E-02[ 0.450E-02, 0.866E-02] d Energy = 0.6957074E-02-0.378E-03 d Force = 0.7133093E+01[ 0.715E+01, 0.712E+01] d Ewald = 0.7133073E+01 0.193E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006957 1 .order -0.006580 -0.008657 -0.004502 (g-gl).g = 0.265E-01 g.g = 0.325E-01 gl.gl = 0.264E-01 g(Force) = 0.325E-01 g(Stress)= 0.000E+00 ortho = 0.517E-02 gamma = 1.00332 trial = 0.22983 opt step = 0.47889 (harmonic = 0.47889) maximal distance =0.02608473 next E = -680.330740 (d E = -0.00902) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8794702E-03 (-0.1817858E+00) number of electron 559.9999910 magnetization augmentation part 34.9485417 magnetization free energy = -0.670778950946E+03 energy without entropy= -0.670778950946E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3512026E-02 (-0.3856415E-02) number of electron 559.9999910 magnetization augmentation part 34.9477251 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0490 1.0490 free energy = -0.670782462972E+03 energy without entropy= -0.670782462972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1784913E-03 (-0.1050283E-03) number of electron 559.9999910 magnetization augmentation part 34.9481637 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4655 1.0100 1.9210 free energy = -0.670782284481E+03 energy without entropy= -0.670782284481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 191( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.9051153E-05 (-0.6811346E-04) number of electron 559.9999910 magnetization augmentation part 34.9481637 magnetization free energy = -0.670782293532E+03 energy without entropy= -0.670782293532E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1177 2 -39.8498 3 -39.5810 4 -39.5810 5 -39.9351 6 -40.5958 7 -40.5007 8 -40.5007 9 -44.2011 10 -44.2011 11 -42.3542 12 -42.3542 13 -42.3814 14 -42.3911 15 -42.3261 16 -42.3261 17 -99.0756 18 -99.0756 19 -98.7779 20 -98.7779 21 -97.1149 22 -97.1149 23 -97.1374 24 -97.1374 25 -98.2167 26 -98.3523 27 -98.2245 28 -98.2245 29 -98.0898 30 -97.5288 31 -98.1329 32 -98.1329 33 -78.3082 34 -78.3082 35 -78.5411 36 -78.5411 37 -78.4980 38 -78.4980 39 -78.7005 40 -78.7005 41 -78.3449 42 -78.3449 43 -78.4643 44 -78.4643 45 -78.9720 46 -78.9720 47 -78.2997 48 -78.2997 49 -79.3149 50 -80.2660 51 -80.2660 52 -78.9236 53 -78.9236 54 -79.1373 55 -79.1373 56 -79.9911 57 -79.9911 58 -76.9363 59 -76.9363 60 -76.9220 61 -76.9220 62 -76.8289 63 -76.8289 64 -77.0013 65 -77.0013 66 -77.1051 67 -77.1051 68 -76.8596 69 -76.8596 70 -76.2053 71 -76.2053 72 -76.2245 73 -76.2245 74 -78.5587 75 -78.5974 76 -78.0449 77 -80.1799 78 -80.1799 79 -78.2116 80 -78.2116 81 -78.4523 82 -78.4523 83 -80.3393 84 -80.3393 85 -79.5530 86 -78.0056 87 -43.4090 88 -43.1294 89 -43.2929 90 -43.2929 91 -43.5002 92 -43.5002 93 -42.7743 94 -42.7743 95 -42.4299 96 -42.4299 97 -42.6813 98 -42.6813 99 -42.9911 100 -42.9911 101 -43.6343 102 -43.6343 103 -42.6570 104 -42.6570 105 -42.3598 106 -42.5615 107 -42.3102 108 -40.9766 109 -42.5407 110 -42.3258 111 -43.2159 112 -43.2159 113 -43.3522 114 -43.3522 115 -41.8095 116 -41.8095 117 -41.4932 118 -41.4932 119 -41.9789 120 -41.9789 121 -41.4431 122 -41.4431 123 -43.6531 124 -43.6531 125 -43.7954 126 -43.7954 127 -42.8914 128 -41.8039 129 -43.4530 130 -42.0707 E-fermi : -2.6461 XC(G=0): -3.8868 alpha+bet : -3.0568 Fermi energy: -2.6460904149 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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300 2.2388 0.00000 301 2.3184 0.00000 302 2.3667 0.00000 303 2.4412 0.00000 304 2.4424 0.00000 305 2.5541 0.00000 306 2.6365 0.00000 307 2.6882 0.00000 308 2.7605 0.00000 309 2.7894 0.00000 310 2.8084 0.00000 311 2.8424 0.00000 312 2.8492 0.00000 313 2.8886 0.00000 314 2.9620 0.00000 315 3.0334 0.00000 316 3.0430 0.00000 317 3.1322 0.00000 318 3.1429 0.00000 319 3.1476 0.00000 320 3.1976 0.00000 321 3.2696 0.00000 322 3.2882 0.00000 323 3.3310 0.00000 324 3.3660 0.00000 325 3.4078 0.00000 326 3.4377 0.00000 327 3.4780 0.00000 328 3.4867 0.00000 329 3.5641 0.00000 330 3.5675 0.00000 331 3.6197 0.00000 332 3.6472 0.00000 333 3.6658 0.00000 334 3.6911 0.00000 335 3.7106 0.00000 336 3.7138 0.00000 337 3.7648 0.00000 338 3.7745 0.00000 339 3.8427 0.00000 340 3.8754 0.00000 341 3.8781 0.00000 342 3.9050 0.00000 343 3.9716 0.00000 344 4.0104 0.00000 345 4.0117 0.00000 346 4.0376 0.00000 347 4.0401 0.00000 348 4.0856 0.00000 349 4.0896 0.00000 350 4.1068 0.00000 351 4.1655 0.00000 352 4.2000 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2.00000 146 -9.3382 2.00000 147 -9.2789 2.00000 148 -9.2606 2.00000 149 -9.0864 2.00000 150 -9.0315 2.00000 151 -8.9285 2.00000 152 -8.9048 2.00000 153 -8.8753 2.00000 154 -8.6130 2.00000 155 -8.4585 2.00000 156 -8.3986 2.00000 157 -8.3826 2.00000 158 -8.2952 2.00000 159 -8.2008 2.00000 160 -8.1407 2.00000 161 -7.9903 2.00000 162 -7.9802 2.00000 163 -7.9282 2.00000 164 -7.9089 2.00000 165 -7.8900 2.00000 166 -7.8211 2.00000 167 -7.7641 2.00000 168 -7.7639 2.00000 169 -7.7212 2.00000 170 -7.6150 2.00000 171 -7.5928 2.00000 172 -7.5376 2.00000 173 -7.5134 2.00000 174 -7.4801 2.00000 175 -7.4646 2.00000 176 -7.4090 2.00000 177 -7.3987 2.00000 178 -7.2827 2.00000 179 -7.2099 2.00000 180 -7.2022 2.00000 181 -7.1859 2.00000 182 -7.1741 2.00000 183 -7.1301 2.00000 184 -7.0917 2.00000 185 -7.0874 2.00000 186 -7.0396 2.00000 187 -7.0196 2.00000 188 -6.9526 2.00000 189 -6.9512 2.00000 190 -6.9139 2.00000 191 -6.9101 2.00000 192 -6.8219 2.00000 193 -6.8199 2.00000 194 -6.7494 2.00000 195 -6.7417 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0.35279 2.12613 1.52267 -0.000694 0.036809 -0.004586 0.35279 13.92947 1.52267 -0.000694 -0.036809 -0.004586 4.49313 13.44777 9.35823 -0.010013 -0.015999 -0.010876 4.49313 2.60783 9.35823 -0.010013 0.015999 -0.010876 6.00194 14.07513 9.31947 0.033644 0.020726 -0.014333 6.00194 1.98047 9.31947 0.033644 -0.020726 -0.014333 9.35561 10.69325 9.24241 0.011145 -0.009728 0.017118 9.35561 5.36235 9.24241 0.011145 0.009728 0.017118 1.16907 9.91823 8.99575 0.002149 -0.001259 -0.020887 1.16907 6.13737 8.99575 0.002149 0.001259 -0.020887 7.14956 2.15598 1.82377 0.002512 0.016365 -0.011656 7.14956 13.89962 1.82377 0.002512 -0.016365 -0.011656 6.78919 3.70332 1.49076 -0.073148 0.011466 -0.036420 6.78919 12.35228 1.49076 -0.073148 -0.011466 -0.036420 5.75838 0.00000 3.86335 -0.022873 0.000000 -0.016965 0.42088 0.00000 11.97593 0.017603 0.000000 -0.075226 4.43011 0.00000 4.71246 -0.033809 0.000000 -0.033813 1.98528 0.00000 11.98234 -0.040831 0.000000 -0.036861 ----------------------------------------------------------------------------------- total drift: -0.116107 0.000000 0.161545 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3320411118 eV energy without entropy= -680.3320411118 energy(sigma->0) = -680.33204111 d Force = 0.2753106E-02[ 0.627E-03, 0.488E-02] d Energy = 0.3362921E-02-0.610E-03 d Force = 0.7762837E+01[ 0.778E+01, 0.775E+01] d Ewald = 0.7762811E+01 0.264E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2699982E-02 (-0.1408201E+00) number of electron 559.9999914 magnetization augmentation part 34.9470978 magnetization free energy = -0.670784984463E+03 energy without entropy= -0.670784984463E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2739343E-02 (-0.2965463E-02) number of electron 559.9999914 magnetization augmentation part 34.9484361 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0824 1.0824 free energy = -0.670787723807E+03 energy without entropy= -0.670787723807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1521137E-03 (-0.7915170E-04) number of electron 559.9999914 magnetization augmentation part 34.9476857 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4987 1.0171 1.9803 free energy = -0.670787571693E+03 energy without entropy= -0.670787571693E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 192( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2057351E-04 (-0.5416398E-04) number of electron 559.9999914 magnetization augmentation part 34.9476857 magnetization free energy = -0.670787592266E+03 energy without entropy= -0.670787592266E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1203 2 -39.8491 3 -39.5807 4 -39.5807 5 -39.9290 6 -40.5931 7 -40.5023 8 -40.5023 9 -44.2000 10 -44.2000 11 -42.3533 12 -42.3533 13 -42.3707 14 -42.3900 15 -42.3300 16 -42.3300 17 -99.0690 18 -99.0690 19 -98.7734 20 -98.7734 21 -97.1216 22 -97.1216 23 -97.1441 24 -97.1441 25 -98.2187 26 -98.3590 27 -98.2196 28 -98.2196 29 -98.0854 30 -97.5233 31 -98.1356 32 -98.1356 33 -78.3129 34 -78.3129 35 -78.5339 36 -78.5339 37 -78.5089 38 -78.5089 39 -78.6829 40 -78.6829 41 -78.3310 42 -78.3310 43 -78.4662 44 -78.4662 45 -78.9690 46 -78.9690 47 -78.2954 48 -78.2954 49 -79.3203 50 -80.2669 51 -80.2669 52 -78.9214 53 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-.387E-12 -.105E-10 -.679E+02 0.000E+00 -.137E+03 -.609E-01 -.570E-11 0.759E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93824 8.02780 1.61060 -0.025891 0.000000 0.005777 4.43369 8.02780 4.10073 -0.008139 0.000000 0.009012 5.60408 13.17748 4.53127 -0.000529 0.002876 -0.008155 5.60408 2.87812 4.53127 -0.000529 -0.002876 -0.008155 0.07374 0.00000 4.23685 -0.012362 0.000000 -0.020960 3.44841 0.00000 1.32606 -0.005468 0.000000 0.016964 2.88943 4.92602 2.19499 -0.008858 0.018103 0.005751 2.88943 11.12958 2.19499 -0.008858 -0.018103 0.005751 8.89223 12.20134 3.28364 0.027740 -0.046842 -0.066789 8.89223 3.85426 3.28364 0.027740 0.046842 -0.066789 1.39917 12.14729 7.96331 -0.037707 0.004853 -0.000702 1.39917 3.90831 7.96331 -0.037707 -0.004853 -0.000702 8.40980 0.00000 8.24450 -0.005167 0.000000 -0.013406 3.49113 8.02780 8.01637 -0.033823 0.000000 0.027789 6.11145 11.83299 8.22103 0.021269 0.031901 0.015277 6.11145 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0.005815 1.38198 2.59968 2.59101 0.003715 -0.018661 0.006946 1.38198 13.45592 2.59101 0.003715 0.018661 0.006946 0.35136 2.12786 1.52213 -0.009189 0.007741 -0.023585 0.35136 13.92774 1.52213 -0.009189 -0.007741 -0.023585 4.49393 13.44655 9.35823 -0.023847 -0.017468 0.002408 4.49393 2.60905 9.35823 -0.023847 0.017468 0.002408 6.00213 14.07540 9.31770 0.033477 0.018867 -0.011297 6.00213 1.98020 9.31770 0.033477 -0.018867 -0.011297 9.35880 10.69350 9.24608 0.026784 -0.015905 0.001043 9.35880 5.36210 9.24608 0.026784 0.015905 0.001043 1.17154 9.91831 8.99433 -0.000077 0.002463 -0.022635 1.17154 6.13729 8.99433 -0.000077 -0.002463 -0.022635 7.14803 2.15635 1.82382 -0.002329 -0.001470 -0.016229 7.14803 13.89925 1.82382 -0.002329 0.001470 -0.016229 6.78617 3.70389 1.49163 -0.061055 -0.001568 -0.025319 6.78617 12.35171 1.49163 -0.061055 0.001568 -0.025319 5.75562 0.00000 3.86358 -0.012722 0.000000 -0.034656 0.41177 0.00000 11.97336 0.035285 0.000000 -0.078931 4.42727 0.00000 4.71192 -0.012408 0.000000 -0.029099 1.97695 0.00000 11.98613 -0.034401 0.000000 -0.023759 ----------------------------------------------------------------------------------- total drift: -0.155493 0.000000 0.068331 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3374016838 eV energy without entropy= -680.3374016838 energy(sigma->0) = -680.33740168 d Force = 0.4883436E-02[ 0.353E-02, 0.623E-02] d Energy = 0.5360572E-02-0.477E-03 d Force = 0.9398551E+01[ 0.941E+01, 0.939E+01] d Ewald = 0.9398556E+01-0.531E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.005361 1 .order -0.004883 -0.006233 -0.003533 (g-gl).g = 0.249E-01 g.g = 0.204E-01 gl.gl = 0.325E-01 g(Force) = 0.204E-01 g(Stress)= 0.000E+00 ortho = 0.252E-02 gamma = 0.76674 trial = 0.27965 opt step = 0.42067 (harmonic = 0.64560) maximal distance =0.01823094 next E = -680.338354 (d E = -0.00631) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9966373E-03 (-0.3598147E-01) number of electron 559.9999916 magnetization augmentation part 34.9471881 magnetization free energy = -0.670788568330E+03 energy without entropy= -0.670788568330E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.7128279E-03 (-0.7739723E-03) number of electron 559.9999916 magnetization augmentation part 34.9478808 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0927 1.0927 free energy = -0.670789281158E+03 energy without entropy= -0.670789281158E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 193( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3917594E-04 (-0.2034862E-04) number of electron 559.9999916 magnetization augmentation part 34.9478808 magnetization free energy = -0.670789241982E+03 energy without entropy= -0.670789241982E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1222 2 -39.8487 3 -39.5810 4 -39.5810 5 -39.9258 6 -40.5919 7 -40.5036 8 -40.5036 9 -44.2000 10 -44.2000 11 -42.3531 12 -42.3531 13 -42.3668 14 -42.3887 15 -42.3320 16 -42.3320 17 -99.0685 18 -99.0685 19 -98.7735 20 -98.7735 21 -97.1207 22 -97.1207 23 -97.1441 24 -97.1441 25 -98.2198 26 -98.3620 27 -98.2175 28 -98.2175 29 -98.0839 30 -97.5211 31 -98.1373 32 -98.1373 33 -78.3159 34 -78.3159 35 -78.5287 36 -78.5287 37 -78.5129 38 -78.5129 39 -78.6761 40 -78.6761 41 -78.3245 42 -78.3245 43 -78.4661 44 -78.4661 45 -78.9703 46 -78.9703 47 -78.2922 48 -78.2922 49 -79.3226 50 -80.2674 51 -80.2674 52 -78.9205 53 -78.9205 54 -79.1315 55 -79.1315 56 -79.9964 57 -79.9964 58 -76.9532 59 -76.9532 60 -76.9357 61 -76.9357 62 -76.8429 63 -76.8429 64 -77.0006 65 -77.0006 66 -77.1064 67 -77.1064 68 -76.8704 69 -76.8704 70 -76.1981 71 -76.1981 72 -76.2174 73 -76.2174 74 -78.5538 75 -78.5957 76 -78.0482 77 -80.1910 78 -80.1910 79 -78.2109 80 -78.2109 81 -78.4568 82 -78.4568 83 -80.3340 84 -80.3340 85 -79.5459 86 -77.9913 87 -43.4268 88 -43.1289 89 -43.2882 90 -43.2882 91 -43.4972 92 -43.4972 93 -42.7790 94 -42.7790 95 -42.4222 96 -42.4222 97 -42.6674 98 -42.6674 99 -42.9712 100 -42.9712 101 -43.6414 102 -43.6414 103 -42.6648 104 -42.6648 105 -42.3675 106 -42.5459 107 -42.3023 108 -40.9843 109 -42.5389 110 -42.3244 111 -43.2360 112 -43.2360 113 -43.3747 114 -43.3747 115 -41.8178 116 -41.8178 117 -41.4887 118 -41.4887 119 -41.9808 120 -41.9808 121 -41.4360 122 -41.4360 123 -43.6568 124 -43.6568 125 -43.7825 126 -43.7825 127 -42.8929 128 -41.7911 129 -43.4387 130 -42.0630 E-fermi : -2.6464 XC(G=0): -3.8828 alpha+bet : -3.0568 Fermi energy: -2.6463605847 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.8210 2.00000 2 -33.3069 2.00000 3 -33.2266 2.00000 4 -33.2266 2.00000 5 -32.6424 2.00000 6 -32.5765 2.00000 7 -32.3250 2.00000 8 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2.00000 108 -12.0324 2.00000 109 -11.8875 2.00000 110 -11.8739 2.00000 111 -11.7342 2.00000 112 -11.6356 2.00000 113 -11.6127 2.00000 114 -11.6061 2.00000 115 -11.5456 2.00000 116 -11.3869 2.00000 117 -11.3186 2.00000 118 -11.1882 2.00000 119 -11.0770 2.00000 120 -11.0160 2.00000 121 -10.9818 2.00000 122 -10.9760 2.00000 123 -10.8939 2.00000 124 -10.8359 2.00000 125 -10.7413 2.00000 126 -10.7369 2.00000 127 -10.7069 2.00000 128 -10.6688 2.00000 129 -10.5911 2.00000 130 -10.5846 2.00000 131 -10.4951 2.00000 132 -10.4445 2.00000 133 -10.4104 2.00000 134 -10.2371 2.00000 135 -10.2041 2.00000 136 -10.1087 2.00000 137 -10.0954 2.00000 138 -10.0534 2.00000 139 -9.9895 2.00000 140 -9.9525 2.00000 141 -9.6716 2.00000 142 -9.6317 2.00000 143 -9.4846 2.00000 144 -9.4163 2.00000 145 -9.3725 2.00000 146 -9.3674 2.00000 147 -9.3366 2.00000 148 -9.2508 2.00000 149 -9.1922 2.00000 150 -8.9458 2.00000 151 -8.9356 2.00000 152 -8.8787 2.00000 153 -8.8669 2.00000 154 -8.6516 2.00000 155 -8.4257 2.00000 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2.6935 0.00000 308 2.7646 0.00000 309 2.7936 0.00000 310 2.8101 0.00000 311 2.8425 0.00000 312 2.8556 0.00000 313 2.8998 0.00000 314 2.9656 0.00000 315 3.0416 0.00000 316 3.0448 0.00000 317 3.1383 0.00000 318 3.1469 0.00000 319 3.1508 0.00000 320 3.2032 0.00000 321 3.2758 0.00000 322 3.2894 0.00000 323 3.3374 0.00000 324 3.3699 0.00000 325 3.4102 0.00000 326 3.4417 0.00000 327 3.4843 0.00000 328 3.4891 0.00000 329 3.5685 0.00000 330 3.5700 0.00000 331 3.6212 0.00000 332 3.6511 0.00000 333 3.6673 0.00000 334 3.6936 0.00000 335 3.7124 0.00000 336 3.7234 0.00000 337 3.7704 0.00000 338 3.7780 0.00000 339 3.8461 0.00000 340 3.8830 0.00000 341 3.8868 0.00000 342 3.9113 0.00000 343 3.9768 0.00000 344 4.0142 0.00000 345 4.0177 0.00000 346 4.0420 0.00000 347 4.0444 0.00000 348 4.0908 0.00000 349 4.0924 0.00000 350 4.1153 0.00000 351 4.1758 0.00000 352 4.2007 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8210 2.00000 2 -33.3069 2.00000 3 -33.2266 2.00000 4 -33.2266 2.00000 5 -32.6424 2.00000 6 -32.5765 2.00000 7 -32.3250 2.00000 8 -32.3245 2.00000 9 -27.5013 2.00000 10 -27.4944 2.00000 11 -27.1419 2.00000 12 -27.1353 2.00000 13 -25.5034 2.00000 14 -25.4967 2.00000 15 -25.4555 2.00000 16 -25.4503 2.00000 17 -24.9749 2.00000 18 -24.9729 2.00000 19 -24.7659 2.00000 20 -24.7631 2.00000 21 -24.7372 2.00000 22 -24.7348 2.00000 23 -24.5117 2.00000 24 -24.5098 2.00000 25 -24.2220 2.00000 26 -24.0444 2.00000 27 -23.8091 2.00000 28 -23.7970 2.00000 29 -23.7285 2.00000 30 -23.7019 2.00000 31 -23.3715 2.00000 32 -23.3450 2.00000 33 -23.3359 2.00000 34 -23.2927 2.00000 35 -23.2828 2.00000 36 -23.2730 2.00000 37 -23.1900 2.00000 38 -23.1788 2.00000 39 -23.0504 2.00000 40 -23.0218 2.00000 41 -23.0157 2.00000 42 -23.0010 2.00000 43 -22.9573 2.00000 44 -22.9429 2.00000 45 -22.8823 2.00000 46 -22.8223 2.00000 47 -22.8154 2.00000 48 -22.7936 2.00000 49 -22.7886 2.00000 50 -22.4763 2.00000 51 -21.4209 2.00000 52 -21.4096 2.00000 53 -21.3736 2.00000 54 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-5.0095 2.00000 253 -4.9897 2.00000 254 -4.9690 2.00000 255 -4.9010 2.00000 256 -4.8947 2.00000 257 -4.8866 2.00000 258 -4.8684 2.00000 259 -4.8309 2.00000 260 -4.8241 2.00000 261 -4.8074 2.00000 262 -4.7675 2.00000 263 -4.7557 2.00000 264 -4.7219 2.00000 265 -4.7032 2.00000 266 -4.5642 2.00000 267 -4.5143 2.00000 268 -4.4194 2.00000 269 -3.7745 2.00000 270 -3.6915 2.00000 271 -3.6036 2.00000 272 -3.5526 2.00000 273 -3.0831 2.00000 274 -3.0607 2.00000 275 -3.0278 2.00000 276 -3.0153 2.00000 277 -2.9885 2.00000 278 -2.9433 2.00000 279 -2.9394 2.00000 280 -2.9155 2.00000 281 -0.0761 0.00000 282 -0.0349 0.00000 283 0.5531 0.00000 284 0.7220 0.00000 285 0.7453 0.00000 286 0.9145 0.00000 287 0.9493 0.00000 288 1.2152 0.00000 289 1.5948 0.00000 290 1.7067 0.00000 291 1.7215 0.00000 292 1.7739 0.00000 293 1.8628 0.00000 294 1.8822 0.00000 295 1.9613 0.00000 296 2.0753 0.00000 297 2.0875 0.00000 298 2.1364 0.00000 299 2.2141 0.00000 300 2.3442 0.00000 301 2.3764 0.00000 302 2.4182 0.00000 303 2.4915 0.00000 304 2.5134 0.00000 305 2.6101 0.00000 306 2.6352 0.00000 307 2.6787 0.00000 308 2.6892 0.00000 309 2.7575 0.00000 310 2.7809 0.00000 311 2.8232 0.00000 312 2.8913 0.00000 313 2.9046 0.00000 314 2.9842 0.00000 315 3.0132 0.00000 316 3.0931 0.00000 317 3.1573 0.00000 318 3.1676 0.00000 319 3.2123 0.00000 320 3.2148 0.00000 321 3.2451 0.00000 322 3.2660 0.00000 323 3.2920 0.00000 324 3.3328 0.00000 325 3.3591 0.00000 326 3.3974 0.00000 327 3.4273 0.00000 328 3.4479 0.00000 329 3.5493 0.00000 330 3.5552 0.00000 331 3.6152 0.00000 332 3.6551 0.00000 333 3.6895 0.00000 334 3.7177 0.00000 335 3.7295 0.00000 336 3.7449 0.00000 337 3.7702 0.00000 338 3.7793 0.00000 339 3.7955 0.00000 340 3.8217 0.00000 341 3.8584 0.00000 342 3.8741 0.00000 343 3.9034 0.00000 344 3.9228 0.00000 345 3.9723 0.00000 346 4.0247 0.00000 347 4.0372 0.00000 348 4.0622 0.00000 349 4.1010 0.00000 350 4.1180 0.00000 351 4.1433 0.00000 352 4.1520 0.00000 -------------------------------------------------------------------------------------------------------- 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 -14.521 -1.100 -0.000 0.001 -0.001 -0.000 0.001 -0.001 -1.100 -1.332 -0.000 0.004 -0.002 -0.000 0.004 -0.002 -0.000 -0.000 -18.269 -0.000 -0.000 -17.969 -0.000 -0.000 0.001 0.004 -0.000 -18.272 0.006 -0.000 -17.973 0.006 -0.001 -0.002 -0.000 0.006 -18.266 -0.000 0.006 -17.966 -0.000 -0.000 -17.969 -0.000 -0.000 -17.667 -0.000 -0.000 0.001 0.004 -0.000 -17.973 0.006 -0.000 -17.671 0.006 -0.001 -0.002 -0.000 0.006 -17.966 -0.000 0.006 -17.664 -0.000 -0.000 -0.002 -0.000 -0.000 -0.002 -0.000 -0.000 -0.000 -0.000 0.002 -0.000 -0.000 0.002 -0.000 -0.000 -0.002 -0.001 0.000 0.003 0.001 0.000 0.003 0.001 0.005 0.001 -0.000 -0.001 0.002 -0.000 -0.001 0.002 0.001 0.000 0.000 0.000 -0.001 0.000 0.000 -0.001 total augmentation occupancy for first ion, spin component: 1 2.000 -0.008 0.000 0.049 -0.022 0.000 -0.049 0.022 0.000 0.000 0.002 -0.003 -0.001 -0.008 0.194 0.000 -0.232 0.087 0.000 0.197 -0.073 0.000 0.000 -0.006 0.007 0.002 0.000 0.000 3.051 0.000 0.000 -1.046 0.000 0.000 0.055 -0.032 0.000 0.000 0.000 0.049 -0.232 0.000 2.682 0.328 0.000 -0.723 -0.262 0.000 0.000 -0.047 0.010 0.004 -0.022 0.087 0.000 0.328 3.143 0.000 -0.262 -1.111 0.000 0.000 -0.011 -0.026 -0.027 0.000 0.000 -1.046 0.000 0.000 1.052 0.000 0.000 -0.047 0.025 0.000 0.000 0.000 -0.049 0.197 0.000 -0.723 -0.262 0.000 0.772 0.198 0.000 0.000 0.038 -0.007 -0.003 0.022 -0.073 0.000 -0.262 -1.111 0.000 0.198 1.090 0.000 0.000 0.009 0.020 0.026 0.000 0.000 0.055 0.000 0.000 -0.047 0.000 0.000 0.006 0.001 0.000 0.000 0.000 0.000 0.000 -0.032 0.000 0.000 0.025 0.000 0.000 0.001 0.004 0.000 0.000 0.000 0.002 -0.006 0.000 -0.047 -0.011 0.000 0.038 0.009 0.000 0.000 0.005 -0.002 -0.000 -0.003 0.007 0.000 0.010 -0.026 0.000 -0.007 0.020 0.000 0.000 -0.002 0.002 0.001 -0.001 0.002 0.000 0.004 -0.027 0.000 -0.003 0.026 0.000 0.000 -0.000 0.001 0.005 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130555 Edisp (eV): -9.54985 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127884.04592127021.13628************ -0.00000 -0.00000 672.26024 Hartree136859.01291136708.61273************ 0.00000 -0.00000 424.98835 E(xc) -2505.36030 -2509.26103 -2506.60930 -0.00000 -0.00000 2.06090 Local ************************255487.24825 0.00000 0.00000 -1052.35515 n-local -682.93441 -691.16465 -680.78716 0.00000 0.00000 -3.20849 augment 153.80236 169.65239 156.63340 -0.00000 0.00000 -2.37728 Kinetic 10147.59764 10369.58549 10190.29450 -0.00000 0.00000 -41.42011 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.64237 -11.28119 -8.36425 -0.00000 0.00000 0.44289 ------------------------------------------------------------------------------------- Total -5.17573 -6.61078 -3.42977 0.00000 0.00000 0.39136 in kB -2.15160 -2.74817 -1.42579 0.00000 0.00000 0.16269 external pressure = -2.11 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.015393 0.35063 2.12873 1.52185 -0.013849 -0.006823 -0.033444 0.35063 13.92687 1.52185 -0.013849 0.006823 -0.033444 4.49433 13.44594 9.35823 -0.031106 -0.017983 0.008064 4.49433 2.60966 9.35823 -0.031106 0.017983 0.008064 6.00222 14.07554 9.31681 0.032207 0.017624 -0.010610 6.00222 1.98006 9.31681 0.032207 -0.017624 -0.010610 9.36041 10.69363 9.24793 0.033598 -0.018684 -0.007506 9.36041 5.36197 9.24793 0.033598 0.018684 -0.007506 1.17278 9.91835 8.99362 -0.001394 0.003710 -0.023452 1.17278 6.13725 8.99362 -0.001394 -0.003710 -0.023452 7.14726 2.15654 1.82385 -0.005626 -0.010760 -0.019398 7.14726 13.89906 1.82385 -0.005626 0.010760 -0.019398 6.78465 3.70417 1.49207 -0.055726 -0.007930 -0.021177 6.78465 12.35143 1.49207 -0.055726 0.007930 -0.021177 5.75423 0.00000 3.86370 -0.008229 0.000000 -0.044575 0.40718 0.00000 11.97206 0.046309 0.000000 -0.081560 4.42584 0.00000 4.71164 -0.002811 0.000000 -0.027860 1.97275 0.00000 11.98805 -0.028835 0.000000 -0.016819 ----------------------------------------------------------------------------------- total drift: -0.086870 0.000000 0.105312 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3390908097 eV energy without entropy= -680.3390908097 energy(sigma->0) = -680.33909081 d Force = 0.1569850E-02[ 0.136E-02, 0.178E-02] d Energy = 0.1689126E-02-0.119E-03 d Force = 0.4748627E+01[ 0.475E+01, 0.475E+01] d Ewald = 0.4748627E+01 0.230E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1140194E-02 (-0.1417190E+00) number of electron 559.9999919 magnetization augmentation part 34.9463095 magnetization free energy = -0.670788140964E+03 energy without entropy= -0.670788140964E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2635226E-02 (-0.2885314E-02) number of electron 559.9999919 magnetization augmentation part 34.9477189 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1059 1.1059 free energy = -0.670790776190E+03 energy without entropy= -0.670790776190E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.1485250E-03 (-0.7901573E-04) number of electron 559.9999919 magnetization augmentation part 34.9469568 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 1.0273 1.9852 free energy = -0.670790627665E+03 energy without entropy= -0.670790627665E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 194( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1021653E-04 (-0.4918476E-04) number of electron 559.9999919 magnetization augmentation part 34.9469568 magnetization free energy = -0.670790637882E+03 energy without entropy= -0.670790637882E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1272 2 -39.8481 3 -39.5834 4 -39.5834 5 -39.9178 6 -40.5898 7 -40.5080 8 -40.5080 9 -44.2001 10 -44.2001 11 -42.3522 12 -42.3522 13 -42.3552 14 -42.3851 15 -42.3377 16 -42.3377 17 -99.0614 18 -99.0614 19 -98.7681 20 -98.7681 21 -97.1296 22 -97.1296 23 -97.1506 24 -97.1506 25 -98.2236 26 -98.3707 27 -98.2135 28 -98.2135 29 -98.0804 30 -97.5159 31 -98.1420 32 -98.1420 33 -78.3208 34 -78.3208 35 -78.5215 36 -78.5215 37 -78.5283 38 -78.5283 39 -78.6580 40 -78.6580 41 -78.3099 42 -78.3099 43 -78.4686 44 -78.4686 45 -78.9637 46 -78.9637 47 -78.2904 48 -78.2904 49 -79.3281 50 -80.2711 51 -80.2711 52 -78.9178 53 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-.415E-12 -.109E-10 -.669E+02 0.000E+00 -.138E+03 -.794E-01 0.686E-12 -.570E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.93642 8.02780 1.61032 -0.022739 0.000000 -0.002672 4.43246 8.02780 4.09991 -0.008920 0.000000 0.018334 5.60301 13.17784 4.53339 -0.000211 0.005571 -0.008923 5.60301 2.87776 4.53339 -0.000211 -0.005571 -0.008923 0.07080 0.00000 4.23408 -0.009732 0.000000 -0.013337 3.44754 0.00000 1.32551 -0.005320 0.000000 0.016101 2.88730 4.92773 2.19495 -0.004767 0.013675 0.010492 2.88730 11.12787 2.19495 -0.004767 -0.013675 0.010492 8.89173 12.20096 3.28187 0.016262 -0.034680 -0.055768 8.89173 3.85464 3.28187 0.016262 0.034680 -0.055768 1.39984 12.14975 7.96368 -0.042842 0.000089 -0.018864 1.39984 3.90585 7.96368 -0.042842 -0.000089 -0.018864 8.40920 0.00000 8.24592 0.008177 0.000000 -0.045597 3.48910 8.02780 8.01623 -0.009119 0.000000 0.026902 6.11307 11.83184 8.22000 0.013467 0.034459 0.015235 6.11307 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0.000000 -0.023326 1.96435 0.00000 11.99188 -0.025418 0.000000 -0.005550 ----------------------------------------------------------------------------------- total drift: -0.079004 0.000000 0.014374 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3405818116 eV energy without entropy= -680.3405818116 energy(sigma->0) = -680.34058181 d Force = 0.1108798E-02[-0.498E-03, 0.272E-02] d Energy = 0.1491002E-02-0.382E-03 d Force = 0.9515248E+01[ 0.953E+01, 0.950E+01] d Ewald = 0.9515258E+01-0.970E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1995137E-02 (-0.6037595E-01) number of electron 559.9999920 magnetization augmentation part 34.9472044 magnetization free energy = -0.670792622802E+03 energy without entropy= -0.670792622802E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1136257E-02 (-0.1203972E-02) number of electron 559.9999920 magnetization augmentation part 34.9474990 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9611 0.9611 free energy = -0.670793759059E+03 energy without entropy= -0.670793759059E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 195( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.3351555E-04 (-0.2438558E-04) number of electron 559.9999920 magnetization augmentation part 34.9474990 magnetization free energy = -0.670793725544E+03 energy without entropy= -0.670793725544E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1295 2 -39.8485 3 -39.5828 4 -39.5828 5 -39.9155 6 -40.5893 7 -40.5101 8 -40.5101 9 -44.2006 10 -44.2006 11 -42.3514 12 -42.3514 13 -42.3544 14 -42.3838 15 -42.3364 16 -42.3364 17 -99.0608 18 -99.0608 19 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-0.023417 1.17684 6.13709 8.99116 -0.003895 -0.008476 -0.023417 7.14468 2.15701 1.82383 -0.011099 -0.031119 -0.023914 7.14468 13.89859 1.82383 -0.011099 0.031119 -0.023914 6.77947 3.70502 1.49346 -0.033688 -0.030063 -0.002074 6.77947 12.35058 1.49346 -0.033688 0.030063 -0.002074 5.74967 0.00000 3.86381 0.001319 0.000000 -0.051466 0.39241 0.00000 11.96743 0.044936 0.000000 -0.061891 4.42122 0.00000 4.71063 0.020213 0.000000 -0.020078 1.95885 0.00000 11.99431 -0.020467 0.000000 0.002806 ----------------------------------------------------------------------------------- total drift: -0.046717 0.000000 0.003471 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3435550371 eV energy without entropy= -680.3435550371 energy(sigma->0) = -680.34355504 d Force = 0.2846050E-02[ 0.271E-02, 0.298E-02] d Energy = 0.2973226E-02-0.127E-03 d Force = 0.5288100E+01[ 0.530E+01, 0.528E+01] d Ewald = 0.5288098E+01 0.146E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002973 1 .order -0.002846 -0.002981 -0.002711 (g-gl).g = 0.400E-01 g.g = 0.359E-01 gl.gl = 0.204E-01 g(Force) = 0.359E-01 g(Stress)= 0.000E+00 ortho =-0.177E-02 gamma = 1.96629 trial = 0.09196 opt step = 0.36783 (harmonic = 1.01289) maximal distance =0.03195916 next E = -680.357001 (d E = -0.01642) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.3284650E-02 (-0.5375440E+00) number of electron 559.9999927 magnetization augmentation part 34.9477104 magnetization free energy = -0.670790474410E+03 energy without entropy= -0.670790474410E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.9700723E-02 (-0.1029375E-01) number of electron 559.9999927 magnetization augmentation part 34.9488751 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9678 0.9678 free energy = -0.670800175133E+03 energy without entropy= -0.670800175133E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.3353077E-03 (-0.2193203E-03) number of electron 559.9999927 magnetization augmentation part 34.9480665 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5243 1.0123 2.0363 free energy = -0.670799839825E+03 energy without entropy= -0.670799839825E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.5237797E-04 (-0.1948331E-03) number of electron 559.9999927 magnetization augmentation part 34.9482419 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3756 2.2627 0.9320 0.9320 free energy = -0.670799892203E+03 energy without entropy= -0.670799892203E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 196( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4727968E-05 (-0.3473451E-04) number of electron 559.9999927 magnetization augmentation part 34.9482419 magnetization free energy = -0.670799896931E+03 energy without entropy= -0.670799896931E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1374 2 -39.8510 3 -39.5788 4 -39.5788 5 -39.9083 6 -40.5898 7 -40.5204 8 -40.5204 9 -44.2017 10 -44.2017 11 -42.3454 12 -42.3454 13 -42.3532 14 -42.3795 15 -42.3227 16 -42.3227 17 -99.0500 18 -99.0500 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0.013648 -0.019882 1.18157 6.13683 8.98808 -0.003956 -0.013648 -0.019882 7.14157 2.15734 1.82361 -0.011761 -0.034770 -0.023156 7.14157 13.89826 1.82361 -0.011761 0.034770 -0.023156 6.77305 3.70584 1.49501 -0.001817 -0.058636 0.024468 6.77305 12.34976 1.49501 -0.001817 0.058636 0.024468 5.74435 0.00000 3.86344 -0.000966 0.000000 -0.016879 0.37562 0.00000 11.96130 -0.031264 0.000000 0.010382 4.41595 0.00000 4.70926 0.027860 0.000000 -0.009193 1.94236 0.00000 12.00160 -0.023482 0.000000 0.020527 ----------------------------------------------------------------------------------- total drift: -0.070983 0.000000 0.056679 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3494298901 eV energy without entropy= -680.3494298901 energy(sigma->0) = -680.34942989 d Force = 0.5752633E-02[ 0.337E-02, 0.813E-02] d Energy = 0.5874853E-02-0.122E-03 d Force = 0.1595839E+02[ 0.160E+02, 0.159E+02] d Ewald = 0.1595839E+02 0.635E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4043939E-01 (-0.2162189E+01) number of electron 559.9999965 magnetization augmentation part 34.9480280 magnetization free energy = -0.670759452810E+03 energy without entropy= -0.670759452810E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4033841E-01 (-0.4224749E-01) number of electron 559.9999965 magnetization augmentation part 34.9514716 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9531 0.9531 free energy = -0.670799791222E+03 energy without entropy= -0.670799791222E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.1560877E-02 (-0.8578735E-03) number of electron 559.9999965 magnetization augmentation part 34.9487228 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5346 1.0075 2.0616 free energy = -0.670798230344E+03 energy without entropy= -0.670798230344E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4905974E-04 (-0.8212738E-03) number of electron 559.9999965 magnetization augmentation part 34.9485719 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3691 2.2375 0.9349 0.9349 free energy = -0.670798279404E+03 energy without entropy= -0.670798279404E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.7829745E-05 (-0.1523755E-03) number of electron 559.9999965 magnetization augmentation part 34.9483038 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3456 2.4675 1.0579 1.0579 0.7989 free energy = -0.670798271574E+03 energy without entropy= -0.670798271574E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 197( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.1629202E-04 (-0.2982340E-04) number of electron 559.9999965 magnetization augmentation part 34.9483038 magnetization free energy = -0.670798287866E+03 energy without entropy= -0.670798287866E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 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9.35919 0.012866 -0.000395 -0.020047 6.00501 14.07825 9.30327 -0.054900 -0.052842 -0.050905 6.00501 1.97735 9.30327 -0.054900 0.052842 -0.050905 9.38650 10.69438 9.27424 0.015065 0.008621 0.035248 9.38650 5.36122 9.27424 0.015065 -0.008621 0.035248 1.19102 9.91928 8.98191 -0.004651 0.024348 -0.012411 1.19102 6.13632 8.98191 -0.004651 -0.024348 -0.012411 7.13535 2.15800 1.82318 -0.012954 -0.045021 -0.022032 7.13535 13.89760 1.82318 -0.012954 0.045021 -0.022032 6.76020 3.70748 1.49811 0.061568 -0.112242 0.075120 6.76020 12.34812 1.49811 0.061568 0.112242 0.075120 5.73370 0.00000 3.86271 -0.003245 0.000000 0.050479 0.34205 0.00000 11.94905 -0.168409 0.000000 0.146479 4.40542 0.00000 4.70652 0.045893 0.000000 0.011836 1.90937 0.00000 12.01618 -0.026625 0.000000 0.055184 ----------------------------------------------------------------------------------- total drift: -0.221048 0.000000 0.092979 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3474208368 eV energy without entropy= -680.3474208368 energy(sigma->0) = -680.34742084 d Force =-0.2462902E-02[-0.117E-01, 0.675E-02] d Energy =-0.2009053E-02-0.454E-03 d Force = 0.3234002E+02[ 0.326E+02, 0.321E+02] d Ewald = 0.3234020E+02-0.176E-03 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1226655E-01 (-0.8661558E+00) number of electron 559.9999938 magnetization augmentation part 34.9496223 magnetization free energy = -0.670786005029E+03 energy without entropy= -0.670786005029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1609316E-01 (-0.1713550E-01) number of electron 559.9999938 magnetization augmentation part 34.9497629 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9243 0.9243 free energy = -0.670802098191E+03 energy without entropy= -0.670802098191E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.7453846E-03 (-0.3509997E-03) number of electron 559.9999938 magnetization augmentation part 34.9487330 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5062 1.0084 2.0039 free energy = -0.670801352806E+03 energy without entropy= -0.670801352806E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.2674482E-04 (-0.3669360E-03) number of electron 559.9999938 magnetization augmentation part 34.9477731 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3507 2.2105 0.9208 0.9208 free energy = -0.670801326062E+03 energy without entropy= -0.670801326062E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 198( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.4914597E-05 (-0.6164581E-04) number of electron 559.9999938 magnetization augmentation part 34.9477731 magnetization free energy = -0.670801321147E+03 energy without entropy= -0.670801321147E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1493 2 -39.8533 3 -39.5724 4 -39.5724 5 -39.8997 6 -40.5906 7 -40.5322 8 -40.5322 9 -44.2034 10 -44.2034 11 -42.3382 12 -42.3382 13 -42.3503 14 -42.3734 15 -42.3081 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-0.015213 1.18503 6.13665 8.98582 -0.000854 -0.016878 -0.015213 7.13929 2.15758 1.82346 -0.012137 -0.040523 -0.022371 7.13929 13.89802 1.82346 -0.012137 0.040523 -0.022371 6.76834 3.70644 1.49615 0.021513 -0.079014 0.043570 6.76834 12.34916 1.49615 0.021513 0.079014 0.043570 5.74045 0.00000 3.86317 -0.001302 0.000000 0.008619 0.36333 0.00000 11.95681 -0.081241 0.000000 0.060999 4.41209 0.00000 4.70826 0.037048 0.000000 -0.000839 1.93027 0.00000 12.00694 -0.020860 0.000000 0.038380 ----------------------------------------------------------------------------------- total drift: -0.223207 0.000000 -0.011475 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3506792167 eV energy without entropy= -680.3506792167 energy(sigma->0) = -680.35067922 d Force = 0.3708888E-02[ 0.210E-04, 0.740E-02] d Energy = 0.3258380E-02 0.451E-03 d Force =-0.2056007E+02[-0.204E+02,-0.207E+02] d Ewald =-0.2056013E+02 0.593E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4709250E-02 (-0.1580869E+00) number of electron 559.9999950 magnetization augmentation part 34.9506199 magnetization free energy = -0.670806035312E+03 energy without entropy= -0.670806035312E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2977717E-02 (-0.3339132E-02) number of electron 559.9999950 magnetization augmentation part 34.9492839 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1081 1.1081 free energy = -0.670809013029E+03 energy without entropy= -0.670809013029E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.2306068E-03 (-0.8801129E-04) number of electron 559.9999950 magnetization augmentation part 34.9500039 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5442 1.0433 2.0451 free energy = -0.670808782422E+03 energy without entropy= -0.670808782422E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 199( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.1354237E-04 (-0.5690891E-04) number of electron 559.9999950 magnetization augmentation part 34.9500039 magnetization free energy = -0.670808768880E+03 energy without entropy= -0.670808768880E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1466 2 -39.8542 3 -39.5715 4 -39.5715 5 -39.8999 6 -40.5914 7 -40.5300 8 -40.5300 9 -44.2024 10 -44.2024 11 -42.3379 12 -42.3379 13 -42.3555 14 -42.3830 15 -42.3096 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0.014306 -0.008156 1.18733 6.13637 8.98417 0.003621 -0.014306 -0.008156 7.13766 2.15738 1.82315 -0.002632 0.004978 -0.009779 7.13766 13.89822 1.82315 -0.002632 -0.004978 -0.009779 6.76540 3.70613 1.49730 -0.000182 -0.049442 0.018519 6.76540 12.34947 1.49730 -0.000182 0.049442 0.018519 5.73783 0.00000 3.86307 -0.004087 0.000000 0.029781 0.35439 0.00000 11.95437 -0.037333 0.000000 0.033031 4.40985 0.00000 4.70758 0.009383 0.000000 0.001906 1.92202 0.00000 12.01085 -0.045300 0.000000 0.013858 ----------------------------------------------------------------------------------- total drift: -0.171569 0.000000 -0.001639 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3574010905 eV energy without entropy= -680.3574010905 energy(sigma->0) = -680.35740109 d Force = 0.6398278E-02[ 0.454E-02, 0.825E-02] d Energy = 0.6721874E-02-0.324E-03 d Force = 0.8081934E+01[ 0.809E+01, 0.808E+01] d Ewald = 0.8081907E+01 0.269E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.006722 1 .order -0.006398 -0.008252 -0.004545 (g-gl).g = 0.258E-01 g.g = 0.440E-01 gl.gl = 0.359E-01 g(Force) = 0.440E-01 g(Stress)= 0.000E+00 ortho =-0.599E-04 gamma = 0.71893 trial = 0.18755 opt step = 0.41745 (harmonic = 0.41745) maximal distance =0.02638395 next E = -680.359863 (d E = -0.00918) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.8290559E-04 (-0.2383390E+00) number of electron 559.9999967 magnetization augmentation part 34.9532716 magnetization free energy = -0.670808865328E+03 energy without entropy= -0.670808865328E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.4669638E-02 (-0.5174886E-02) number of electron 559.9999967 magnetization augmentation part 34.9514666 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1090 1.1090 free energy = -0.670813534966E+03 energy without entropy= -0.670813534966E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.2787512E-03 (-0.1326526E-03) number of electron 559.9999967 magnetization augmentation part 34.9523417 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5508 1.0355 2.0661 free energy = -0.670813256215E+03 energy without entropy= -0.670813256215E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 200( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1503598E-04 (-0.8785064E-04) number of electron 559.9999967 magnetization augmentation part 34.9523417 magnetization free energy = -0.670813271251E+03 energy without entropy= -0.670813271251E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1441 2 -39.8554 3 -39.5695 4 -39.5695 5 -39.8986 6 -40.5932 7 -40.5283 8 -40.5283 9 -44.2008 10 -44.2008 11 -42.3362 12 -42.3362 13 -42.3616 14 -42.3957 15 -42.3094 16 -42.3094 17 -99.0433 18 -99.0433 19 -98.7572 20 -98.7572 21 -97.1171 22 -97.1171 23 -97.1459 24 -97.1459 25 -98.2427 26 -98.3759 27 -98.2079 28 -98.2079 29 -98.0894 30 -97.5159 31 -98.1534 32 -98.1534 33 -78.2917 34 -78.2917 35 -78.4928 36 -78.4928 37 -78.4656 38 -78.4656 39 -78.6672 40 -78.6672 41 -78.3202 42 -78.3202 43 -78.4350 44 -78.4350 45 -78.9524 46 -78.9524 47 -78.2837 48 -78.2837 49 -79.3648 50 -80.2979 51 -80.2979 52 -78.9107 53 -78.9107 54 -79.0843 55 -79.0843 56 -80.0125 57 -80.0125 58 -76.9419 59 -76.9419 60 -76.9180 61 -76.9180 62 -76.8398 63 -76.8398 64 -77.0179 65 -77.0179 66 -77.1133 67 -77.1133 68 -76.8723 69 -76.8723 70 -76.1963 71 -76.1963 72 -76.2327 73 -76.2327 74 -78.5286 75 -78.6046 76 -78.0516 77 -80.2179 78 -80.2179 79 -78.1829 80 -78.1829 81 -78.4701 82 -78.4701 83 -80.3266 84 -80.3266 85 -79.5114 86 -77.9545 87 -43.4452 88 -43.1867 89 -43.3326 90 -43.3326 91 -43.5604 92 -43.5604 93 -42.7700 94 -42.7700 95 -42.4222 96 -42.4222 97 -42.5789 98 -42.5789 99 -42.9505 100 -42.9505 101 -43.6691 102 -43.6691 103 -42.6765 104 -42.6765 105 -42.3251 106 -42.5195 107 -42.3189 108 -40.9786 109 -42.5494 110 -42.3202 111 -43.2343 112 -43.2343 113 -43.3934 114 -43.3934 115 -41.7739 116 -41.7739 117 -41.4635 118 -41.4635 119 -42.0298 120 -42.0298 121 -41.4104 122 -41.4104 123 -43.6315 124 -43.6315 125 -43.7609 126 -43.7609 127 -42.8358 128 -41.7681 129 -43.4016 130 -42.0307 E-fermi : -2.6531 XC(G=0): -3.8837 alpha+bet : -3.0568 Fermi energy: -2.6531482237 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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300 2.2381 0.00000 301 2.3119 0.00000 302 2.3824 0.00000 303 2.4393 0.00000 304 2.4689 0.00000 305 2.5655 0.00000 306 2.6418 0.00000 307 2.6981 0.00000 308 2.7696 0.00000 309 2.7915 0.00000 310 2.8165 0.00000 311 2.8317 0.00000 312 2.8531 0.00000 313 2.8936 0.00000 314 2.9592 0.00000 315 3.0460 0.00000 316 3.0515 0.00000 317 3.1380 0.00000 318 3.1482 0.00000 319 3.1583 0.00000 320 3.1961 0.00000 321 3.2831 0.00000 322 3.2853 0.00000 323 3.3505 0.00000 324 3.3782 0.00000 325 3.4076 0.00000 326 3.4444 0.00000 327 3.4868 0.00000 328 3.4896 0.00000 329 3.5593 0.00000 330 3.5692 0.00000 331 3.6135 0.00000 332 3.6520 0.00000 333 3.6616 0.00000 334 3.6960 0.00000 335 3.7174 0.00000 336 3.7400 0.00000 337 3.7751 0.00000 338 3.7906 0.00000 339 3.8561 0.00000 340 3.8825 0.00000 341 3.9043 0.00000 342 3.9119 0.00000 343 3.9881 0.00000 344 4.0111 0.00000 345 4.0159 0.00000 346 4.0359 0.00000 347 4.0401 0.00000 348 4.0930 0.00000 349 4.0961 0.00000 350 4.1128 0.00000 351 4.1749 0.00000 352 4.1975 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2.00000 48 -22.7762 2.00000 49 -22.7718 2.00000 50 -22.4571 2.00000 51 -21.4184 2.00000 52 -21.4094 2.00000 53 -21.3762 2.00000 54 -21.3677 2.00000 55 -21.3384 2.00000 56 -21.3335 2.00000 57 -21.2917 2.00000 58 -21.2708 2.00000 59 -21.2662 2.00000 60 -21.2511 2.00000 61 -21.2506 2.00000 62 -21.2416 2.00000 63 -18.0258 2.00000 64 -17.9127 2.00000 65 -17.8409 2.00000 66 -17.8065 2.00000 67 -17.7953 2.00000 68 -17.7341 2.00000 69 -17.6802 2.00000 70 -17.3444 2.00000 71 -17.2863 2.00000 72 -17.1951 2.00000 73 -17.1530 2.00000 74 -16.8411 2.00000 75 -16.7994 2.00000 76 -16.7922 2.00000 77 -16.7638 2.00000 78 -16.7510 2.00000 79 -16.7420 2.00000 80 -16.6763 2.00000 81 -16.6749 2.00000 82 -16.5634 2.00000 83 -16.1414 2.00000 84 -16.1355 2.00000 85 -16.1221 2.00000 86 -16.0793 2.00000 87 -16.0613 2.00000 88 -16.0481 2.00000 89 -15.8731 2.00000 90 -15.8581 2.00000 91 -15.8372 2.00000 92 -15.8292 2.00000 93 -15.8164 2.00000 94 -15.8103 2.00000 95 -13.3816 2.00000 96 -13.2344 2.00000 97 -13.1773 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2.00000 146 -9.3628 2.00000 147 -9.2823 2.00000 148 -9.2595 2.00000 149 -9.0890 2.00000 150 -9.0325 2.00000 151 -8.9359 2.00000 152 -8.9006 2.00000 153 -8.8804 2.00000 154 -8.6605 2.00000 155 -8.4527 2.00000 156 -8.4105 2.00000 157 -8.3772 2.00000 158 -8.2441 2.00000 159 -8.1955 2.00000 160 -8.1431 2.00000 161 -7.9839 2.00000 162 -7.9757 2.00000 163 -7.9301 2.00000 164 -7.9115 2.00000 165 -7.8894 2.00000 166 -7.8182 2.00000 167 -7.7640 2.00000 168 -7.7520 2.00000 169 -7.7062 2.00000 170 -7.6150 2.00000 171 -7.5963 2.00000 172 -7.5538 2.00000 173 -7.5046 2.00000 174 -7.4725 2.00000 175 -7.4692 2.00000 176 -7.3999 2.00000 177 -7.3899 2.00000 178 -7.2730 2.00000 179 -7.2079 2.00000 180 -7.1955 2.00000 181 -7.1792 2.00000 182 -7.1584 2.00000 183 -7.1073 2.00000 184 -7.0801 2.00000 185 -7.0695 2.00000 186 -7.0204 2.00000 187 -7.0065 2.00000 188 -6.9479 2.00000 189 -6.9406 2.00000 190 -6.8990 2.00000 191 -6.8938 2.00000 192 -6.8126 2.00000 193 -6.8080 2.00000 194 -6.7297 2.00000 195 -6.7285 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2.00000 246 -5.1101 2.00000 247 -5.0938 2.00000 248 -5.0932 2.00000 249 -5.0611 2.00000 250 -5.0335 2.00000 251 -5.0223 2.00000 252 -4.9801 2.00000 253 -4.9788 2.00000 254 -4.9530 2.00000 255 -4.8927 2.00000 256 -4.8897 2.00000 257 -4.8747 2.00000 258 -4.8658 2.00000 259 -4.8141 2.00000 260 -4.8131 2.00000 261 -4.7995 2.00000 262 -4.7489 2.00000 263 -4.7470 2.00000 264 -4.7120 2.00000 265 -4.6913 2.00000 266 -4.5569 2.00000 267 -4.5070 2.00000 268 -4.3930 2.00000 269 -3.7730 2.00000 270 -3.6912 2.00000 271 -3.6039 2.00000 272 -3.5505 2.00000 273 -3.0914 2.00000 274 -3.0669 2.00000 275 -3.0359 2.00000 276 -3.0191 2.00000 277 -2.9914 2.00000 278 -2.9409 2.00000 279 -2.9386 2.00000 280 -2.9135 2.00000 281 -0.0889 0.00000 282 -0.0417 0.00000 283 0.5419 0.00000 284 0.7147 0.00000 285 0.7330 0.00000 286 0.9030 0.00000 287 0.9416 0.00000 288 1.2350 0.00000 289 1.5909 0.00000 290 1.7045 0.00000 291 1.7100 0.00000 292 1.7816 0.00000 293 1.8554 0.00000 294 1.8687 0.00000 295 1.9582 0.00000 296 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----------------------------------------------------------------------------------- total drift: -0.239435 0.000000 0.064337 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3610281024 eV energy without entropy= -680.3610281024 energy(sigma->0) = -680.36102810 d Force = 0.2897892E-02[ 0.225E-03, 0.557E-02] d Energy = 0.3627012E-02-0.729E-03 d Force = 0.9923359E+01[ 0.993E+01, 0.991E+01] d Ewald = 0.9923316E+01 0.433E-04 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3274820E-02 (-0.6823099E-01) number of electron 559.9999975 magnetization augmentation part 34.9533837 magnetization free energy = -0.670816531035E+03 energy without entropy= -0.670816531035E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1425852E-02 (-0.1651336E-02) number of electron 559.9999975 magnetization augmentation part 34.9530829 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1020 1.1020 free energy = -0.670817956887E+03 energy without entropy= -0.670817956887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1600069E-03 (-0.5105574E-04) number of electron 559.9999975 magnetization augmentation part 34.9529621 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5888 1.0095 2.1682 free energy = -0.670817796881E+03 energy without entropy= -0.670817796881E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 201( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.8543931E-05 (-0.3841553E-04) number of electron 559.9999975 magnetization augmentation part 34.9529621 magnetization free energy = -0.670817788337E+03 energy without entropy= -0.670817788337E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1425 2 -39.8540 3 -39.5746 4 -39.5746 5 -39.8943 6 -40.5943 7 -40.5285 8 -40.5285 9 -44.2008 10 -44.2008 11 -42.3421 12 -42.3421 13 -42.3610 14 -42.3963 15 -42.3203 16 -42.3203 17 -99.0474 18 -99.0474 19 -98.7634 20 -98.7634 21 -97.1143 22 -97.1143 23 -97.1454 24 -97.1454 25 -98.2422 26 -98.3801 27 -98.2087 28 -98.2087 29 -98.0865 30 -97.5131 31 -98.1537 32 -98.1537 33 -78.3045 34 -78.3045 35 -78.4954 36 -78.4954 37 -78.4882 38 -78.4882 39 -78.6609 40 -78.6609 41 -78.3112 42 -78.3112 43 -78.4426 44 -78.4426 45 -78.9488 46 -78.9488 47 -78.2889 48 -78.2889 49 -79.3648 50 -80.3010 51 -80.3010 52 -78.9096 53 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-.679E+02 0.000E+00 -.135E+03 -.573E-01 0.138E-11 0.392E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92685 8.02780 1.60871 -0.004389 0.000000 -0.010584 4.42686 8.02780 4.09843 0.007806 0.000000 0.032488 5.59858 13.17998 4.54216 0.008548 0.008957 -0.010798 5.59858 2.87562 4.54216 0.008548 -0.008957 -0.010798 0.05709 0.00000 4.22099 -0.005148 0.000000 -0.007606 3.44330 0.00000 1.32430 -0.009579 0.000000 0.010530 2.87817 4.93619 2.19568 0.015644 0.006606 0.008749 2.87817 11.11941 2.19568 0.015644 -0.006606 0.008749 8.88906 12.19731 3.27185 -0.042308 -0.000809 0.026444 8.88906 3.85829 3.27185 -0.042308 0.000809 0.026444 1.39960 12.16010 7.96340 -0.024488 -0.006469 -0.006099 1.39960 3.89550 7.96340 -0.024488 0.006469 -0.006099 8.40749 0.00000 8.24660 0.012581 0.000000 -0.081611 3.48177 8.02780 8.01799 0.045835 0.000000 0.034745 6.12138 11.82929 8.21643 0.022535 0.006764 0.025844 6.12138 4.22631 8.21643 0.022535 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-0.007956 1.36990 2.59544 2.58572 -0.010792 0.021109 -0.003379 1.36990 13.46016 2.58572 -0.010792 -0.021109 -0.003379 0.33772 2.13972 1.51346 -0.010471 0.018612 -0.026973 0.33772 13.91588 1.51346 -0.010471 -0.018612 -0.026973 4.49861 13.43566 9.35865 0.022081 0.004768 -0.022032 4.49861 2.61994 9.35865 0.022081 -0.004768 -0.022032 6.00455 14.07748 9.30199 0.010047 -0.010367 0.004738 6.00455 1.97812 9.30199 0.010047 0.010367 0.004738 9.38796 10.69443 9.27577 0.025246 0.004186 0.026139 9.38796 5.36117 9.27577 0.025246 -0.004186 0.026139 1.19157 9.91986 8.98123 0.015109 0.007454 0.004367 1.19157 6.13574 8.98123 0.015109 -0.007454 0.004367 7.13483 2.15767 1.82265 0.004630 0.027124 -0.001383 7.13483 13.89793 1.82265 0.004630 -0.027124 -0.001383 6.75980 3.70542 1.49922 -0.017414 -0.017452 -0.005932 6.75980 12.35018 1.49922 -0.017414 0.017452 -0.005932 5.73306 0.00000 3.86350 0.006235 0.000000 0.023878 0.33852 0.00000 11.94996 0.037963 0.000000 -0.027165 4.40557 0.00000 4.70641 -0.006407 0.000000 0.007322 1.90639 0.00000 12.01773 -0.072367 0.000000 -0.021848 ----------------------------------------------------------------------------------- total drift: -0.229292 0.000000 0.079814 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3651560886 eV energy without entropy= -680.3651560886 energy(sigma->0) = -680.36515609 d Force = 0.3733247E-02[ 0.238E-02, 0.509E-02] d Energy = 0.4127986E-02-0.395E-03 d Force = 0.6673596E+01[ 0.667E+01, 0.668E+01] d Ewald = 0.6673596E+01 0.929E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.004128 1 .order -0.003733 -0.005088 -0.002379 (g-gl).g = 0.201E-01 g.g = 0.213E-01 gl.gl = 0.440E-01 g(Force) = 0.213E-01 g(Stress)= 0.000E+00 ortho = 0.979E-03 gamma = 0.45695 trial = 0.23353 opt step = 0.43856 (harmonic = 0.43856) maximal distance =0.01263923 next E = -680.365805 (d E = -0.00478) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5843540E-03 (-0.5265468E-01) number of electron 559.9999983 magnetization augmentation part 34.9539967 magnetization free energy = -0.670818381235E+03 energy without entropy= -0.670818381235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.1089791E-02 (-0.1276027E-02) number of electron 559.9999983 magnetization augmentation part 34.9537795 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1099 1.1099 free energy = -0.670819471025E+03 energy without entropy= -0.670819471025E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1396005E-03 (-0.3910757E-04) number of electron 559.9999983 magnetization augmentation part 34.9536735 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5922 1.0069 2.1775 free energy = -0.670819331425E+03 energy without entropy= -0.670819331425E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 202( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1631225E-04 (-0.3084766E-04) number of electron 559.9999983 magnetization augmentation part 34.9536735 magnetization free energy = -0.670819315112E+03 energy without entropy= -0.670819315112E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1421 2 -39.8529 3 -39.5810 4 -39.5810 5 -39.8900 6 -40.5949 7 -40.5298 8 -40.5298 9 -44.2017 10 -44.2017 11 -42.3486 12 -42.3486 13 -42.3606 14 -42.3954 15 -42.3319 16 -42.3319 17 -99.0526 18 -99.0526 19 -98.7692 20 -98.7692 21 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8.98042 0.019476 0.002791 0.007862 1.19282 6.13548 8.98042 0.019476 -0.002791 0.007862 7.13411 2.15815 1.82254 0.001229 -0.000615 -0.006027 7.13411 13.89745 1.82254 0.001229 0.000615 -0.006027 6.75807 3.70513 1.49967 -0.009031 -0.021364 0.000493 6.75807 12.35047 1.49967 -0.009031 0.021364 0.000493 5.73168 0.00000 3.86399 0.018183 0.000000 -0.002289 0.33420 0.00000 11.94871 0.058804 0.000000 -0.047982 4.40423 0.00000 4.70612 0.006968 0.000000 0.009987 1.90155 0.00000 12.01956 -0.073600 0.000000 -0.030822 ----------------------------------------------------------------------------------- total drift: -0.212261 -0.000000 0.058790 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3663434872 eV energy without entropy= -680.3663434872 energy(sigma->0) = -680.36634349 d Force = 0.9744746E-03[-0.139E-03, 0.209E-02] d Energy = 0.1187399E-02-0.213E-03 d Force = 0.5853065E+01[ 0.585E+01, 0.586E+01] d Ewald = 0.5853063E+01 0.152E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.3113878E-02 (-0.7336576E-01) number of electron 559.9999994 magnetization augmentation part 34.9541922 magnetization free energy = -0.670822445302E+03 energy without entropy= -0.670822445302E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1356070E-02 (-0.1604062E-02) number of electron 559.9999994 magnetization augmentation part 34.9539468 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9721 0.9721 free energy = -0.670823801373E+03 energy without entropy= -0.670823801373E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 203( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.9672217E-04 (-0.4811352E-04) number of electron 559.9999994 magnetization augmentation part 34.9539468 magnetization free energy = -0.670823704651E+03 energy without entropy= -0.670823704651E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1405 2 -39.8519 3 -39.5812 4 -39.5812 5 -39.8876 6 -40.5938 7 -40.5299 8 -40.5299 9 -44.2023 10 -44.2023 11 -42.3509 12 -42.3509 13 -42.3605 14 -42.3930 15 -42.3304 16 -42.3304 17 -99.0529 18 -99.0529 19 -98.7664 20 -98.7664 21 -97.1162 22 -97.1162 23 -97.1469 24 -97.1469 25 -98.2424 26 -98.3860 27 -98.2077 28 -98.2077 29 -98.0825 30 -97.5074 31 -98.1569 32 -98.1569 33 -78.3041 34 -78.3041 35 -78.5088 36 -78.5088 37 -78.5066 38 -78.5066 39 -78.6612 40 -78.6612 41 -78.3002 42 -78.3002 43 -78.4565 44 -78.4565 45 -78.9402 46 -78.9402 47 -78.2994 48 -78.2994 49 -79.3603 50 -80.3042 51 -80.3042 52 -78.9067 53 -78.9067 54 -79.0809 55 -79.0809 56 -80.0112 57 -80.0112 58 -76.9523 59 -76.9523 60 -76.9243 61 -76.9243 62 -76.8335 63 -76.8335 64 -77.0126 65 -77.0126 66 -77.1267 67 -77.1267 68 -76.8658 69 -76.8658 70 -76.1947 71 -76.1947 72 -76.2201 73 -76.2201 74 -78.5475 75 -78.6151 76 -78.0421 77 -80.2170 78 -80.2170 79 -78.1925 80 -78.1925 81 -78.4839 82 -78.4839 83 -80.3308 84 -80.3308 85 -79.5191 86 -77.9503 87 -43.4564 88 -43.1780 89 -43.3306 90 -43.3306 91 -43.5501 92 -43.5501 93 -42.7805 94 -42.7805 95 -42.4004 96 -42.4004 97 -42.5878 98 -42.5878 99 -42.9411 100 -42.9411 101 -43.6673 102 -43.6673 103 -42.6723 104 -42.6723 105 -42.3553 106 -42.5302 107 -42.3210 108 -40.9742 109 -42.5600 110 -42.3124 111 -43.2289 112 -43.2289 113 -43.4032 114 -43.4032 115 -41.7992 116 -41.7992 117 -41.4766 118 -41.4766 119 -42.0379 120 -42.0379 121 -41.4168 122 -41.4168 123 -43.6587 124 -43.6587 125 -43.7555 126 -43.7555 127 -42.8609 128 -41.7653 129 -43.4019 130 -42.0236 E-fermi : -2.6578 XC(G=0): -3.8850 alpha+bet : -3.0568 Fermi energy: -2.6577522751 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.6453 2.00000 102 -12.5458 2.00000 103 -12.4007 2.00000 104 -12.3533 2.00000 105 -12.2415 2.00000 106 -12.2407 2.00000 107 -12.1565 2.00000 108 -11.9796 2.00000 109 -11.8788 2.00000 110 -11.8677 2.00000 111 -11.7177 2.00000 112 -11.6272 2.00000 113 -11.6216 2.00000 114 -11.5930 2.00000 115 -11.5331 2.00000 116 -11.3686 2.00000 117 -11.3089 2.00000 118 -11.1986 2.00000 119 -11.0658 2.00000 120 -11.0098 2.00000 121 -10.9743 2.00000 122 -10.9707 2.00000 123 -10.8844 2.00000 124 -10.8276 2.00000 125 -10.7407 2.00000 126 -10.7309 2.00000 127 -10.6961 2.00000 128 -10.6658 2.00000 129 -10.6013 2.00000 130 -10.5968 2.00000 131 -10.4922 2.00000 132 -10.4173 2.00000 133 -10.3911 2.00000 134 -10.2297 2.00000 135 -10.2012 2.00000 136 -10.1009 2.00000 137 -10.0885 2.00000 138 -10.0721 2.00000 139 -9.9808 2.00000 140 -9.9723 2.00000 141 -9.6820 2.00000 142 -9.6434 2.00000 143 -9.4949 2.00000 144 -9.4303 2.00000 145 -9.3603 2.00000 146 -9.3596 2.00000 147 -9.3550 2.00000 148 -9.2589 2.00000 149 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300 2.2357 0.00000 301 2.3115 0.00000 302 2.3860 0.00000 303 2.4353 0.00000 304 2.4659 0.00000 305 2.5597 0.00000 306 2.6402 0.00000 307 2.6971 0.00000 308 2.7658 0.00000 309 2.7930 0.00000 310 2.8135 0.00000 311 2.8302 0.00000 312 2.8516 0.00000 313 2.8935 0.00000 314 2.9564 0.00000 315 3.0371 0.00000 316 3.0510 0.00000 317 3.1354 0.00000 318 3.1481 0.00000 319 3.1509 0.00000 320 3.1889 0.00000 321 3.2741 0.00000 322 3.2817 0.00000 323 3.3385 0.00000 324 3.3693 0.00000 325 3.3986 0.00000 326 3.4350 0.00000 327 3.4785 0.00000 328 3.4852 0.00000 329 3.5585 0.00000 330 3.5589 0.00000 331 3.6090 0.00000 332 3.6489 0.00000 333 3.6584 0.00000 334 3.6934 0.00000 335 3.7146 0.00000 336 3.7231 0.00000 337 3.7687 0.00000 338 3.7835 0.00000 339 3.8556 0.00000 340 3.8831 0.00000 341 3.8979 0.00000 342 3.9118 0.00000 343 3.9822 0.00000 344 4.0075 0.00000 345 4.0085 0.00000 346 4.0359 0.00000 347 4.0408 0.00000 348 4.0844 0.00000 349 4.0966 0.00000 350 4.1173 0.00000 351 4.1758 0.00000 352 4.1911 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8405 2.00000 2 -33.3084 2.00000 3 -33.2521 2.00000 4 -33.2520 2.00000 5 -32.6050 2.00000 6 -32.5798 2.00000 7 -32.3243 2.00000 8 -32.3239 2.00000 9 -27.4698 2.00000 10 -27.4626 2.00000 11 -27.1128 2.00000 12 -27.1060 2.00000 13 -25.5179 2.00000 14 -25.5114 2.00000 15 -25.4830 2.00000 16 -25.4778 2.00000 17 -24.9871 2.00000 18 -24.9849 2.00000 19 -24.7938 2.00000 20 -24.7911 2.00000 21 -24.7514 2.00000 22 -24.7495 2.00000 23 -24.5305 2.00000 24 -24.5287 2.00000 25 -24.1955 2.00000 26 -24.0836 2.00000 27 -23.7646 2.00000 28 -23.7520 2.00000 29 -23.7210 2.00000 30 -23.6948 2.00000 31 -23.3717 2.00000 32 -23.3294 2.00000 33 -23.3191 2.00000 34 -23.2704 2.00000 35 -23.2689 2.00000 36 -23.2630 2.00000 37 -23.1570 2.00000 38 -23.1413 2.00000 39 -23.0454 2.00000 40 -23.0411 2.00000 41 -23.0258 2.00000 42 -22.9789 2.00000 43 -22.9331 2.00000 44 -22.9178 2.00000 45 -22.8627 2.00000 46 -22.8020 2.00000 47 -22.7978 2.00000 48 -22.7834 2.00000 49 -22.7779 2.00000 50 -22.4522 2.00000 51 -21.4248 2.00000 52 -21.4131 2.00000 53 -21.3829 2.00000 54 -21.3745 2.00000 55 -21.3434 2.00000 56 -21.3373 2.00000 57 -21.3042 2.00000 58 -21.2893 2.00000 59 -21.2868 2.00000 60 -21.2660 2.00000 61 -21.2610 2.00000 62 -21.2470 2.00000 63 -18.0340 2.00000 64 -17.9131 2.00000 65 -17.8412 2.00000 66 -17.8084 2.00000 67 -17.7974 2.00000 68 -17.7340 2.00000 69 -17.6743 2.00000 70 -17.3426 2.00000 71 -17.2828 2.00000 72 -17.1917 2.00000 73 -17.1457 2.00000 74 -16.8416 2.00000 75 -16.8002 2.00000 76 -16.7937 2.00000 77 -16.7653 2.00000 78 -16.7528 2.00000 79 -16.7433 2.00000 80 -16.6781 2.00000 81 -16.6768 2.00000 82 -16.5630 2.00000 83 -16.1313 2.00000 84 -16.1249 2.00000 85 -16.1189 2.00000 86 -16.0761 2.00000 87 -16.0585 2.00000 88 -16.0375 2.00000 89 -15.8842 2.00000 90 -15.8694 2.00000 91 -15.8493 2.00000 92 -15.8410 2.00000 93 -15.8277 2.00000 94 -15.8213 2.00000 95 -13.3914 2.00000 96 -13.2396 2.00000 97 -13.1817 2.00000 98 -13.1260 2.00000 99 -13.0584 2.00000 100 -12.9359 2.00000 101 -12.6419 2.00000 102 -12.5463 2.00000 103 -12.3975 2.00000 104 -12.3503 2.00000 105 -12.2417 2.00000 106 -12.2395 2.00000 107 -12.1554 2.00000 108 -11.9775 2.00000 109 -11.8928 2.00000 110 -11.8911 2.00000 111 -11.7334 2.00000 112 -11.6264 2.00000 113 -11.6079 2.00000 114 -11.5238 2.00000 115 -11.5162 2.00000 116 -11.3681 2.00000 117 -11.3194 2.00000 118 -11.2158 2.00000 119 -11.0712 2.00000 120 -11.0381 2.00000 121 -10.9103 2.00000 122 -10.9027 2.00000 123 -10.8851 2.00000 124 -10.8278 2.00000 125 -10.8248 2.00000 126 -10.8165 2.00000 127 -10.7468 2.00000 128 -10.6593 2.00000 129 -10.5920 2.00000 130 -10.5655 2.00000 131 -10.4280 2.00000 132 -10.4245 2.00000 133 -10.3701 2.00000 134 -10.1985 2.00000 135 -10.1832 2.00000 136 -10.1032 2.00000 137 -10.0963 2.00000 138 -10.0769 2.00000 139 -9.9956 2.00000 140 -9.9671 2.00000 141 -9.7011 2.00000 142 -9.6647 2.00000 143 -9.5083 2.00000 144 -9.4338 2.00000 145 -9.3972 2.00000 146 -9.3611 2.00000 147 -9.2850 2.00000 148 -9.2594 2.00000 149 -9.0899 2.00000 150 -9.0361 2.00000 151 -8.9405 2.00000 152 -8.9067 2.00000 153 -8.8835 2.00000 154 -8.6531 2.00000 155 -8.4593 2.00000 156 -8.4136 2.00000 157 -8.3730 2.00000 158 -8.2666 2.00000 159 -8.2023 2.00000 160 -8.1411 2.00000 161 -7.9898 2.00000 162 -7.9843 2.00000 163 -7.9344 2.00000 164 -7.9156 2.00000 165 -7.8954 2.00000 166 -7.8195 2.00000 167 -7.7639 2.00000 168 -7.7515 2.00000 169 -7.7101 2.00000 170 -7.6241 2.00000 171 -7.6078 2.00000 172 -7.5566 2.00000 173 -7.5068 2.00000 174 -7.4721 2.00000 175 -7.4702 2.00000 176 -7.4037 2.00000 177 -7.3933 2.00000 178 -7.2769 2.00000 179 -7.2143 2.00000 180 -7.1987 2.00000 181 -7.1803 2.00000 182 -7.1648 2.00000 183 -7.1098 2.00000 184 -7.0800 2.00000 185 -7.0728 2.00000 186 -7.0308 2.00000 187 -7.0118 2.00000 188 -6.9457 2.00000 189 -6.9401 2.00000 190 -6.9024 2.00000 191 -6.8971 2.00000 192 -6.8153 2.00000 193 -6.8122 2.00000 194 -6.7338 2.00000 195 -6.7326 2.00000 196 -6.7170 2.00000 197 -6.6520 2.00000 198 -6.5603 2.00000 199 -6.4859 2.00000 200 -6.3828 2.00000 201 -6.3307 2.00000 202 -6.3171 2.00000 203 -6.2646 2.00000 204 -6.2446 2.00000 205 -6.2140 2.00000 206 -6.1634 2.00000 207 -6.1261 2.00000 208 -6.1130 2.00000 209 -6.0867 2.00000 210 -6.0790 2.00000 211 -6.0512 2.00000 212 -6.0451 2.00000 213 -6.0247 2.00000 214 -6.0210 2.00000 215 -6.0002 2.00000 216 -5.9985 2.00000 217 -5.9815 2.00000 218 -5.9727 2.00000 219 -5.9710 2.00000 220 -5.9199 2.00000 221 -5.8869 2.00000 222 -5.8509 2.00000 223 -5.8445 2.00000 224 -5.8315 2.00000 225 -5.7983 2.00000 226 -5.7799 2.00000 227 -5.7766 2.00000 228 -5.7642 2.00000 229 -5.7636 2.00000 230 -5.7054 2.00000 231 -5.6770 2.00000 232 -5.6451 2.00000 233 -5.6020 2.00000 234 -5.4785 2.00000 235 -5.4638 2.00000 236 -5.4435 2.00000 237 -5.3521 2.00000 238 -5.3269 2.00000 239 -5.2587 2.00000 240 -5.2576 2.00000 241 -5.1691 2.00000 242 -5.1534 2.00000 243 -5.1459 2.00000 244 -5.1407 2.00000 245 -5.1286 2.00000 246 -5.1063 2.00000 247 -5.0994 2.00000 248 -5.0926 2.00000 249 -5.0716 2.00000 250 -5.0445 2.00000 251 -5.0292 2.00000 252 -5.0006 2.00000 253 -4.9880 2.00000 254 -4.9627 2.00000 255 -4.8977 2.00000 256 -4.8956 2.00000 257 -4.8882 2.00000 258 -4.8727 2.00000 259 -4.8256 2.00000 260 -4.8161 2.00000 261 -4.8038 2.00000 262 -4.7585 2.00000 263 -4.7535 2.00000 264 -4.7147 2.00000 265 -4.6946 2.00000 266 -4.5682 2.00000 267 -4.5030 2.00000 268 -4.3873 2.00000 269 -3.7769 2.00000 270 -3.6851 2.00000 271 -3.6091 2.00000 272 -3.5443 2.00000 273 -3.0868 2.00000 274 -3.0623 2.00000 275 -3.0287 2.00000 276 -3.0159 2.00000 277 -2.9862 2.00000 278 -2.9379 2.00000 279 -2.9351 2.00000 280 -2.9102 2.00000 281 -0.0870 0.00000 282 -0.0426 0.00000 283 0.5410 0.00000 284 0.7145 0.00000 285 0.7349 0.00000 286 0.9040 0.00000 287 0.9408 0.00000 288 1.2348 0.00000 289 1.5890 0.00000 290 1.7035 0.00000 291 1.7097 0.00000 292 1.7803 0.00000 293 1.8544 0.00000 294 1.8677 0.00000 295 1.9566 0.00000 296 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----------------------------------------------------------------------------------- 7.92509 8.02780 1.60811 -0.000525 0.000000 -0.010346 4.42629 8.02780 4.09945 0.007893 0.000000 0.033481 5.59824 13.18065 4.54318 0.008350 0.009051 -0.012321 5.59824 2.87495 4.54318 0.008350 -0.009051 -0.012321 0.05466 0.00000 4.21867 -0.008389 0.000000 -0.004920 3.44232 0.00000 1.32456 -0.010068 0.000000 0.009137 2.87732 4.93776 2.19616 0.017194 0.004129 0.006302 2.87732 11.11784 2.19616 0.017194 -0.004129 0.006302 8.88710 12.19662 3.27112 -0.024658 0.016714 0.027461 8.88710 3.85898 3.27112 -0.024658 -0.016714 0.027461 1.39853 12.16131 7.96288 -0.013817 0.000221 0.014039 1.39853 3.89429 7.96288 -0.013817 -0.000221 0.014039 8.40778 0.00000 8.24330 0.014283 0.000000 -0.055615 3.48253 8.02780 8.01963 0.024627 0.000000 0.009720 6.12352 11.82934 8.21669 0.012290 -0.007641 0.029573 6.12352 4.22626 8.21669 0.012290 0.007641 0.029573 8.52160 13.36642 6.15399 0.080240 0.050849 -0.033336 8.52160 2.68918 6.15399 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-0.008808 -0.007039 0.33543 2.14162 1.51101 -0.005838 -0.005659 -0.029630 0.33543 13.91398 1.51101 -0.005838 0.005659 -0.029630 4.50000 13.43441 9.35781 -0.008056 -0.000543 0.004375 4.50000 2.62119 9.35781 -0.008056 0.000543 0.004375 6.00501 14.07719 9.29984 0.019007 -0.002701 0.017746 6.00501 1.97841 9.29984 0.019007 0.002701 0.017746 9.39262 10.69468 9.28061 0.037702 -0.001922 0.008930 9.39262 5.36092 9.28061 0.037702 0.001922 0.008930 1.19456 9.92046 8.97956 0.015873 0.002010 0.002621 1.19456 6.13514 8.97956 0.015873 -0.002010 0.002621 7.13327 2.15870 1.82233 -0.000677 -0.030788 -0.009598 7.13327 13.89690 1.82233 -0.000677 0.030788 -0.009598 6.75589 3.70451 1.50020 0.001575 -0.022835 0.007146 6.75589 12.35109 1.50020 0.001575 0.022835 0.007146 5.73029 0.00000 3.86454 0.023691 0.000000 -0.013095 0.32987 0.00000 11.94660 0.020456 0.000000 -0.029603 4.40273 0.00000 4.70591 0.007373 0.000000 0.011010 1.89484 0.00000 12.02132 -0.033097 0.000000 -0.014063 ----------------------------------------------------------------------------------- total drift: -0.292797 0.000000 0.055300 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3699426955 eV energy without entropy= -680.3699426955 energy(sigma->0) = -680.36994270 d Force = 0.3414268E-02[ 0.244E-02, 0.439E-02] d Energy = 0.3599208E-02-0.185E-03 d Force = 0.6793542E+01[ 0.680E+01, 0.679E+01] d Ewald = 0.6793544E+01-0.266E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003599 1 .order -0.003414 -0.004386 -0.002443 (g-gl).g = 0.189E-01 g.g = 0.166E-01 gl.gl = 0.213E-01 g(Force) = 0.166E-01 g(Stress)= 0.000E+00 ortho =-0.680E-03 gamma = 0.88394 trial = 0.27454 opt step = 0.61969 (harmonic = 0.61969) maximal distance =0.01589182 next E = -680.371293 (d E = -0.00495) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.6138375E-03 (-0.1141617E+00) number of electron 560.0000008 magnetization augmentation part 34.9540552 magnetization free energy = -0.670824415210E+03 energy without entropy= -0.670824415210E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1910947E-02 (-0.2374343E-02) number of electron 560.0000008 magnetization augmentation part 34.9538986 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0158 1.0158 free energy = -0.670826326157E+03 energy without entropy= -0.670826326157E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.1386511E-03 (-0.7879425E-04) number of electron 560.0000008 magnetization augmentation part 34.9533608 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3630 0.9864 1.7396 free energy = -0.670826187506E+03 energy without entropy= -0.670826187506E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 204( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.3400397E-05 (-0.4181565E-04) number of electron 560.0000008 magnetization augmentation part 34.9533608 magnetization free energy = -0.670826184106E+03 energy without entropy= -0.670826184106E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1353 2 -39.8485 3 -39.5788 4 -39.5788 5 -39.8811 6 -40.5905 7 -40.5299 8 -40.5299 9 -44.2034 10 -44.2034 11 -42.3560 12 -42.3560 13 -42.3574 14 -42.3860 15 -42.3245 16 -42.3245 17 -99.0540 18 -99.0540 19 -98.7635 20 -98.7635 21 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0.000551 -0.004683 1.19674 6.13471 8.97848 0.010284 -0.000551 -0.004683 7.13221 2.15940 1.82206 -0.004615 -0.071332 -0.014727 7.13221 13.89620 1.82206 -0.004615 0.071332 -0.014727 6.75315 3.70373 1.50088 0.013631 -0.025074 0.015517 6.75315 12.35187 1.50088 0.013631 0.025074 0.015517 5.72855 0.00000 3.86523 0.028292 0.000000 -0.025661 0.32443 0.00000 11.94395 -0.039086 0.000000 -0.003861 4.40084 0.00000 4.70564 0.004511 0.000000 0.012917 1.88640 0.00000 12.02353 0.008924 0.000000 0.008095 ----------------------------------------------------------------------------------- total drift: -0.207698 0.000000 0.087387 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3714318057 eV energy without entropy= -680.3714318057 energy(sigma->0) = -680.37143181 d Force = 0.1299110E-02[-0.473E-03, 0.307E-02] d Energy = 0.1489110E-02-0.190E-03 d Force = 0.8561542E+01[ 0.857E+01, 0.855E+01] d Ewald = 0.8561549E+01-0.651E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2010381E-02 (-0.9797617E-01) number of electron 560.0000020 magnetization augmentation part 34.9503567 magnetization free energy = -0.670828197887E+03 energy without entropy= -0.670828197887E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1947553E-02 (-0.2261431E-02) number of electron 560.0000020 magnetization augmentation part 34.9522231 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0209 1.0209 free energy = -0.670830145440E+03 energy without entropy= -0.670830145440E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1534008E-03 (-0.6572529E-04) number of electron 560.0000020 magnetization augmentation part 34.9514268 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4643 1.0068 1.9219 free energy = -0.670829992040E+03 energy without entropy= -0.670829992040E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 205( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5076588E-05 (-0.4446999E-04) number of electron 560.0000020 magnetization augmentation part 34.9514268 magnetization free energy = -0.670829997116E+03 energy without entropy= -0.670829997116E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1284 2 -39.8461 3 -39.5777 4 -39.5777 5 -39.8816 6 -40.5892 7 -40.5272 8 -40.5272 9 -44.2042 10 -44.2042 11 -42.3580 12 -42.3580 13 -42.3623 14 -42.3869 15 -42.3243 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0.001651 -0.011293 1.19868 6.13435 8.97752 0.002031 -0.001651 -0.011293 7.13127 2.15909 1.82166 0.007216 -0.027206 0.000690 7.13127 13.89651 1.82166 0.007216 0.027206 0.000690 6.75105 3.70277 1.50163 -0.002385 0.002579 -0.002391 6.75105 12.35283 1.50163 -0.002385 -0.002579 -0.002391 5.72746 0.00000 3.86548 0.014000 0.000000 0.008196 0.31942 0.00000 11.94171 -0.056801 0.000000 -0.004860 4.39933 0.00000 4.70557 -0.019238 0.000000 0.013032 1.87953 0.00000 12.02546 0.023267 0.000000 0.006953 ----------------------------------------------------------------------------------- total drift: -0.118565 0.000000 0.038142 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3749264345 eV energy without entropy= -680.3749264345 energy(sigma->0) = -680.37492643 d Force = 0.3200121E-02[ 0.177E-02, 0.463E-02] d Energy = 0.3494629E-02-0.295E-03 d Force = 0.8194868E+01[ 0.820E+01, 0.819E+01] d Ewald = 0.8194868E+01-0.791E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.003495 1 .order -0.003200 -0.004626 -0.001774 (g-gl).g = 0.182E-01 g.g = 0.192E-01 gl.gl = 0.166E-01 g(Force) = 0.192E-01 g(Stress)= 0.000E+00 ortho =-0.137E-02 gamma = 1.09682 trial = 0.26078 opt step = 0.42305 (harmonic = 0.42305) maximal distance =0.01217111 next E = -680.375184 (d E = -0.00375) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.2932143E-03 (-0.3808642E-01) number of electron 560.0000028 magnetization augmentation part 34.9494775 magnetization free energy = -0.670830285254E+03 energy without entropy= -0.670830285254E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.7704555E-03 (-0.9019370E-03) number of electron 560.0000028 magnetization augmentation part 34.9506835 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0223 1.0223 free energy = -0.670831055709E+03 energy without entropy= -0.670831055709E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 206( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.6159335E-04 (-0.2711580E-04) number of electron 560.0000028 magnetization augmentation part 34.9506835 magnetization free energy = -0.670830994116E+03 energy without entropy= -0.670830994116E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1246 2 -39.8446 3 -39.5773 4 -39.5773 5 -39.8829 6 -40.5891 7 -40.5252 8 -40.5252 9 -44.2043 10 -44.2043 11 -42.3590 12 -42.3590 13 -42.3658 14 -42.3882 15 -42.3248 16 -42.3248 17 -99.0558 18 -99.0558 19 -98.7545 20 -98.7545 21 -97.1220 22 -97.1220 23 -97.1555 24 -97.1555 25 -98.2341 26 -98.3798 27 -98.1975 28 -98.1975 29 -98.0843 30 -97.4959 31 -98.1561 32 -98.1561 33 -78.2820 34 -78.2820 35 -78.5192 36 -78.5192 37 -78.4832 38 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0.312E-02 -.341E-14 -.190E-02 ----------------------------------------------------------------------------------------------- 0.679E+02 0.344E-10 0.129E+03 -.810E-12 -.409E-12 0.233E-11 -.683E+02 0.000E+00 -.130E+03 0.237E+00 0.218E-11 0.349E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92221 8.02780 1.60669 0.001902 0.000000 -0.015723 4.42567 8.02780 4.10229 0.010159 0.000000 0.021024 5.59797 13.18210 4.54437 0.003124 0.005634 -0.004059 5.59797 2.87350 4.54437 0.003124 -0.005634 -0.004059 0.05044 0.00000 4.21480 -0.004568 0.000000 -0.003715 3.44031 0.00000 1.32536 -0.014313 0.000000 0.011998 2.87659 4.94040 2.19717 0.015266 -0.001887 0.007704 2.87659 11.11520 2.19717 0.015266 0.001887 0.007704 8.88313 12.19623 3.27103 0.011623 0.016832 0.019472 8.88313 3.85937 3.27103 0.011623 -0.016832 0.019472 1.39631 12.16336 7.96264 0.007432 0.000877 0.014181 1.39631 3.89224 7.96264 0.007432 -0.000877 0.014181 8.40871 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-0.019320 -0.013448 5.72678 0.00000 3.86563 0.006182 0.000000 0.027904 0.31631 0.00000 11.94031 -0.064705 0.000000 -0.006973 4.39840 0.00000 4.70554 -0.032685 0.000000 0.012751 1.87525 0.00000 12.02667 0.034009 0.000000 0.005040 ----------------------------------------------------------------------------------- total drift: -0.139235 0.000000 0.035526 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3757275133 eV energy without entropy= -680.3757275133 energy(sigma->0) = -680.37572751 d Force = 0.7064242E-03[ 0.309E-03, 0.110E-02] d Energy = 0.8010788E-03-0.947E-04 d Force = 0.5102106E+01[ 0.510E+01, 0.510E+01] d Ewald = 0.5102107E+01-0.568E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1910108E-02 (-0.4697831E-01) number of electron 560.0000035 magnetization augmentation part 34.9497568 magnetization free energy = -0.670832965817E+03 energy without entropy= -0.670832965817E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8734275E-03 (-0.1063662E-02) number of electron 560.0000035 magnetization augmentation part 34.9504018 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1117 1.1117 free energy = -0.670833839245E+03 energy without entropy= -0.670833839245E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 207( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) : 0.9563687E-04 (-0.3261527E-04) number of electron 560.0000035 magnetization augmentation part 34.9504018 magnetization free energy = -0.670833743608E+03 energy without entropy= -0.670833743608E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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of pair interactions contributing to vdW energy: 1130523 Edisp (eV): -9.54452 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127717.22704126935.03803************ 0.00000 0.00000 693.60950 Hartree136712.31376136622.05937************ -0.00000 -0.00000 434.88958 E(xc) -2505.39008 -2509.22097 -2506.52610 0.00000 -0.00000 2.11740 Local ************************255216.74644 -0.00000 -0.00000 -1081.29289 n-local -683.22709 -691.36142 -680.48597 -0.00000 -0.00000 -3.06475 augment 154.03928 169.77407 156.36716 0.00000 0.00000 -2.50636 Kinetic 10150.81744 10370.66188 10185.35392 0.00000 0.00000 -44.05907 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.67967 -11.22371 -8.33795 -0.00000 0.00000 0.45482 ------------------------------------------------------------------------------------- Total -5.72551 -6.09081 -4.13112 0.00000 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0.003492 0.026714 7.09729 6.36835 6.59790 0.011826 -0.003492 0.026714 0.79027 10.02012 3.83422 0.007861 0.011231 0.027184 0.79027 6.03548 3.83422 0.007861 -0.011231 0.027184 1.30860 11.12046 4.87804 0.004313 -0.002859 -0.005760 1.30860 4.93514 4.87804 0.004313 0.002859 -0.005760 5.43289 8.02780 9.77365 -0.012582 0.000000 0.020064 6.26109 8.02780 8.45407 -0.008487 0.000000 -0.063183 6.17927 0.00000 6.41661 -0.011452 0.000000 -0.000713 0.95485 0.00000 9.80011 -0.000032 0.000000 0.001843 5.75142 0.00000 7.92182 -0.010425 0.000000 -0.017293 1.63536 0.00000 8.37555 -0.014588 0.000000 0.001442 1.36602 2.59515 2.58461 -0.008291 -0.012149 -0.011972 1.36602 13.46045 2.58461 -0.008291 0.012149 -0.011972 0.33105 2.14457 1.50481 0.020574 0.010296 0.005758 0.33105 13.91103 1.50481 0.020574 -0.010296 0.005758 4.50237 13.43217 9.35621 0.017024 0.012168 -0.022817 4.50237 2.62343 9.35621 0.017024 -0.012168 -0.022817 6.00696 14.07654 9.29684 0.001480 -0.006875 0.003257 6.00696 1.97906 9.29684 0.001480 0.006875 0.003257 9.40337 10.69510 9.29038 0.013200 0.002408 0.022082 9.40337 5.36050 9.29038 0.013200 -0.002408 0.022082 1.20083 9.92169 8.97623 0.007146 -0.005252 -0.009150 1.20083 6.13391 8.97623 0.007146 0.005252 -0.009150 7.13044 2.15872 1.82134 0.015162 -0.001202 0.009981 7.13044 13.89688 1.82134 0.015162 0.001202 0.009981 6.74853 3.70196 1.50229 -0.001139 0.012497 -0.005372 6.74853 12.35364 1.50229 -0.001139 -0.012497 -0.005372 5.72632 0.00000 3.86615 0.004355 0.000000 0.030976 0.31287 0.00000 11.93908 -0.047245 0.000000 -0.023958 4.39717 0.00000 4.70568 -0.000871 0.000000 0.016255 1.87226 0.00000 12.02771 -0.007275 0.000000 -0.033607 ----------------------------------------------------------------------------------- total drift: -0.113729 0.000000 0.019392 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3782630910 eV energy without entropy= -680.3782630910 energy(sigma->0) = -680.37826309 d Force = 0.2488012E-02[ 0.156E-02, 0.341E-02] d Energy = 0.2535578E-02-0.476E-04 d Force = 0.4855813E+01[ 0.485E+01, 0.486E+01] d Ewald = 0.4855812E+01 0.132E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002536 1 .order -0.002488 -0.003414 -0.001562 (g-gl).g = 0.863E-02 g.g = 0.108E-01 gl.gl = 0.192E-01 g(Force) = 0.108E-01 g(Stress)= 0.000E+00 ortho = 0.190E-02 gamma = 0.44875 trial = 0.29323 opt step = 0.54052 (harmonic = 0.54052) maximal distance =0.00729562 next E = -680.378874 (d E = -0.00315) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2372870E-03 (-0.3315613E-01) number of electron 560.0000040 magnetization augmentation part 34.9497383 magnetization free energy = -0.670834076532E+03 energy without entropy= -0.670834076532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.5722589E-03 (-0.7225649E-03) number of electron 560.0000040 magnetization augmentation part 34.9502519 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1520 1.1520 free energy = -0.670834648791E+03 energy without entropy= -0.670834648791E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 208( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.7064682E-04 (-0.2464166E-04) number of electron 560.0000040 magnetization augmentation part 34.9502519 magnetization free energy = -0.670834578144E+03 energy without entropy= -0.670834578144E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1126 2 -39.8367 3 -39.5862 4 -39.5862 5 -39.8853 6 -40.5908 7 -40.5198 8 -40.5198 9 -44.2035 10 -44.2035 11 -42.3614 12 -42.3614 13 -42.3647 14 -42.3830 15 -42.3368 16 -42.3368 17 -99.0603 18 -99.0603 19 -98.7496 20 -98.7496 21 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9.92186 8.97564 0.015716 -0.011450 -0.004116 1.20162 6.13374 8.97564 0.015716 0.011450 -0.004116 7.13022 2.15858 1.82129 0.015563 -0.002220 0.009735 7.13022 13.89702 1.82129 0.015563 0.002220 0.009735 6.74751 3.70178 1.50245 0.007843 0.006486 0.001290 6.74751 12.35382 1.50245 0.007843 -0.006486 0.001290 5.72592 0.00000 3.86659 0.003692 0.000000 0.031445 0.30997 0.00000 11.93804 -0.032296 0.000000 -0.038658 4.39614 0.00000 4.70581 0.026639 0.000000 0.018771 1.86974 0.00000 12.02860 -0.041803 0.000000 -0.066666 ----------------------------------------------------------------------------------- total drift: -0.145300 0.000000 0.044116 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3789165768 eV energy without entropy= -680.3789165768 energy(sigma->0) = -680.37891658 d Force = 0.6593942E-03[ 0.153E-05, 0.132E-02] d Energy = 0.6534858E-03 0.591E-05 d Force = 0.4092088E+01[ 0.409E+01, 0.409E+01] d Ewald = 0.4092089E+01-0.151E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1810161E-02 (-0.3865429E-01) number of electron 560.0000045 magnetization augmentation part 34.9510680 magnetization free energy = -0.670836458952E+03 energy without entropy= -0.670836458952E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.7253274E-03 (-0.8372416E-03) number of electron 560.0000045 magnetization augmentation part 34.9504378 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0194 1.0194 free energy = -0.670837184279E+03 energy without entropy= -0.670837184279E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 209( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.5368407E-04 (-0.1973022E-04) number of electron 560.0000045 magnetization augmentation part 34.9504378 magnetization free energy = -0.670837130595E+03 energy without entropy= -0.670837130595E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1073 2 -39.8339 3 -39.5901 4 -39.5901 5 -39.8877 6 -40.5919 7 -40.5182 8 -40.5182 9 -44.2034 10 -44.2034 11 -42.3642 12 -42.3642 13 -42.3640 14 -42.3814 15 -42.3390 16 -42.3390 17 -99.0631 18 -99.0631 19 -98.7494 20 -98.7494 21 -97.1314 22 -97.1314 23 -97.1651 24 -97.1651 25 -98.2205 26 -98.3717 27 -98.2027 28 -98.2027 29 -98.0876 30 -97.4975 31 -98.1473 32 -98.1473 33 -78.2950 34 -78.2950 35 -78.5168 36 -78.5168 37 -78.5108 38 -78.5108 39 -78.6732 40 -78.6732 41 -78.2879 42 -78.2879 43 -78.4386 44 -78.4386 45 -78.9635 46 -78.9635 47 -78.2822 48 -78.2822 49 -79.3368 50 -80.3025 51 -80.3025 52 -78.8971 53 -78.8971 54 -79.0593 55 -79.0593 56 -79.9902 57 -79.9902 58 -76.9641 59 -76.9641 60 -76.9251 61 -76.9251 62 -76.8467 63 -76.8467 64 -77.0178 65 -77.0178 66 -77.1313 67 -77.1313 68 -76.8888 69 -76.8888 70 -76.2211 71 -76.2211 72 -76.2426 73 -76.2426 74 -78.5743 75 -78.6159 76 -78.0200 77 -80.1997 78 -80.1997 79 -78.1882 80 -78.1882 81 -78.4904 82 -78.4904 83 -80.3391 84 -80.3391 85 -79.5250 86 -77.9708 87 -43.4298 88 -43.1553 89 -43.3333 90 -43.3333 91 -43.5519 92 -43.5519 93 -42.7625 94 -42.7625 95 -42.4043 96 -42.4043 97 -42.5608 98 -42.5608 99 -42.9248 100 -42.9248 101 -43.6423 102 -43.6423 103 -42.6498 104 -42.6498 105 -42.3862 106 -42.5540 107 -42.3274 108 -40.9400 109 -42.5589 110 -42.2935 111 -43.2047 112 -43.2047 113 -43.3792 114 -43.3792 115 -41.7915 116 -41.7915 117 -41.4596 118 -41.4596 119 -42.0612 120 -42.0612 121 -41.4038 122 -41.4038 123 -43.6567 124 -43.6567 125 -43.7627 126 -43.7627 127 -42.8600 128 -41.7796 129 -43.3949 130 -42.0318 E-fermi : -2.6654 XC(G=0): -3.8806 alpha+bet : -3.0568 Fermi energy: -2.6654047580 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -21.4292 2.00000 53 -21.3946 2.00000 54 -21.3873 2.00000 55 -21.3379 2.00000 56 -21.3355 2.00000 57 -21.2956 2.00000 58 -21.2860 2.00000 59 -21.2712 2.00000 60 -21.2637 2.00000 61 -21.2600 2.00000 62 -21.2493 2.00000 63 -18.0150 2.00000 64 -17.9074 2.00000 65 -17.8357 2.00000 66 -17.8052 2.00000 67 -17.7872 2.00000 68 -17.7084 2.00000 69 -17.6623 2.00000 70 -17.3137 2.00000 71 -17.2510 2.00000 72 -17.1690 2.00000 73 -17.1615 2.00000 74 -16.8378 2.00000 75 -16.7944 2.00000 76 -16.7827 2.00000 77 -16.7554 2.00000 78 -16.7410 2.00000 79 -16.7319 2.00000 80 -16.6678 2.00000 81 -16.6661 2.00000 82 -16.5404 2.00000 83 -16.1327 2.00000 84 -16.1246 2.00000 85 -16.1017 2.00000 86 -16.0590 2.00000 87 -16.0414 2.00000 88 -16.0349 2.00000 89 -15.8939 2.00000 90 -15.8776 2.00000 91 -15.8571 2.00000 92 -15.8508 2.00000 93 -15.8355 2.00000 94 -15.8294 2.00000 95 -13.4510 2.00000 96 -13.2974 2.00000 97 -13.1909 2.00000 98 -13.1070 2.00000 99 -12.9931 2.00000 100 -12.8372 2.00000 101 -12.6496 2.00000 102 -12.5507 2.00000 103 -12.3904 2.00000 104 -12.3436 2.00000 105 -12.2326 2.00000 106 -12.2278 2.00000 107 -12.1467 2.00000 108 -11.9756 2.00000 109 -11.8782 2.00000 110 -11.8667 2.00000 111 -11.7213 2.00000 112 -11.6402 2.00000 113 -11.6306 2.00000 114 -11.5951 2.00000 115 -11.5340 2.00000 116 -11.3689 2.00000 117 -11.3204 2.00000 118 -11.1993 2.00000 119 -11.0761 2.00000 120 -11.0112 2.00000 121 -10.9656 2.00000 122 -10.9648 2.00000 123 -10.8840 2.00000 124 -10.8286 2.00000 125 -10.7401 2.00000 126 -10.7319 2.00000 127 -10.6926 2.00000 128 -10.6661 2.00000 129 -10.5943 2.00000 130 -10.5863 2.00000 131 -10.4909 2.00000 132 -10.4075 2.00000 133 -10.3969 2.00000 134 -10.2232 2.00000 135 -10.1893 2.00000 136 -10.0987 2.00000 137 -10.0848 2.00000 138 -10.0510 2.00000 139 -9.9599 2.00000 140 -9.9555 2.00000 141 -9.6878 2.00000 142 -9.6466 2.00000 143 -9.4963 2.00000 144 -9.4121 2.00000 145 -9.3644 2.00000 146 -9.3619 2.00000 147 -9.3370 2.00000 148 -9.2605 2.00000 149 -9.2051 2.00000 150 -8.9562 2.00000 151 -8.9430 2.00000 152 -8.8920 2.00000 153 -8.8802 2.00000 154 -8.6523 2.00000 155 -8.4179 2.00000 156 -8.3810 2.00000 157 -8.3682 2.00000 158 -8.3125 2.00000 159 -8.2093 2.00000 160 -8.1430 2.00000 161 -8.0371 2.00000 162 -8.0091 2.00000 163 -7.9495 2.00000 164 -7.8815 2.00000 165 -7.8790 2.00000 166 -7.8223 2.00000 167 -7.7977 2.00000 168 -7.7653 2.00000 169 -7.7226 2.00000 170 -7.6350 2.00000 171 -7.6222 2.00000 172 -7.5713 2.00000 173 -7.4939 2.00000 174 -7.4485 2.00000 175 -7.4433 2.00000 176 -7.3423 2.00000 177 -7.3287 2.00000 178 -7.2881 2.00000 179 -7.2877 2.00000 180 -7.2423 2.00000 181 -7.2110 2.00000 182 -7.1992 2.00000 183 -7.1602 2.00000 184 -7.1043 2.00000 185 -7.0912 2.00000 186 -7.0584 2.00000 187 -6.9805 2.00000 188 -6.9648 2.00000 189 -6.9273 2.00000 190 -6.9091 2.00000 191 -6.9045 2.00000 192 -6.8333 2.00000 193 -6.7650 2.00000 194 -6.7278 2.00000 195 -6.6862 2.00000 196 -6.6513 2.00000 197 -6.6270 2.00000 198 -6.5561 2.00000 199 -6.4817 2.00000 200 -6.4157 2.00000 201 -6.3980 2.00000 202 -6.3433 2.00000 203 -6.2353 2.00000 204 -6.2351 2.00000 205 -6.2198 2.00000 206 -6.1323 2.00000 207 -6.1273 2.00000 208 -6.0903 2.00000 209 -6.0821 2.00000 210 -6.0736 2.00000 211 -6.0729 2.00000 212 -6.0428 2.00000 213 -6.0334 2.00000 214 -6.0036 2.00000 215 -5.9975 2.00000 216 -5.9882 2.00000 217 -5.9666 2.00000 218 -5.9491 2.00000 219 -5.9264 2.00000 220 -5.8939 2.00000 221 -5.8855 2.00000 222 -5.8663 2.00000 223 -5.8292 2.00000 224 -5.8262 2.00000 225 -5.8013 2.00000 226 -5.7788 2.00000 227 -5.7649 2.00000 228 -5.7370 2.00000 229 -5.7245 2.00000 230 -5.6851 2.00000 231 -5.6520 2.00000 232 -5.6393 2.00000 233 -5.6301 2.00000 234 -5.5334 2.00000 235 -5.4895 2.00000 236 -5.4575 2.00000 237 -5.3682 2.00000 238 -5.3038 2.00000 239 -5.2822 2.00000 240 -5.2553 2.00000 241 -5.1899 2.00000 242 -5.1592 2.00000 243 -5.1331 2.00000 244 -5.1293 2.00000 245 -5.1219 2.00000 246 -5.0922 2.00000 247 -5.0889 2.00000 248 -5.0752 2.00000 249 -5.0519 2.00000 250 -5.0389 2.00000 251 -5.0116 2.00000 252 -5.0031 2.00000 253 -4.9911 2.00000 254 -4.9824 2.00000 255 -4.9573 2.00000 256 -4.9039 2.00000 257 -4.8788 2.00000 258 -4.8398 2.00000 259 -4.8130 2.00000 260 -4.8049 2.00000 261 -4.7966 2.00000 262 -4.7435 2.00000 263 -4.7300 2.00000 264 -4.7059 2.00000 265 -4.6827 2.00000 266 -4.5771 2.00000 267 -4.4946 2.00000 268 -4.3936 2.00000 269 -3.8665 2.00000 270 -3.6944 2.00000 271 -3.6244 2.00000 272 -3.4803 2.00000 273 -3.0987 2.00000 274 -3.0662 2.00000 275 -3.0541 2.00000 276 -3.0443 2.00000 277 -3.0200 2.00000 278 -2.9707 2.00000 279 -2.9296 2.00000 280 -2.9148 2.00000 281 -0.5633 0.00000 282 0.2207 0.00000 283 0.2618 0.00000 284 0.7148 0.00000 285 1.1350 0.00000 286 1.1702 0.00000 287 1.2058 0.00000 288 1.3595 0.00000 289 1.4628 0.00000 290 1.5621 0.00000 291 1.7131 0.00000 292 1.7492 0.00000 293 1.8280 0.00000 294 1.8612 0.00000 295 1.9707 0.00000 296 2.0195 0.00000 297 2.0809 0.00000 298 2.1796 0.00000 299 2.2395 0.00000 300 2.2428 0.00000 301 2.3286 0.00000 302 2.3942 0.00000 303 2.4481 0.00000 304 2.4732 0.00000 305 2.5697 0.00000 306 2.6452 0.00000 307 2.7056 0.00000 308 2.7750 0.00000 309 2.7956 0.00000 310 2.8201 0.00000 311 2.8427 0.00000 312 2.8528 0.00000 313 2.8991 0.00000 314 2.9651 0.00000 315 3.0519 0.00000 316 3.0538 0.00000 317 3.1392 0.00000 318 3.1551 0.00000 319 3.1605 0.00000 320 3.1966 0.00000 321 3.2838 0.00000 322 3.2862 0.00000 323 3.3474 0.00000 324 3.3802 0.00000 325 3.4124 0.00000 326 3.4415 0.00000 327 3.4923 0.00000 328 3.4938 0.00000 329 3.5633 0.00000 330 3.5674 0.00000 331 3.6171 0.00000 332 3.6562 0.00000 333 3.6650 0.00000 334 3.7038 0.00000 335 3.7234 0.00000 336 3.7417 0.00000 337 3.7797 0.00000 338 3.7998 0.00000 339 3.8663 0.00000 340 3.8895 0.00000 341 3.9090 0.00000 342 3.9175 0.00000 343 3.9929 0.00000 344 4.0159 0.00000 345 4.0204 0.00000 346 4.0438 0.00000 347 4.0451 0.00000 348 4.0901 0.00000 349 4.1013 0.00000 350 4.1163 0.00000 351 4.1798 0.00000 352 4.1959 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8080 2.00000 2 -33.3064 2.00000 3 -33.2403 2.00000 4 -33.2403 2.00000 5 -32.6052 2.00000 6 -32.5622 2.00000 7 -32.3329 2.00000 8 -32.3325 2.00000 9 -27.4948 2.00000 10 -27.4876 2.00000 11 -27.1198 2.00000 12 -27.1130 2.00000 13 -25.5155 2.00000 14 -25.5090 2.00000 15 -25.4693 2.00000 16 -25.4640 2.00000 17 -24.9873 2.00000 18 -24.9853 2.00000 19 -24.7849 2.00000 20 -24.7821 2.00000 21 -24.7371 2.00000 22 -24.7354 2.00000 23 -24.5062 2.00000 24 -24.5044 2.00000 25 -24.1939 2.00000 26 -24.0559 2.00000 27 -23.7471 2.00000 28 -23.7332 2.00000 29 -23.7151 2.00000 30 -23.6888 2.00000 31 -23.3785 2.00000 32 -23.3391 2.00000 33 -23.3315 2.00000 34 -23.2996 2.00000 35 -23.2853 2.00000 36 -23.2789 2.00000 37 -23.1828 2.00000 38 -23.1672 2.00000 39 -23.0545 2.00000 40 -23.0497 2.00000 41 -23.0313 2.00000 42 -22.9836 2.00000 43 -22.9262 2.00000 44 -22.9102 2.00000 45 -22.8617 2.00000 46 -22.7941 2.00000 47 -22.7901 2.00000 48 -22.7761 2.00000 49 -22.7720 2.00000 50 -22.4504 2.00000 51 -21.4342 2.00000 52 -21.4247 2.00000 53 -21.3818 2.00000 54 -21.3763 2.00000 55 -21.3494 2.00000 56 -21.3440 2.00000 57 -21.3006 2.00000 58 -21.2856 2.00000 59 -21.2784 2.00000 60 -21.2614 2.00000 61 -21.2614 2.00000 62 -21.2514 2.00000 63 -18.0188 2.00000 64 -17.9075 2.00000 65 -17.8360 2.00000 66 -17.7963 2.00000 67 -17.7875 2.00000 68 -17.7143 2.00000 69 -17.6753 2.00000 70 -17.3131 2.00000 71 -17.2507 2.00000 72 -17.1605 2.00000 73 -17.1367 2.00000 74 -16.8378 2.00000 75 -16.7940 2.00000 76 -16.7827 2.00000 77 -16.7549 2.00000 78 -16.7412 2.00000 79 -16.7335 2.00000 80 -16.6666 2.00000 81 -16.6653 2.00000 82 -16.5615 2.00000 83 -16.1316 2.00000 84 -16.1255 2.00000 85 -16.1017 2.00000 86 -16.0597 2.00000 87 -16.0413 2.00000 88 -16.0367 2.00000 89 -15.8929 2.00000 90 -15.8781 2.00000 91 -15.8572 2.00000 92 -15.8488 2.00000 93 -15.8360 2.00000 94 -15.8294 2.00000 95 -13.4023 2.00000 96 -13.2459 2.00000 97 -13.1821 2.00000 98 -13.1148 2.00000 99 -13.0488 2.00000 100 -12.9193 2.00000 101 -12.6464 2.00000 102 -12.5511 2.00000 103 -12.3873 2.00000 104 -12.3409 2.00000 105 -12.2329 2.00000 106 -12.2268 2.00000 107 -12.1466 2.00000 108 -11.9735 2.00000 109 -11.8926 2.00000 110 -11.8909 2.00000 111 -11.7393 2.00000 112 -11.6278 2.00000 113 -11.6165 2.00000 114 -11.5291 2.00000 115 -11.5166 2.00000 116 -11.3676 2.00000 117 -11.3301 2.00000 118 -11.2189 2.00000 119 -11.0826 2.00000 120 -11.0428 2.00000 121 -10.9146 2.00000 122 -10.8989 2.00000 123 -10.8863 2.00000 124 -10.8223 2.00000 125 -10.8216 2.00000 126 -10.8121 2.00000 127 -10.7436 2.00000 128 -10.6508 2.00000 129 -10.5801 2.00000 130 -10.5638 2.00000 131 -10.4312 2.00000 132 -10.4196 2.00000 133 -10.3690 2.00000 134 -10.1918 2.00000 135 -10.1767 2.00000 136 -10.0969 2.00000 137 -10.0930 2.00000 138 -10.0550 2.00000 139 -9.9693 2.00000 140 -9.9557 2.00000 141 -9.7053 2.00000 142 -9.6667 2.00000 143 -9.5097 2.00000 144 -9.4154 2.00000 145 -9.3997 2.00000 146 -9.3423 2.00000 147 -9.2877 2.00000 148 -9.2623 2.00000 149 -9.0953 2.00000 150 -9.0418 2.00000 151 -8.9495 2.00000 152 -8.9126 2.00000 153 -8.8878 2.00000 154 -8.6265 2.00000 155 -8.4606 2.00000 156 -8.4038 2.00000 157 -8.3723 2.00000 158 -8.2986 2.00000 159 -8.2029 2.00000 160 -8.1354 2.00000 161 -7.9964 2.00000 162 -7.9927 2.00000 163 -7.9371 2.00000 164 -7.9234 2.00000 165 -7.9021 2.00000 166 -7.8248 2.00000 167 -7.7618 2.00000 168 -7.7560 2.00000 169 -7.7209 2.00000 170 -7.6285 2.00000 171 -7.6130 2.00000 172 -7.5605 2.00000 173 -7.4999 2.00000 174 -7.4748 2.00000 175 -7.4679 2.00000 176 -7.4059 2.00000 177 -7.3916 2.00000 178 -7.2808 2.00000 179 -7.2220 2.00000 180 -7.1995 2.00000 181 -7.1751 2.00000 182 -7.1666 2.00000 183 -7.1135 2.00000 184 -7.0776 2.00000 185 -7.0736 2.00000 186 -7.0359 2.00000 187 -7.0135 2.00000 188 -6.9422 2.00000 189 -6.9420 2.00000 190 -6.9023 2.00000 191 -6.9011 2.00000 192 -6.8114 2.00000 193 -6.8090 2.00000 194 -6.7306 2.00000 195 -6.7278 2.00000 196 -6.7102 2.00000 197 -6.6523 2.00000 198 -6.5554 2.00000 199 -6.4952 2.00000 200 -6.3827 2.00000 201 -6.3342 2.00000 202 -6.3096 2.00000 203 -6.2672 2.00000 204 -6.2361 2.00000 205 -6.2006 2.00000 206 -6.1596 2.00000 207 -6.1216 2.00000 208 -6.1005 2.00000 209 -6.0686 2.00000 210 -6.0681 2.00000 211 -6.0423 2.00000 212 -6.0387 2.00000 213 -6.0202 2.00000 214 -6.0164 2.00000 215 -5.9927 2.00000 216 -5.9872 2.00000 217 -5.9741 2.00000 218 -5.9622 2.00000 219 -5.9614 2.00000 220 -5.9155 2.00000 221 -5.8765 2.00000 222 -5.8460 2.00000 223 -5.8405 2.00000 224 -5.8263 2.00000 225 -5.7914 2.00000 226 -5.7723 2.00000 227 -5.7667 2.00000 228 -5.7642 2.00000 229 -5.7564 2.00000 230 -5.6981 2.00000 231 -5.6780 2.00000 232 -5.6408 2.00000 233 -5.6031 2.00000 234 -5.4817 2.00000 235 -5.4532 2.00000 236 -5.4512 2.00000 237 -5.3569 2.00000 238 -5.3307 2.00000 239 -5.2691 2.00000 240 -5.2639 2.00000 241 -5.1652 2.00000 242 -5.1583 2.00000 243 -5.1483 2.00000 244 -5.1473 2.00000 245 -5.1392 2.00000 246 -5.1093 2.00000 247 -5.1085 2.00000 248 -5.0895 2.00000 249 -5.0757 2.00000 250 -5.0538 2.00000 251 -5.0349 2.00000 252 -5.0081 2.00000 253 -4.9979 2.00000 254 -4.9692 2.00000 255 -4.9005 2.00000 256 -4.8909 2.00000 257 -4.8869 2.00000 258 -4.8790 2.00000 259 -4.8180 2.00000 260 -4.8179 2.00000 261 -4.7995 2.00000 262 -4.7551 2.00000 263 -4.7458 2.00000 264 -4.7057 2.00000 265 -4.6889 2.00000 266 -4.5779 2.00000 267 -4.4949 2.00000 268 -4.3958 2.00000 269 -3.7936 2.00000 270 -3.6908 2.00000 271 -3.6266 2.00000 272 -3.5480 2.00000 273 -3.1034 2.00000 274 -3.0813 2.00000 275 -3.0464 2.00000 276 -3.0338 2.00000 277 -3.0026 2.00000 278 -2.9542 2.00000 279 -2.9519 2.00000 280 -2.9292 2.00000 281 -0.0719 0.00000 282 -0.0375 0.00000 283 0.5472 0.00000 284 0.7265 0.00000 285 0.7446 0.00000 286 0.9106 0.00000 287 0.9532 0.00000 288 1.2409 0.00000 289 1.5983 0.00000 290 1.7120 0.00000 291 1.7231 0.00000 292 1.7817 0.00000 293 1.8618 0.00000 294 1.8788 0.00000 295 1.9653 0.00000 296 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----------------------------------------------------------------------------------- total drift: -0.161274 0.000000 0.054897 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3810859316 eV energy without entropy= -680.3810859316 energy(sigma->0) = -680.38108593 d Force = 0.2148895E-02[ 0.178E-02, 0.252E-02] d Energy = 0.2169355E-02-0.205E-04 d Force = 0.4136615E+01[ 0.414E+01, 0.414E+01] d Ewald = 0.4136614E+01 0.114E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002169 1 .order -0.002149 -0.002520 -0.001778 (g-gl).g = 0.124E-01 g.g = 0.114E-01 gl.gl = 0.108E-01 g(Force) = 0.114E-01 g(Stress)= 0.000E+00 ortho = 0.619E-05 gamma = 1.15171 trial = 0.22043 opt step = 0.74841 (harmonic = 0.74841) maximal distance =0.01208461 next E = -680.383195 (d E = -0.00428) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1138292E-02 (-0.2225998E+00) number of electron 560.0000054 magnetization augmentation part 34.9531702 magnetization free energy = -0.670836045987E+03 energy without entropy= -0.670836045987E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4248434E-02 (-0.4890468E-02) number of electron 560.0000054 magnetization augmentation part 34.9519176 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0177 1.0177 free energy = -0.670840294421E+03 energy without entropy= -0.670840294421E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3361869E-03 (-0.1151644E-03) number of electron 560.0000054 magnetization augmentation part 34.9524844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4417 1.0413 1.8420 free energy = -0.670839958234E+03 energy without entropy= -0.670839958234E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 210( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.7050682E-04 (-0.8934938E-04) number of electron 560.0000054 magnetization augmentation part 34.9524844 magnetization free energy = -0.670839887728E+03 energy without entropy= -0.670839887728E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0963 2 -39.8325 3 -39.5948 4 -39.5948 5 -39.8968 6 -40.5941 7 -40.5182 8 -40.5182 9 -44.2043 10 -44.2043 11 -42.3742 12 -42.3742 13 -42.3609 14 -42.3806 15 -42.3341 16 -42.3341 17 -99.0698 18 -99.0698 19 -98.7509 20 -98.7509 21 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0.025049 -0.021084 0.002853 1.20496 6.13353 8.97344 0.025049 0.021084 0.002853 7.13003 2.15801 1.82144 0.001843 -0.042013 -0.005222 7.13003 13.89759 1.82144 0.001843 0.042013 -0.005222 6.74422 3.70139 1.50305 0.035327 -0.023383 0.021688 6.74422 12.35421 1.50305 0.035327 0.023383 0.021688 5.72470 0.00000 3.86925 0.006555 0.000000 -0.001580 0.29869 0.00000 11.93302 -0.005577 0.000000 -0.043303 4.39351 0.00000 4.70693 0.036576 0.000000 0.014990 1.85944 0.00000 12.02927 -0.011673 0.000000 -0.027167 ----------------------------------------------------------------------------------- total drift: -0.105945 0.000000 0.081294 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3829281022 eV energy without entropy= -680.3829281022 energy(sigma->0) = -680.38292810 d Force = 0.1497364E-02[-0.126E-02, 0.426E-02] d Energy = 0.1842171E-02-0.345E-03 d Force = 0.9920235E+01[ 0.993E+01, 0.991E+01] d Ewald = 0.9920231E+01 0.411E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.5032689E-03 (-0.1160438E-01) number of electron 560.0000052 magnetization augmentation part 34.9521145 magnetization free energy = -0.670839454965E+03 energy without entropy= -0.670839454965E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.2318307E-03 (-0.2539164E-03) number of electron 560.0000052 magnetization augmentation part 34.9523471 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9188 0.9188 free energy = -0.670839686796E+03 energy without entropy= -0.670839686796E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 211( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.1898751E-04 (-0.4188449E-05) number of electron 560.0000052 magnetization augmentation part 34.9523471 magnetization free energy = -0.670839667809E+03 energy without entropy= -0.670839667809E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0949 2 -39.8326 3 -39.5955 4 -39.5955 5 -39.8979 6 -40.5949 7 -40.5184 8 -40.5184 9 -44.2048 10 -44.2048 11 -42.3746 12 -42.3746 13 -42.3603 14 -42.3801 15 -42.3338 16 -42.3338 17 -99.0701 18 -99.0701 19 -98.7513 20 -98.7513 21 -97.1298 22 -97.1298 23 -97.1666 24 -97.1666 25 -98.2164 26 -98.3684 27 -98.2084 28 -98.2084 29 -98.0879 30 -97.4979 31 -98.1445 32 -98.1445 33 -78.2863 34 -78.2863 35 -78.5299 36 -78.5299 37 -78.5069 38 -78.5069 39 -78.6836 40 -78.6836 41 -78.2849 42 -78.2849 43 -78.4492 44 -78.4492 45 -78.9770 46 -78.9770 47 -78.2910 48 -78.2910 49 -79.3407 50 -80.3037 51 -80.3037 52 -78.9006 53 -78.9006 54 -79.0542 55 -79.0542 56 -79.9941 57 -79.9941 58 -76.9680 59 -76.9680 60 -76.9233 61 -76.9233 62 -76.8501 63 -76.8501 64 -77.0089 65 -77.0089 66 -77.1327 67 -77.1327 68 -76.8818 69 -76.8818 70 -76.2234 71 -76.2234 72 -76.2501 73 -76.2501 74 -78.5660 75 -78.6128 76 -78.0180 77 -80.1992 78 -80.1992 79 -78.1832 80 -78.1832 81 -78.4935 82 -78.4935 83 -80.3390 84 -80.3390 85 -79.5332 86 -77.9739 87 -43.4281 88 -43.1632 89 -43.3394 90 -43.3394 91 -43.5527 92 -43.5527 93 -42.7781 94 -42.7781 95 -42.3985 96 -42.3985 97 -42.5525 98 -42.5525 99 -42.9264 100 -42.9264 101 -43.6452 102 -43.6452 103 -42.6545 104 -42.6545 105 -42.3752 106 -42.5500 107 -42.3243 108 -40.9327 109 -42.5535 110 -42.2935 111 -43.1998 112 -43.1998 113 -43.3816 114 -43.3816 115 -41.7957 116 -41.7957 117 -41.4514 118 -41.4514 119 -42.0646 120 -42.0646 121 -41.4043 122 -41.4043 123 -43.6615 124 -43.6615 125 -43.7569 126 -43.7569 127 -42.8757 128 -41.7749 129 -43.4010 130 -42.0465 E-fermi : -2.6645 XC(G=0): -3.8851 alpha+bet : -3.0568 Fermi energy: -2.6645177862 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -21.4223 2.00000 53 -21.3966 2.00000 54 -21.3912 2.00000 55 -21.3457 2.00000 56 -21.3436 2.00000 57 -21.2989 2.00000 58 -21.2821 2.00000 59 -21.2729 2.00000 60 -21.2639 2.00000 61 -21.2608 2.00000 62 -21.2458 2.00000 63 -18.0109 2.00000 64 -17.9126 2.00000 65 -17.8411 2.00000 66 -17.8015 2.00000 67 -17.7842 2.00000 68 -17.7041 2.00000 69 -17.6620 2.00000 70 -17.3028 2.00000 71 -17.2393 2.00000 72 -17.1700 2.00000 73 -17.1504 2.00000 74 -16.8404 2.00000 75 -16.7964 2.00000 76 -16.7831 2.00000 77 -16.7563 2.00000 78 -16.7416 2.00000 79 -16.7326 2.00000 80 -16.6677 2.00000 81 -16.6660 2.00000 82 -16.5429 2.00000 83 -16.1425 2.00000 84 -16.1348 2.00000 85 -16.1003 2.00000 86 -16.0579 2.00000 87 -16.0442 2.00000 88 -16.0410 2.00000 89 -15.8995 2.00000 90 -15.8828 2.00000 91 -15.8615 2.00000 92 -15.8555 2.00000 93 -15.8410 2.00000 94 -15.8349 2.00000 95 -13.4588 2.00000 96 -13.3048 2.00000 97 -13.1931 2.00000 98 -13.1095 2.00000 99 -12.9966 2.00000 100 -12.8414 2.00000 101 -12.6528 2.00000 102 -12.5540 2.00000 103 -12.3870 2.00000 104 -12.3413 2.00000 105 -12.2319 2.00000 106 -12.2274 2.00000 107 -12.1479 2.00000 108 -11.9873 2.00000 109 -11.8758 2.00000 110 -11.8651 2.00000 111 -11.7223 2.00000 112 -11.6418 2.00000 113 -11.6315 2.00000 114 -11.5955 2.00000 115 -11.5353 2.00000 116 -11.3675 2.00000 117 -11.3175 2.00000 118 -11.1971 2.00000 119 -11.0841 2.00000 120 -11.0159 2.00000 121 -10.9654 2.00000 122 -10.9647 2.00000 123 -10.8876 2.00000 124 -10.8319 2.00000 125 -10.7415 2.00000 126 -10.7356 2.00000 127 -10.6947 2.00000 128 -10.6657 2.00000 129 -10.5976 2.00000 130 -10.5875 2.00000 131 -10.4950 2.00000 132 -10.4121 2.00000 133 -10.4042 2.00000 134 -10.2271 2.00000 135 -10.1916 2.00000 136 -10.1033 2.00000 137 -10.0894 2.00000 138 -10.0514 2.00000 139 -9.9614 2.00000 140 -9.9557 2.00000 141 -9.6878 2.00000 142 -9.6472 2.00000 143 -9.4975 2.00000 144 -9.4141 2.00000 145 -9.3643 2.00000 146 -9.3627 2.00000 147 -9.3392 2.00000 148 -9.2596 2.00000 149 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300 2.2432 0.00000 301 2.3308 0.00000 302 2.3954 0.00000 303 2.4537 0.00000 304 2.4712 0.00000 305 2.5680 0.00000 306 2.6420 0.00000 307 2.7073 0.00000 308 2.7752 0.00000 309 2.7946 0.00000 310 2.8222 0.00000 311 2.8428 0.00000 312 2.8531 0.00000 313 2.9017 0.00000 314 2.9661 0.00000 315 3.0526 0.00000 316 3.0546 0.00000 317 3.1393 0.00000 318 3.1567 0.00000 319 3.1600 0.00000 320 3.1978 0.00000 321 3.2821 0.00000 322 3.2862 0.00000 323 3.3493 0.00000 324 3.3791 0.00000 325 3.4137 0.00000 326 3.4432 0.00000 327 3.4927 0.00000 328 3.4965 0.00000 329 3.5611 0.00000 330 3.5633 0.00000 331 3.6178 0.00000 332 3.6586 0.00000 333 3.6653 0.00000 334 3.7030 0.00000 335 3.7197 0.00000 336 3.7444 0.00000 337 3.7779 0.00000 338 3.7998 0.00000 339 3.8637 0.00000 340 3.8904 0.00000 341 3.9063 0.00000 342 3.9221 0.00000 343 3.9900 0.00000 344 4.0170 0.00000 345 4.0227 0.00000 346 4.0451 0.00000 347 4.0469 0.00000 348 4.0884 0.00000 349 4.1012 0.00000 350 4.1147 0.00000 351 4.1770 0.00000 352 4.1943 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.7958 2.00000 2 -33.3093 2.00000 3 -33.2405 2.00000 4 -33.2405 2.00000 5 -32.6153 2.00000 6 -32.5610 2.00000 7 -32.3382 2.00000 8 -32.3378 2.00000 9 -27.5065 2.00000 10 -27.4993 2.00000 11 -27.1221 2.00000 12 -27.1152 2.00000 13 -25.5177 2.00000 14 -25.5112 2.00000 15 -25.4670 2.00000 16 -25.4617 2.00000 17 -24.9879 2.00000 18 -24.9858 2.00000 19 -24.7862 2.00000 20 -24.7834 2.00000 21 -24.7362 2.00000 22 -24.7345 2.00000 23 -24.5096 2.00000 24 -24.5078 2.00000 25 -24.2032 2.00000 26 -24.0607 2.00000 27 -23.7457 2.00000 28 -23.7313 2.00000 29 -23.7188 2.00000 30 -23.6929 2.00000 31 -23.3843 2.00000 32 -23.3389 2.00000 33 -23.3332 2.00000 34 -23.2995 2.00000 35 -23.2908 2.00000 36 -23.2862 2.00000 37 -23.1973 2.00000 38 -23.1835 2.00000 39 -23.0579 2.00000 40 -23.0530 2.00000 41 -23.0216 2.00000 42 -22.9709 2.00000 43 -22.9309 2.00000 44 -22.9192 2.00000 45 -22.8630 2.00000 46 -22.7982 2.00000 47 -22.7936 2.00000 48 -22.7814 2.00000 49 -22.7786 2.00000 50 -22.4507 2.00000 51 -21.4277 2.00000 52 -21.4176 2.00000 53 -21.3843 2.00000 54 -21.3813 2.00000 55 -21.3556 2.00000 56 -21.3508 2.00000 57 -21.3034 2.00000 58 -21.2823 2.00000 59 -21.2793 2.00000 60 -21.2633 2.00000 61 -21.2617 2.00000 62 -21.2491 2.00000 63 -18.0147 2.00000 64 -17.9126 2.00000 65 -17.8413 2.00000 66 -17.7929 2.00000 67 -17.7846 2.00000 68 -17.7097 2.00000 69 -17.6751 2.00000 70 -17.3021 2.00000 71 -17.2390 2.00000 72 -17.1496 2.00000 73 -17.1374 2.00000 74 -16.8404 2.00000 75 -16.7961 2.00000 76 -16.7831 2.00000 77 -16.7557 2.00000 78 -16.7418 2.00000 79 -16.7342 2.00000 80 -16.6665 2.00000 81 -16.6653 2.00000 82 -16.5642 2.00000 83 -16.1414 2.00000 84 -16.1358 2.00000 85 -16.1004 2.00000 86 -16.0586 2.00000 87 -16.0460 2.00000 88 -16.0409 2.00000 89 -15.8986 2.00000 90 -15.8834 2.00000 91 -15.8615 2.00000 92 -15.8535 2.00000 93 -15.8416 2.00000 94 -15.8350 2.00000 95 -13.4113 2.00000 96 -13.2536 2.00000 97 -13.1853 2.00000 98 -13.1172 2.00000 99 -13.0510 2.00000 100 -12.9217 2.00000 101 -12.6496 2.00000 102 -12.5545 2.00000 103 -12.3839 2.00000 104 -12.3385 2.00000 105 -12.2326 2.00000 106 -12.2267 2.00000 107 -12.1479 2.00000 108 -11.9850 2.00000 109 -11.8914 2.00000 110 -11.8887 2.00000 111 -11.7389 2.00000 112 -11.6309 2.00000 113 -11.6172 2.00000 114 -11.5278 2.00000 115 -11.5182 2.00000 116 -11.3657 2.00000 117 -11.3273 2.00000 118 -11.2168 2.00000 119 -11.0911 2.00000 120 -11.0488 2.00000 121 -10.9211 2.00000 122 -10.8985 2.00000 123 -10.8864 2.00000 124 -10.8244 2.00000 125 -10.8201 2.00000 126 -10.8123 2.00000 127 -10.7454 2.00000 128 -10.6543 2.00000 129 -10.5823 2.00000 130 -10.5666 2.00000 131 -10.4388 2.00000 132 -10.4248 2.00000 133 -10.3730 2.00000 134 -10.1954 2.00000 135 -10.1812 2.00000 136 -10.0997 2.00000 137 -10.0966 2.00000 138 -10.0554 2.00000 139 -9.9693 2.00000 140 -9.9572 2.00000 141 -9.7056 2.00000 142 -9.6675 2.00000 143 -9.5113 2.00000 144 -9.4176 2.00000 145 -9.3977 2.00000 146 -9.3446 2.00000 147 -9.2886 2.00000 148 -9.2607 2.00000 149 -9.0969 2.00000 150 -9.0419 2.00000 151 -8.9503 2.00000 152 -8.9149 2.00000 153 -8.8854 2.00000 154 -8.6311 2.00000 155 -8.4558 2.00000 156 -8.4019 2.00000 157 -8.3741 2.00000 158 -8.2903 2.00000 159 -8.2056 2.00000 160 -8.1413 2.00000 161 -7.9951 2.00000 162 -7.9910 2.00000 163 -7.9387 2.00000 164 -7.9243 2.00000 165 -7.9020 2.00000 166 -7.8299 2.00000 167 -7.7650 2.00000 168 -7.7623 2.00000 169 -7.7275 2.00000 170 -7.6307 2.00000 171 -7.6147 2.00000 172 -7.5637 2.00000 173 -7.5013 2.00000 174 -7.4796 2.00000 175 -7.4713 2.00000 176 -7.4079 2.00000 177 -7.3927 2.00000 178 -7.2841 2.00000 179 -7.2253 2.00000 180 -7.2020 2.00000 181 -7.1792 2.00000 182 -7.1702 2.00000 183 -7.1192 2.00000 184 -7.0824 2.00000 185 -7.0735 2.00000 186 -7.0378 2.00000 187 -7.0168 2.00000 188 -6.9426 2.00000 189 -6.9422 2.00000 190 -6.9035 2.00000 191 -6.9028 2.00000 192 -6.8156 2.00000 193 -6.8134 2.00000 194 -6.7348 2.00000 195 -6.7330 2.00000 196 -6.7146 2.00000 197 -6.6583 2.00000 198 -6.5588 2.00000 199 -6.4947 2.00000 200 -6.3831 2.00000 201 -6.3362 2.00000 202 -6.3087 2.00000 203 -6.2639 2.00000 204 -6.2390 2.00000 205 -6.1981 2.00000 206 -6.1577 2.00000 207 -6.1240 2.00000 208 -6.0984 2.00000 209 -6.0668 2.00000 210 -6.0650 2.00000 211 -6.0424 2.00000 212 -6.0382 2.00000 213 -6.0197 2.00000 214 -6.0156 2.00000 215 -5.9948 2.00000 216 -5.9866 2.00000 217 -5.9729 2.00000 218 -5.9644 2.00000 219 -5.9605 2.00000 220 -5.9195 2.00000 221 -5.8753 2.00000 222 -5.8474 2.00000 223 -5.8419 2.00000 224 -5.8251 2.00000 225 -5.7903 2.00000 226 -5.7711 2.00000 227 -5.7675 2.00000 228 -5.7647 2.00000 229 -5.7519 2.00000 230 -5.6954 2.00000 231 -5.6774 2.00000 232 -5.6462 2.00000 233 -5.6009 2.00000 234 -5.4814 2.00000 235 -5.4544 2.00000 236 -5.4536 2.00000 237 -5.3596 2.00000 238 -5.3346 2.00000 239 -5.2757 2.00000 240 -5.2681 2.00000 241 -5.1681 2.00000 242 -5.1606 2.00000 243 -5.1529 2.00000 244 -5.1491 2.00000 245 -5.1463 2.00000 246 -5.1121 2.00000 247 -5.1082 2.00000 248 -5.0902 2.00000 249 -5.0773 2.00000 250 -5.0537 2.00000 251 -5.0368 2.00000 252 -5.0115 2.00000 253 -4.9994 2.00000 254 -4.9722 2.00000 255 -4.9028 2.00000 256 -4.8920 2.00000 257 -4.8900 2.00000 258 -4.8797 2.00000 259 -4.8228 2.00000 260 -4.8200 2.00000 261 -4.8000 2.00000 262 -4.7546 2.00000 263 -4.7466 2.00000 264 -4.7045 2.00000 265 -4.6909 2.00000 266 -4.5759 2.00000 267 -4.4945 2.00000 268 -4.3974 2.00000 269 -3.7926 2.00000 270 -3.6913 2.00000 271 -3.6250 2.00000 272 -3.5478 2.00000 273 -3.1070 2.00000 274 -3.0830 2.00000 275 -3.0489 2.00000 276 -3.0375 2.00000 277 -3.0044 2.00000 278 -2.9573 2.00000 279 -2.9516 2.00000 280 -2.9323 2.00000 281 -0.0697 0.00000 282 -0.0354 0.00000 283 0.5470 0.00000 284 0.7302 0.00000 285 0.7453 0.00000 286 0.9134 0.00000 287 0.9557 0.00000 288 1.2388 0.00000 289 1.5969 0.00000 290 1.7113 0.00000 291 1.7283 0.00000 292 1.7808 0.00000 293 1.8623 0.00000 294 1.8810 0.00000 295 1.9696 0.00000 296 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----------------------------------------------------------------------------------- total drift: -0.151808 0.000000 0.102083 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3829172104 eV energy without entropy= -680.3829172104 energy(sigma->0) = -680.38291721 d Force = 0.9300447E-04[-0.103E-03, 0.289E-03] d Energy =-0.1089174E-04 0.104E-03 d Force =-0.2271409E+01[-0.227E+01,-0.227E+01] d Ewald =-0.2271409E+01-0.111E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2067189E-02 (-0.5478068E-01) number of electron 560.0000056 magnetization augmentation part 34.9517691 magnetization free energy = -0.670841753985E+03 energy without entropy= -0.670841753985E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.1085231E-02 (-0.1276416E-02) number of electron 560.0000056 magnetization augmentation part 34.9513006 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0096 1.0096 free energy = -0.670842839216E+03 energy without entropy= -0.670842839216E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1004525E-03 (-0.3718532E-04) number of electron 560.0000056 magnetization augmentation part 34.9518947 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4263 1.0787 1.7739 free energy = -0.670842738764E+03 energy without entropy= -0.670842738764E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 212( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.2776570E-04 (-0.2023902E-04) number of electron 560.0000056 magnetization augmentation part 34.9518947 magnetization free energy = -0.670842710998E+03 energy without entropy= -0.670842710998E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0932 2 -39.8349 3 -39.5976 4 -39.5976 5 -39.9029 6 -40.5965 7 -40.5186 8 -40.5186 9 -44.2067 10 -44.2067 11 -42.3770 12 -42.3770 13 -42.3678 14 -42.3875 15 -42.3370 16 -42.3370 17 -99.0749 18 -99.0749 19 -98.7570 20 -98.7570 21 -97.1252 22 -97.1252 23 -97.1664 24 -97.1664 25 -98.2157 26 -98.3698 27 -98.2086 28 -98.2086 29 -98.0913 30 -97.4987 31 -98.1461 32 -98.1461 33 -78.2900 34 -78.2900 35 -78.5304 36 -78.5304 37 -78.5062 38 -78.5062 39 -78.6975 40 -78.6975 41 -78.2994 42 -78.2994 43 -78.4479 44 -78.4479 45 -78.9804 46 -78.9804 47 -78.2914 48 -78.2914 49 -79.3483 50 -80.3034 51 -80.3034 52 -78.9032 53 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0.366E-12 0.361E-11 -.677E+02 0.000E+00 -.133E+03 -.165E-01 0.163E-11 -.279E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.91971 8.02780 1.60304 0.007862 0.000000 -0.016865 4.42648 8.02780 4.10804 0.011684 0.000000 0.013210 5.59790 13.18433 4.54476 -0.006142 0.001441 0.001645 5.59790 2.87127 4.54476 -0.006142 -0.001441 0.001645 0.04600 0.00000 4.21068 0.004779 0.000000 -0.007177 3.43649 0.00000 1.32757 -0.007779 0.000000 0.006844 2.87797 4.94288 2.19909 0.008791 0.001206 0.000550 2.87797 11.11272 2.19909 0.008791 -0.001206 0.000550 8.88109 12.19671 3.27229 0.017886 -0.037933 -0.041164 8.88109 3.85889 3.27229 0.017886 0.037933 -0.041164 1.39515 12.16544 7.96370 0.005513 0.008216 -0.001655 1.39515 3.89016 7.96370 0.005513 -0.008216 -0.001655 8.41041 0.00000 8.22913 -0.014746 0.000000 0.044411 3.48223 8.02780 8.01896 -0.024780 0.000000 -0.016427 6.13069 11.82663 8.21960 -0.005140 -0.019006 -0.018374 6.13069 4.22897 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0.006789 1.36328 2.59380 2.58263 -0.026294 0.011080 -0.023927 1.36328 13.46180 2.58263 -0.026294 -0.011080 -0.023927 0.33019 2.14712 1.50087 0.004109 0.002518 -0.002086 0.33019 13.90848 1.50087 0.004109 -0.002518 -0.002086 4.50517 13.43189 9.35310 -0.003610 0.009893 -0.010798 4.50517 2.62371 9.35310 -0.003610 -0.009893 -0.010798 6.00872 14.07550 9.29544 0.007160 0.003800 0.001222 6.00872 1.98010 9.29544 0.007160 -0.003800 0.001222 9.41219 10.69552 9.29904 0.009121 -0.005452 0.019193 9.41219 5.36008 9.29904 0.009121 0.005452 0.019193 1.20584 9.92186 8.97308 0.011068 -0.012504 -0.003643 1.20584 6.13374 8.97308 0.011068 0.012504 -0.003643 7.13004 2.15747 1.82143 0.004409 -0.013868 -0.000461 7.13004 13.89813 1.82143 0.004409 0.013868 -0.000461 6.74402 3.70110 1.50338 0.013487 -0.003834 -0.000276 6.74402 12.35450 1.50338 0.013487 0.003834 -0.000276 5.72456 0.00000 3.86976 0.001235 0.000000 0.005806 0.29655 0.00000 11.93159 -0.041954 0.000000 -0.010879 4.39348 0.00000 4.70732 0.000174 0.000000 0.010669 1.85738 0.00000 12.02897 0.000986 0.000000 -0.005094 ----------------------------------------------------------------------------------- total drift: -0.109829 0.000000 0.034186 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3856566982 eV energy without entropy= -680.3856566982 energy(sigma->0) = -680.38565670 d Force = 0.2632274E-02[ 0.152E-02, 0.374E-02] d Energy = 0.2739488E-02-0.107E-03 d Force = 0.4763318E+01[ 0.477E+01, 0.476E+01] d Ewald = 0.4763315E+01 0.301E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002739 1 .order -0.002632 -0.003744 -0.001520 (g-gl).g = 0.113E-01 g.g = 0.138E-01 gl.gl = 0.114E-01 g(Force) = 0.138E-01 g(Stress)= 0.000E+00 ortho = 0.853E-03 gamma = 0.99015 trial = 0.25607 opt step = 0.43113 (harmonic = 0.43113) maximal distance =0.00702358 next E = -680.386069 (d E = -0.00315) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3386668E-03 (-0.2540902E-01) number of electron 560.0000058 magnetization augmentation part 34.9516503 magnetization free energy = -0.670843077430E+03 energy without entropy= -0.670843077430E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4863763E-03 (-0.5914070E-03) number of electron 560.0000058 magnetization augmentation part 34.9513093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0302 1.0302 free energy = -0.670843563807E+03 energy without entropy= -0.670843563807E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 213( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.4957532E-04 (-0.1737049E-04) number of electron 560.0000058 magnetization augmentation part 34.9513093 magnetization free energy = -0.670843514231E+03 energy without entropy= -0.670843514231E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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0.00000 0.00000 vdW -9.68391 -11.21377 -8.33623 -0.00000 0.00000 0.45283 ------------------------------------------------------------------------------------- Total -5.90063 -5.91139 -3.74618 0.00000 0.00000 0.23783 in kB -2.45295 -2.45742 -1.55732 0.00000 0.00000 0.09887 external pressure = -2.16 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 700.00 volume of cell : 3854.08 direct lattice vectors reciprocal lattice vectors 9.601830000 0.000000000 0.000000000 0.104146814 0.000000000 0.000000000 0.000000000 16.055600000 0.000000000 0.000000000 0.062283565 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.040000000 length of vectors 9.601830000 16.055600000 25.000000000 0.104146814 0.062283565 0.040000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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----------------------------------------------------------------------------------- total drift: -0.048643 0.000000 0.059013 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3862529270 eV energy without entropy= -680.3862529270 energy(sigma->0) = -680.38625293 d Force = 0.5556163E-03[ 0.718E-04, 0.104E-02] d Energy = 0.5962288E-03-0.406E-04 d Force = 0.3260219E+01[ 0.326E+01, 0.326E+01] d Ewald = 0.3260219E+01-0.456E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1781182E-02 (-0.3889988E-01) number of electron 560.0000058 magnetization augmentation part 34.9518264 magnetization free energy = -0.670845344988E+03 energy without entropy= -0.670845344988E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.8031222E-03 (-0.9163191E-03) number of electron 560.0000058 magnetization augmentation part 34.9513897 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0644 1.0644 free energy = -0.670846148110E+03 energy without entropy= -0.670846148110E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 214( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6282658E-04 (-0.2399325E-04) number of electron 560.0000058 magnetization augmentation part 34.9513897 magnetization free energy = -0.670846085284E+03 energy without entropy= -0.670846085284E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0911 2 -39.8373 3 -39.6015 4 -39.6015 5 -39.9067 6 -40.5984 7 -40.5188 8 -40.5188 9 -44.2100 10 -44.2100 11 -42.3788 12 -42.3788 13 -42.3728 14 -42.3932 15 -42.3420 16 -42.3420 17 -99.0779 18 -99.0779 19 -98.7636 20 -98.7636 21 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0.000E+00 -.435E+01 0.376E-02 0.172E-12 0.344E-02 0.849E+02 -.336E-12 0.534E+02 -.932E+02 0.672E-14 -.540E+02 0.822E+01 0.000E+00 0.619E+00 0.859E-03 0.741E-13 -.104E-02 -.829E+02 0.283E-13 -.205E+03 0.895E+02 0.220E-14 0.210E+03 -.665E+01 0.000E+00 -.529E+01 0.329E-02 0.144E-12 -.159E-02 ----------------------------------------------------------------------------------------------- 0.678E+02 0.539E-10 0.133E+03 0.881E-12 0.207E-12 0.150E-10 -.679E+02 0.000E+00 -.133E+03 -.365E-01 -.158E-11 -.106E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.91922 8.02780 1.60149 0.009609 0.000000 -0.013616 4.42706 8.02780 4.11004 0.011974 0.000000 0.005595 5.59772 13.18501 4.54485 -0.005486 0.002350 0.000004 5.59772 2.87059 4.54485 -0.005486 -0.002350 0.000004 0.04492 0.00000 4.20938 0.005230 0.000000 -0.007540 3.43515 0.00000 1.32830 -0.006790 0.000000 0.002821 2.87867 4.94357 2.19963 0.005513 -0.002259 -0.004333 2.87867 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-0.003395 -0.003104 -0.010787 1.20788 6.13409 8.97195 -0.003395 0.003104 -0.010787 7.13008 2.15658 1.82146 0.004313 0.011086 0.001483 7.13008 13.89902 1.82146 0.004313 -0.011086 0.001483 6.74301 3.70067 1.50379 -0.000919 0.006150 -0.016670 6.74301 12.35493 1.50379 -0.000919 -0.006150 -0.016670 5.72404 0.00000 3.87119 0.000523 0.000000 -0.003018 0.29008 0.00000 11.92857 -0.048621 0.000000 0.009569 4.39251 0.00000 4.70823 -0.007145 0.000000 0.006621 1.85232 0.00000 12.02890 -0.008982 0.000000 0.002755 ----------------------------------------------------------------------------------- total drift: -0.085244 0.000000 0.102638 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3881588940 eV energy without entropy= -680.3881588940 energy(sigma->0) = -680.38815889 d Force = 0.1857463E-02[ 0.123E-02, 0.248E-02] d Energy = 0.1905967E-02-0.485E-04 d Force = 0.1632173E+01[ 0.163E+01, 0.163E+01] d Ewald = 0.1632177E+01-0.397E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001906 1 .order -0.001857 -0.002483 -0.001232 (g-gl).g = 0.882E-02 g.g = 0.827E-02 gl.gl = 0.138E-01 g(Force) = 0.827E-02 g(Stress)= 0.000E+00 ortho = 0.410E-03 gamma = 0.64033 trial = 0.29108 opt step = 0.57752 (harmonic = 0.57752) maximal distance =0.00595828 next E = -680.388716 (d E = -0.00246) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.5091852E-03 (-0.3732957E-01) number of electron 560.0000058 magnetization augmentation part 34.9518107 magnetization free energy = -0.670846657296E+03 energy without entropy= -0.670846657296E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7394325E-03 (-0.8619072E-03) number of electron 560.0000058 magnetization augmentation part 34.9513371 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0921 1.0921 free energy = -0.670847396728E+03 energy without entropy= -0.670847396728E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 215( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.6110222E-04 (-0.2364603E-04) number of electron 560.0000058 magnetization augmentation part 34.9513371 magnetization free energy = -0.670847335626E+03 energy without entropy= -0.670847335626E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0897 2 -39.8354 3 -39.6036 4 -39.6036 5 -39.9028 6 -40.5983 7 -40.5174 8 -40.5174 9 -44.2108 10 -44.2108 11 -42.3762 12 -42.3762 13 -42.3697 14 -42.3893 15 -42.3453 16 -42.3453 17 -99.0762 18 -99.0762 19 -98.7662 20 -98.7662 21 -97.1179 22 -97.1179 23 -97.1685 24 -97.1685 25 -98.2107 26 -98.3728 27 -98.2065 28 -98.2065 29 -98.0945 30 -97.5010 31 -98.1504 32 -98.1504 33 -78.3187 34 -78.3187 35 -78.5251 36 -78.5251 37 -78.5260 38 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0.303E-02 -.408E-13 -.896E-03 ----------------------------------------------------------------------------------------------- 0.679E+02 0.380E-10 0.133E+03 -.242E-12 -.175E-12 0.625E-12 -.679E+02 0.000E+00 -.133E+03 -.425E-01 0.254E-11 0.105E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.91902 8.02780 1.60060 0.011027 0.000000 -0.014512 4.42743 8.02780 4.11112 0.011933 0.000000 0.006094 5.59759 13.18536 4.54490 -0.004005 0.002939 -0.001955 5.59759 2.87024 4.54490 -0.004005 -0.002939 -0.001955 0.04440 0.00000 4.20867 0.004316 0.000000 -0.005145 3.43443 0.00000 1.32869 -0.006557 0.000000 0.004286 2.87909 4.94391 2.19990 0.002975 -0.002756 -0.004384 2.87909 11.11169 2.19990 0.002975 0.002756 -0.004384 8.88131 12.19496 3.27077 0.011624 -0.009767 -0.021699 8.88131 3.86064 3.27077 0.011624 0.009767 -0.021699 1.39505 12.16666 7.96403 0.000398 0.017905 0.011363 1.39505 3.88894 7.96403 0.000398 -0.017905 0.011363 8.41043 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1.50392 -0.003178 -0.006380 -0.020123 5.72377 0.00000 3.87196 0.002837 0.000000 -0.012271 0.28638 0.00000 11.92710 -0.035311 0.000000 0.008612 4.39186 0.00000 4.70873 0.009082 0.000000 0.006628 1.84984 0.00000 12.02896 -0.033689 0.000000 -0.009633 ----------------------------------------------------------------------------------- total drift: -0.089575 0.000000 0.134922 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3887538233 eV energy without entropy= -680.3887538233 energy(sigma->0) = -680.38875382 d Force = 0.6027293E-03[-0.661E-05, 0.121E-02] d Energy = 0.5949293E-03 0.780E-05 d Force = 0.1606178E+01[ 0.161E+01, 0.161E+01] d Ewald = 0.1606179E+01-0.133E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1480313E-02 (-0.2417241E-01) number of electron 560.0000057 magnetization augmentation part 34.9516484 magnetization free energy = -0.670848877042E+03 energy without entropy= -0.670848877042E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4514296E-03 (-0.5315139E-03) number of electron 560.0000057 magnetization augmentation part 34.9519904 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9186 0.9186 free energy = -0.670849328471E+03 energy without entropy= -0.670849328471E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 216( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2785391E-04 (-0.1181299E-04) number of electron 560.0000057 magnetization augmentation part 34.9519904 magnetization free energy = -0.670849300617E+03 energy without entropy= -0.670849300617E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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of pair interactions contributing to vdW energy: 1130434 Edisp (eV): -9.54109 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127674.31250126918.53214************ 0.00000 0.00000 699.53714 Hartree136667.70409136606.60308************ -0.00000 -0.00000 439.40959 E(xc) -2505.43010 -2509.27896 -2506.56273 -0.00000 -0.00000 2.11730 Local ************************255158.19577 -0.00000 -0.00000 -1091.98882 n-local -683.24188 -691.61592 -680.52432 0.00000 0.00000 -2.97090 augment 154.02685 169.83301 156.34698 -0.00000 0.00000 -2.48109 Kinetic 10150.76219 10371.78715 10185.18199 0.00000 -0.00000 -43.77812 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.68643 -11.21397 -8.34431 -0.00000 0.00000 0.45062 ------------------------------------------------------------------------------------- Total -5.85121 -6.29088 -3.39213 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0.001371 0.000088 -0.013085 9.41837 10.69539 9.30584 0.010961 -0.005690 0.013218 9.41837 5.36021 9.30584 0.010961 0.005690 0.013218 1.20965 9.92112 8.97074 -0.005401 0.000555 -0.011699 1.20965 6.13448 8.97074 -0.005401 -0.000555 -0.011699 7.13019 2.15594 1.82151 0.003087 0.017020 0.001416 7.13019 13.89966 1.82151 0.003087 -0.017020 0.001416 6.74209 3.70041 1.50386 0.005463 -0.003006 -0.012349 6.74209 12.35519 1.50386 0.005463 0.003006 -0.012349 5.72358 0.00000 3.87245 0.003558 0.000000 -0.013743 0.28332 0.00000 11.92606 -0.014487 0.000000 -0.000649 4.39144 0.00000 4.70916 0.021883 0.000000 0.007507 1.84772 0.00000 12.02893 -0.048472 0.000000 -0.017777 ----------------------------------------------------------------------------------- total drift: -0.132024 0.000000 0.148191 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3903862961 eV energy without entropy= -680.3903862961 energy(sigma->0) = -680.39038630 d Force = 0.1637360E-02[ 0.151E-02, 0.177E-02] d Energy = 0.1632473E-02 0.489E-05 d Force = 0.1667225E+01[ 0.167E+01, 0.167E+01] d Ewald = 0.1667224E+01 0.142E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001632 1 .order -0.001637 -0.001766 -0.001508 (g-gl).g = 0.118E-01 g.g = 0.117E-01 gl.gl = 0.827E-02 g(Force) = 0.117E-01 g(Stress)= 0.000E+00 ortho =-0.231E-04 gamma = 1.43108 trial = 0.15159 opt step = 0.60638 (harmonic = 1.03851) maximal distance =0.00906852 next E = -680.394804 (d E = -0.00605) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.5638917E-03 (-0.2197617E+00) number of electron 560.0000053 magnetization augmentation part 34.9514740 magnetization free energy = -0.670848764580E+03 energy without entropy= -0.670848764580E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4301857E-02 (-0.4963433E-02) number of electron 560.0000052 magnetization augmentation part 34.9527893 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8971 0.8971 free energy = -0.670853066436E+03 energy without entropy= -0.670853066436E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.3002469E-03 (-0.1126917E-03) number of electron 560.0000052 magnetization augmentation part 34.9517692 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4096 0.9934 1.8258 free energy = -0.670852766189E+03 energy without entropy= -0.670852766189E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5836585E-04 (-0.1098028E-03) number of electron 560.0000052 magnetization augmentation part 34.9511849 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3234 2.1089 0.9307 0.9307 free energy = -0.670852707824E+03 energy without entropy= -0.670852707824E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 217( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) : 0.1625340E-05 (-0.1987042E-04) number of electron 560.0000052 magnetization augmentation part 34.9511849 magnetization free energy = -0.670852706198E+03 energy without entropy= -0.670852706198E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.011278 0.009796 -0.029917 9.42235 10.69518 9.31042 0.015633 -0.007431 0.006003 9.42235 5.36042 9.31042 0.015633 0.007431 0.006003 1.21185 9.92063 8.96902 0.002305 -0.001414 -0.005260 1.21185 6.13497 8.96902 0.002305 0.001414 -0.005260 7.13039 2.15539 1.82160 -0.002019 0.002696 -0.002135 7.13039 13.90021 1.82160 -0.002019 -0.002696 -0.002135 6.74087 3.70014 1.50370 0.031815 -0.032653 0.012320 6.74087 12.35546 1.50370 0.031815 0.032653 0.012320 5.72301 0.00000 3.87392 0.004376 0.000000 -0.017481 0.27415 0.00000 11.92292 0.046790 0.000000 -0.028502 4.39016 0.00000 4.71046 0.059754 0.000000 0.009891 1.84136 0.00000 12.02886 -0.095645 0.000000 -0.042187 ----------------------------------------------------------------------------------- total drift: -0.140376 0.000000 0.182722 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3927912550 eV energy without entropy= -680.3927912550 energy(sigma->0) = -680.39279126 d Force = 0.2609545E-02[ 0.694E-03, 0.453E-02] d Energy = 0.2404959E-02 0.205E-03 d Force = 0.5020320E+01[ 0.503E+01, 0.501E+01] d Ewald = 0.5020313E+01 0.617E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1258810E-02 (-0.4086632E-01) number of electron 560.0000052 magnetization augmentation part 34.9509073 magnetization free energy = -0.670853966633E+03 energy without entropy= -0.670853966633E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.9492835E-03 (-0.1140373E-02) number of electron 560.0000052 magnetization augmentation part 34.9522775 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0616 1.0616 free energy = -0.670854915917E+03 energy without entropy= -0.670854915917E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 218( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.9894156E-04 (-0.3680235E-04) number of electron 560.0000052 magnetization augmentation part 34.9522775 magnetization free energy = -0.670854816975E+03 energy without entropy= -0.670854816975E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0887 2 -39.8344 3 -39.5996 4 -39.5996 5 -39.8926 6 -40.5987 7 -40.5161 8 -40.5161 9 -44.2171 10 -44.2171 11 -42.3826 12 -42.3826 13 -42.3547 14 -42.3765 15 -42.3369 16 -42.3369 17 -99.0651 18 -99.0651 19 -98.7692 20 -98.7692 21 -97.1152 22 -97.1152 23 -97.1705 24 -97.1705 25 -98.2067 26 -98.3682 27 -98.2091 28 -98.2091 29 -98.0929 30 -97.5044 31 -98.1502 32 -98.1502 33 -78.3014 34 -78.3014 35 -78.5278 36 -78.5278 37 -78.5004 38 -78.5004 39 -78.6849 40 -78.6849 41 -78.3110 42 -78.3110 43 -78.4583 44 -78.4583 45 -78.9553 46 -78.9553 47 -78.2996 48 -78.2996 49 -79.3731 50 -80.3174 51 -80.3174 52 -78.9063 53 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0.000E+00 -.131E+03 0.224E+00 -.274E-12 -.242E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.91881 8.02780 1.59640 0.012789 0.000000 -0.013858 4.42948 8.02780 4.11559 0.012386 0.000000 -0.002057 5.59697 13.18686 4.54511 0.004439 -0.000627 0.007442 5.59697 2.86874 4.54511 0.004439 0.000627 0.007442 0.04253 0.00000 4.20563 -0.002202 0.000000 -0.007017 3.43134 0.00000 1.33041 0.000596 0.000000 0.004548 2.88081 4.94513 2.20064 -0.001450 -0.001219 -0.011166 2.88081 11.11047 2.20064 -0.001450 0.001219 -0.011166 8.88221 12.19213 3.26746 -0.014309 0.044760 0.024851 8.88221 3.86347 3.26746 -0.014309 -0.044760 0.024851 1.39501 12.16937 7.96524 0.001077 0.019943 0.023015 1.39501 3.88623 7.96524 0.001077 -0.019943 0.023015 8.40930 0.00000 8.23075 -0.018693 0.000000 0.027863 3.47614 8.02780 8.01322 0.035123 0.000000 0.009116 6.13312 11.82092 8.21835 0.004701 0.006577 -0.006978 6.13312 4.23468 8.21835 0.004701 -0.006577 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1.35858 2.59305 2.57834 0.017819 0.008707 0.010084 1.35858 13.46255 2.57834 0.017819 -0.008707 0.010084 0.32947 2.14971 1.49538 -0.014580 -0.006873 -0.011958 0.32947 13.90589 1.49538 -0.014580 0.006873 -0.011958 4.50815 13.43347 9.34689 -0.008929 0.004610 -0.010255 4.50815 2.62213 9.34689 -0.008929 -0.004610 -0.010255 6.01164 14.07474 9.29330 -0.002714 -0.004164 -0.023239 6.01164 1.98086 9.29330 -0.002714 0.004164 -0.023239 9.42405 10.69501 9.31224 0.010145 -0.004101 0.015882 9.42405 5.36059 9.31224 0.010145 0.004101 0.015882 1.21271 9.92043 8.96830 0.004886 -0.002644 -0.000926 1.21271 6.13517 8.96830 0.004886 0.002644 -0.000926 7.13045 2.15521 1.82161 -0.000247 0.013339 0.000925 7.13045 13.90039 1.82161 -0.000247 -0.013339 0.000925 6.74078 3.69966 1.50378 0.020421 -0.020333 0.001336 6.74078 12.35594 1.50378 0.020421 0.020333 0.001336 5.72284 0.00000 3.87428 -0.003305 0.000000 -0.000366 0.27120 0.00000 11.92139 0.026484 0.000000 -0.011491 4.39038 0.00000 4.71106 0.019341 0.000000 0.005987 1.83781 0.00000 12.02834 -0.061210 0.000000 -0.010525 ----------------------------------------------------------------------------------- total drift: -0.132186 0.000000 0.182620 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3949912157 eV energy without entropy= -680.3949912156 energy(sigma->0) = -680.39499122 d Force = 0.2185626E-02[ 0.106E-02, 0.331E-02] d Energy = 0.2199961E-02-0.143E-04 d Force = 0.3882836E+01[ 0.388E+01, 0.388E+01] d Ewald = 0.3882836E+01 0.283E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.002200 1 .order -0.002186 -0.003308 -0.001064 (g-gl).g = 0.836E-02 g.g = 0.125E-01 gl.gl = 0.117E-01 g(Force) = 0.125E-01 g(Stress)= 0.000E+00 ortho = 0.153E-02 gamma = 0.71520 trial = 0.24255 opt step = 0.35751 (harmonic = 0.35751) maximal distance =0.00391115 next E = -680.395229 (d E = -0.00244) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.4852571E-04 (-0.8871759E-02) number of electron 560.0000052 magnetization augmentation part 34.9510285 magnetization free energy = -0.670854867391E+03 energy without entropy= -0.670854867391E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1616932E-03 (-0.2262581E-03) number of electron 560.0000052 magnetization augmentation part 34.9517229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1476 1.1476 free energy = -0.670855029084E+03 energy without entropy= -0.670855029084E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 219( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.1842772E-04 (-0.7667878E-05) number of electron 560.0000052 magnetization augmentation part 34.9517229 magnetization free energy = -0.670855010656E+03 energy without entropy= -0.670855010656E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) 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----------------------------------------------------------------------------------- total drift: -0.125830 0.000000 0.154425 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3952271127 eV energy without entropy= -680.3952271127 energy(sigma->0) = -680.39522711 d Force = 0.2680692E-03[ 0.320E-04, 0.504E-03] d Energy = 0.2358971E-03 0.322E-04 d Force = 0.1838996E+01[ 0.184E+01, 0.184E+01] d Ewald = 0.1838996E+01 0.147E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1435448E-02 (-0.2846375E-01) number of electron 560.0000051 magnetization augmentation part 34.9529595 magnetization free energy = -0.670856464532E+03 energy without entropy= -0.670856464532E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.5613186E-03 (-0.6900654E-03) number of electron 560.0000051 magnetization augmentation part 34.9525053 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0222 1.0222 free energy = -0.670857025851E+03 energy without entropy= -0.670857025851E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 220( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.4352650E-04 (-0.2109029E-04) number of electron 560.0000051 magnetization augmentation part 34.9525053 magnetization free energy = -0.670856982324E+03 energy without entropy= -0.670856982324E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0880 2 -39.8353 3 -39.5989 4 -39.5989 5 -39.8982 6 -40.6006 7 -40.5148 8 -40.5148 9 -44.2166 10 -44.2166 11 -42.3804 12 -42.3804 13 -42.3561 14 -42.3807 15 -42.3342 16 -42.3342 17 -99.0635 18 -99.0635 19 -98.7661 20 -98.7661 21 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8.96744 0.010331 -0.002729 0.003435 1.21383 6.13545 8.96744 0.010331 0.002729 0.003435 7.13052 2.15524 1.82166 0.001885 0.022434 0.004587 7.13052 13.90036 1.82166 0.001885 -0.022434 0.004587 6.74085 3.69889 1.50384 0.002770 0.000106 -0.014958 6.74085 12.35671 1.50384 0.002770 -0.000106 -0.014958 5.72255 0.00000 3.87483 -0.008299 0.000000 0.011072 0.26779 0.00000 11.91949 -0.011001 0.000000 0.009620 4.39062 0.00000 4.71186 -0.021165 0.000000 0.002296 1.83290 0.00000 12.02777 -0.016040 0.000000 0.024712 ----------------------------------------------------------------------------------- total drift: -0.116595 0.000000 0.196038 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3968891370 eV energy without entropy= -680.3968891370 energy(sigma->0) = -680.39688914 d Force = 0.1643103E-02[ 0.119E-02, 0.210E-02] d Energy = 0.1662024E-02-0.189E-04 d Force = 0.1027779E+01[ 0.103E+01, 0.103E+01] d Ewald = 0.1027779E+01-0.734E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001662 1 .order -0.001643 -0.002100 -0.001186 (g-gl).g = 0.849E-02 g.g = 0.772E-02 gl.gl = 0.125E-01 g(Force) = 0.772E-02 g(Stress)= 0.000E+00 ortho = 0.279E-03 gamma = 0.67648 trial = 0.26554 opt step = 0.60987 (harmonic = 0.60987) maximal distance =0.00474325 next E = -680.397639 (d E = -0.00241) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.2613797E-03 (-0.4759812E-01) number of electron 560.0000049 magnetization augmentation part 34.9549078 magnetization free energy = -0.670857287230E+03 energy without entropy= -0.670857287230E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.8962736E-03 (-0.1149765E-02) number of electron 560.0000049 magnetization augmentation part 34.9541285 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0426 1.0426 free energy = -0.670858183504E+03 energy without entropy= -0.670858183504E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 221( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.8998156E-04 (-0.3767337E-04) number of electron 560.0000049 magnetization augmentation part 34.9541285 magnetization free energy = -0.670858093522E+03 energy without entropy= -0.670858093522E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0862 2 -39.8310 3 -39.5994 4 -39.5994 5 -39.8993 6 -40.5999 7 -40.5111 8 -40.5111 9 -44.2131 10 -44.2131 11 -42.3728 12 -42.3728 13 -42.3521 14 -42.3786 15 -42.3333 16 -42.3333 17 -99.0594 18 -99.0594 19 -98.7607 20 -98.7607 21 -97.1223 22 -97.1223 23 -97.1766 24 -97.1766 25 -98.2019 26 -98.3605 27 -98.2142 28 -98.2142 29 -98.0965 30 -97.5066 31 -98.1445 32 -98.1445 33 -78.3009 34 -78.3009 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0.897E+02 0.137E-13 0.211E+03 -.666E+01 0.000E+00 -.534E+01 0.305E-02 -.140E-12 -.164E-03 ----------------------------------------------------------------------------------------------- 0.682E+02 0.100E-09 0.132E+03 -.185E-12 0.412E-12 -.318E-11 -.683E+02 0.000E+00 -.133E+03 0.957E-01 -.111E-10 0.798E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.91932 8.02780 1.59368 0.009151 0.000000 -0.011064 4.43117 8.02780 4.11778 0.013628 0.000000 -0.011834 5.59686 13.18754 4.54557 0.002172 -0.006008 0.009167 5.59686 2.86806 4.54557 0.002172 0.006008 0.009167 0.04149 0.00000 4.20380 -0.001775 0.000000 -0.002299 3.42979 0.00000 1.33149 0.001953 0.000000 0.002910 2.88164 4.94567 2.20047 -0.004797 0.000361 -0.008453 2.88164 11.10993 2.20047 -0.004797 -0.000361 -0.008453 8.88196 12.19296 3.26706 -0.008562 0.018600 0.016442 8.88196 3.86264 3.26706 -0.008562 -0.018600 0.016442 1.39498 12.17168 7.96698 -0.007081 0.011393 0.006077 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1.50386 -0.013187 0.019100 -0.029080 6.74100 12.35741 1.50386 -0.013187 -0.019100 -0.029080 5.72228 0.00000 3.87531 -0.009897 0.000000 0.014615 0.26518 0.00000 11.91797 -0.043623 0.000000 0.026741 4.39081 0.00000 4.71252 -0.047386 0.000000 0.000619 1.82871 0.00000 12.02733 0.021989 0.000000 0.051701 ----------------------------------------------------------------------------------- total drift: -0.089693 0.000000 0.141138 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3975991308 eV energy without entropy= -680.3975991308 energy(sigma->0) = -680.39759913 d Force = 0.7172039E-03[-0.103E-03, 0.154E-02] d Energy = 0.7099938E-03 0.721E-05 d Force = 0.1338706E+01[ 0.134E+01, 0.134E+01] d Ewald = 0.1338708E+01-0.176E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1235468E-02 (-0.2365566E-01) number of electron 560.0000047 magnetization augmentation part 34.9552347 magnetization free energy = -0.670859418972E+03 energy without entropy= -0.670859418972E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4393666E-03 (-0.5391071E-03) number of electron 560.0000047 magnetization augmentation part 34.9547303 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0087 1.0087 free energy = -0.670859858339E+03 energy without entropy= -0.670859858339E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 222( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1312 total energy-change (2. order) : 0.2941150E-04 (-0.1448081E-04) number of electron 560.0000047 magnetization augmentation part 34.9547303 magnetization free energy = -0.670859828927E+03 energy without entropy= -0.670859828927E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130463 Edisp (eV): -9.53925 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127646.47922126907.79506************ -0.00000 0.00000 702.55954 Hartree136645.12760136599.81861************ -0.00000 -0.00000 441.17121 E(xc) -2505.47107 -2509.32942 -2506.56853 0.00000 -0.00000 2.12275 Local ************************255114.32717 0.00000 0.00000 -1096.66936 n-local -683.28982 -691.72963 -680.66277 0.00000 -0.00000 -2.94097 augment 154.10641 169.88998 156.26771 0.00000 0.00000 -2.47576 Kinetic 10151.72377 10372.66982 10183.69097 -0.00000 -0.00000 -43.89782 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69400 -11.22337 -8.35018 -0.00000 0.00000 0.44696 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2.62106 9.34364 -0.007141 -0.002772 -0.006569 6.01273 14.07431 9.29086 0.017157 0.008174 -0.006205 6.01273 1.98129 9.29086 0.017157 -0.008174 -0.006205 9.42918 10.69444 9.31831 0.009653 0.000200 0.021789 9.42918 5.36116 9.31831 0.009653 -0.000200 0.021789 1.21547 9.91974 8.96638 0.016090 -0.000285 0.006562 1.21547 6.13586 8.96638 0.016090 0.000285 0.006562 7.13064 2.15569 1.82182 0.002201 0.012838 0.006337 7.13064 13.89991 1.82182 0.002201 -0.012838 0.006337 6.74100 3.69789 1.50364 -0.007311 0.016303 -0.022431 6.74100 12.35771 1.50364 -0.007311 -0.016303 -0.022431 5.72202 0.00000 3.87574 -0.003831 0.000000 0.000889 0.26318 0.00000 11.91722 -0.044938 0.000000 0.018899 4.39056 0.00000 4.71294 -0.024410 0.000000 0.003311 1.82622 0.00000 12.02747 0.003472 0.000000 0.027835 ----------------------------------------------------------------------------------- total drift: -0.104056 0.000000 0.108923 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.3990744156 eV energy without entropy= -680.3990744156 energy(sigma->0) = -680.39907442 d Force = 0.1449002E-02[ 0.124E-02, 0.166E-02] d Energy = 0.1475285E-02-0.263E-04 d Force =-0.6627421E+00[-0.661E+00,-0.665E+00] d Ewald =-0.6627415E+00-0.569E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001475 1 .order -0.001449 -0.001656 -0.001242 (g-gl).g = 0.104E-01 g.g = 0.105E-01 gl.gl = 0.772E-02 g(Force) = 0.105E-01 g(Stress)= 0.000E+00 ortho =-0.300E-03 gamma = 1.34201 trial = 0.16351 opt step = 0.65378 (harmonic = 0.65378) maximal distance =0.00719742 next E = -680.400910 (d E = -0.00331) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.1892821E-02 (-0.2149123E+00) number of electron 560.0000038 magnetization augmentation part 34.9579014 magnetization free energy = -0.670857965518E+03 energy without entropy= -0.670857965518E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4297554E-02 (-0.5010482E-02) number of electron 560.0000038 magnetization augmentation part 34.9569141 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9874 0.9874 free energy = -0.670862263072E+03 energy without entropy= -0.670862263072E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3239427E-03 (-0.1234576E-03) number of electron 560.0000038 magnetization augmentation part 34.9568457 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3856 1.0277 1.7436 free energy = -0.670861939129E+03 energy without entropy= -0.670861939129E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 223( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) : 0.4438155E-04 (-0.9560140E-04) number of electron 560.0000038 magnetization augmentation part 34.9568457 magnetization free energy = -0.670861894748E+03 energy without entropy= -0.670861894748E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0856 2 -39.8158 3 -39.6016 4 -39.6016 5 -39.9026 6 -40.5985 7 -40.5028 8 -40.5028 9 -44.2059 10 -44.2059 11 -42.3706 12 -42.3706 13 -42.3412 14 -42.3613 15 -42.3329 16 -42.3329 17 -99.0529 18 -99.0529 19 -98.7532 20 -98.7532 21 -97.1218 22 -97.1218 23 -97.1761 24 -97.1761 25 -98.1891 26 -98.3568 27 -98.2140 28 -98.2140 29 -98.0937 30 -97.5073 31 -98.1433 32 -98.1433 33 -78.3084 34 -78.3084 35 -78.5186 36 -78.5186 37 -78.4958 38 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-.533E+01 -.257E-04 0.150E-12 -.254E-03 ----------------------------------------------------------------------------------------------- 0.682E+02 0.303E-10 0.133E+03 0.270E-12 -.475E-12 0.674E-11 -.683E+02 0.000E+00 -.133E+03 0.912E-02 0.123E-11 0.165E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92030 8.02780 1.59014 0.007854 0.000000 -0.006139 4.43365 8.02780 4.11985 0.010475 0.000000 -0.012439 5.59686 13.18810 4.54647 0.000347 -0.008718 0.011485 5.59686 2.86750 4.54647 0.000347 0.008718 0.011485 0.04023 0.00000 4.20157 -0.000792 0.000000 0.010121 3.42810 0.00000 1.33285 0.001119 0.000000 0.002292 2.88241 4.94629 2.19991 -0.008218 0.004562 -0.005588 2.88241 11.10931 2.19991 -0.008218 -0.004562 -0.005588 8.88125 12.19488 3.26739 0.012010 -0.026934 -0.017831 8.88125 3.86072 3.26739 0.012010 0.026934 -0.017831 1.39472 12.17481 7.96931 -0.010080 -0.000734 -0.001058 1.39472 3.88079 7.96931 -0.010080 0.000734 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12.35860 1.50299 0.011087 -0.006135 -0.002315 5.72126 0.00000 3.87701 0.014171 0.000000 -0.043101 0.25716 0.00000 11.91495 -0.046045 0.000000 -0.004165 4.38980 0.00000 4.71422 0.045745 0.000000 0.010277 1.81874 0.00000 12.02787 -0.054557 0.000000 -0.046919 ----------------------------------------------------------------------------------- total drift: -0.045570 0.000000 0.084696 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4003591967 eV energy without entropy= -680.4003591967 energy(sigma->0) = -680.40035920 d Force = 0.8067646E-03[-0.211E-02, 0.372E-02] d Energy = 0.1284781E-02-0.478E-03 d Force =-0.1962977E+01[-0.194E+01,-0.198E+01] d Ewald =-0.1962979E+01 0.222E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7310994E-03 (-0.2808889E-01) number of electron 560.0000041 magnetization augmentation part 34.9559282 magnetization free energy = -0.670861208030E+03 energy without entropy= -0.670861208030E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.5750379E-03 (-0.6372986E-03) number of electron 560.0000041 magnetization augmentation part 34.9563258 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9389 0.9389 free energy = -0.670861783068E+03 energy without entropy= -0.670861783068E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 224( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1248 total energy-change (2. order) : 0.4127019E-04 (-0.1288308E-04) number of electron 560.0000041 magnetization augmentation part 34.9563258 magnetization free energy = -0.670861741798E+03 energy without entropy= -0.670861741798E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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9.28975 0.003932 0.000908 -0.016109 9.43146 10.69419 9.32122 0.013480 -0.000205 0.017616 9.43146 5.36141 9.32122 0.013480 0.000205 0.017616 1.21684 9.91941 8.96567 0.015481 0.005996 0.004555 1.21684 6.13619 8.96567 0.015481 -0.005996 0.004555 7.13077 2.15627 1.82201 -0.001468 -0.015607 0.002888 7.13077 13.89933 1.82201 -0.001468 0.015607 0.002888 6.74098 3.69732 1.50323 0.004252 0.009745 -0.009253 6.74098 12.35828 1.50323 0.004252 -0.009745 -0.009253 5.72154 0.00000 3.87655 0.007700 0.000000 -0.027575 0.25934 0.00000 11.91577 -0.048524 0.000000 0.002783 4.39007 0.00000 4.71376 0.021296 0.000000 0.007707 1.82144 0.00000 12.02772 -0.038796 0.000000 -0.022171 ----------------------------------------------------------------------------------- total drift: -0.060588 0.000000 0.119486 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4004889352 eV energy without entropy= -680.4004889352 energy(sigma->0) = -680.40048894 d Force = 0.2726969E-03[-0.218E-03, 0.763E-03] d Energy = 0.1297385E-03 0.143E-03 d Force = 0.7058442E+00[ 0.708E+00, 0.703E+00] d Ewald = 0.7058447E+00-0.468E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.1111647E-02 (-0.2130940E-01) number of electron 560.0000040 magnetization augmentation part 34.9567048 magnetization free energy = -0.670862894715E+03 energy without entropy= -0.670862894715E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.4874711E-03 (-0.5755608E-03) number of electron 560.0000040 magnetization augmentation part 34.9566764 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0983 1.0983 free energy = -0.670863382186E+03 energy without entropy= -0.670863382186E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 225( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.5803243E-04 (-0.1643096E-04) number of electron 560.0000040 magnetization augmentation part 34.9566764 magnetization free energy = -0.670863324154E+03 energy without entropy= -0.670863324154E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0855 2 -39.8160 3 -39.6001 4 -39.6001 5 -39.9040 6 -40.5991 7 -40.5024 8 -40.5024 9 -44.2063 10 -44.2063 11 -42.3717 12 -42.3717 13 -42.3457 14 -42.3644 15 -42.3316 16 -42.3316 17 -99.0554 18 -99.0554 19 -98.7541 20 -98.7541 21 -97.1220 22 -97.1220 23 -97.1748 24 -97.1748 25 -98.1890 26 -98.3550 27 -98.2130 28 -98.2130 29 -98.0963 30 -97.5078 31 -98.1434 32 -98.1434 33 -78.2965 34 -78.2965 35 -78.5116 36 -78.5116 37 -78.4911 38 -78.4911 39 -78.6721 40 -78.6721 41 -78.2948 42 -78.2948 43 -78.4440 44 -78.4440 45 -78.9647 46 -78.9647 47 -78.2851 48 -78.2851 49 -79.3601 50 -80.3007 51 -80.3007 52 -78.9124 53 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0.000E+00 -.132E+03 0.384E-01 0.260E-11 -.403E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92033 8.02780 1.59029 0.008449 0.000000 -0.006850 4.43362 8.02780 4.11957 0.013582 0.000000 -0.015726 5.59688 13.18797 4.54652 0.000995 -0.007601 0.011343 5.59688 2.86763 4.54652 0.000995 0.007601 0.011343 0.04031 0.00000 4.20178 0.000014 0.000000 0.004884 3.42823 0.00000 1.33277 0.000838 0.000000 0.002794 2.88228 4.94629 2.19988 -0.007583 0.004271 -0.006394 2.88228 11.10931 2.19988 -0.007583 -0.004271 -0.006394 8.88138 12.19458 3.26728 0.009837 -0.019527 -0.010023 8.88138 3.86102 3.26728 0.009837 0.019527 -0.010023 1.39463 12.17463 7.96916 -0.006850 -0.001060 -0.000639 1.39463 3.88097 7.96916 -0.006850 0.001060 -0.000639 8.40528 0.00000 8.23588 -0.006718 0.000000 -0.022824 3.47712 8.02780 8.01087 -0.009014 0.000000 -0.011506 6.13508 11.81862 8.21645 0.007318 0.008483 -0.001844 6.13508 4.23698 8.21645 0.007318 -0.008483 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12.02759 -0.023206 0.000000 -0.017180 ----------------------------------------------------------------------------------- total drift: -0.093304 0.000000 0.069724 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4019209826 eV energy without entropy= -680.4019209826 energy(sigma->0) = -680.40192098 d Force = 0.1454373E-02[ 0.860E-03, 0.205E-02] d Energy = 0.1432047E-02 0.223E-04 d Force =-0.7377654E+00[-0.738E+00,-0.737E+00] d Ewald =-0.7377653E+00-0.161E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001432 1 .order -0.001454 -0.002049 -0.000860 (g-gl).g = 0.626E-02 g.g = 0.833E-02 gl.gl = 0.105E-01 g(Force) = 0.833E-02 g(Stress)= 0.000E+00 ortho = 0.123E-02 gamma = 0.59464 trial = 0.22610 opt step = 0.38962 (harmonic = 0.38962) maximal distance =0.00289844 next E = -680.402254 (d E = -0.00177) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1505761E-03 (-0.1064672E-01) number of electron 560.0000038 magnetization augmentation part 34.9570492 magnetization free energy = -0.670863532762E+03 energy without entropy= -0.670863532762E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2003154E-03 (-0.2642863E-03) number of electron 560.0000038 magnetization augmentation part 34.9570884 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1776 1.1776 free energy = -0.670863733078E+03 energy without entropy= -0.670863733078E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 226( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1184 total energy-change (2. order) : 0.2590294E-04 (-0.8841519E-05) number of electron 560.0000038 magnetization augmentation part 34.9570884 magnetization free energy = -0.670863707175E+03 energy without entropy= -0.670863707175E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii 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loop because EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130447 Edisp (eV): -9.53849 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127645.53513126907.86463************ -0.00000 0.00000 703.13579 Hartree136641.70132136597.81255************ -0.00000 -0.00000 441.72526 E(xc) -2505.50848 -2509.37654 -2506.59718 0.00000 -0.00000 2.12518 Local ************************255105.17579 0.00000 -0.00000 -1097.90517 n-local -683.16908 -691.69551 -680.91807 0.00000 0.00000 -2.88030 augment 154.16061 169.92496 156.24256 -0.00000 -0.00000 -2.47384 Kinetic 10152.00598 10373.01722 10183.45449 0.00000 0.00000 -43.95395 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69216 -11.22660 -8.35061 -0.00000 0.00000 0.44544 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4.50851 2.62017 9.34100 -0.003332 -0.000277 -0.006363 6.01409 14.07424 9.28862 -0.017288 -0.013701 -0.030404 6.01409 1.98136 9.28862 -0.017288 0.013701 -0.030404 9.43340 10.69401 9.32370 0.014508 -0.000603 0.017241 9.43340 5.36159 9.32370 0.014508 0.000603 0.017241 1.21815 9.91927 8.96522 0.010083 0.011030 0.003093 1.21815 6.13633 8.96522 0.010083 -0.011030 0.003093 7.13083 2.15640 1.82220 0.000774 -0.015753 0.005291 7.13083 13.89920 1.82220 0.000774 0.015753 0.005291 6.74105 3.69709 1.50274 0.017178 0.001320 0.004131 6.74105 12.35851 1.50274 0.017178 -0.001320 0.004131 5.72132 0.00000 3.87663 0.003456 0.000000 -0.014705 0.25558 0.00000 11.91475 0.004993 0.000000 -0.039384 4.39011 0.00000 4.71450 0.017693 0.000000 0.007563 1.81718 0.00000 12.02750 -0.015948 0.000000 -0.016420 ----------------------------------------------------------------------------------- total drift: -0.117720 0.000000 0.112156 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4021946666 eV energy without entropy= -680.4021946666 energy(sigma->0) = -680.40219467 d Force = 0.3138421E-03[ 0.578E-05, 0.622E-03] d Energy = 0.2736841E-03 0.402E-04 d Force =-0.5340488E+00[-0.534E+00,-0.534E+00] d Ewald =-0.5340507E+00 0.193E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1280074E-02 (-0.2242671E-01) number of electron 560.0000037 magnetization augmentation part 34.9581449 magnetization free energy = -0.670865013151E+03 energy without entropy= -0.670865013151E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4595363E-03 (-0.5372851E-03) number of electron 560.0000037 magnetization augmentation part 34.9576124 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0605 1.0605 free energy = -0.670865472688E+03 energy without entropy= -0.670865472688E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 227( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.3078330E-04 (-0.1540845E-04) number of electron 560.0000037 magnetization augmentation part 34.9576124 magnetization free energy = -0.670865441904E+03 energy without entropy= -0.670865441904E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0893 2 -39.8189 3 -39.5974 4 -39.5974 5 -39.9091 6 -40.5992 7 -40.5026 8 -40.5026 9 -44.2071 10 -44.2071 11 -42.3736 12 -42.3736 13 -42.3529 14 -42.3696 15 -42.3296 16 -42.3296 17 -99.0589 18 -99.0589 19 -98.7588 20 -98.7588 21 -97.1194 22 -97.1194 23 -97.1725 24 -97.1725 25 -98.1895 26 -98.3554 27 -98.2122 28 -98.2122 29 -98.0996 30 -97.5087 31 -98.1452 32 -98.1452 33 -78.2926 34 -78.2926 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-.659E+01 0.000E+00 -.536E+01 0.221E-02 -.267E-13 -.127E-02 ----------------------------------------------------------------------------------------------- 0.676E+02 0.480E-10 0.133E+03 -.126E-11 -.271E-12 -.398E-11 -.678E+02 0.000E+00 -.133E+03 0.351E-01 0.946E-11 0.358E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92092 8.02780 1.58890 0.009295 0.000000 -0.005905 4.43480 8.02780 4.11979 0.013267 0.000000 -0.020612 5.59691 13.18793 4.54715 -0.001410 -0.007276 0.008444 5.59691 2.86767 4.54715 -0.001410 0.007276 0.008444 0.03991 0.00000 4.20120 0.002154 0.000000 0.005081 3.42771 0.00000 1.33329 -0.000657 0.000000 0.003314 2.88231 4.94661 2.19951 -0.007261 0.003419 -0.005628 2.88231 11.10899 2.19951 -0.007261 -0.003419 -0.005628 8.88142 12.19466 3.26710 0.011065 -0.019502 -0.007915 8.88142 3.86094 3.26710 0.011065 0.019502 -0.007915 1.39428 12.17570 7.96993 -0.004657 -0.002486 0.001376 1.39428 3.87990 7.96993 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0.001324 6.74131 12.35862 1.50255 0.013195 -0.004678 0.001324 5.72125 0.00000 3.87649 -0.002616 0.000000 -0.000647 0.25369 0.00000 11.91373 -0.009903 0.000000 -0.029666 4.39036 0.00000 4.71499 -0.003391 0.000000 0.004951 1.81476 0.00000 12.02717 -0.003851 0.000000 -0.006624 ----------------------------------------------------------------------------------- total drift: -0.125731 0.000000 0.115314 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4033541763 eV energy without entropy= -680.4033541763 energy(sigma->0) = -680.40335418 d Force = 0.1178795E-02[ 0.851E-03, 0.151E-02] d Energy = 0.1159510E-02 0.193E-04 d Force =-0.1079071E+00[-0.107E+00,-0.109E+00] d Ewald =-0.1079085E+00 0.136E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001160 1 .order -0.001179 -0.001507 -0.000851 (g-gl).g = 0.653E-02 g.g = 0.580E-02 gl.gl = 0.833E-02 g(Force) = 0.580E-02 g(Stress)= 0.000E+00 ortho = 0.354E-04 gamma = 0.78377 trial = 0.25880 opt step = 0.59422 (harmonic = 0.59422) maximal distance =0.00383132 next E = -680.403925 (d E = -0.00173) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.5529394E-03 (-0.3746127E-01) number of electron 560.0000035 magnetization augmentation part 34.9591871 magnetization free energy = -0.670866025627E+03 energy without entropy= -0.670866025627E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7439851E-03 (-0.8839235E-03) number of electron 560.0000035 magnetization augmentation part 34.9584430 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0736 1.0736 free energy = -0.670866769612E+03 energy without entropy= -0.670866769612E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 228( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.5230708E-04 (-0.2953945E-04) number of electron 560.0000035 magnetization augmentation part 34.9584430 magnetization free energy = -0.670866717305E+03 energy without entropy= -0.670866717305E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0913 2 -39.8185 3 -39.5950 4 -39.5950 5 -39.9085 6 -40.5979 7 -40.5011 8 -40.5011 9 -44.2063 10 -44.2063 11 -42.3697 12 -42.3697 13 -42.3529 14 -42.3706 15 -42.3287 16 -42.3287 17 -99.0586 18 -99.0586 19 -98.7599 20 -98.7599 21 -97.1177 22 -97.1177 23 -97.1713 24 -97.1713 25 -98.1885 26 -98.3549 27 -98.2101 28 -98.2101 29 -98.1011 30 -97.5080 31 -98.1447 32 -98.1447 33 -78.2931 34 -78.2931 35 -78.5059 36 -78.5059 37 -78.4983 38 -78.4983 39 -78.6843 40 -78.6843 41 -78.3122 42 -78.3122 43 -78.4390 44 -78.4390 45 -78.9596 46 -78.9596 47 -78.2873 48 -78.2873 49 -79.3619 50 -80.2977 51 -80.2977 52 -78.9167 53 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0.518E-12 0.153E-11 -.674E+02 0.000E+00 -.133E+03 0.411E-01 0.506E-11 0.177E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92141 8.02780 1.58785 0.006470 0.000000 -0.004300 4.43573 8.02780 4.11982 0.011284 0.000000 -0.023051 5.59693 13.18784 4.54767 -0.001558 -0.006992 0.003615 5.59693 2.86776 4.54767 -0.001558 0.006992 0.003615 0.03965 0.00000 4.20082 0.002233 0.000000 0.005201 3.42735 0.00000 1.33367 -0.000275 0.000000 0.002441 2.88227 4.94687 2.19920 -0.009015 0.001803 -0.004702 2.88227 11.10873 2.19920 -0.009015 -0.001803 -0.004702 8.88153 12.19456 3.26688 0.009626 -0.014727 -0.002754 8.88153 3.86104 3.26688 0.009626 0.014727 -0.002754 1.39398 12.17646 7.97049 -0.001931 -0.005856 0.002882 1.39398 3.87914 7.97049 -0.001931 0.005856 0.002882 8.40342 0.00000 8.23630 -0.002927 0.000000 -0.024819 3.47727 8.02780 8.00946 -0.020355 0.000000 0.004327 6.13618 11.81854 8.21567 0.009203 -0.007198 0.009999 6.13618 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-0.031693 0.000000 0.001562 1.81162 0.00000 12.02675 0.011448 0.000000 0.006013 ----------------------------------------------------------------------------------- total drift: -0.077923 0.000000 0.123571 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4038835485 eV energy without entropy= -680.4038835485 energy(sigma->0) = -680.40388355 d Force = 0.5012114E-03[-0.100E-03, 0.110E-02] d Energy = 0.5293721E-03-0.282E-04 d Force =-0.1380317E+00[-0.137E+00,-0.139E+00] d Ewald =-0.1380304E+00-0.127E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1159051E-02 (-0.1604935E-01) number of electron 560.0000034 magnetization augmentation part 34.9583509 magnetization free energy = -0.670867928663E+03 energy without entropy= -0.670867928663E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.2933777E-03 (-0.3467049E-03) number of electron 560.0000034 magnetization augmentation part 34.9583782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0439 1.0439 free energy = -0.670868222041E+03 energy without entropy= -0.670868222041E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 229( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.1716748E-04 (-0.1008288E-04) number of electron 560.0000034 magnetization augmentation part 34.9583782 magnetization free energy = -0.670868204873E+03 energy without entropy= -0.670868204873E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.0933 2 -39.8175 3 -39.5934 4 -39.5934 5 -39.9068 6 -40.5968 7 -40.4998 8 -40.4998 9 -44.2062 10 -44.2062 11 -42.3676 12 -42.3676 13 -42.3504 14 -42.3698 15 -42.3287 16 -42.3287 17 -99.0581 18 -99.0581 19 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8.96464 0.009545 0.012299 0.003387 1.22071 6.13601 8.96464 0.009545 -0.012299 0.003387 7.13100 2.15607 1.82280 0.001975 0.005100 0.009177 7.13100 13.89953 1.82280 0.001975 -0.005100 0.009177 6.74190 3.69682 1.50210 0.004184 0.009747 -0.004822 6.74190 12.35878 1.50210 0.004184 -0.009747 -0.004822 5.72102 0.00000 3.87633 -0.008689 0.000000 0.011513 0.24945 0.00000 11.91144 -0.048090 0.000000 -0.003752 4.39063 0.00000 4.71602 -0.022517 0.000000 0.001497 1.80973 0.00000 12.02653 0.011408 0.000000 0.009067 ----------------------------------------------------------------------------------- total drift: -0.122587 0.000000 0.123678 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4050166819 eV energy without entropy= -680.4050166819 energy(sigma->0) = -680.40501668 d Force = 0.1116016E-02[ 0.955E-03, 0.128E-02] d Energy = 0.1133133E-02-0.171E-04 d Force = 0.1517744E+01[ 0.152E+01, 0.152E+01] d Ewald = 0.1517744E+01-0.471E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001133 1 .order -0.001116 -0.001277 -0.000955 (g-gl).g = 0.778E-02 g.g = 0.847E-02 gl.gl = 0.580E-02 g(Force) = 0.847E-02 g(Stress)= 0.000E+00 ortho =-0.298E-03 gamma = 1.34181 trial = 0.15820 opt step = 0.62760 (harmonic = 0.62760) maximal distance =0.00573736 next E = -680.406416 (d E = -0.00253) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.4692741E-03 (-0.1430406E+00) number of electron 560.0000030 magnetization augmentation part 34.9575803 magnetization free energy = -0.670867752766E+03 energy without entropy= -0.670867752766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1632 total energy-change (2. order) :-0.2793763E-02 (-0.3210870E-02) number of electron 560.0000030 magnetization augmentation part 34.9578381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0145 1.0145 free energy = -0.670870546530E+03 energy without entropy= -0.670870546530E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.2032941E-03 (-0.8567910E-04) number of electron 560.0000030 magnetization augmentation part 34.9570420 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3858 1.0552 1.7163 free energy = -0.670870343235E+03 energy without entropy= -0.670870343235E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 230( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) : 0.4212714E-04 (-0.5104836E-04) number of electron 560.0000030 magnetization augmentation part 34.9570420 magnetization free energy = -0.670870301108E+03 energy without entropy= -0.670870301108E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1005 2 -39.8134 3 -39.5919 4 -39.5919 5 -39.9013 6 -40.5952 7 -40.4987 8 -40.4987 9 -44.2094 10 -44.2094 11 -42.3670 12 -42.3670 13 -42.3412 14 -42.3645 15 -42.3337 16 -42.3337 17 -99.0588 18 -99.0588 19 -98.7576 20 -98.7576 21 -97.1169 22 -97.1169 23 -97.1714 24 -97.1714 25 -98.1859 26 -98.3602 27 -98.2105 28 -98.2105 29 -98.0995 30 -97.5076 31 -98.1443 32 -98.1443 33 -78.3155 34 -78.3155 35 -78.5237 36 -78.5237 37 -78.5075 38 -78.5075 39 -78.6596 40 -78.6596 41 -78.2931 42 -78.2931 43 -78.4341 44 -78.4341 45 -78.9547 46 -78.9547 47 -78.2769 48 -78.2769 49 -79.3589 50 -80.3031 51 -80.3031 52 -78.9137 53 -78.9137 54 -79.0302 55 -79.0302 56 -80.0018 57 -80.0018 58 -76.9680 59 -76.9680 60 -76.9177 61 -76.9177 62 -76.8424 63 -76.8424 64 -77.0119 65 -77.0119 66 -77.1494 67 -77.1494 68 -76.8946 69 -76.8946 70 -76.1939 71 -76.1939 72 -76.2456 73 -76.2456 74 -78.5545 75 -78.6073 76 -78.0008 77 -80.2179 78 -80.2179 79 -78.1623 80 -78.1623 81 -78.5101 82 -78.5101 83 -80.3614 84 -80.3614 85 -79.5635 86 -77.9727 87 -43.4342 88 -43.1835 89 -43.3138 90 -43.3138 91 -43.5544 92 -43.5544 93 -42.7717 94 -42.7717 95 -42.4186 96 -42.4186 97 -42.4808 98 -42.4808 99 -42.8820 100 -42.8820 101 -43.6478 102 -43.6478 103 -42.6739 104 -42.6739 105 -42.3644 106 -42.5357 107 -42.3166 108 -40.8990 109 -42.5509 110 -42.2939 111 -43.2311 112 -43.2311 113 -43.4138 114 -43.4138 115 -41.7809 116 -41.7809 117 -41.4323 118 -41.4323 119 -42.1050 120 -42.1050 121 -41.3765 122 -41.3765 123 -43.6713 124 -43.6713 125 -43.8072 126 -43.8072 127 -42.9047 128 -41.7994 129 -43.4424 130 -42.0585 E-fermi : -2.6544 XC(G=0): -3.8822 alpha+bet : -3.0568 Fermi energy: -2.6544349570 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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-12.6549 2.00000 102 -12.5578 2.00000 103 -12.4208 2.00000 104 -12.3702 2.00000 105 -12.2475 2.00000 106 -12.2401 2.00000 107 -12.1586 2.00000 108 -12.0266 2.00000 109 -11.8522 2.00000 110 -11.8388 2.00000 111 -11.7208 2.00000 112 -11.6422 2.00000 113 -11.6387 2.00000 114 -11.5913 2.00000 115 -11.5325 2.00000 116 -11.3561 2.00000 117 -11.3095 2.00000 118 -11.1926 2.00000 119 -11.0754 2.00000 120 -11.0114 2.00000 121 -10.9554 2.00000 122 -10.9513 2.00000 123 -10.8816 2.00000 124 -10.8387 2.00000 125 -10.7412 2.00000 126 -10.7401 2.00000 127 -10.7041 2.00000 128 -10.6577 2.00000 129 -10.5929 2.00000 130 -10.5920 2.00000 131 -10.4925 2.00000 132 -10.4316 2.00000 133 -10.3852 2.00000 134 -10.2177 2.00000 135 -10.1860 2.00000 136 -10.0989 2.00000 137 -10.0843 2.00000 138 -10.0563 2.00000 139 -9.9643 2.00000 140 -9.9634 2.00000 141 -9.6981 2.00000 142 -9.6575 2.00000 143 -9.5092 2.00000 144 -9.4244 2.00000 145 -9.3661 2.00000 146 -9.3642 2.00000 147 -9.3516 2.00000 148 -9.2685 2.00000 149 -9.2153 2.00000 150 -8.9644 2.00000 151 -8.9622 2.00000 152 -8.8963 2.00000 153 -8.8834 2.00000 154 -8.6659 2.00000 155 -8.4067 2.00000 156 -8.3719 2.00000 157 -8.3544 2.00000 158 -8.3074 2.00000 159 -8.2181 2.00000 160 -8.1558 2.00000 161 -8.0340 2.00000 162 -8.0019 2.00000 163 -7.9528 2.00000 164 -7.8832 2.00000 165 -7.8799 2.00000 166 -7.8246 2.00000 167 -7.8038 2.00000 168 -7.7653 2.00000 169 -7.7228 2.00000 170 -7.6439 2.00000 171 -7.6350 2.00000 172 -7.5728 2.00000 173 -7.4953 2.00000 174 -7.4561 2.00000 175 -7.4508 2.00000 176 -7.3383 2.00000 177 -7.3284 2.00000 178 -7.2855 2.00000 179 -7.2832 2.00000 180 -7.2438 2.00000 181 -7.2102 2.00000 182 -7.2079 2.00000 183 -7.1707 2.00000 184 -7.1041 2.00000 185 -7.0819 2.00000 186 -7.0617 2.00000 187 -6.9847 2.00000 188 -6.9668 2.00000 189 -6.9287 2.00000 190 -6.9147 2.00000 191 -6.8967 2.00000 192 -6.8367 2.00000 193 -6.7670 2.00000 194 -6.7228 2.00000 195 -6.6963 2.00000 196 -6.6646 2.00000 197 -6.6275 2.00000 198 -6.5533 2.00000 199 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300 2.2457 0.00000 301 2.3362 0.00000 302 2.3833 0.00000 303 2.4368 0.00000 304 2.4642 0.00000 305 2.5674 0.00000 306 2.6383 0.00000 307 2.6990 0.00000 308 2.7757 0.00000 309 2.7916 0.00000 310 2.8083 0.00000 311 2.8462 0.00000 312 2.8546 0.00000 313 2.8993 0.00000 314 2.9613 0.00000 315 3.0443 0.00000 316 3.0457 0.00000 317 3.1354 0.00000 318 3.1527 0.00000 319 3.1595 0.00000 320 3.1913 0.00000 321 3.2796 0.00000 322 3.2830 0.00000 323 3.3342 0.00000 324 3.3695 0.00000 325 3.4225 0.00000 326 3.4233 0.00000 327 3.4907 0.00000 328 3.4915 0.00000 329 3.5572 0.00000 330 3.5576 0.00000 331 3.6119 0.00000 332 3.6606 0.00000 333 3.6616 0.00000 334 3.7082 0.00000 335 3.7221 0.00000 336 3.7311 0.00000 337 3.7783 0.00000 338 3.8016 0.00000 339 3.8725 0.00000 340 3.8856 0.00000 341 3.9087 0.00000 342 3.9251 0.00000 343 3.9928 0.00000 344 4.0100 0.00000 345 4.0201 0.00000 346 4.0436 0.00000 347 4.0487 0.00000 348 4.0821 0.00000 349 4.1074 0.00000 350 4.1132 0.00000 351 4.1846 0.00000 352 4.1864 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8008 2.00000 2 -33.3100 2.00000 3 -33.2215 2.00000 4 -33.2214 2.00000 5 -32.6184 2.00000 6 -32.5423 2.00000 7 -32.3350 2.00000 8 -32.3346 2.00000 9 -27.4821 2.00000 10 -27.4747 2.00000 11 -27.1084 2.00000 12 -27.1013 2.00000 13 -25.5332 2.00000 14 -25.5267 2.00000 15 -25.4849 2.00000 16 -25.4794 2.00000 17 -25.0010 2.00000 18 -24.9992 2.00000 19 -24.7951 2.00000 20 -24.7923 2.00000 21 -24.7605 2.00000 22 -24.7586 2.00000 23 -24.5210 2.00000 24 -24.5193 2.00000 25 -24.2364 2.00000 26 -24.0749 2.00000 27 -23.7304 2.00000 28 -23.7029 2.00000 29 -23.6983 2.00000 30 -23.6844 2.00000 31 -23.3755 2.00000 32 -23.3291 2.00000 33 -23.3287 2.00000 34 -23.2808 2.00000 35 -23.2799 2.00000 36 -23.2754 2.00000 37 -23.1667 2.00000 38 -23.1488 2.00000 39 -23.0686 2.00000 40 -23.0634 2.00000 41 -23.0342 2.00000 42 -22.9903 2.00000 43 -22.9237 2.00000 44 -22.9000 2.00000 45 -22.8690 2.00000 46 -22.7766 2.00000 47 -22.7749 2.00000 48 -22.7607 2.00000 49 -22.7596 2.00000 50 -22.4460 2.00000 51 -21.4520 2.00000 52 -21.4415 2.00000 53 -21.3823 2.00000 54 -21.3762 2.00000 55 -21.3551 2.00000 56 -21.3472 2.00000 57 -21.3165 2.00000 58 -21.2974 2.00000 59 -21.2968 2.00000 60 -21.2787 2.00000 61 -21.2646 2.00000 62 -21.2497 2.00000 63 -17.9982 2.00000 64 -17.9119 2.00000 65 -17.8446 2.00000 66 -17.7920 2.00000 67 -17.7864 2.00000 68 -17.6889 2.00000 69 -17.6774 2.00000 70 -17.3096 2.00000 71 -17.2431 2.00000 72 -17.1507 2.00000 73 -17.1458 2.00000 74 -16.8390 2.00000 75 -16.7925 2.00000 76 -16.7650 2.00000 77 -16.7396 2.00000 78 -16.7246 2.00000 79 -16.7185 2.00000 80 -16.6472 2.00000 81 -16.6463 2.00000 82 -16.5656 2.00000 83 -16.1455 2.00000 84 -16.1376 2.00000 85 -16.0817 2.00000 86 -16.0489 2.00000 87 -16.0426 2.00000 88 -16.0231 2.00000 89 -15.8962 2.00000 90 -15.8806 2.00000 91 -15.8593 2.00000 92 -15.8506 2.00000 93 -15.8379 2.00000 94 -15.8320 2.00000 95 -13.4014 2.00000 96 -13.2477 2.00000 97 -13.1864 2.00000 98 -13.1268 2.00000 99 -13.0626 2.00000 100 -12.9225 2.00000 101 -12.6512 2.00000 102 -12.5575 2.00000 103 -12.4176 2.00000 104 -12.3683 2.00000 105 -12.2473 2.00000 106 -12.2388 2.00000 107 -12.1588 2.00000 108 -12.0244 2.00000 109 -11.8681 2.00000 110 -11.8669 2.00000 111 -11.7378 2.00000 112 -11.6389 2.00000 113 -11.6153 2.00000 114 -11.5176 2.00000 115 -11.5169 2.00000 116 -11.3503 2.00000 117 -11.3193 2.00000 118 -11.2146 2.00000 119 -11.0823 2.00000 120 -11.0456 2.00000 121 -10.9175 2.00000 122 -10.8970 2.00000 123 -10.8844 2.00000 124 -10.8324 2.00000 125 -10.8040 2.00000 126 -10.8022 2.00000 127 -10.7465 2.00000 128 -10.6519 2.00000 129 -10.5846 2.00000 130 -10.5653 2.00000 131 -10.4451 2.00000 132 -10.4192 2.00000 133 -10.3734 2.00000 134 -10.1908 2.00000 135 -10.1728 2.00000 136 -10.0965 2.00000 137 -10.0927 2.00000 138 -10.0594 2.00000 139 -9.9783 2.00000 140 -9.9595 2.00000 141 -9.7164 2.00000 142 -9.6782 2.00000 143 -9.5213 2.00000 144 -9.4281 2.00000 145 -9.4051 2.00000 146 -9.3573 2.00000 147 -9.2943 2.00000 148 -9.2640 2.00000 149 -9.1037 2.00000 150 -9.0435 2.00000 151 -8.9587 2.00000 152 -8.9308 2.00000 153 -8.8895 2.00000 154 -8.6410 2.00000 155 -8.4500 2.00000 156 -8.3969 2.00000 157 -8.3744 2.00000 158 -8.2856 2.00000 159 -8.2095 2.00000 160 -8.1492 2.00000 161 -7.9901 2.00000 162 -7.9822 2.00000 163 -7.9438 2.00000 164 -7.9302 2.00000 165 -7.9018 2.00000 166 -7.8273 2.00000 167 -7.7698 2.00000 168 -7.7595 2.00000 169 -7.7193 2.00000 170 -7.6335 2.00000 171 -7.6212 2.00000 172 -7.5609 2.00000 173 -7.5045 2.00000 174 -7.4764 2.00000 175 -7.4742 2.00000 176 -7.4070 2.00000 177 -7.3926 2.00000 178 -7.2775 2.00000 179 -7.2220 2.00000 180 -7.2052 2.00000 181 -7.1766 2.00000 182 -7.1636 2.00000 183 -7.1096 2.00000 184 -7.0788 2.00000 185 -7.0707 2.00000 186 -7.0396 2.00000 187 -7.0172 2.00000 188 -6.9481 2.00000 189 -6.9452 2.00000 190 -6.8987 2.00000 191 -6.8939 2.00000 192 -6.8181 2.00000 193 -6.8176 2.00000 194 -6.7295 2.00000 195 -6.7273 2.00000 196 -6.7101 2.00000 197 -6.6672 2.00000 198 -6.5523 2.00000 199 -6.4749 2.00000 200 -6.3892 2.00000 201 -6.3404 2.00000 202 -6.3042 2.00000 203 -6.2652 2.00000 204 -6.2342 2.00000 205 -6.1908 2.00000 206 -6.1548 2.00000 207 -6.1231 2.00000 208 -6.0912 2.00000 209 -6.0633 2.00000 210 -6.0412 2.00000 211 -6.0383 2.00000 212 -6.0372 2.00000 213 -6.0220 2.00000 214 -6.0177 2.00000 215 -5.9992 2.00000 216 -5.9821 2.00000 217 -5.9763 2.00000 218 -5.9676 2.00000 219 -5.9432 2.00000 220 -5.9233 2.00000 221 -5.8651 2.00000 222 -5.8551 2.00000 223 -5.8513 2.00000 224 -5.8255 2.00000 225 -5.7941 2.00000 226 -5.7756 2.00000 227 -5.7709 2.00000 228 -5.7641 2.00000 229 -5.7249 2.00000 230 -5.6880 2.00000 231 -5.6741 2.00000 232 -5.6540 2.00000 233 -5.5994 2.00000 234 -5.4772 2.00000 235 -5.4631 2.00000 236 -5.4603 2.00000 237 -5.3682 2.00000 238 -5.3297 2.00000 239 -5.2704 2.00000 240 -5.2637 2.00000 241 -5.1712 2.00000 242 -5.1609 2.00000 243 -5.1520 2.00000 244 -5.1496 2.00000 245 -5.1333 2.00000 246 -5.1166 2.00000 247 -5.1105 2.00000 248 -5.1013 2.00000 249 -5.0756 2.00000 250 -5.0492 2.00000 251 -5.0356 2.00000 252 -5.0079 2.00000 253 -4.9994 2.00000 254 -4.9637 2.00000 255 -4.9065 2.00000 256 -4.8951 2.00000 257 -4.8915 2.00000 258 -4.8789 2.00000 259 -4.8246 2.00000 260 -4.8172 2.00000 261 -4.8020 2.00000 262 -4.7535 2.00000 263 -4.7498 2.00000 264 -4.7147 2.00000 265 -4.6955 2.00000 266 -4.5763 2.00000 267 -4.4895 2.00000 268 -4.3895 2.00000 269 -3.8026 2.00000 270 -3.6828 2.00000 271 -3.6354 2.00000 272 -3.5382 2.00000 273 -3.1082 2.00000 274 -3.0735 2.00000 275 -3.0485 2.00000 276 -3.0325 2.00000 277 -2.9983 2.00000 278 -2.9418 2.00000 279 -2.9405 2.00000 280 -2.9192 2.00000 281 -0.0758 0.00000 282 -0.0430 0.00000 283 0.5444 0.00000 284 0.7132 0.00000 285 0.7428 0.00000 286 0.9038 0.00000 287 0.9394 0.00000 288 1.2228 0.00000 289 1.5995 0.00000 290 1.7069 0.00000 291 1.7174 0.00000 292 1.7762 0.00000 293 1.8630 0.00000 294 1.8809 0.00000 295 1.9641 0.00000 296 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----------------------------------------------------------------------------------- total drift: -0.061485 0.000000 0.098112 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4060592473 eV energy without entropy= -680.4060592473 energy(sigma->0) = -680.40605925 d Force = 0.7530317E-03[-0.133E-02, 0.283E-02] d Energy = 0.1042565E-02-0.290E-03 d Force = 0.4528781E+01[ 0.455E+01, 0.451E+01] d Ewald = 0.4528781E+01-0.530E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.5661407E-03 (-0.1455929E-01) number of electron 560.0000031 magnetization augmentation part 34.9571036 magnetization free energy = -0.670869777095E+03 energy without entropy= -0.670869777095E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2957449E-03 (-0.3253337E-03) number of electron 560.0000031 magnetization augmentation part 34.9571585 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9603 0.9603 free energy = -0.670870072840E+03 energy without entropy= -0.670870072840E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 231( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.2162154E-04 (-0.6946632E-05) number of electron 560.0000031 magnetization augmentation part 34.9571585 magnetization free energy = -0.670870051218E+03 energy without entropy= -0.670870051218E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1009 2 -39.8127 3 -39.5923 4 -39.5923 5 -39.9011 6 -40.5955 7 -40.4985 8 -40.4985 9 -44.2094 10 -44.2094 11 -42.3676 12 -42.3676 13 -42.3412 14 -42.3641 15 -42.3336 16 -42.3336 17 -99.0586 18 -99.0586 19 -98.7576 20 -98.7576 21 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9.91991 8.96435 0.015141 0.008591 0.005742 1.22216 6.13569 8.96435 0.015141 -0.008591 0.005742 7.13113 2.15599 1.82325 -0.002551 -0.002197 0.005063 7.13113 13.89961 1.82325 -0.002551 0.002197 0.005063 6.74243 3.69679 1.50174 -0.003033 0.010552 -0.009401 6.74243 12.35881 1.50174 -0.003033 -0.010552 -0.009401 5.72074 0.00000 3.87636 -0.003911 0.000000 -0.002972 0.24583 0.00000 11.90949 -0.087188 0.000000 0.022934 4.39054 0.00000 4.71684 -0.002748 0.000000 0.001007 1.80590 0.00000 12.02609 0.010112 0.000000 0.014566 ----------------------------------------------------------------------------------- total drift: -0.124204 0.000000 0.167444 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4061458516 eV energy without entropy= -680.4061458516 energy(sigma->0) = -680.40614585 d Force = 0.1612080E-03[-0.101E-03, 0.424E-03] d Energy = 0.8660424E-04 0.746E-04 d Force =-0.1449047E+01[-0.145E+01,-0.145E+01] d Ewald =-0.1449049E+01 0.115E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9094551E-03 (-0.1857471E-01) number of electron 560.0000030 magnetization augmentation part 34.9563044 magnetization free energy = -0.670870982295E+03 energy without entropy= -0.670870982295E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.4217739E-03 (-0.4937186E-03) number of electron 560.0000030 magnetization augmentation part 34.9571234 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0214 1.0214 free energy = -0.670871404069E+03 energy without entropy= -0.670871404069E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 232( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) : 0.4924506E-04 (-0.1317025E-04) number of electron 560.0000030 magnetization augmentation part 34.9571234 magnetization free energy = -0.670871354824E+03 energy without entropy= -0.670871354824E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1024 2 -39.8141 3 -39.5912 4 -39.5912 5 -39.9024 6 -40.5954 7 -40.4994 8 -40.4994 9 -44.2101 10 -44.2101 11 -42.3684 12 -42.3684 13 -42.3429 14 -42.3657 15 -42.3310 16 -42.3310 17 -99.0589 18 -99.0589 19 -98.7565 20 -98.7565 21 -97.1166 22 -97.1166 23 -97.1711 24 -97.1711 25 -98.1869 26 -98.3604 27 -98.2099 28 -98.2099 29 -98.0997 30 -97.5086 31 -98.1459 32 -98.1459 33 -78.2993 34 -78.2993 35 -78.5229 36 -78.5229 37 -78.5000 38 -78.5000 39 -78.6694 40 -78.6694 41 -78.2983 42 -78.2983 43 -78.4361 44 -78.4361 45 -78.9541 46 -78.9541 47 -78.2795 48 -78.2795 49 -79.3593 50 -80.3036 51 -80.3036 52 -78.9153 53 -78.9153 54 -79.0286 55 -79.0286 56 -80.0038 57 -80.0038 58 -76.9706 59 -76.9706 60 -76.9150 61 -76.9150 62 -76.8428 63 -76.8428 64 -77.0177 65 -77.0177 66 -77.1526 67 -77.1526 68 -76.8944 69 -76.8944 70 -76.1898 71 -76.1898 72 -76.2408 73 -76.2408 74 -78.5542 75 -78.6088 76 -78.0039 77 -80.2189 78 -80.2189 79 -78.1628 80 -78.1628 81 -78.5088 82 -78.5088 83 -80.3613 84 -80.3613 85 -79.5635 86 -77.9692 87 -43.4329 88 -43.1895 89 -43.3135 90 -43.3135 91 -43.5552 92 -43.5552 93 -42.7803 94 -42.7803 95 -42.4157 96 -42.4157 97 -42.4738 98 -42.4738 99 -42.8931 100 -42.8931 101 -43.6499 102 -43.6499 103 -42.6752 104 -42.6752 105 -42.3664 106 -42.5302 107 -42.3191 108 -40.9024 109 -42.5525 110 -42.2954 111 -43.2316 112 -43.2316 113 -43.4111 114 -43.4111 115 -41.7817 116 -41.7817 117 -41.4285 118 -41.4285 119 -42.1078 120 -42.1078 121 -41.3743 122 -41.3743 123 -43.6728 124 -43.6728 125 -43.8039 126 -43.8039 127 -42.9055 128 -41.7825 129 -43.4400 130 -42.0488 E-fermi : -2.6560 XC(G=0): -3.8815 alpha+bet : -3.0568 Fermi energy: -2.6560430842 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -21.4440 2.00000 53 -21.3985 2.00000 54 -21.3893 2.00000 55 -21.3392 2.00000 56 -21.3347 2.00000 57 -21.3104 2.00000 58 -21.2932 2.00000 59 -21.2854 2.00000 60 -21.2778 2.00000 61 -21.2543 2.00000 62 -21.2418 2.00000 63 -17.9951 2.00000 64 -17.9116 2.00000 65 -17.8441 2.00000 66 -17.7996 2.00000 67 -17.7873 2.00000 68 -17.6822 2.00000 69 -17.6688 2.00000 70 -17.3121 2.00000 71 -17.2452 2.00000 72 -17.1790 2.00000 73 -17.1530 2.00000 74 -16.8392 2.00000 75 -16.7930 2.00000 76 -16.7656 2.00000 77 -16.7409 2.00000 78 -16.7251 2.00000 79 -16.7175 2.00000 80 -16.6491 2.00000 81 -16.6477 2.00000 82 -16.5451 2.00000 83 -16.1475 2.00000 84 -16.1379 2.00000 85 -16.0823 2.00000 86 -16.0485 2.00000 87 -16.0426 2.00000 88 -16.0240 2.00000 89 -15.8964 2.00000 90 -15.8793 2.00000 91 -15.8581 2.00000 92 -15.8515 2.00000 93 -15.8366 2.00000 94 -15.8311 2.00000 95 -13.4532 2.00000 96 -13.2975 2.00000 97 -13.2000 2.00000 98 -13.1188 2.00000 99 -13.0006 2.00000 100 -12.8337 2.00000 101 -12.6542 2.00000 102 -12.5572 2.00000 103 -12.4194 2.00000 104 -12.3693 2.00000 105 -12.2473 2.00000 106 -12.2395 2.00000 107 -12.1596 2.00000 108 -12.0258 2.00000 109 -11.8536 2.00000 110 -11.8392 2.00000 111 -11.7228 2.00000 112 -11.6443 2.00000 113 -11.6405 2.00000 114 -11.5931 2.00000 115 -11.5344 2.00000 116 -11.3576 2.00000 117 -11.3112 2.00000 118 -11.1925 2.00000 119 -11.0769 2.00000 120 -11.0120 2.00000 121 -10.9557 2.00000 122 -10.9508 2.00000 123 -10.8818 2.00000 124 -10.8383 2.00000 125 -10.7411 2.00000 126 -10.7394 2.00000 127 -10.7022 2.00000 128 -10.6578 2.00000 129 -10.5938 2.00000 130 -10.5922 2.00000 131 -10.4921 2.00000 132 -10.4256 2.00000 133 -10.3866 2.00000 134 -10.2182 2.00000 135 -10.1862 2.00000 136 -10.0998 2.00000 137 -10.0850 2.00000 138 -10.0576 2.00000 139 -9.9657 2.00000 140 -9.9630 2.00000 141 -9.6984 2.00000 142 -9.6580 2.00000 143 -9.5097 2.00000 144 -9.4252 2.00000 145 -9.3654 2.00000 146 -9.3637 2.00000 147 -9.3526 2.00000 148 -9.2683 2.00000 149 -9.2155 2.00000 150 -8.9647 2.00000 151 -8.9617 2.00000 152 -8.8956 2.00000 153 -8.8827 2.00000 154 -8.6666 2.00000 155 -8.4073 2.00000 156 -8.3716 2.00000 157 -8.3540 2.00000 158 -8.3069 2.00000 159 -8.2193 2.00000 160 -8.1576 2.00000 161 -8.0348 2.00000 162 -8.0026 2.00000 163 -7.9535 2.00000 164 -7.8840 2.00000 165 -7.8803 2.00000 166 -7.8255 2.00000 167 -7.8041 2.00000 168 -7.7659 2.00000 169 -7.7229 2.00000 170 -7.6444 2.00000 171 -7.6348 2.00000 172 -7.5743 2.00000 173 -7.4966 2.00000 174 -7.4570 2.00000 175 -7.4515 2.00000 176 -7.3374 2.00000 177 -7.3286 2.00000 178 -7.2859 2.00000 179 -7.2817 2.00000 180 -7.2451 2.00000 181 -7.2115 2.00000 182 -7.2083 2.00000 183 -7.1710 2.00000 184 -7.1043 2.00000 185 -7.0834 2.00000 186 -7.0637 2.00000 187 -6.9862 2.00000 188 -6.9670 2.00000 189 -6.9289 2.00000 190 -6.9130 2.00000 191 -6.8986 2.00000 192 -6.8385 2.00000 193 -6.7679 2.00000 194 -6.7226 2.00000 195 -6.6958 2.00000 196 -6.6631 2.00000 197 -6.6270 2.00000 198 -6.5557 2.00000 199 -6.4585 2.00000 200 -6.4233 2.00000 201 -6.4096 2.00000 202 -6.3363 2.00000 203 -6.2319 2.00000 204 -6.2312 2.00000 205 -6.2091 2.00000 206 -6.1330 2.00000 207 -6.1220 2.00000 208 -6.0952 2.00000 209 -6.0840 2.00000 210 -6.0730 2.00000 211 -6.0477 2.00000 212 -6.0364 2.00000 213 -6.0246 2.00000 214 -6.0049 2.00000 215 -6.0047 2.00000 216 -5.9889 2.00000 217 -5.9673 2.00000 218 -5.9417 2.00000 219 -5.9277 2.00000 220 -5.8983 2.00000 221 -5.8902 2.00000 222 -5.8728 2.00000 223 -5.8268 2.00000 224 -5.8243 2.00000 225 -5.7936 2.00000 226 -5.7777 2.00000 227 -5.7747 2.00000 228 -5.7175 2.00000 229 -5.7087 2.00000 230 -5.6809 2.00000 231 -5.6605 2.00000 232 -5.6458 2.00000 233 -5.6288 2.00000 234 -5.5270 2.00000 235 -5.4953 2.00000 236 -5.4686 2.00000 237 -5.3772 2.00000 238 -5.3054 2.00000 239 -5.2793 2.00000 240 -5.2542 2.00000 241 -5.1920 2.00000 242 -5.1610 2.00000 243 -5.1398 2.00000 244 -5.1321 2.00000 245 -5.1208 2.00000 246 -5.0924 2.00000 247 -5.0895 2.00000 248 -5.0745 2.00000 249 -5.0516 2.00000 250 -5.0333 2.00000 251 -5.0174 2.00000 252 -5.0070 2.00000 253 -4.9934 2.00000 254 -4.9821 2.00000 255 -4.9544 2.00000 256 -4.9058 2.00000 257 -4.8826 2.00000 258 -4.8388 2.00000 259 -4.8134 2.00000 260 -4.8019 2.00000 261 -4.7904 2.00000 262 -4.7491 2.00000 263 -4.7322 2.00000 264 -4.7124 2.00000 265 -4.6877 2.00000 266 -4.5761 2.00000 267 -4.4889 2.00000 268 -4.3848 2.00000 269 -3.8695 2.00000 270 -3.6962 2.00000 271 -3.6243 2.00000 272 -3.4795 2.00000 273 -3.1028 2.00000 274 -3.0585 2.00000 275 -3.0522 2.00000 276 -3.0326 2.00000 277 -3.0213 2.00000 278 -2.9562 2.00000 279 -2.9185 2.00000 280 -2.9034 2.00000 281 -0.5678 0.00000 282 0.2159 0.00000 283 0.2544 0.00000 284 0.7036 0.00000 285 1.1255 0.00000 286 1.1686 0.00000 287 1.1979 0.00000 288 1.3540 0.00000 289 1.4566 0.00000 290 1.5548 0.00000 291 1.7180 0.00000 292 1.7491 0.00000 293 1.8099 0.00000 294 1.8562 0.00000 295 1.9718 0.00000 296 2.0252 0.00000 297 2.0804 0.00000 298 2.1781 0.00000 299 2.2369 0.00000 300 2.2452 0.00000 301 2.3359 0.00000 302 2.3837 0.00000 303 2.4385 0.00000 304 2.4637 0.00000 305 2.5667 0.00000 306 2.6380 0.00000 307 2.6995 0.00000 308 2.7759 0.00000 309 2.7903 0.00000 310 2.8102 0.00000 311 2.8458 0.00000 312 2.8536 0.00000 313 2.8988 0.00000 314 2.9611 0.00000 315 3.0451 0.00000 316 3.0458 0.00000 317 3.1353 0.00000 318 3.1531 0.00000 319 3.1602 0.00000 320 3.1917 0.00000 321 3.2805 0.00000 322 3.2831 0.00000 323 3.3345 0.00000 324 3.3708 0.00000 325 3.4212 0.00000 326 3.4243 0.00000 327 3.4919 0.00000 328 3.4925 0.00000 329 3.5572 0.00000 330 3.5587 0.00000 331 3.6106 0.00000 332 3.6613 0.00000 333 3.6615 0.00000 334 3.7080 0.00000 335 3.7222 0.00000 336 3.7329 0.00000 337 3.7777 0.00000 338 3.8044 0.00000 339 3.8724 0.00000 340 3.8854 0.00000 341 3.9100 0.00000 342 3.9248 0.00000 343 3.9947 0.00000 344 4.0108 0.00000 345 4.0216 0.00000 346 4.0434 0.00000 347 4.0481 0.00000 348 4.0846 0.00000 349 4.1072 0.00000 350 4.1139 0.00000 351 4.1840 0.00000 352 4.1849 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8028 2.00000 2 -33.3101 2.00000 3 -33.2222 2.00000 4 -33.2221 2.00000 5 -32.6194 2.00000 6 -32.5430 2.00000 7 -32.3342 2.00000 8 -32.3337 2.00000 9 -27.4841 2.00000 10 -27.4766 2.00000 11 -27.1130 2.00000 12 -27.1059 2.00000 13 -25.5301 2.00000 14 -25.5236 2.00000 15 -25.4785 2.00000 16 -25.4729 2.00000 17 -25.0007 2.00000 18 -24.9988 2.00000 19 -24.7951 2.00000 20 -24.7923 2.00000 21 -24.7603 2.00000 22 -24.7584 2.00000 23 -24.5226 2.00000 24 -24.5209 2.00000 25 -24.2358 2.00000 26 -24.0769 2.00000 27 -23.7326 2.00000 28 -23.7048 2.00000 29 -23.6990 2.00000 30 -23.6852 2.00000 31 -23.3767 2.00000 32 -23.3279 2.00000 33 -23.3213 2.00000 34 -23.2837 2.00000 35 -23.2801 2.00000 36 -23.2748 2.00000 37 -23.1720 2.00000 38 -23.1573 2.00000 39 -23.0682 2.00000 40 -23.0632 2.00000 41 -23.0312 2.00000 42 -22.9801 2.00000 43 -22.9252 2.00000 44 -22.9088 2.00000 45 -22.8661 2.00000 46 -22.7809 2.00000 47 -22.7778 2.00000 48 -22.7657 2.00000 49 -22.7614 2.00000 50 -22.4417 2.00000 51 -21.4507 2.00000 52 -21.4398 2.00000 53 -21.3835 2.00000 54 -21.3759 2.00000 55 -21.3536 2.00000 56 -21.3457 2.00000 57 -21.3152 2.00000 58 -21.2943 2.00000 59 -21.2941 2.00000 60 -21.2760 2.00000 61 -21.2536 2.00000 62 -21.2415 2.00000 63 -17.9988 2.00000 64 -17.9115 2.00000 65 -17.8443 2.00000 66 -17.7934 2.00000 67 -17.7877 2.00000 68 -17.6894 2.00000 69 -17.6782 2.00000 70 -17.3115 2.00000 71 -17.2449 2.00000 72 -17.1523 2.00000 73 -17.1466 2.00000 74 -16.8392 2.00000 75 -16.7927 2.00000 76 -16.7656 2.00000 77 -16.7402 2.00000 78 -16.7253 2.00000 79 -16.7191 2.00000 80 -16.6479 2.00000 81 -16.6471 2.00000 82 -16.5659 2.00000 83 -16.1465 2.00000 84 -16.1387 2.00000 85 -16.0824 2.00000 86 -16.0501 2.00000 87 -16.0433 2.00000 88 -16.0239 2.00000 89 -15.8955 2.00000 90 -15.8798 2.00000 91 -15.8581 2.00000 92 -15.8496 2.00000 93 -15.8371 2.00000 94 -15.8312 2.00000 95 -13.4021 2.00000 96 -13.2478 2.00000 97 -13.1863 2.00000 98 -13.1252 2.00000 99 -13.0608 2.00000 100 -12.9203 2.00000 101 -12.6505 2.00000 102 -12.5569 2.00000 103 -12.4162 2.00000 104 -12.3673 2.00000 105 -12.2472 2.00000 106 -12.2383 2.00000 107 -12.1599 2.00000 108 -12.0236 2.00000 109 -11.8688 2.00000 110 -11.8683 2.00000 111 -11.7398 2.00000 112 -11.6412 2.00000 113 -11.6174 2.00000 114 -11.5190 2.00000 115 -11.5187 2.00000 116 -11.3516 2.00000 117 -11.3208 2.00000 118 -11.2145 2.00000 119 -11.0838 2.00000 120 -11.0462 2.00000 121 -10.9183 2.00000 122 -10.8967 2.00000 123 -10.8843 2.00000 124 -10.8320 2.00000 125 -10.8036 2.00000 126 -10.8020 2.00000 127 -10.7451 2.00000 128 -10.6524 2.00000 129 -10.5857 2.00000 130 -10.5655 2.00000 131 -10.4385 2.00000 132 -10.4205 2.00000 133 -10.3730 2.00000 134 -10.1907 2.00000 135 -10.1733 2.00000 136 -10.0970 2.00000 137 -10.0930 2.00000 138 -10.0608 2.00000 139 -9.9798 2.00000 140 -9.9590 2.00000 141 -9.7168 2.00000 142 -9.6788 2.00000 143 -9.5218 2.00000 144 -9.4291 2.00000 145 -9.4046 2.00000 146 -9.3583 2.00000 147 -9.2943 2.00000 148 -9.2637 2.00000 149 -9.1036 2.00000 150 -9.0429 2.00000 151 -8.9582 2.00000 152 -8.9308 2.00000 153 -8.8889 2.00000 154 -8.6418 2.00000 155 -8.4498 2.00000 156 -8.3968 2.00000 157 -8.3753 2.00000 158 -8.2848 2.00000 159 -8.2106 2.00000 160 -8.1510 2.00000 161 -7.9910 2.00000 162 -7.9832 2.00000 163 -7.9440 2.00000 164 -7.9305 2.00000 165 -7.9023 2.00000 166 -7.8284 2.00000 167 -7.7701 2.00000 168 -7.7600 2.00000 169 -7.7197 2.00000 170 -7.6334 2.00000 171 -7.6208 2.00000 172 -7.5624 2.00000 173 -7.5045 2.00000 174 -7.4776 2.00000 175 -7.4747 2.00000 176 -7.4076 2.00000 177 -7.3927 2.00000 178 -7.2782 2.00000 179 -7.2221 2.00000 180 -7.2059 2.00000 181 -7.1780 2.00000 182 -7.1650 2.00000 183 -7.1111 2.00000 184 -7.0806 2.00000 185 -7.0699 2.00000 186 -7.0384 2.00000 187 -7.0188 2.00000 188 -6.9472 2.00000 189 -6.9436 2.00000 190 -6.8994 2.00000 191 -6.8951 2.00000 192 -6.8185 2.00000 193 -6.8183 2.00000 194 -6.7294 2.00000 195 -6.7284 2.00000 196 -6.7105 2.00000 197 -6.6666 2.00000 198 -6.5540 2.00000 199 -6.4745 2.00000 200 -6.3890 2.00000 201 -6.3403 2.00000 202 -6.3049 2.00000 203 -6.2653 2.00000 204 -6.2343 2.00000 205 -6.1911 2.00000 206 -6.1548 2.00000 207 -6.1232 2.00000 208 -6.0920 2.00000 209 -6.0640 2.00000 210 -6.0417 2.00000 211 -6.0388 2.00000 212 -6.0378 2.00000 213 -6.0223 2.00000 214 -6.0185 2.00000 215 -5.9995 2.00000 216 -5.9832 2.00000 217 -5.9773 2.00000 218 -5.9683 2.00000 219 -5.9441 2.00000 220 -5.9234 2.00000 221 -5.8651 2.00000 222 -5.8555 2.00000 223 -5.8526 2.00000 224 -5.8266 2.00000 225 -5.7948 2.00000 226 -5.7764 2.00000 227 -5.7720 2.00000 228 -5.7645 2.00000 229 -5.7256 2.00000 230 -5.6877 2.00000 231 -5.6748 2.00000 232 -5.6539 2.00000 233 -5.5993 2.00000 234 -5.4786 2.00000 235 -5.4641 2.00000 236 -5.4605 2.00000 237 -5.3682 2.00000 238 -5.3295 2.00000 239 -5.2720 2.00000 240 -5.2622 2.00000 241 -5.1713 2.00000 242 -5.1606 2.00000 243 -5.1510 2.00000 244 -5.1484 2.00000 245 -5.1357 2.00000 246 -5.1156 2.00000 247 -5.1093 2.00000 248 -5.1012 2.00000 249 -5.0748 2.00000 250 -5.0464 2.00000 251 -5.0342 2.00000 252 -5.0058 2.00000 253 -4.9966 2.00000 254 -4.9624 2.00000 255 -4.9031 2.00000 256 -4.8931 2.00000 257 -4.8908 2.00000 258 -4.8772 2.00000 259 -4.8214 2.00000 260 -4.8146 2.00000 261 -4.7996 2.00000 262 -4.7498 2.00000 263 -4.7491 2.00000 264 -4.7124 2.00000 265 -4.6942 2.00000 266 -4.5759 2.00000 267 -4.4890 2.00000 268 -4.3871 2.00000 269 -3.8036 2.00000 270 -3.6836 2.00000 271 -3.6364 2.00000 272 -3.5392 2.00000 273 -3.1068 2.00000 274 -3.0718 2.00000 275 -3.0468 2.00000 276 -3.0313 2.00000 277 -2.9965 2.00000 278 -2.9398 2.00000 279 -2.9390 2.00000 280 -2.9174 2.00000 281 -0.0757 0.00000 282 -0.0435 0.00000 283 0.5438 0.00000 284 0.7132 0.00000 285 0.7420 0.00000 286 0.9036 0.00000 287 0.9408 0.00000 288 1.2225 0.00000 289 1.5991 0.00000 290 1.7071 0.00000 291 1.7178 0.00000 292 1.7760 0.00000 293 1.8622 0.00000 294 1.8799 0.00000 295 1.9644 0.00000 296 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-0.001317 -0.013000 0.32644 2.14987 1.48829 0.004352 -0.004518 0.004686 0.32644 13.90573 1.48829 0.004352 0.004518 0.004686 4.50819 13.43649 9.33660 -0.008085 -0.009249 -0.001577 4.50819 2.61911 9.33660 -0.008085 0.009249 -0.001577 6.01440 14.07296 9.28240 0.001091 0.003736 -0.009225 6.01440 1.98264 9.28240 0.001091 -0.003736 -0.009225 9.44061 10.69342 9.33282 0.012793 -0.000717 0.016645 9.44061 5.36218 9.33282 0.012793 0.000717 0.016645 1.22302 9.92016 8.96427 0.009988 0.009429 0.003419 1.22302 6.13544 8.96427 0.009988 -0.009429 0.003419 7.13116 2.15592 1.82352 -0.005270 -0.008212 0.002599 7.13116 13.89968 1.82352 -0.005270 0.008212 0.002599 6.74265 3.69688 1.50146 0.000270 0.003937 -0.004610 6.74265 12.35872 1.50146 0.000270 -0.003937 -0.004610 5.72056 0.00000 3.87635 -0.001945 0.000000 -0.008997 0.24315 0.00000 11.90879 -0.049136 0.000000 0.004330 4.39047 0.00000 4.71725 0.011307 0.000000 0.002127 1.80415 0.00000 12.02603 0.002365 0.000000 0.010997 ----------------------------------------------------------------------------------- total drift: -0.081902 -0.000000 0.115062 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4073569068 eV energy without entropy= -680.4073569068 energy(sigma->0) = -680.40735691 d Force = 0.1238907E-02[ 0.860E-03, 0.162E-02] d Energy = 0.1211055E-02 0.279E-04 d Force = 0.2046381E+01[ 0.205E+01, 0.205E+01] d Ewald = 0.2046382E+01-0.483E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001211 1 .order -0.001239 -0.001618 -0.000860 (g-gl).g = 0.589E-02 g.g = 0.682E-02 gl.gl = 0.847E-02 g(Force) = 0.682E-02 g(Stress)= 0.000E+00 ortho = 0.676E-03 gamma = 0.69581 trial = 0.22213 opt step = 0.47373 (harmonic = 0.47373) maximal distance =0.00339352 next E = -680.407872 (d E = -0.00173) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9267958E-04 (-0.2303885E-01) number of electron 560.0000029 magnetization augmentation part 34.9551659 magnetization free energy = -0.670871496748E+03 energy without entropy= -0.670871496748E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4602000E-03 (-0.5756373E-03) number of electron 560.0000029 magnetization augmentation part 34.9562494 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0725 1.0725 free energy = -0.670871956948E+03 energy without entropy= -0.670871956948E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 233( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.4869069E-04 (-0.1748497E-04) number of electron 560.0000029 magnetization augmentation part 34.9562494 magnetization free energy = -0.670871908257E+03 energy without entropy= -0.670871908257E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130428 Edisp (eV): -9.53590 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127639.18081126902.63257************ 0.00000 -0.00000 701.40383 Hartree136634.23206136591.43680************ -0.00000 -0.00000 440.33429 E(xc) -2505.47889 -2509.34162 -2506.58107 -0.00000 -0.00000 2.12138 Local ************************255096.14553 0.00000 -0.00000 -1094.82994 n-local -683.09296 -691.69964 -681.03905 -0.00000 0.00000 -2.82253 augment 154.15795 169.84385 156.29706 0.00000 -0.00000 -2.46356 Kinetic 10151.60768 10372.01243 10184.26402 -0.00000 -0.00000 -43.88909 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.69072 -11.22647 -8.36274 -0.00000 0.00000 0.43972 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2.61901 9.33573 -0.016021 0.012214 0.005755 6.01446 14.07277 9.28122 -0.002959 0.002588 -0.009402 6.01446 1.98283 9.28122 -0.002959 -0.002588 -0.009402 9.44201 10.69330 9.33451 0.008029 0.000949 0.020286 9.44201 5.36230 9.33451 0.008029 -0.000949 0.020286 1.22399 9.92044 8.96419 0.004109 0.010753 0.000183 1.22399 6.13516 8.96419 0.004109 -0.010753 0.000183 7.13120 2.15585 1.82382 -0.008210 -0.015183 -0.000306 7.13120 13.89975 1.82382 -0.008210 0.015183 -0.000306 6.74291 3.69699 1.50114 0.004493 -0.003805 0.001115 6.74291 12.35861 1.50114 0.004493 0.003805 0.001115 5.72036 0.00000 3.87634 0.000872 0.000000 -0.016433 0.24010 0.00000 11.90800 -0.008917 0.000000 -0.016453 4.39039 0.00000 4.71772 0.028424 0.000000 0.003374 1.80217 0.00000 12.02596 -0.009746 0.000000 0.004948 ----------------------------------------------------------------------------------- total drift: -0.080960 0.000000 0.070002 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4078065536 eV energy without entropy= -680.4078065536 energy(sigma->0) = -680.40780655 d Force = 0.4790718E-03[-0.154E-04, 0.974E-03] d Energy = 0.4496468E-03 0.294E-04 d Force = 0.2319289E+01[ 0.232E+01, 0.232E+01] d Ewald = 0.2319289E+01-0.322E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9099871E-03 (-0.2337652E-01) number of electron 560.0000026 magnetization augmentation part 34.9567369 magnetization free energy = -0.670872866935E+03 energy without entropy= -0.670872866935E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.4490510E-03 (-0.5643635E-03) number of electron 560.0000026 magnetization augmentation part 34.9567617 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0204 1.0204 free energy = -0.670873315986E+03 energy without entropy= -0.670873315986E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 234( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) : 0.3180580E-04 (-0.1745027E-04) number of electron 560.0000026 magnetization augmentation part 34.9567617 magnetization free energy = -0.670873284180E+03 energy without entropy= -0.670873284180E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1088 2 -39.8170 3 -39.5867 4 -39.5867 5 -39.9071 6 -40.5955 7 -40.5018 8 -40.5018 9 -44.2125 10 -44.2125 11 -42.3712 12 -42.3712 13 -42.3439 14 -42.3686 15 -42.3222 16 -42.3222 17 -99.0597 18 -99.0597 19 -98.7489 20 -98.7489 21 -97.1201 22 -97.1201 23 -97.1740 24 -97.1740 25 -98.1889 26 -98.3627 27 -98.2100 28 -98.2100 29 -98.1012 30 -97.5120 31 -98.1488 32 -98.1488 33 -78.2812 34 -78.2812 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-.659E+01 0.000E+00 -.537E+01 0.152E-02 -.349E-13 -.194E-02 ----------------------------------------------------------------------------------------------- 0.670E+02 0.546E-10 0.132E+03 0.981E-12 -.101E-12 -.128E-11 -.671E+02 0.000E+00 -.132E+03 0.351E-02 -.151E-11 0.272E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92383 8.02780 1.58352 0.005462 0.000000 -0.001705 4.44005 8.02780 4.11817 0.005729 0.000000 -0.011376 5.59688 13.18700 4.54981 -0.004640 -0.005563 -0.001292 5.59688 2.86860 4.54981 -0.004640 0.005563 -0.001292 0.03870 0.00000 4.19992 -0.000194 0.000000 0.004408 3.42582 0.00000 1.33543 -0.001184 0.000000 0.003346 2.88132 4.94807 2.19757 -0.007147 0.003358 -0.002560 2.88132 11.10753 2.19757 -0.007147 -0.003358 -0.002560 8.88237 12.19372 3.26634 -0.006933 0.012264 0.012528 8.88237 3.86188 3.26634 -0.006933 -0.012264 0.012528 1.39310 12.17875 7.97316 0.004874 -0.009439 0.001804 1.39310 3.87685 7.97316 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0.008301 6.17572 0.00000 6.41444 -0.001483 0.000000 -0.003539 0.93415 0.00000 9.79968 -0.012883 0.000000 0.015756 5.74640 0.00000 7.91723 -0.006338 0.000000 -0.000085 1.62770 0.00000 8.38067 -0.001235 0.000000 -0.008378 1.35835 2.59486 2.57230 -0.009509 0.006639 -0.010525 1.35835 13.46074 2.57230 -0.009509 -0.006639 -0.010525 0.32649 2.14949 1.48783 0.004797 0.011201 0.011853 0.32649 13.90611 1.48783 0.004797 -0.011201 0.011853 4.50798 13.43655 9.33498 -0.008735 -0.011582 -0.000264 4.50798 2.61905 9.33498 -0.008735 0.011582 -0.000264 6.01449 14.07262 9.28000 -0.003157 0.002339 -0.009705 6.01449 1.98298 9.28000 -0.003157 -0.002339 -0.009705 9.44341 10.69319 9.33633 0.006197 0.001270 0.017782 9.44341 5.36241 9.33633 0.006197 -0.001270 0.017782 1.22495 9.92083 8.96411 0.001793 0.009769 -0.002466 1.22495 6.13477 8.96411 0.001793 -0.009769 -0.002466 7.13115 2.15560 1.82411 -0.007961 -0.008499 -0.000027 7.13115 13.90000 1.82411 -0.007961 0.008499 -0.000027 6.74320 3.69705 1.50086 0.005598 -0.007178 0.002772 6.74320 12.35855 1.50086 0.005598 0.007178 0.002772 5.72018 0.00000 3.87613 -0.002167 0.000000 -0.008330 0.23716 0.00000 11.90707 0.010832 0.000000 -0.022391 4.39064 0.00000 4.71819 0.016675 0.000000 0.001828 1.80021 0.00000 12.02596 -0.023127 0.000000 -0.000199 ----------------------------------------------------------------------------------- total drift: -0.097955 0.000000 0.118947 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4089027330 eV energy without entropy= -680.4089027330 energy(sigma->0) = -680.40890273 d Force = 0.1080352E-02[ 0.725E-03, 0.144E-02] d Energy = 0.1096179E-02-0.158E-04 d Force = 0.1424777E+01[ 0.143E+01, 0.142E+01] d Ewald = 0.1424778E+01-0.151E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001096 1 .order -0.001080 -0.001435 -0.000725 (g-gl).g = 0.678E-02 g.g = 0.612E-02 gl.gl = 0.682E-02 g(Force) = 0.612E-02 g(Stress)= 0.000E+00 ortho =-0.612E-04 gamma = 0.99479 trial = 0.23675 opt step = 0.47860 (harmonic = 0.47860) maximal distance =0.00367754 next E = -680.409257 (d E = -0.00145) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.2127965E-03 (-0.2437730E-01) number of electron 560.0000023 magnetization augmentation part 34.9579058 magnetization free energy = -0.670873528783E+03 energy without entropy= -0.670873528783E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.4559952E-03 (-0.5923273E-03) number of electron 560.0000023 magnetization augmentation part 34.9577460 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0364 1.0364 free energy = -0.670873984778E+03 energy without entropy= -0.670873984778E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 235( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) : 0.3964210E-04 (-0.2099450E-04) number of electron 560.0000023 magnetization augmentation part 34.9577460 magnetization free energy = -0.670873945136E+03 energy without entropy= -0.670873945136E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1104 2 -39.8162 3 -39.5841 4 -39.5841 5 -39.9077 6 -40.5942 7 -40.5011 8 -40.5011 9 -44.2108 10 -44.2108 11 -42.3687 12 -42.3687 13 -42.3415 14 -42.3685 15 -42.3178 16 -42.3178 17 -99.0576 18 -99.0576 19 -98.7432 20 -98.7432 21 -97.1212 22 -97.1212 23 -97.1758 24 -97.1758 25 -98.1882 26 -98.3625 27 -98.2076 28 -98.2076 29 -98.1015 30 -97.5121 31 -98.1484 32 -98.1484 33 -78.2739 34 -78.2739 35 -78.5076 36 -78.5076 37 -78.4956 38 -78.4956 39 -78.6805 40 -78.6805 41 -78.2942 42 -78.2942 43 -78.4315 44 -78.4315 45 -78.9587 46 -78.9587 47 -78.2729 48 -78.2729 49 -79.3630 50 -80.3034 51 -80.3034 52 -78.9160 53 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0.000E+00 -.133E+03 0.805E-03 -.347E-11 0.446E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92433 8.02780 1.58276 0.004995 0.000000 0.001912 4.44085 8.02780 4.11767 0.003843 0.000000 -0.010553 5.59684 13.18678 4.55017 -0.005640 -0.004770 -0.001240 5.59684 2.86882 4.55017 -0.005640 0.004770 -0.001240 0.03854 0.00000 4.19987 0.000417 0.000000 0.003749 3.42553 0.00000 1.33577 -0.001680 0.000000 0.002434 2.88103 4.94831 2.19723 -0.005206 0.003489 -0.000736 2.88103 11.10729 2.19723 -0.005206 -0.003489 -0.000736 8.88246 12.19372 3.26643 -0.006904 0.012036 0.011714 8.88246 3.86188 3.26643 -0.006904 -0.012036 0.011714 1.39307 12.17900 7.97372 0.000291 -0.008435 -0.002813 1.39307 3.87660 7.97372 0.000291 0.008435 -0.002813 8.40051 0.00000 8.23281 0.013729 0.000000 -0.014223 3.47480 8.02780 8.00656 -0.002603 0.000000 -0.006138 6.13933 11.81712 8.21516 -0.005252 -0.016748 -0.003647 6.13933 4.23848 8.21516 -0.005252 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12.02595 -0.036671 0.000000 -0.005071 ----------------------------------------------------------------------------------- total drift: -0.105955 0.000000 0.123050 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4092779107 eV energy without entropy= -680.4092779107 energy(sigma->0) = -680.40927791 d Force = 0.3666051E-03[-0.774E-05, 0.741E-03] d Energy = 0.3751777E-03-0.857E-05 d Force = 0.1461703E+01[ 0.146E+01, 0.146E+01] d Ewald = 0.1461705E+01-0.193E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.9138581E-03 (-0.3638393E-01) number of electron 560.0000021 magnetization augmentation part 34.9592059 magnetization free energy = -0.670874898636E+03 energy without entropy= -0.670874898636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.7264127E-03 (-0.8966143E-03) number of electron 560.0000021 magnetization augmentation part 34.9589992 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0057 1.0057 free energy = -0.670875625049E+03 energy without entropy= -0.670875625049E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 236( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) : 0.6259239E-04 (-0.2763417E-04) number of electron 560.0000021 magnetization augmentation part 34.9589992 magnetization free energy = -0.670875562456E+03 energy without entropy= -0.670875562456E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1119 2 -39.8144 3 -39.5833 4 -39.5833 5 -39.9073 6 -40.5926 7 -40.4999 8 -40.4999 9 -44.2087 10 -44.2087 11 -42.3674 12 -42.3674 13 -42.3381 14 -42.3681 15 -42.3185 16 -42.3185 17 -99.0563 18 -99.0563 19 -98.7401 20 -98.7401 21 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0.002942 0.003262 -0.002685 1.22697 6.13384 8.96387 0.002942 -0.003262 -0.002685 7.13093 2.15508 1.82471 -0.006248 0.010259 0.002721 7.13093 13.90052 1.82471 -0.006248 -0.010259 0.002721 6.74390 3.69703 1.50032 0.001699 -0.007579 0.001216 6.74390 12.35857 1.50032 0.001699 0.007579 0.001216 5.71973 0.00000 3.87572 -0.007642 0.000000 0.010594 0.23133 0.00000 11.90474 -0.004458 0.000000 0.001579 4.39121 0.00000 4.71920 -0.010397 0.000000 -0.000165 1.79558 0.00000 12.02588 -0.045656 0.000000 -0.004533 ----------------------------------------------------------------------------------- total drift: -0.118426 0.000000 0.126904 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4106484685 eV energy without entropy= -680.4106484685 energy(sigma->0) = -680.41064847 d Force = 0.1372544E-02[ 0.958E-03, 0.179E-02] d Energy = 0.1370558E-02 0.199E-05 d Force = 0.2828006E+01[ 0.283E+01, 0.282E+01] d Ewald = 0.2828004E+01 0.113E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001371 1 .order -0.001373 -0.001787 -0.000958 (g-gl).g = 0.577E-02 g.g = 0.654E-02 gl.gl = 0.612E-02 g(Force) = 0.654E-02 g(Stress)= 0.000E+00 ortho =-0.320E-04 gamma = 0.94187 trial = 0.27461 opt step = 0.59181 (harmonic = 0.59181) maximal distance =0.00470646 next E = -680.411204 (d E = -0.00193) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.2387212E-03 (-0.4832870E-01) number of electron 560.0000019 magnetization augmentation part 34.9608256 magnetization free energy = -0.670875386327E+03 energy without entropy= -0.670875386327E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9375303E-03 (-0.1167806E-02) number of electron 560.0000019 magnetization augmentation part 34.9606782 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0402 1.0402 free energy = -0.670876323858E+03 energy without entropy= -0.670876323858E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 237( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.8724992E-04 (-0.3775563E-04) number of electron 560.0000019 magnetization augmentation part 34.9606782 magnetization free energy = -0.670876236608E+03 energy without entropy= -0.670876236608E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1138 2 -39.8124 3 -39.5847 4 -39.5847 5 -39.9062 6 -40.5911 7 -40.4990 8 -40.4990 9 -44.2066 10 -44.2066 11 -42.3669 12 -42.3669 13 -42.3334 14 -42.3683 15 -42.3238 16 -42.3238 17 -99.0560 18 -99.0560 19 -98.7408 20 -98.7408 21 -97.1175 22 -97.1175 23 -97.1788 24 -97.1788 25 -98.1867 26 -98.3668 27 -98.2029 28 -98.2029 29 -98.1031 30 -97.5090 31 -98.1467 32 -98.1467 33 -78.3018 34 -78.3018 35 -78.5071 36 -78.5071 37 -78.5051 38 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-0.004010 0.003949 -0.002936 5.71942 0.00000 3.87547 -0.010283 0.000000 0.022226 0.22808 0.00000 11.90314 -0.046702 0.000000 0.037200 4.39159 0.00000 4.71980 -0.026779 0.000000 -0.000607 1.79254 0.00000 12.02580 -0.054393 0.000000 -0.002515 ----------------------------------------------------------------------------------- total drift: -0.091912 0.000000 0.094032 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4110357480 eV energy without entropy= -680.4110357480 energy(sigma->0) = -680.41103575 d Force = 0.3975413E-03[-0.311E-03, 0.111E-02] d Energy = 0.3872794E-03 0.103E-04 d Force = 0.3275793E+01[ 0.328E+01, 0.327E+01] d Ewald = 0.3275791E+01 0.140E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.5148547E-03 (-0.2512685E-01) number of electron 560.0000019 magnetization augmentation part 34.9607048 magnetization free energy = -0.670876838713E+03 energy without entropy= -0.670876838713E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.4938142E-03 (-0.5936028E-03) number of electron 560.0000019 magnetization augmentation part 34.9609733 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0632 1.0632 free energy = -0.670877332527E+03 energy without entropy= -0.670877332527E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 238( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) : 0.3853104E-04 (-0.1764009E-04) number of electron 560.0000019 magnetization augmentation part 34.9609733 magnetization free energy = -0.670877293996E+03 energy without entropy= -0.670877293996E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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-0.003185 -0.004689 9.44971 10.69282 9.34472 0.011493 -0.002497 -0.001617 9.44971 5.36278 9.34472 0.011493 0.002497 -0.001617 1.22909 9.92281 8.96357 0.008481 -0.006991 0.002244 1.22909 6.13279 8.96357 0.008481 0.006991 0.002244 7.13056 2.15471 1.82539 -0.006197 0.017200 0.003099 7.13056 13.90089 1.82539 -0.006197 -0.017200 0.003099 6.74467 3.69685 1.49981 -0.004144 -0.005178 -0.002400 6.74467 12.35875 1.49981 -0.004144 0.005178 -0.002400 5.71911 0.00000 3.87547 -0.005878 0.000000 0.014830 0.22532 0.00000 11.90228 -0.046828 0.000000 0.039421 4.39164 0.00000 4.72024 -0.013075 0.000000 0.001364 1.78988 0.00000 12.02571 -0.044762 0.000000 0.008627 ----------------------------------------------------------------------------------- total drift: -0.092949 0.000000 0.103369 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4119642812 eV energy without entropy= -680.4119642812 energy(sigma->0) = -680.41196428 d Force = 0.9091614E-03[ 0.664E-03, 0.115E-02] d Energy = 0.9285332E-03-0.194E-04 d Force = 0.3354651E+01[ 0.336E+01, 0.335E+01] d Ewald = 0.3354651E+01 0.188E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000929 1 .order -0.000909 -0.001154 -0.000664 (g-gl).g = 0.896E-02 g.g = 0.818E-02 gl.gl = 0.654E-02 g(Force) = 0.818E-02 g(Stress)= 0.000E+00 ortho =-0.982E-03 gamma = 1.37030 trial = 0.16894 opt step = 0.39824 (harmonic = 0.39824) maximal distance =0.00467914 next E = -680.412396 (d E = -0.00136) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.3725229E-03 (-0.4647075E-01) number of electron 560.0000020 magnetization augmentation part 34.9607544 magnetization free energy = -0.670876960004E+03 energy without entropy= -0.670876960004E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.9301497E-03 (-0.1111382E-02) number of electron 560.0000020 magnetization augmentation part 34.9613058 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0502 1.0502 free energy = -0.670877890153E+03 energy without entropy= -0.670877890153E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 239( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7717002E-04 (-0.3208445E-04) number of electron 560.0000020 magnetization augmentation part 34.9613058 magnetization free energy = -0.670877812983E+03 energy without entropy= -0.670877812983E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1188 2 -39.8146 3 -39.5860 4 -39.5860 5 -39.9085 6 -40.5896 7 -40.5002 8 -40.5002 9 -44.2066 10 -44.2066 11 -42.3727 12 -42.3727 13 -42.3345 14 -42.3757 15 -42.3278 16 -42.3278 17 -99.0603 18 -99.0603 19 -98.7476 20 -98.7476 21 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0.003625 0.007537 -0.001195 1.30943 11.14382 4.87913 0.011783 0.003839 0.007474 1.30943 4.91178 4.87913 0.011783 -0.003839 0.007474 5.45670 8.02780 9.73203 0.018782 0.000000 -0.011284 6.24932 8.02780 8.38375 0.000379 0.000000 0.008667 6.17648 0.00000 6.41470 0.000328 0.000000 0.009714 0.92626 0.00000 9.79692 -0.002780 0.000000 0.016649 5.74480 0.00000 7.91707 -0.009449 0.000000 0.005062 1.62722 0.00000 8.38068 -0.004498 0.000000 -0.002354 1.35829 2.59548 2.56848 0.017380 -0.003523 0.019743 1.35829 13.46012 2.56848 0.017380 0.003523 0.019743 0.32686 2.14940 1.48756 -0.016383 -0.024325 -0.017759 0.32686 13.90620 1.48756 -0.016383 0.024325 -0.017759 4.50705 13.43557 9.33019 0.006488 -0.007465 -0.008071 4.50705 2.62003 9.33019 0.006488 0.007465 -0.008071 6.01444 14.07202 9.27260 -0.007699 0.001258 -0.004403 6.01444 1.98358 9.27260 -0.007699 -0.001258 -0.004403 9.45167 10.69270 9.34720 0.009869 -0.001958 -0.002103 9.45167 5.36290 9.34720 0.009869 0.001958 -0.002103 1.23035 9.92339 8.96339 0.010965 -0.012157 0.004889 1.23035 6.13221 8.96339 0.010965 0.012157 0.004889 7.13032 2.15465 1.82581 -0.008254 0.007655 -0.000180 7.13032 13.90095 1.82581 -0.008254 -0.007655 -0.000180 6.74508 3.69671 1.49950 -0.004153 -0.007011 -0.001690 6.74508 12.35889 1.49950 -0.004153 0.007011 -0.001690 5.71868 0.00000 3.87548 0.000401 0.000000 0.004338 0.22158 0.00000 11.90111 -0.043753 0.000000 0.041722 4.39172 0.00000 4.72083 0.006302 0.000000 0.003890 1.78627 0.00000 12.02560 -0.031471 0.000000 0.023762 ----------------------------------------------------------------------------------- total drift: -0.100452 0.000000 0.126401 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4123085040 eV energy without entropy= -680.4123085040 energy(sigma->0) = -680.41230850 d Force = 0.3596195E-03[-0.183E-03, 0.902E-03] d Energy = 0.3442229E-03 0.154E-04 d Force = 0.4560132E+01[ 0.456E+01, 0.456E+01] d Ewald = 0.4560132E+01 0.615E-07 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1568 total energy-change (2. order) :-0.8628179E-03 (-0.1713871E-01) number of electron 560.0000020 magnetization augmentation part 34.9606672 magnetization free energy = -0.670878752971E+03 energy without entropy= -0.670878752971E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3494418E-03 (-0.4270679E-03) number of electron 560.0000020 magnetization augmentation part 34.9607216 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1492 1.1492 free energy = -0.670879102413E+03 energy without entropy= -0.670879102413E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 240( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1216 total energy-change (2. order) : 0.2281254E-04 (-0.1235202E-04) number of electron 560.0000020 magnetization augmentation part 34.9607216 magnetization free energy = -0.670879079601E+03 energy without entropy= -0.670879079601E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1208 2 -39.8177 3 -39.5854 4 -39.5854 5 -39.9108 6 -40.5893 7 -40.5016 8 -40.5016 9 -44.2076 10 -44.2076 11 -42.3744 12 -42.3744 13 -42.3368 14 -42.3812 15 -42.3246 16 -42.3246 17 -99.0620 18 -99.0620 19 -98.7506 20 -98.7506 21 -97.1080 22 -97.1080 23 -97.1813 24 -97.1813 25 -98.1880 26 -98.3741 27 -98.2029 28 -98.2029 29 -98.1028 30 -97.5087 31 -98.1485 32 -98.1485 33 -78.2897 34 -78.2897 35 -78.5168 36 -78.5168 37 -78.4930 38 -78.4930 39 -78.6832 40 -78.6832 41 -78.2952 42 -78.2952 43 -78.4304 44 -78.4304 45 -78.9675 46 -78.9675 47 -78.2765 48 -78.2765 49 -79.3689 50 -80.3010 51 -80.3010 52 -78.9142 53 -78.9142 54 -79.0300 55 -79.0300 56 -80.0103 57 -80.0103 58 -76.9838 59 -76.9838 60 -76.9000 61 -76.9000 62 -76.8265 63 -76.8265 64 -77.0011 65 -77.0011 66 -77.1647 67 -77.1647 68 -76.8986 69 -76.8986 70 -76.1938 71 -76.1938 72 -76.2532 73 -76.2532 74 -78.5506 75 -78.6181 76 -78.0011 77 -80.2239 78 -80.2239 79 -78.1495 80 -78.1495 81 -78.5143 82 -78.5143 83 -80.3600 84 -80.3600 85 -79.5568 86 -77.9453 87 -43.4335 88 -43.2009 89 -43.3082 90 -43.3082 91 -43.5549 92 -43.5549 93 -42.7833 94 -42.7833 95 -42.4162 96 -42.4162 97 -42.4668 98 -42.4668 99 -42.9068 100 -42.9068 101 -43.6596 102 -43.6596 103 -42.6823 104 -42.6823 105 -42.3640 106 -42.5271 107 -42.3301 108 -40.9049 109 -42.5586 110 -42.2940 111 -43.2447 112 -43.2447 113 -43.4173 114 -43.4173 115 -41.7673 116 -41.7673 117 -41.4140 118 -41.4140 119 -42.1199 120 -42.1199 121 -41.3663 122 -41.3663 123 -43.6711 124 -43.6711 125 -43.8050 126 -43.8050 127 -42.8938 128 -41.7513 129 -43.4360 130 -42.0276 E-fermi : -2.6618 XC(G=0): -3.8826 alpha+bet : -3.0568 Fermi energy: -2.6618122098 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 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2.00000 52 -21.4518 2.00000 53 -21.3967 2.00000 54 -21.3907 2.00000 55 -21.3437 2.00000 56 -21.3355 2.00000 57 -21.3158 2.00000 58 -21.2907 2.00000 59 -21.2831 2.00000 60 -21.2694 2.00000 61 -21.2498 2.00000 62 -21.2368 2.00000 63 -18.0087 2.00000 64 -17.9040 2.00000 65 -17.8364 2.00000 66 -17.8032 2.00000 67 -17.7902 2.00000 68 -17.6850 2.00000 69 -17.6721 2.00000 70 -17.3298 2.00000 71 -17.2619 2.00000 72 -17.1768 2.00000 73 -17.1687 2.00000 74 -16.8335 2.00000 75 -16.7884 2.00000 76 -16.7673 2.00000 77 -16.7420 2.00000 78 -16.7269 2.00000 79 -16.7184 2.00000 80 -16.6516 2.00000 81 -16.6501 2.00000 82 -16.5409 2.00000 83 -16.1549 2.00000 84 -16.1452 2.00000 85 -16.0842 2.00000 86 -16.0574 2.00000 87 -16.0461 2.00000 88 -16.0267 2.00000 89 -15.8905 2.00000 90 -15.8738 2.00000 91 -15.8518 2.00000 92 -15.8452 2.00000 93 -15.8314 2.00000 94 -15.8258 2.00000 95 -13.4605 2.00000 96 -13.3030 2.00000 97 -13.2004 2.00000 98 -13.1187 2.00000 99 -13.0010 2.00000 100 -12.8333 2.00000 101 -12.6531 2.00000 102 -12.5552 2.00000 103 -12.4204 2.00000 104 -12.3707 2.00000 105 -12.2486 2.00000 106 -12.2415 2.00000 107 -12.1576 2.00000 108 -12.0176 2.00000 109 -11.8502 2.00000 110 -11.8382 2.00000 111 -11.7235 2.00000 112 -11.6477 2.00000 113 -11.6452 2.00000 114 -11.5968 2.00000 115 -11.5378 2.00000 116 -11.3522 2.00000 117 -11.3126 2.00000 118 -11.1924 2.00000 119 -11.0861 2.00000 120 -11.0163 2.00000 121 -10.9579 2.00000 122 -10.9480 2.00000 123 -10.8829 2.00000 124 -10.8369 2.00000 125 -10.7401 2.00000 126 -10.7395 2.00000 127 -10.6988 2.00000 128 -10.6522 2.00000 129 -10.5977 2.00000 130 -10.5936 2.00000 131 -10.4922 2.00000 132 -10.4231 2.00000 133 -10.3932 2.00000 134 -10.2187 2.00000 135 -10.1835 2.00000 136 -10.0987 2.00000 137 -10.0840 2.00000 138 -10.0632 2.00000 139 -9.9735 2.00000 140 -9.9564 2.00000 141 -9.6953 2.00000 142 -9.6558 2.00000 143 -9.5147 2.00000 144 -9.4286 2.00000 145 -9.3635 2.00000 146 -9.3623 2.00000 147 -9.3559 2.00000 148 -9.2636 2.00000 149 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300 2.2403 0.00000 301 2.3317 0.00000 302 2.3803 0.00000 303 2.4333 0.00000 304 2.4682 0.00000 305 2.5688 0.00000 306 2.6375 0.00000 307 2.6942 0.00000 308 2.7745 0.00000 309 2.7944 0.00000 310 2.8068 0.00000 311 2.8430 0.00000 312 2.8535 0.00000 313 2.8956 0.00000 314 2.9581 0.00000 315 3.0434 0.00000 316 3.0457 0.00000 317 3.1332 0.00000 318 3.1574 0.00000 319 3.1625 0.00000 320 3.1867 0.00000 321 3.2795 0.00000 322 3.2823 0.00000 323 3.3375 0.00000 324 3.3707 0.00000 325 3.4152 0.00000 326 3.4226 0.00000 327 3.4887 0.00000 328 3.4929 0.00000 329 3.5538 0.00000 330 3.5545 0.00000 331 3.6101 0.00000 332 3.6571 0.00000 333 3.6632 0.00000 334 3.7087 0.00000 335 3.7253 0.00000 336 3.7399 0.00000 337 3.7810 0.00000 338 3.8059 0.00000 339 3.8692 0.00000 340 3.8863 0.00000 341 3.9171 0.00000 342 3.9211 0.00000 343 3.9890 0.00000 344 4.0095 0.00000 345 4.0152 0.00000 346 4.0486 0.00000 347 4.0490 0.00000 348 4.0862 0.00000 349 4.1118 0.00000 350 4.1142 0.00000 351 4.1762 0.00000 352 4.1818 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.8208 2.00000 2 -33.3043 2.00000 3 -33.2243 2.00000 4 -33.2242 2.00000 5 -32.6276 2.00000 6 -32.5461 2.00000 7 -32.3284 2.00000 8 -32.3280 2.00000 9 -27.4916 2.00000 10 -27.4840 2.00000 11 -27.1061 2.00000 12 -27.0989 2.00000 13 -25.5428 2.00000 14 -25.5364 2.00000 15 -25.4698 2.00000 16 -25.4642 2.00000 17 -24.9990 2.00000 18 -24.9971 2.00000 19 -24.7978 2.00000 20 -24.7951 2.00000 21 -24.7644 2.00000 22 -24.7624 2.00000 23 -24.5302 2.00000 24 -24.5285 2.00000 25 -24.2298 2.00000 26 -24.0868 2.00000 27 -23.7350 2.00000 28 -23.7065 2.00000 29 -23.7030 2.00000 30 -23.6886 2.00000 31 -23.3842 2.00000 32 -23.3323 2.00000 33 -23.3149 2.00000 34 -23.2943 2.00000 35 -23.2828 2.00000 36 -23.2694 2.00000 37 -23.1858 2.00000 38 -23.1732 2.00000 39 -23.0747 2.00000 40 -23.0695 2.00000 41 -23.0247 2.00000 42 -22.9702 2.00000 43 -22.9189 2.00000 44 -22.9041 2.00000 45 -22.8518 2.00000 46 -22.7749 2.00000 47 -22.7694 2.00000 48 -22.7548 2.00000 49 -22.7475 2.00000 50 -22.4254 2.00000 51 -21.4594 2.00000 52 -21.4483 2.00000 53 -21.3828 2.00000 54 -21.3800 2.00000 55 -21.3539 2.00000 56 -21.3419 2.00000 57 -21.3217 2.00000 58 -21.2974 2.00000 59 -21.2847 2.00000 60 -21.2703 2.00000 61 -21.2499 2.00000 62 -21.2372 2.00000 63 -18.0122 2.00000 64 -17.9041 2.00000 65 -17.8367 2.00000 66 -17.7970 2.00000 67 -17.7905 2.00000 68 -17.6930 2.00000 69 -17.6804 2.00000 70 -17.3293 2.00000 71 -17.2616 2.00000 72 -17.1673 2.00000 73 -17.1457 2.00000 74 -16.8335 2.00000 75 -16.7881 2.00000 76 -16.7673 2.00000 77 -16.7414 2.00000 78 -16.7271 2.00000 79 -16.7200 2.00000 80 -16.6505 2.00000 81 -16.6494 2.00000 82 -16.5615 2.00000 83 -16.1538 2.00000 84 -16.1461 2.00000 85 -16.0844 2.00000 86 -16.0589 2.00000 87 -16.0468 2.00000 88 -16.0266 2.00000 89 -15.8896 2.00000 90 -15.8743 2.00000 91 -15.8518 2.00000 92 -15.8433 2.00000 93 -15.8320 2.00000 94 -15.8259 2.00000 95 -13.4113 2.00000 96 -13.2541 2.00000 97 -13.1877 2.00000 98 -13.1238 2.00000 99 -13.0602 2.00000 100 -12.9177 2.00000 101 -12.6494 2.00000 102 -12.5549 2.00000 103 -12.4172 2.00000 104 -12.3685 2.00000 105 -12.2486 2.00000 106 -12.2405 2.00000 107 -12.1583 2.00000 108 -12.0155 2.00000 109 -11.8689 2.00000 110 -11.8661 2.00000 111 -11.7408 2.00000 112 -11.6445 2.00000 113 -11.6163 2.00000 114 -11.5255 2.00000 115 -11.5217 2.00000 116 -11.3476 2.00000 117 -11.3220 2.00000 118 -11.2140 2.00000 119 -11.0935 2.00000 120 -11.0519 2.00000 121 -10.9243 2.00000 122 -10.8945 2.00000 123 -10.8831 2.00000 124 -10.8330 2.00000 125 -10.8006 2.00000 126 -10.7943 2.00000 127 -10.7390 2.00000 128 -10.6558 2.00000 129 -10.5896 2.00000 130 -10.5647 2.00000 131 -10.4360 2.00000 132 -10.4279 2.00000 133 -10.3721 2.00000 134 -10.1882 2.00000 135 -10.1735 2.00000 136 -10.0943 2.00000 137 -10.0917 2.00000 138 -10.0670 2.00000 139 -9.9880 2.00000 140 -9.9520 2.00000 141 -9.7144 2.00000 142 -9.6774 2.00000 143 -9.5269 2.00000 144 -9.4326 2.00000 145 -9.3983 2.00000 146 -9.3624 2.00000 147 -9.2958 2.00000 148 -9.2628 2.00000 149 -9.1063 2.00000 150 -9.0393 2.00000 151 -8.9578 2.00000 152 -8.9301 2.00000 153 -8.8827 2.00000 154 -8.6565 2.00000 155 -8.4570 2.00000 156 -8.4092 2.00000 157 -8.3697 2.00000 158 -8.2806 2.00000 159 -8.2081 2.00000 160 -8.1516 2.00000 161 -7.9880 2.00000 162 -7.9829 2.00000 163 -7.9479 2.00000 164 -7.9370 2.00000 165 -7.9062 2.00000 166 -7.8315 2.00000 167 -7.7721 2.00000 168 -7.7640 2.00000 169 -7.7217 2.00000 170 -7.6365 2.00000 171 -7.6253 2.00000 172 -7.5634 2.00000 173 -7.5023 2.00000 174 -7.4796 2.00000 175 -7.4730 2.00000 176 -7.4079 2.00000 177 -7.3903 2.00000 178 -7.2781 2.00000 179 -7.2233 2.00000 180 -7.2052 2.00000 181 -7.1793 2.00000 182 -7.1630 2.00000 183 -7.1143 2.00000 184 -7.0808 2.00000 185 -7.0627 2.00000 186 -7.0362 2.00000 187 -7.0191 2.00000 188 -6.9488 2.00000 189 -6.9439 2.00000 190 -6.8980 2.00000 191 -6.8954 2.00000 192 -6.8185 2.00000 193 -6.8153 2.00000 194 -6.7262 2.00000 195 -6.7262 2.00000 196 -6.7058 2.00000 197 -6.6620 2.00000 198 -6.5495 2.00000 199 -6.4572 2.00000 200 -6.3904 2.00000 201 -6.3396 2.00000 202 -6.3135 2.00000 203 -6.2630 2.00000 204 -6.2318 2.00000 205 -6.1976 2.00000 206 -6.1510 2.00000 207 -6.1183 2.00000 208 -6.0991 2.00000 209 -6.0651 2.00000 210 -6.0423 2.00000 211 -6.0415 2.00000 212 -6.0387 2.00000 213 -6.0239 2.00000 214 -6.0192 2.00000 215 -5.9983 2.00000 216 -5.9839 2.00000 217 -5.9793 2.00000 218 -5.9672 2.00000 219 -5.9446 2.00000 220 -5.9189 2.00000 221 -5.8673 2.00000 222 -5.8561 2.00000 223 -5.8560 2.00000 224 -5.8279 2.00000 225 -5.7969 2.00000 226 -5.7782 2.00000 227 -5.7730 2.00000 228 -5.7613 2.00000 229 -5.7280 2.00000 230 -5.6842 2.00000 231 -5.6742 2.00000 232 -5.6468 2.00000 233 -5.6003 2.00000 234 -5.4829 2.00000 235 -5.4666 2.00000 236 -5.4647 2.00000 237 -5.3742 2.00000 238 -5.3293 2.00000 239 -5.2757 2.00000 240 -5.2617 2.00000 241 -5.1735 2.00000 242 -5.1644 2.00000 243 -5.1582 2.00000 244 -5.1468 2.00000 245 -5.1408 2.00000 246 -5.1122 2.00000 247 -5.1078 2.00000 248 -5.0987 2.00000 249 -5.0714 2.00000 250 -5.0457 2.00000 251 -5.0344 2.00000 252 -5.0008 2.00000 253 -4.9970 2.00000 254 -4.9558 2.00000 255 -4.9005 2.00000 256 -4.8943 2.00000 257 -4.8873 2.00000 258 -4.8718 2.00000 259 -4.8145 2.00000 260 -4.8098 2.00000 261 -4.7956 2.00000 262 -4.7446 2.00000 263 -4.7441 2.00000 264 -4.7105 2.00000 265 -4.6914 2.00000 266 -4.5779 2.00000 267 -4.4779 2.00000 268 -4.3678 2.00000 269 -3.8131 2.00000 270 -3.6634 2.00000 271 -3.6465 2.00000 272 -3.5201 2.00000 273 -3.1162 2.00000 274 -3.0744 2.00000 275 -3.0548 2.00000 276 -3.0392 2.00000 277 -2.9981 2.00000 278 -2.9348 2.00000 279 -2.9348 2.00000 280 -2.9134 2.00000 281 -0.0820 0.00000 282 -0.0445 0.00000 283 0.5414 0.00000 284 0.7084 0.00000 285 0.7396 0.00000 286 0.9003 0.00000 287 0.9331 0.00000 288 1.2239 0.00000 289 1.6049 0.00000 290 1.7051 0.00000 291 1.7088 0.00000 292 1.7767 0.00000 293 1.8634 0.00000 294 1.8762 0.00000 295 1.9606 0.00000 296 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0.016198 0.32671 2.14913 1.48734 -0.012938 -0.011648 -0.009538 0.32671 13.90647 1.48734 -0.012938 0.011648 -0.009538 4.50704 13.43532 9.32942 0.006287 -0.006916 -0.008028 4.50704 2.62028 9.32942 0.006287 0.006916 -0.008028 6.01435 14.07197 9.27157 -0.004754 0.003165 -0.000243 6.01435 1.98363 9.27157 -0.004754 -0.003165 -0.000243 9.45289 10.69260 9.34860 0.002571 0.002140 0.006144 9.45289 5.36300 9.34860 0.002571 -0.002140 0.006144 1.23119 9.92360 8.96334 0.007415 -0.011884 0.004882 1.23119 6.13200 8.96334 0.007415 0.011884 0.004882 7.13010 2.15469 1.82605 -0.009531 -0.001251 -0.001795 7.13010 13.90091 1.82605 -0.009531 0.001251 -0.001795 6.74528 3.69657 1.49930 -0.002056 -0.009253 0.001490 6.74528 12.35903 1.49930 -0.002056 0.009253 0.001490 5.71845 0.00000 3.87553 0.002648 0.000000 -0.001724 0.21898 0.00000 11.90087 -0.003920 0.000000 0.012474 4.39183 0.00000 4.72121 0.008450 0.000000 0.004230 1.78387 0.00000 12.02578 -0.030526 0.000000 0.020317 ----------------------------------------------------------------------------------- total drift: -0.033760 0.000000 0.132846 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4133281773 eV energy without entropy= -680.4133281772 energy(sigma->0) = -680.41332818 d Force = 0.1027441E-02[ 0.579E-03, 0.148E-02] d Energy = 0.1019673E-02 0.777E-05 d Force = 0.1672433E+01[ 0.167E+01, 0.167E+01] d Ewald = 0.1672434E+01-0.480E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001020 1 .order -0.001027 -0.001476 -0.000579 (g-gl).g = 0.502E-02 g.g = 0.736E-02 gl.gl = 0.818E-02 g(Force) = 0.736E-02 g(Stress)= 0.000E+00 ortho =-0.796E-03 gamma = 0.61355 trial = 0.21480 opt step = 0.35322 (harmonic = 0.35322) maximal distance =0.00293022 next E = -680.413522 (d E = -0.00121) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1767688E-03 (-0.7079357E-02) number of electron 560.0000020 magnetization augmentation part 34.9603998 magnetization free energy = -0.670879279182E+03 energy without entropy= -0.670879279182E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.1420010E-03 (-0.1740404E-03) number of electron 560.0000020 magnetization augmentation part 34.9603861 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2127 1.2127 free energy = -0.670879421183E+03 energy without entropy= -0.670879421183E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 241( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) : 0.9972915E-05 (-0.5107476E-05) number of electron 560.0000020 magnetization augmentation part 34.9603861 magnetization free energy = -0.670879411210E+03 energy without entropy= -0.670879411210E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 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EDIFF is reached ---------------------------------------- Number of pair interactions contributing to vdW energy: 1130408 Edisp (eV): -9.53409 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127608.65076126880.11961************ 0.00000 0.00000 700.32718 Hartree136610.79252136570.99214************ -0.00000 -0.00000 438.43039 E(xc) -2505.54387 -2509.38043 -2506.62253 0.00000 -0.00000 2.12289 Local ************************255038.18313 0.00000 0.00000 -1091.36330 n-local -683.19876 -691.90852 -680.92025 -0.00000 -0.00000 -2.79528 augment 154.27192 169.88023 156.26564 -0.00000 0.00000 -2.49537 Kinetic 10153.26386 10372.40014 10182.97949 0.00000 0.00000 -44.36089 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70884 -11.23631 -8.37181 -0.00000 0.00000 0.43757 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2.62044 9.32893 0.006821 0.006566 -0.008139 6.01429 14.07194 9.27090 -0.002853 0.004328 0.002426 6.01429 1.98366 9.27090 -0.002853 -0.004328 0.002426 9.45368 10.69254 9.34951 -0.002016 0.004977 0.011566 9.45368 5.36306 9.34951 -0.002016 -0.004977 0.011566 1.23173 9.92373 8.96331 0.005486 -0.011822 0.004744 1.23173 6.13187 8.96331 0.005486 0.011822 0.004744 7.12995 2.15472 1.82621 -0.010072 -0.007037 -0.002924 7.12995 13.90088 1.82621 -0.010072 0.007037 -0.002924 6.74541 3.69647 1.49917 -0.000282 -0.010723 0.003553 6.74541 12.35913 1.49917 -0.000282 0.010723 0.003553 5.71829 0.00000 3.87556 0.004301 0.000000 -0.005429 0.21730 0.00000 11.90071 0.022905 0.000000 -0.006854 4.39190 0.00000 4.72146 0.010040 0.000000 0.004486 1.78233 0.00000 12.02590 -0.030143 0.000000 0.017799 ----------------------------------------------------------------------------------- total drift: -0.037224 0.000000 0.141537 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4135004577 eV energy without entropy= -680.4135004577 energy(sigma->0) = -680.41350046 d Force = 0.1835383E-03[-0.575E-05, 0.373E-03] d Energy = 0.1722805E-03 0.113E-04 d Force = 0.1078763E+01[ 0.108E+01, 0.108E+01] d Ewald = 0.1078764E+01-0.135E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.8187539E-03 (-0.1769434E-01) number of electron 560.0000019 magnetization augmentation part 34.9598438 magnetization free energy = -0.670880239937E+03 energy without entropy= -0.670880239937E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.3460818E-03 (-0.4150787E-03) number of electron 560.0000019 magnetization augmentation part 34.9599661 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0219 1.0219 free energy = -0.670880586019E+03 energy without entropy= -0.670880586019E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 242( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1280 total energy-change (2. order) : 0.2840201E-04 (-0.1155834E-04) number of electron 560.0000019 magnetization augmentation part 34.9599661 magnetization free energy = -0.670880557617E+03 energy without entropy= -0.670880557617E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1211 2 -39.8202 3 -39.5834 4 -39.5834 5 -39.9116 6 -40.5881 7 -40.5021 8 -40.5021 9 -44.2079 10 -44.2079 11 -42.3722 12 -42.3722 13 -42.3371 14 -42.3856 15 -42.3183 16 -42.3183 17 -99.0609 18 -99.0609 19 -98.7489 20 -98.7489 21 -97.1084 22 -97.1084 23 -97.1825 24 -97.1825 25 -98.1885 26 -98.3745 27 -98.2021 28 -98.2021 29 -98.1026 30 -97.5095 31 -98.1474 32 -98.1474 33 -78.2812 34 -78.2812 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0.891E+02 -.459E-14 0.212E+03 -.657E+01 0.000E+00 -.538E+01 0.108E-02 0.152E-12 -.604E-03 ----------------------------------------------------------------------------------------------- 0.657E+02 0.738E-10 0.132E+03 0.146E-11 0.181E-13 -.531E-11 -.658E+02 0.000E+00 -.132E+03 -.858E-03 -.412E-11 0.308E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92782 8.02780 1.57867 -0.001103 0.000000 0.010921 4.44638 8.02780 4.11326 0.008827 0.000000 -0.011064 5.59593 13.18536 4.55159 -0.001985 0.005432 -0.006979 5.59593 2.87024 4.55159 -0.001985 -0.005432 -0.006979 0.03790 0.00000 4.20001 0.005177 0.000000 0.000677 3.42328 0.00000 1.33814 -0.006830 0.000000 -0.001107 2.87852 4.95045 2.19512 -0.004916 0.003705 -0.000122 2.87852 11.10515 2.19512 -0.004916 -0.003705 -0.000122 8.88243 12.19430 3.26719 -0.001323 -0.007474 -0.009080 8.88243 3.86130 3.26719 -0.001323 0.007474 -0.009080 1.39199 12.18031 7.97662 -0.009591 0.011232 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1.49906 -0.001826 -0.007021 0.002898 6.74556 12.35937 1.49906 -0.001826 0.007021 0.002898 5.71816 0.00000 3.87553 0.000843 0.000000 0.001788 0.21554 0.00000 11.90044 0.023368 0.000000 -0.013731 4.39210 0.00000 4.72181 -0.012801 0.000000 0.002317 1.78010 0.00000 12.02625 -0.041917 0.000000 0.000001 ----------------------------------------------------------------------------------- total drift: -0.010982 0.000000 0.098443 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4145667981 eV energy without entropy= -680.4145667981 energy(sigma->0) = -680.41456680 d Force = 0.1073121E-02[ 0.804E-03, 0.134E-02] d Energy = 0.1066340E-02 0.678E-05 d Force = 0.5449107E+00[ 0.546E+00, 0.544E+00] d Ewald = 0.5449102E+00 0.512E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.001066 1 .order -0.001073 -0.001342 -0.000804 (g-gl).g = 0.510E-02 g.g = 0.556E-02 gl.gl = 0.736E-02 g(Force) = 0.556E-02 g(Stress)= 0.000E+00 ortho =-0.415E-04 gamma = 0.69250 trial = 0.24248 opt step = 0.60521 (harmonic = 0.60521) maximal distance =0.00380112 next E = -680.415175 (d E = -0.00167) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) : 0.7777547E-04 (-0.3924710E-01) number of electron 560.0000019 magnetization augmentation part 34.9590195 magnetization free energy = -0.670880508243E+03 energy without entropy= -0.670880508243E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1664 total energy-change (2. order) :-0.7353928E-03 (-0.9063025E-03) number of electron 560.0000019 magnetization augmentation part 34.9592093 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0443 1.0443 free energy = -0.670881243636E+03 energy without entropy= -0.670881243636E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 243( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.5804362E-04 (-0.3046032E-04) number of electron 560.0000019 magnetization augmentation part 34.9592093 magnetization free energy = -0.670881185592E+03 energy without entropy= -0.670881185592E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1199 2 -39.8191 3 -39.5840 4 -39.5840 5 -39.9087 6 -40.5870 7 -40.5014 8 -40.5014 9 -44.2074 10 -44.2074 11 -42.3693 12 -42.3693 13 -42.3340 14 -42.3843 15 -42.3195 16 -42.3195 17 -99.0588 18 -99.0588 19 -98.7449 20 -98.7449 21 -97.1122 22 -97.1122 23 -97.1844 24 -97.1844 25 -98.1881 26 -98.3750 27 -98.2009 28 -98.2009 29 -98.1032 30 -97.5096 31 -98.1453 32 -98.1453 33 -78.2821 34 -78.2821 35 -78.5027 36 -78.5027 37 -78.5092 38 -78.5092 39 -78.6737 40 -78.6737 41 -78.2908 42 -78.2908 43 -78.4269 44 -78.4269 45 -78.9599 46 -78.9599 47 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----------------------------------------------------------------------------------------------- 0.655E+02 0.646E-10 0.132E+03 0.141E-11 0.129E-12 0.412E-11 -.655E+02 0.000E+00 -.132E+03 0.226E-02 0.294E-11 0.519E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.92828 8.02780 1.57832 -0.000592 0.000000 0.011223 4.44729 8.02780 4.11241 0.009965 0.000000 -0.007268 5.59576 13.18531 4.55157 -0.000781 0.005804 -0.007757 5.59576 2.87029 4.55157 -0.000781 -0.005804 -0.007757 0.03796 0.00000 4.20004 0.005374 0.000000 0.002635 3.42282 0.00000 1.33844 -0.006340 0.000000 -0.000568 2.87804 4.95087 2.19483 -0.003050 0.002957 0.001063 2.87804 11.10473 2.19483 -0.003050 -0.002957 0.001063 8.88245 12.19412 3.26689 -0.001390 -0.001841 0.000343 8.88245 3.86148 3.26689 -0.001390 0.001841 0.000343 1.39145 12.18079 7.97689 -0.003667 0.005823 -0.014161 1.39145 3.87481 7.97689 -0.003667 -0.005823 -0.014161 8.40056 0.00000 8.22731 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0.92246 0.00000 9.79739 0.015900 0.000000 0.021812 5.74376 0.00000 7.91697 0.003753 0.000000 -0.008905 1.62672 0.00000 8.38052 -0.003210 0.000000 0.011515 1.35925 2.59570 2.56799 -0.012561 0.008097 0.001845 1.35925 13.45990 2.56799 -0.012561 -0.008097 0.001845 0.32602 2.14831 1.48664 0.001881 0.024584 0.016305 0.32602 13.90729 1.48664 0.001881 -0.024584 0.016305 4.50722 13.43448 9.32719 0.009718 -0.003837 -0.009836 4.50722 2.62112 9.32719 0.009718 0.003837 -0.009836 6.01403 14.07199 9.26895 0.005502 0.008838 0.009871 6.01403 1.98361 9.26895 0.005502 -0.008838 0.009871 9.45601 10.69251 9.35258 -0.002004 0.004614 0.012633 9.45601 5.36309 9.35258 -0.002004 -0.004614 0.012633 1.23353 9.92379 8.96336 0.004977 -0.010831 0.007631 1.23353 6.13181 8.96336 0.004977 0.010831 0.007631 7.12923 2.15460 1.82659 -0.003103 0.004454 0.003892 7.12923 13.90100 1.82659 -0.003103 -0.004454 0.003892 6.74578 3.69587 1.49889 -0.003501 -0.001284 0.001716 6.74578 12.35973 1.49889 -0.003501 0.001284 0.001716 5.71795 0.00000 3.87549 -0.003605 0.000000 0.012769 0.21289 0.00000 11.90004 0.024377 0.000000 -0.023370 4.39240 0.00000 4.72233 -0.047155 0.000000 -0.001051 1.77676 0.00000 12.02678 -0.059444 0.000000 -0.027260 ----------------------------------------------------------------------------------- total drift: -0.079145 0.000000 0.039336 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4150755929 eV energy without entropy= -680.4150755929 energy(sigma->0) = -680.41507559 d Force = 0.5251521E-03[-0.153E-03, 0.120E-02] d Energy = 0.5087948E-03 0.164E-04 d Force = 0.8189548E+00[ 0.821E+00, 0.817E+00] d Ewald = 0.8189552E+00-0.455E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1408 total energy-change (2. order) :-0.4197623E-03 (-0.1799098E-01) number of electron 560.0000022 magnetization augmentation part 34.9583746 magnetization free energy = -0.670881663398E+03 energy without entropy= -0.670881663398E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.3210825E-03 (-0.4355238E-03) number of electron 560.0000022 magnetization augmentation part 34.9585182 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1308 1.1308 free energy = -0.670881984481E+03 energy without entropy= -0.670881984481E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 244( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.2565332E-04 (-0.1712176E-04) number of electron 560.0000022 magnetization augmentation part 34.9585182 magnetization free energy = -0.670881958828E+03 energy without entropy= -0.670881958827E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge 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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interactions contributing to vdW energy: 1130431 Edisp (eV): -9.53400 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 448.02741 448.02741 448.02741 Ewald 127611.81446126880.68398************ -0.00000 0.00000 700.63298 Hartree136610.46957136573.13734************ -0.00000 -0.00000 438.57033 E(xc) -2505.51058 -2509.34950 -2506.59317 -0.00000 -0.00000 2.12675 Local ************************255049.06937 0.00000 0.00000 -1091.77503 n-local -682.95174 -691.87325 -680.91568 -0.00000 -0.00000 -2.81996 augment 154.22734 169.85723 156.28415 0.00000 -0.00000 -2.49471 Kinetic 10152.55932 10372.21380 10183.32192 0.00000 -0.00000 -44.32621 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -9.70817 -11.23255 -8.37175 -0.00000 0.00000 0.43456 ------------------------------------------------------------------------------------- Total -5.58099 -6.05288 -3.78675 0.00000 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-0.005644 0.004228 9.45691 10.69254 9.35392 0.006217 -0.000119 0.003452 9.45691 5.36306 9.35392 0.006217 0.000119 0.003452 1.23429 9.92371 8.96345 0.006025 -0.010150 0.008641 1.23429 6.13189 8.96345 0.006025 0.010150 0.008641 7.12891 2.15460 1.82678 -0.001402 0.003329 0.004454 7.12891 13.90100 1.82678 -0.001402 -0.003329 0.004454 6.74589 3.69562 1.49880 -0.003835 0.001265 0.001292 6.74589 12.35998 1.49880 -0.003835 -0.001265 0.001292 5.71778 0.00000 3.87559 -0.001101 0.000000 0.007042 0.21141 0.00000 11.89954 -0.010568 0.000000 -0.007715 4.39212 0.00000 4.72267 -0.025637 0.000000 0.000393 1.77398 0.00000 12.02684 -0.043169 0.000000 -0.018230 ----------------------------------------------------------------------------------- total drift: -0.074496 0.000000 0.069450 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4159576586 eV energy without entropy= -680.4159576586 energy(sigma->0) = -680.41595766 d Force = 0.8485321E-03[ 0.433E-03, 0.126E-02] d Energy = 0.8820658E-03-0.335E-04 d Force = 0.1466597E+01[ 0.147E+01, 0.147E+01] d Ewald = 0.1466597E+01 0.274E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000882 1 .order -0.000849 -0.001264 -0.000433 (g-gl).g = 0.627E-02 g.g = 0.648E-02 gl.gl = 0.556E-02 g(Force) = 0.648E-02 g(Stress)= 0.000E+00 ortho =-0.421E-03 gamma = 1.12769 trial = 0.21057 opt step = 0.32015 (harmonic = 0.32015) maximal distance =0.00239562 next E = -680.416037 (d E = -0.00096) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) : 0.6366843E-04 (-0.4838764E-02) number of electron 560.0000024 magnetization augmentation part 34.9580030 magnetization free energy = -0.670881920812E+03 energy without entropy= -0.670881920812E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.8035186E-04 (-0.1151255E-03) number of electron 560.0000024 magnetization augmentation part 34.9581220 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1991 1.1991 free energy = -0.670882001164E+03 energy without entropy= -0.670882001164E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 245( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1056 total energy-change (2. order) : 0.9391923E-05 (-0.4217025E-05) number of electron 560.0000024 magnetization augmentation part 34.9581220 magnetization free energy = -0.670881991772E+03 energy without entropy= -0.670881991772E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1183 2 -39.8177 3 -39.5843 4 -39.5843 5 -39.9044 6 -40.5857 7 -40.5009 8 -40.5009 9 -44.2071 10 -44.2071 11 -42.3718 12 -42.3718 13 -42.3311 14 -42.3831 15 -42.3250 16 -42.3250 17 -99.0589 18 -99.0589 19 -98.7415 20 -98.7415 21 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-0.009948 0.009624 1.23468 6.13194 8.96350 0.006750 0.009948 0.009624 7.12874 2.15460 1.82688 -0.001015 0.002569 0.005104 7.12874 13.90100 1.82688 -0.001015 -0.002569 0.005104 6.74595 3.69549 1.49875 -0.004396 0.002554 0.001406 6.74595 12.36011 1.49875 -0.004396 -0.002554 0.001406 5.71770 0.00000 3.87565 -0.000090 0.000000 0.004091 0.21064 0.00000 11.89928 -0.030570 0.000000 0.001121 4.39197 0.00000 4.72284 -0.014318 0.000000 0.001515 1.77253 0.00000 12.02688 -0.034944 0.000000 -0.012673 ----------------------------------------------------------------------------------- total drift: -0.016728 0.000000 0.035734 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4160466787 eV energy without entropy= -680.4160466787 energy(sigma->0) = -680.41604668 d Force = 0.1054296E-03[-0.143E-04, 0.225E-03] d Energy = 0.8902012E-04 0.164E-04 d Force = 0.7644733E+00[ 0.765E+00, 0.764E+00] d Ewald = 0.7644743E+00-0.980E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.4347346E-03 (-0.6097431E-02) number of electron 560.0000026 magnetization augmentation part 34.9589623 magnetization free energy = -0.670882435899E+03 energy without entropy= -0.670882435899E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.1299773E-03 (-0.1607579E-03) number of electron 560.0000026 magnetization augmentation part 34.9583206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 1.1344 free energy = -0.670882565876E+03 energy without entropy= -0.670882565876E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 246( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) : 0.1232951E-04 (-0.4984848E-05) number of electron 560.0000026 magnetization augmentation part 34.9583206 magnetization free energy = -0.670882553547E+03 energy without entropy= -0.670882553547E+03 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.1045 1.0714 0.9698 0.9406 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -41.1179 2 -39.8185 3 -39.5836 4 -39.5836 5 -39.9042 6 -40.5852 7 -40.5012 8 -40.5012 9 -44.2072 10 -44.2072 11 -42.3733 12 -42.3733 13 -42.3315 14 -42.3846 15 -42.3252 16 -42.3252 17 -99.0597 18 -99.0597 19 -98.7422 20 -98.7422 21 -97.1170 22 -97.1170 23 -97.1887 24 -97.1887 25 -98.1865 26 -98.3782 27 -98.1995 28 -98.1995 29 -98.1018 30 -97.5052 31 -98.1441 32 -98.1441 33 -78.2832 34 -78.2832 35 -78.5231 36 -78.5231 37 -78.4969 38 -78.4969 39 -78.6735 40 -78.6735 41 -78.2912 42 -78.2912 43 -78.4248 44 -78.4248 45 -78.9546 46 -78.9546 47 -78.2679 48 -78.2679 49 -79.3665 50 -80.2967 51 -80.2967 52 -78.9132 53 -78.9132 54 -79.0293 55 -79.0293 56 -80.0028 57 -80.0028 58 -76.9886 59 -76.9886 60 -76.9060 61 -76.9060 62 -76.8428 63 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300 2.2422 0.00000 301 2.3349 0.00000 302 2.3826 0.00000 303 2.4356 0.00000 304 2.4700 0.00000 305 2.5716 0.00000 306 2.6389 0.00000 307 2.6996 0.00000 308 2.7770 0.00000 309 2.7934 0.00000 310 2.8104 0.00000 311 2.8480 0.00000 312 2.8579 0.00000 313 2.9012 0.00000 314 2.9607 0.00000 315 3.0478 0.00000 316 3.0480 0.00000 317 3.1364 0.00000 318 3.1582 0.00000 319 3.1669 0.00000 320 3.1903 0.00000 321 3.2828 0.00000 322 3.2846 0.00000 323 3.3353 0.00000 324 3.3732 0.00000 325 3.4194 0.00000 326 3.4244 0.00000 327 3.4914 0.00000 328 3.4963 0.00000 329 3.5569 0.00000 330 3.5572 0.00000 331 3.6113 0.00000 332 3.6601 0.00000 333 3.6641 0.00000 334 3.7122 0.00000 335 3.7289 0.00000 336 3.7379 0.00000 337 3.7785 0.00000 338 3.8138 0.00000 339 3.8769 0.00000 340 3.8895 0.00000 341 3.9166 0.00000 342 3.9254 0.00000 343 3.9949 0.00000 344 4.0123 0.00000 345 4.0255 0.00000 346 4.0486 0.00000 347 4.0510 0.00000 348 4.0852 0.00000 349 4.1152 0.00000 350 4.1198 0.00000 351 4.1821 0.00000 352 4.1848 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2.00000 48 -22.7526 2.00000 49 -22.7451 2.00000 50 -22.4280 2.00000 51 -21.4648 2.00000 52 -21.4548 2.00000 53 -21.3872 2.00000 54 -21.3839 2.00000 55 -21.3595 2.00000 56 -21.3491 2.00000 57 -21.3251 2.00000 58 -21.2990 2.00000 59 -21.2851 2.00000 60 -21.2703 2.00000 61 -21.2485 2.00000 62 -21.2352 2.00000 63 -18.0169 2.00000 64 -17.9010 2.00000 65 -17.8333 2.00000 66 -17.7928 2.00000 67 -17.7858 2.00000 68 -17.6914 2.00000 69 -17.6786 2.00000 70 -17.3268 2.00000 71 -17.2583 2.00000 72 -17.1645 2.00000 73 -17.1424 2.00000 74 -16.8295 2.00000 75 -16.7846 2.00000 76 -16.7664 2.00000 77 -16.7400 2.00000 78 -16.7261 2.00000 79 -16.7187 2.00000 80 -16.6502 2.00000 81 -16.6491 2.00000 82 -16.5577 2.00000 83 -16.1474 2.00000 84 -16.1391 2.00000 85 -16.0844 2.00000 86 -16.0531 2.00000 87 -16.0475 2.00000 88 -16.0269 2.00000 89 -15.8877 2.00000 90 -15.8725 2.00000 91 -15.8499 2.00000 92 -15.8413 2.00000 93 -15.8299 2.00000 94 -15.8237 2.00000 95 -13.4062 2.00000 96 -13.2488 2.00000 97 -13.1844 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2.00000 146 -9.3581 2.00000 147 -9.3007 2.00000 148 -9.2669 2.00000 149 -9.1100 2.00000 150 -9.0423 2.00000 151 -8.9656 2.00000 152 -8.9294 2.00000 153 -8.8870 2.00000 154 -8.6513 2.00000 155 -8.4597 2.00000 156 -8.4082 2.00000 157 -8.3697 2.00000 158 -8.2913 2.00000 159 -8.2046 2.00000 160 -8.1475 2.00000 161 -7.9878 2.00000 162 -7.9831 2.00000 163 -7.9472 2.00000 164 -7.9385 2.00000 165 -7.9034 2.00000 166 -7.8273 2.00000 167 -7.7672 2.00000 168 -7.7593 2.00000 169 -7.7189 2.00000 170 -7.6352 2.00000 171 -7.6249 2.00000 172 -7.5598 2.00000 173 -7.4986 2.00000 174 -7.4762 2.00000 175 -7.4704 2.00000 176 -7.4052 2.00000 177 -7.3873 2.00000 178 -7.2744 2.00000 179 -7.2201 2.00000 180 -7.2044 2.00000 181 -7.1752 2.00000 182 -7.1604 2.00000 183 -7.1102 2.00000 184 -7.0774 2.00000 185 -7.0609 2.00000 186 -7.0358 2.00000 187 -7.0177 2.00000 188 -6.9446 2.00000 189 -6.9405 2.00000 190 -6.8933 2.00000 191 -6.8906 2.00000 192 -6.8168 2.00000 193 -6.8128 2.00000 194 -6.7241 2.00000 195 -6.7214 2.00000 196 -6.7012 2.00000 197 -6.6587 2.00000 198 -6.5460 2.00000 199 -6.4629 2.00000 200 -6.3920 2.00000 201 -6.3414 2.00000 202 -6.3157 2.00000 203 -6.2655 2.00000 204 -6.2305 2.00000 205 -6.1979 2.00000 206 -6.1514 2.00000 207 -6.1167 2.00000 208 -6.0997 2.00000 209 -6.0624 2.00000 210 -6.0407 2.00000 211 -6.0393 2.00000 212 -6.0377 2.00000 213 -6.0229 2.00000 214 -6.0151 2.00000 215 -5.9957 2.00000 216 -5.9837 2.00000 217 -5.9746 2.00000 218 -5.9664 2.00000 219 -5.9426 2.00000 220 -5.9157 2.00000 221 -5.8662 2.00000 222 -5.8554 2.00000 223 -5.8539 2.00000 224 -5.8242 2.00000 225 -5.7946 2.00000 226 -5.7756 2.00000 227 -5.7699 2.00000 228 -5.7621 2.00000 229 -5.7270 2.00000 230 -5.6831 2.00000 231 -5.6746 2.00000 232 -5.6430 2.00000 233 -5.6010 2.00000 234 -5.4787 2.00000 235 -5.4664 2.00000 236 -5.4613 2.00000 237 -5.3745 2.00000 238 -5.3288 2.00000 239 -5.2714 2.00000 240 -5.2621 2.00000 241 -5.1745 2.00000 242 -5.1638 2.00000 243 -5.1620 2.00000 244 -5.1474 2.00000 245 -5.1357 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----------------------------------------------------------------------------------- 7.92887 8.02780 1.57822 -0.000086 0.000000 0.010993 4.44875 8.02780 4.11107 0.007756 0.000000 -0.008637 5.59557 13.18544 4.55131 0.003598 0.004734 -0.005178 5.59557 2.87016 4.55131 0.003598 -0.004734 -0.005178 0.03817 0.00000 4.20015 0.002727 0.000000 0.001505 3.42202 0.00000 1.33881 -0.005083 0.000000 -0.001714 2.87730 4.95152 2.19448 -0.003978 0.003205 0.000240 2.87730 11.10408 2.19448 -0.003978 -0.003205 0.000240 8.88242 12.19389 3.26657 0.000159 0.003622 0.003547 8.88242 3.86171 3.26657 0.000159 -0.003622 0.003547 1.39081 12.18151 7.97677 0.013074 -0.003375 -0.010041 1.39081 3.87409 7.97677 0.013074 0.003375 -0.010041 8.40040 0.00000 8.22829 -0.011267 0.000000 0.014935 3.47042 8.02780 8.00190 -0.003735 0.000000 -0.003133 6.14297 11.81201 8.21601 -0.001870 0.005940 -0.011157 6.14297 4.24359 8.21601 -0.001870 -0.005940 -0.011157 8.52879 13.36771 6.15356 -0.033743 0.022846 -0.014744 8.52879 2.68789 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13.07893 6.65453 0.039265 -0.017080 0.000868 7.18379 2.97667 6.65453 0.039265 0.017080 0.000868 9.04202 14.68909 6.61179 -0.001169 -0.005463 0.015303 9.04202 1.36651 6.61179 -0.001169 0.005463 0.015303 4.00498 9.36862 6.44129 -0.010725 -0.013157 -0.007286 4.00498 6.68698 6.44129 -0.010725 0.013157 -0.007286 2.37268 11.19581 6.21535 -0.021402 -0.011832 -0.001893 2.37268 4.85979 6.21535 -0.021402 0.011832 -0.001893 8.42116 13.50536 4.62555 -0.004809 -0.032706 -0.020285 8.42116 2.55024 4.62555 -0.004809 0.032706 -0.020285 4.03363 10.77424 4.48525 -0.004482 -0.012834 -0.019442 4.03363 5.28136 4.48525 -0.004482 0.012834 -0.019442 1.51128 8.02780 7.09516 -0.003415 0.000000 0.002539 7.78500 10.52585 3.23014 0.005124 -0.004101 -0.003606 7.78500 5.52975 3.23014 0.005124 0.004101 -0.003606 2.09638 14.00372 7.09755 0.010585 0.007946 -0.005305 2.09638 2.05188 7.09755 0.010585 -0.007946 -0.005305 7.27751 10.16218 7.45914 -0.009808 -0.008814 0.003007 7.27751 5.89342 7.45914 -0.009808 0.008814 0.003007 0.80582 11.00181 4.01320 0.004696 0.003980 -0.003243 0.80582 5.05379 4.01320 0.004696 -0.003980 -0.003243 2.94166 11.99197 9.19667 0.003118 -0.005110 -0.002919 2.94166 4.06363 9.19667 0.003118 0.005110 -0.002919 7.74974 12.06679 9.41226 -0.000346 0.004965 -0.003281 7.74974 3.98881 9.41226 -0.000346 -0.004965 -0.003281 0.23838 13.25372 9.18452 -0.016458 0.010323 -0.003829 0.23838 2.80188 9.18452 -0.016458 -0.010323 -0.003829 7.76580 14.50832 9.37727 0.018356 -0.012431 -0.008558 7.76580 1.54728 9.37727 0.018356 0.012431 -0.008558 2.83175 9.56572 9.15942 0.015885 0.007220 0.000130 2.83175 6.48988 9.15942 0.015885 -0.007220 0.000130 4.97943 10.71790 9.42061 -0.008177 -0.008895 0.003499 4.97943 5.33770 9.42061 -0.008177 0.008895 0.003499 8.65091 13.31246 11.32057 0.006449 0.001970 -0.034963 8.65091 2.74314 11.32057 0.006449 -0.001970 -0.034963 3.36077 10.71805 11.25447 0.003733 0.003173 -0.003809 3.36077 5.33755 11.25447 0.003733 -0.003173 -0.003809 5.35976 8.02780 8.75753 0.011958 0.000000 -0.024127 6.51968 0.00000 7.33227 -0.004565 0.000000 -0.004502 0.75575 0.00000 8.80517 -0.005771 0.000000 0.018492 0.59815 2.95664 2.00352 0.007535 0.000650 0.006930 0.59815 13.09896 2.00352 0.007535 -0.000650 0.006930 5.27774 13.64104 8.75558 0.011966 -0.010232 -0.003191 5.27774 2.41456 8.75558 0.011966 0.010232 -0.003191 0.40576 10.38507 8.60099 0.005197 0.010489 0.008127 0.40576 5.67053 8.60099 0.005197 -0.010489 0.008127 7.31111 3.10207 2.04913 0.002010 -0.000786 -0.004691 7.31111 12.95353 2.04913 0.002010 0.000786 -0.004691 5.36560 0.00000 4.81074 -0.025992 0.000000 -0.002114 1.03889 0.00000 11.39324 -0.018382 0.000000 -0.006492 1.30257 8.02780 6.14862 -0.007876 0.000000 0.021205 0.67037 8.02780 7.58269 0.005956 0.000000 0.006282 6.94471 10.47517 2.67162 -0.002619 0.000901 0.008582 6.94471 5.58043 2.67162 -0.002619 -0.000901 0.008582 7.75256 9.79680 3.91080 0.001137 0.006341 0.002827 7.75256 6.25880 3.91080 0.001137 -0.006341 0.002827 2.40949 13.81991 6.19003 -0.004065 -0.002512 0.003245 2.40949 2.23569 6.19003 -0.004065 0.002512 0.003245 1.21098 14.43318 6.99121 -0.006070 0.006160 0.002160 1.21098 1.62242 6.99121 -0.006070 -0.006160 0.002160 8.24032 10.27617 7.62458 0.016980 -0.001337 0.011549 8.24032 5.77943 7.62458 0.016980 0.001337 0.011549 7.17881 9.67327 6.62112 0.013296 0.009186 0.001342 7.17881 6.38233 6.62112 0.013296 -0.009186 0.001342 0.79322 10.02886 3.85812 0.002352 -0.001082 0.003291 0.79322 6.02674 3.85812 0.002352 0.001082 0.003291 1.31041 11.14643 4.87973 0.001007 -0.005738 -0.006663 1.31041 4.90917 4.87973 0.001007 0.005738 -0.006663 5.46206 8.02780 9.72294 -0.002779 0.000000 0.017792 6.25043 8.02780 8.37643 -0.014152 0.000000 -0.014298 6.17589 0.00000 6.41410 -0.004377 0.000000 0.003902 0.92141 0.00000 9.79843 0.014510 0.000000 0.007647 5.74337 0.00000 7.91665 0.002763 0.000000 -0.007506 1.62637 0.00000 8.38087 -0.008809 0.000000 0.016069 1.35930 2.59603 2.56796 -0.007712 -0.001713 0.003147 1.35930 13.45957 2.56796 -0.007712 0.001713 0.003147 0.32560 2.14845 1.48665 -0.001660 -0.000629 0.003502 0.32560 13.90715 1.48665 -0.001660 0.000629 0.003502 4.50760 13.43383 9.32553 0.002349 -0.003953 -0.007961 4.50760 2.62177 9.32553 0.002349 0.003953 -0.007961 6.01390 14.07225 9.26764 -0.006981 0.001028 -0.002649 6.01390 1.98335 9.26764 -0.006981 -0.001028 -0.002649 9.45793 10.69254 9.35525 0.010367 -0.001941 0.000765 9.45793 5.36306 9.35525 0.010367 0.001941 0.000765 1.23512 9.92351 8.96365 0.003000 -0.006473 0.007807 1.23512 6.13209 8.96365 0.003000 0.006473 0.007807 7.12858 2.15463 1.82703 -0.001845 -0.004937 0.003533 7.12858 13.90097 1.82703 -0.001845 0.004937 0.003533 6.74596 3.69540 1.49872 -0.002564 0.001076 0.003195 6.74596 12.36020 1.49872 -0.002564 -0.001076 0.003195 5.71761 0.00000 3.87574 0.002378 0.000000 -0.002299 0.20958 0.00000 11.89905 -0.033258 0.000000 0.001741 4.39168 0.00000 4.72302 0.008006 0.000000 0.003086 1.77078 0.00000 12.02677 -0.001832 0.000000 0.014933 ----------------------------------------------------------------------------------- total drift: -0.023669 0.000000 0.011426 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -680.4165813166 eV energy without entropy= -680.4165813166 energy(sigma->0) = -680.41658132 d Force = 0.5346703E-03[ 0.363E-03, 0.707E-03] d Energy = 0.5346379E-03 0.324E-07 d Force = 0.4699621E+00[ 0.470E+00, 0.470E+00] d Ewald = 0.4699623E+00-0.139E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000535 1 .order -0.000535 -0.000707 -0.000363 (g-gl).g = 0.285E-02 g.g = 0.310E-02 gl.gl = 0.648E-02 g(Force) = 0.310E-02 g(Stress)= 0.000E+00 ortho =-0.131E-03 gamma = 0.43944 trial = 0.23249 opt step = 0.47741 (harmonic = 0.47741) maximal distance =0.00186186 next E = -680.416772 (d E = -0.00073) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 7.3 % volume of typ 2: 2.2 % volume of typ 3: 0.9 % volume of typ 4: 0.8 % volume of typ 5: 2.3 % volume of typ 6: 0.2 % total charge # of ion s p d tot ------------------------------------------ 1 2.017 5.970 0.153 8.140 2 2.046 6.040 0.265 8.351 3 2.060 6.075 0.311 8.446 4 2.060 6.075 0.311 8.446 5 2.032 6.013 0.215 8.260 6 2.043 6.006 0.199 8.248 7 2.043 6.027 0.243 8.313 8 2.043 6.027 0.243 8.313 9 0.281 0.419 0.270 0.970 10 0.281 0.419 0.270 0.970 11 0.258 0.384 0.251 0.893 12 0.258 0.384 0.251 0.893 13 0.250 0.375 0.247 0.873 14 0.250 0.381 0.255 0.886 15 0.249 0.370 0.241 0.860 16 0.249 0.370 0.241 0.860 17 1.051 1.905 0.821 3.777 18 1.051 1.905 0.821 3.777 19 1.050 1.900 0.817 3.767 20 1.050 1.900 0.817 3.767 21 1.050 1.898 0.813 3.761 22 1.050 1.898 0.813 3.761 23 1.051 1.899 0.809 3.759 24 1.051 1.899 0.809 3.759 25 1.316 2.835 0.001 4.152 26 1.318 2.849 0.003 4.170 27 1.317 2.853 0.002 4.173 28 1.317 2.853 0.002 4.173 29 1.318 2.840 0.002 4.161 30 1.318 2.840 0.002 4.160 31 1.318 2.843 0.002 4.163 32 1.318 2.843 0.002 4.163 33 1.262 2.925 0.016 4.203 34 1.262 2.925 0.016 4.203 35 1.267 2.918 0.017 4.203 36 1.267 2.918 0.017 4.203 37 1.268 2.918 0.017 4.203 38 1.268 2.918 0.017 4.203 39 1.264 2.916 0.015 4.196 40 1.264 2.916 0.015 4.196 41 1.262 2.926 0.016 4.204 42 1.262 2.926 0.016 4.204 43 1.262 2.905 0.014 4.181 44 1.262 2.905 0.014 4.181 45 1.255 2.926 0.012 4.193 46 1.255 2.926 0.012 4.193 47 1.264 2.901 0.015 4.179 48 1.264 2.901 0.015 4.179 49 1.236 2.978 0.014 4.228 50 1.234 2.985 0.010 4.229 51 1.234 2.985 0.010 4.229 52 1.245 2.958 0.014 4.217 53 1.245 2.958 0.014 4.217 54 1.237 2.972 0.013 4.223 55 1.237 2.972 0.013 4.223 56 1.231 2.984 0.011 4.226 57 1.231 2.984 0.011 4.226 58 1.257 2.923 0.013 4.194 59 1.257 2.923 0.013 4.194 60 1.256 2.920 0.013 4.189 61 1.256 2.920 0.013 4.189 62 1.256 2.939 0.014 4.209 63 1.256 2.939 0.014 4.209 64 1.256 2.917 0.012 4.185 65 1.256 2.917 0.012 4.185 66 1.254 2.918 0.012 4.183 67 1.254 2.918 0.012 4.183 68 1.258 2.930 0.015 4.203 69 1.258 2.930 0.015 4.203 70 1.281 2.880 0.021 4.182 71 1.281 2.880 0.021 4.182 72 1.283 2.877 0.021 4.182 73 1.283 2.877 0.021 4.182 74 1.231 2.999 0.013 4.242 75 1.232 2.993 0.013 4.238 76 1.229 2.998 0.011 4.239 77 1.238 2.968 0.011 4.218 78 1.238 2.968 0.011 4.218 79 1.239 2.971 0.013 4.222 80 1.239 2.971 0.013 4.222 81 1.239 2.965 0.012 4.215 82 1.239 2.965 0.012 4.215 83 1.233 2.980 0.011 4.224 84 1.233 2.980 0.011 4.224 85 1.242 2.955 0.013 4.210 86 1.236 2.969 0.014 4.219 87 0.157 0.006 0.000 0.164 88 0.155 0.006 0.000 0.161 89 0.141 0.006 0.000 0.147 90 0.141 0.006 0.000 0.147 91 0.144 0.006 0.000 0.150 92 0.144 0.006 0.000 0.150 93 0.155 0.006 0.000 0.161 94 0.155 0.006 0.000 0.161 95 0.149 0.006 0.000 0.155 96 0.149 0.006 0.000 0.155 97 0.149 0.006 0.000 0.156 98 0.149 0.006 0.000 0.156 99 0.155 0.006 0.000 0.161 100 0.155 0.006 0.000 0.161 101 0.150 0.006 0.000 0.156 102 0.150 0.006 0.000 0.156 103 0.136 0.006 0.000 0.142 104 0.136 0.006 0.000 0.142 105 0.155 0.006 0.000 0.161 106 0.156 0.006 0.000 0.162 107 0.150 0.006 0.000 0.157 108 0.138 0.006 0.000 0.145 109 0.155 0.006 0.000 0.162 110 0.157 0.006 0.000 0.164 111 0.141 0.006 0.000 0.148 112 0.141 0.006 0.000 0.148 113 0.144 0.006 0.000 0.150 114 0.144 0.006 0.000 0.150 115 0.151 0.006 0.000 0.157 116 0.151 0.006 0.000 0.157 117 0.145 0.006 0.000 0.151 118 0.145 0.006 0.000 0.151 119 0.151 0.006 0.000 0.157 120 0.151 0.006 0.000 0.157 121 0.138 0.006 0.000 0.144 122 0.138 0.006 0.000 0.144 123 0.146 0.006 0.000 0.152 124 0.146 0.006 0.000 0.152 125 0.148 0.006 0.000 0.154 126 0.148 0.006 0.000 0.154 127 0.146 0.006 0.000 0.152 128 0.155 0.006 0.000 0.161 129 0.154 0.006 0.000 0.160 130 0.158 0.006 0.000 0.164 -------------------------------------------------- tot 111.49 248.29 11.28 371.06 total amount of memory used by VASP MPI-rank0 189508. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 17407. kBytes fftplans : 13974. kBytes grid : 69672. kBytes one-center: 1054. kBytes wavefun : 57401. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 44219.309 User time (sec): 42504.706 System time (sec): 1714.600 Elapsed time (sec): 44354.411 Maximum memory used (kb): 319836. Average memory used (kb): N/A Minor page faults: 21616642 Major page faults: 0 Voluntary context switches: 81493