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 08:38:45 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 = M7_011_job56 continue PREC = Accurate ENCUT = 750 IBRION = 2 NSW = 800 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 60 ALGO = Normal (blocked Davidson) IVDW = 1 LVDW = .TRUE. VDW_S6 = 0.75 VDW_SCALING = 0.75 ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 0 SIGMA = 0.05 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.36 1.02 0.73 0.32 NPAR = 32 POTCAR: PAW_PBE Mg 13Apr2007 POTCAR: PAW_PBE S 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 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 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 = 18.90 optimisation between [QCUT,QGAM] = [ 13.98, 27.97] = [ 54.76,219.04] Ry Optimized for a Real-space Cutoff 1.13 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 13.984 28.265 0.13E-03 0.93E-04 0.97E-07 0 10 13.984 10.429 0.10E-03 0.77E-04 0.74E-07 1 9 13.984 13.073 0.56E-04 0.27E-03 0.20E-06 1 9 13.984 9.625 0.54E-04 0.22E-03 0.17E-06 2 9 13.984 4.652 0.15E-03 0.35E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 13.89, 27.98] = [ 54.02,219.19] Ry Optimized for a Real-space Cutoff 1.13 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 13.889 187.594 0.36E-04 0.13E-03 0.11E-06 0 10 13.889 164.243 0.36E-04 0.13E-03 0.11E-06 1 9 13.889 67.533 0.22E-03 0.14E-04 0.15E-06 1 9 13.889 50.729 0.21E-03 0.13E-04 0.15E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 13.86, 27.97] = [ 53.82,219.13] 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 13.863 20.381 0.18E-03 0.38E-03 0.57E-07 0 8 13.863 15.268 0.19E-03 0.41E-03 0.60E-07 1 8 13.863 5.964 0.12E-03 0.38E-03 0.12E-06 1 8 13.863 5.382 0.93E-04 0.32E-03 0.10E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 14.02, 28.05] = [ 55.07,220.28] 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 14.024 19.460 0.20E-03 0.14E-03 0.17E-06 0 8 14.024 12.209 0.19E-03 0.14E-03 0.16E-06 1 8 14.024 4.655 0.95E-04 0.20E-03 0.19E-06 PAW_PBE Mg 13Apr2007 : energy of atom 1 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) PAW_PBE S 06Sep2000 : energy of atom 2 EATOM= -276.8230 kinetic energy error for atom= 0.0006 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.0059 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) POSCAR: M7_011_job56 continue 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 0.504 0.229 0.124- 33 2.08 79 2.08 35 2.09 36 2.10 80 2.10 34 2.11 2 0.985 0.264 0.276- 85 2.03 92 2.05 84 2.08 86 2.08 91 2.09 83 2.11 3 0.438 0.469 0.157- 62 2.01 74 2.02 30 2.03 50 2.04 28 2.05 4 0.945 0.505 0.197- 68 1.99 77 2.02 26 2.04 70 2.07 65 2.09 5 0.999 0.743 0.133- 87 2.03 32 2.07 94 2.09 93 2.09 31 2.11 88 2.12 6 0.492 0.003 0.220- 61 2.02 63 2.04 72 2.08 75 2.10 73 2.19 27 2.19 7 0.898 0.002 0.266- 53 2.00 67 2.05 66 2.09 78 2.09 25 2.13 73 2.25 8 0.497 0.756 0.295- 81 2.06 82 2.08 95 2.09 90 2.09 89 2.11 96 2.18 9 0.150 0.127 0.147- 19 1.46 21 1.48 23 1.52 37 1.52 10 0.845 0.345 0.091- 24 1.47 20 1.48 22 1.49 38 1.55 11 0.618 0.149 0.314- 41 1.47 43 1.48 49 1.51 55 1.54 12 0.324 0.380 0.242- 44 1.48 50 1.49 42 1.49 56 1.51 13 0.364 0.858 0.123- 45 1.47 17 1.50 51 1.50 57 1.52 14 0.643 0.631 0.153- 46 1.47 18 1.49 58 1.50 52 1.52 15 0.824 0.873 0.273- 47 1.46 53 1.49 59 1.51 39 1.52 16 0.102 0.656 0.315- 60 1.46 48 1.48 54 1.52 40 1.53 17 0.239 0.851 0.088- 13 1.50 18 0.736 0.621 0.100- 14 1.49 19 0.057 0.174 0.128- 9 1.46 20 0.976 0.311 0.105- 10 1.48 21 0.080 0.081 0.162- 9 1.48 22 0.867 0.401 0.080- 10 1.49 23 0.256 0.109 0.098- 9 1.52 24 0.771 0.325 0.041- 10 1.47 25 0.929 0.998 0.171- 99 0.98 97 1.01 7 2.13 26 0.865 0.518 0.113- 100 0.98 98 0.99 4 2.04 27 0.481 0.051 0.139- 101 0.97 103 1.01 6 2.19 28 0.498 0.516 0.091- 104 0.97 102 1.02 3 2.05 29 0.210 0.990 0.095- 105 0.98 154 0.99 30 0.292 0.529 0.186- 109 0.99 106 1.03 3 2.03 31 0.873 0.708 0.073- 112 0.97 110 0.99 5 2.11 32 0.147 0.758 0.073- 113 0.97 111 1.00 5 2.07 33 0.646 0.240 0.058- 116 0.97 114 1.02 1 2.08 34 0.395 0.186 0.065- 115 0.97 117 1.01 1 2.11 35 0.624 0.156 0.143- 118 0.98 186 1.01 1 2.09 36 0.358 0.295 0.099- 119 0.97 187 1.00 1 2.10 37 0.230 0.139 0.202- 9 1.52 38 0.752 0.347 0.147- 10 1.55 39 0.749 0.860 0.217- 15 1.52 40 0.195 0.663 0.262- 16 1.53 41 0.717 0.171 0.352- 11 1.47 42 0.213 0.390 0.288- 12 1.49 43 0.494 0.188 0.301- 11 1.48 44 0.438 0.338 0.263- 12 1.48 45 0.461 0.808 0.124- 13 1.47 46 0.530 0.674 0.142- 14 1.47 47 0.937 0.831 0.287- 15 1.46 48 0.970 0.692 0.308- 16 1.48 49 0.581 0.099 0.341- 11 1.51 50 0.376 0.431 0.231- 12 1.49 3 2.04 51 0.423 0.903 0.096- 13 1.50 52 0.589 0.579 0.167- 14 1.52 53 0.872 0.925 0.262- 15 1.49 7 2.00 54 0.075 0.599 0.311- 16 1.52 55 0.688 0.132 0.254- 11 1.54 56 0.264 0.363 0.184- 12 1.51 57 0.322 0.874 0.187- 13 1.52 58 0.727 0.642 0.206- 14 1.50 59 0.720 0.880 0.323- 15 1.51 60 0.174 0.666 0.370- 16 1.46 61 0.398 0.065 0.269- 122 0.99 128 1.00 6 2.02 62 0.632 0.442 0.181- 129 0.99 123 1.01 3 2.01 63 0.592 0.945 0.166- 124 1.00 130 1.01 6 2.04 64 0.415 0.584 0.262- 131 0.99 125 0.99 65 0.092 0.493 0.264- 132 0.98 126 1.00 4 2.09 66 0.100 0.972 0.289- 133 0.97 127 1.00 7 2.09 67 0.946 0.078 0.264- 140 0.99 134 1.00 7 2.05 68 0.014 0.431 0.168- 141 0.98 135 1.02 4 1.99 69 0.009 0.898 0.136- 136 0.98 142 1.01 70 0.975 0.584 0.200- 137 1.00 143 1.01 4 2.07 71 0.641 0.396 0.298- 138 0.97 144 0.99 72 0.519 0.959 0.299- 139 0.97 145 1.01 6 2.08 73 0.690 0.030 0.228- 192 0.99 146 1.02 6 2.19 7 2.25 74 0.358 0.421 0.099- 152 0.97 147 1.00 3 2.02 75 0.302 0.977 0.206- 107 1.01 148 1.02 6 2.10 76 0.811 0.580 0.338- 149 0.98 153 0.99 77 0.774 0.517 0.247- 155 0.99 150 1.02 4 2.02 78 0.802 0.022 0.348- 151 0.97 108 1.01 7 2.09 79 0.604 0.274 0.182- 162 0.99 156 1.01 1 2.08 80 0.378 0.218 0.197- 157 1.01 163 1.01 1 2.10 81 0.380 0.724 0.231- 158 1.00 164 1.00 8 2.06 82 0.602 0.780 0.221- 159 1.00 165 1.01 8 2.08 83 0.105 0.304 0.333- 166 0.97 160 1.00 2 2.11 84 0.848 0.254 0.344- 167 0.97 161 1.01 2 2.08 85 0.108 0.277 0.206- 174 0.98 168 1.00 2 2.03 86 0.883 0.219 0.217- 175 0.98 169 0.99 2 2.08 87 0.873 0.733 0.203- 176 0.98 170 0.99 5 2.03 88 0.103 0.783 0.198- 177 0.98 171 0.99 5 2.12 89 0.406 0.713 0.361- 172 0.97 178 1.00 8 2.11 90 0.599 0.799 0.356- 179 0.97 173 1.01 8 2.09 91 0.120 0.195 0.300- 190 0.97 180 0.99 2 2.09 92 0.867 0.335 0.254- 191 0.98 181 1.00 2 2.05 93 0.872 0.815 0.113- 182 0.99 120 0.99 5 2.09 94 0.113 0.668 0.149- 121 0.98 183 1.00 5 2.09 95 0.352 0.825 0.291- 184 0.97 188 1.01 8 2.09 96 0.665 0.691 0.307- 185 0.98 189 1.01 8 2.18 97 0.961 0.962 0.153- 25 1.01 98 0.814 0.553 0.101- 26 0.99 99 0.987 0.023 0.155- 25 0.98 100 0.832 0.489 0.090- 26 0.98 101 0.516 0.026 0.107- 27 0.97 102 0.537 0.545 0.114- 28 1.02 103 0.391 0.072 0.123- 27 1.01 104 0.425 0.535 0.066- 28 0.97 105 0.220 0.024 0.077- 29 0.98 106 0.335 0.552 0.216- 30 1.03 107 0.257 0.990 0.167- 75 1.01 108 0.719 0.050 0.347- 78 1.01 109 0.228 0.513 0.212- 30 0.99 110 0.825 0.677 0.082- 31 0.99 111 0.188 0.791 0.078- 32 1.00 112 0.805 0.735 0.056- 31 0.97 113 0.222 0.729 0.069- 32 0.97 114 0.690 0.274 0.051- 33 1.02 115 0.411 0.186 0.022- 34 0.97 116 0.722 0.211 0.059- 33 0.97 117 0.336 0.158 0.074- 34 1.01 118 0.580 0.125 0.132- 35 0.98 119 0.279 0.284 0.079- 36 0.97 120 0.921 0.846 0.107- 93 0.99 121 0.065 0.636 0.146- 94 0.98 122 0.333 0.093 0.248- 61 0.99 123 0.680 0.408 0.162- 62 1.01 124 0.657 0.915 0.184- 63 1.00 125 0.343 0.616 0.266- 64 0.99 126 0.134 0.458 0.280- 65 1.00 127 0.174 0.979 0.261- 66 1.00 128 0.455 0.083 0.298- 61 1.00 129 0.640 0.433 0.224- 62 0.99 130 0.532 0.927 0.138- 63 1.01 131 0.481 0.592 0.232- 64 0.99 132 0.104 0.522 0.294- 65 0.98 133 0.106 0.933 0.290- 66 0.97 134 0.001 0.084 0.228- 67 1.00 135 0.964 0.417 0.133- 68 1.02 136 0.025 0.881 0.175- 69 0.98 137 0.019 0.592 0.239- 70 1.00 138 0.611 0.424 0.328- 71 0.97 139 0.499 0.981 0.335- 72 0.97 140 0.865 0.106 0.264- 67 0.99 141 0.089 0.403 0.180- 68 0.98 142 0.099 0.887 0.114- 69 1.01 143 0.884 0.608 0.201- 70 1.01 144 0.563 0.376 0.291- 71 0.99 145 0.598 0.931 0.310- 72 1.01 146 0.680 0.070 0.237- 73 1.02 147 0.312 0.396 0.125- 74 1.00 148 0.316 0.937 0.200- 75 1.02 149 0.750 0.614 0.335- 76 0.98 150 0.783 0.542 0.283- 77 1.02 151 0.860 0.033 0.378- 78 0.97 152 0.408 0.399 0.068- 74 0.97 153 0.905 0.590 0.334- 76 0.99 154 0.284 0.962 0.080- 29 0.99 155 0.700 0.536 0.222- 77 0.99 156 0.659 0.301 0.164- 79 1.01 157 0.324 0.187 0.194- 80 1.01 158 0.314 0.702 0.246- 81 1.00 159 0.652 0.811 0.225- 82 1.00 160 0.144 0.335 0.316- 83 1.00 161 0.804 0.221 0.346- 84 1.01 162 0.546 0.294 0.214- 79 0.99 163 0.428 0.211 0.236- 80 1.01 164 0.430 0.706 0.196- 81 1.00 165 0.546 0.788 0.184- 82 1.01 166 0.084 0.312 0.375- 83 0.97 167 0.772 0.283 0.347- 84 0.97 168 0.066 0.289 0.167- 85 1.00 169 0.935 0.206 0.181- 86 0.99 170 0.910 0.719 0.242- 87 0.99 171 0.051 0.796 0.234- 88 0.99 172 0.469 0.681 0.370- 89 0.97 173 0.652 0.828 0.344- 90 1.01 174 0.205 0.262 0.201- 85 0.98 175 0.788 0.232 0.207- 86 0.98 176 0.773 0.740 0.206- 87 0.98 177 0.200 0.773 0.209- 88 0.98 178 0.313 0.702 0.364- 89 1.00 179 0.634 0.784 0.394- 90 0.97 180 0.151 0.172 0.265- 91 0.99 181 0.834 0.340 0.212- 92 1.00 182 0.819 0.826 0.150- 93 0.99 183 0.146 0.666 0.191- 94 1.00 184 0.375 0.853 0.318- 95 0.97 185 0.755 0.701 0.317- 96 0.98 186 0.650 0.151 0.186- 35 1.01 187 0.322 0.316 0.134- 36 1.00 188 0.342 0.842 0.250- 95 1.01 189 0.682 0.672 0.267- 96 1.01 190 0.202 0.203 0.319- 91 0.97 191 0.798 0.358 0.278- 92 0.98 192 0.733 0.025 0.188- 73 0.99 LATTYP: Found a simple monoclinic cell. ALAT = 9.9005900000 B/A-ratio = 2.2523910191 C/A-ratio = 2.5533528808 COS(beta) = -0.1532583464 Lattice vectors: A1 = ( 9.9005900000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 22.3000000000) A3 = ( -3.8743250200, -24.9810495700, 0.0000000000) 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 monoclinic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 4 trial point group operations. The static configuration has the point symmetry C_1 . 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 monoclinic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 4 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 5515.3950 direct lattice vectors reciprocal lattice vectors 9.900590000 0.000000000 0.000000000 0.101004082 -0.015664780 0.000000000 3.874325020 24.981049570 0.000000000 0.000000000 0.040030344 0.000000000 0.000000000 0.000000000 22.300000000 0.000000000 0.000000000 0.044843049 length of vectors 9.900590000 25.279699998 22.300000000 0.102211593 0.040030344 0.044843049 position of ions in fractional coordinates (direct lattice) 0.504013910 0.229379010 0.123694340 0.985014030 0.263775670 0.276060330 0.438197930 0.469143750 0.157484410 0.944978970 0.504902000 0.196556580 0.998507310 0.742771220 0.133484240 0.491601740 0.002658370 0.220200100 0.898445250 0.001683110 0.265844970 0.496760820 0.755981670 0.294862270 0.150146380 0.126723160 0.146778150 0.845371240 0.345098580 0.090668380 0.618161140 0.149347310 0.313674800 0.324046090 0.379663680 0.242347730 0.363625470 0.857954160 0.122799280 0.643406030 0.630633850 0.152519110 0.823646490 0.872749200 0.273146130 0.102125040 0.655913920 0.314867890 0.238809510 0.850874730 0.087815080 0.736030400 0.620731540 0.099720790 0.057247540 0.174225240 0.127515420 0.975824480 0.310627640 0.104521880 0.080357120 0.080759230 0.161677480 0.867232360 0.401373610 0.079911690 0.255542450 0.109364990 0.098202030 0.770829880 0.324590480 0.040682800 0.928912140 0.998414780 0.171291320 0.864831440 0.517656830 0.112724220 0.480632370 0.051027760 0.138538130 0.497735480 0.516366590 0.090906190 0.209798870 0.989919290 0.094625860 0.291938890 0.529120080 0.186295000 0.873296210 0.707579730 0.073394430 0.146773650 0.757795990 0.073006170 0.646472190 0.240457440 0.058268870 0.395157580 0.186177460 0.064667910 0.624241070 0.156082200 0.142565650 0.358388150 0.294905080 0.098545700 0.229889820 0.139347090 0.202115050 0.752101110 0.346763780 0.146910340 0.749398920 0.859633220 0.216819500 0.194812040 0.663195580 0.261608160 0.717013470 0.170601030 0.352295640 0.213187750 0.389689680 0.287886490 0.493628870 0.187922430 0.301393840 0.437646190 0.338357240 0.262778510 0.461367810 0.807825070 0.123563040 0.530186610 0.674243370 0.142060840 0.937157470 0.830536010 0.287102200 0.969950220 0.691874430 0.307759140 0.580655990 0.098961290 0.340829270 0.376049210 0.430919770 0.230887170 0.422724770 0.903444660 0.095544000 0.589174170 0.578950920 0.166847010 0.872015070 0.924692380 0.262261530 0.074613650 0.598617410 0.311302780 0.688161400 0.131807830 0.253609750 0.263752820 0.362664940 0.184386300 0.321503310 0.874155670 0.186692680 0.726787800 0.641690310 0.206168010 0.719814820 0.879653860 0.322977310 0.174457100 0.665972160 0.369992700 0.397971850 0.065122410 0.268583800 0.632376000 0.442159040 0.181285410 0.591955540 0.944720100 0.165876770 0.414647950 0.583560260 0.262036010 0.092311250 0.493453110 0.264361310 0.100023810 0.971770450 0.288620370 0.945818270 0.077708770 0.263834750 0.013830370 0.431265020 0.167813750 0.009348370 0.898494700 0.135718080 0.975217380 0.584154530 0.199717340 0.641370400 0.396133260 0.298457630 0.518795530 0.959103050 0.299475760 0.689558200 0.030318650 0.227736430 0.358085040 0.421081070 0.099231130 0.301658260 0.977432470 0.205938350 0.811373770 0.580205610 0.338094270 0.774073490 0.517448190 0.247223150 0.801636110 0.021500310 0.347780710 0.604302990 0.274321600 0.182096360 0.377696710 0.217811810 0.196721470 0.380426470 0.724310940 0.231290450 0.601844960 0.780122590 0.221476130 0.105402490 0.304156200 0.333020760 0.847517270 0.254034890 0.344174210 0.107933130 0.276651580 0.206455600 0.883248940 0.219279400 0.217264410 0.872813550 0.733104760 0.203205410 0.103428580 0.782952350 0.197974870 0.405660150 0.713258170 0.361158240 0.598942950 0.798572360 0.355806910 0.119721380 0.194830120 0.299928380 0.867325750 0.335243160 0.254248690 0.872392340 0.814531840 0.113374520 0.112922290 0.667583300 0.148508800 0.352051560 0.825254840 0.291274410 0.665342070 0.690582030 0.306673720 0.960884420 0.962006300 0.153437770 0.813642220 0.553059750 0.100786000 0.986974440 0.023144540 0.154772990 0.831540750 0.488937030 0.090481960 0.515721860 0.025864400 0.107109470 0.537221200 0.545138060 0.113872650 0.391396750 0.071682980 0.123371210 0.424554630 0.535002200 0.066275040 0.220121490 0.024350710 0.076949830 0.335320180 0.552398960 0.216228870 0.256691580 0.989843890 0.166673920 0.718564260 0.050060340 0.346841220 0.228434300 0.512789470 0.211923890 0.825011320 0.676889970 0.082487380 0.188498730 0.791323160 0.077747270 0.805195720 0.735346120 0.056349460 0.222288510 0.728558890 0.069097140 0.690397380 0.273654750 0.050879280 0.410710880 0.185995710 0.021752730 0.722145950 0.210950090 0.058942260 0.335599790 0.158346690 0.074265810 0.580076560 0.125211100 0.132325100 0.279204160 0.283875520 0.078947070 0.920681790 0.845736240 0.107453680 0.065215910 0.636421160 0.146349270 0.332979470 0.092703600 0.247653950 0.679759280 0.408275880 0.161648780 0.657030680 0.914843480 0.183513030 0.343450850 0.615599740 0.265996950 0.134262840 0.457542990 0.279581270 0.174482000 0.979069920 0.260774210 0.454714210 0.082587540 0.297517670 0.640166930 0.433285880 0.224494240 0.531855870 0.927073340 0.137950400 0.481161080 0.591704720 0.231676790 0.103695330 0.521653590 0.293510910 0.106237770 0.932941010 0.289912510 0.000562780 0.084067980 0.227824800 0.964445820 0.417434840 0.132579280 0.024630080 0.880916550 0.174681800 0.018550770 0.591634160 0.238801800 0.611194840 0.423736320 0.327865150 0.499389020 0.981390910 0.334855300 0.864970710 0.106126510 0.263882680 0.088736340 0.403037220 0.179583300 0.098695360 0.886742910 0.114493770 0.883616020 0.607781660 0.201008840 0.563380120 0.376446930 0.290925870 0.598115130 0.930533320 0.309643870 0.680234010 0.070290060 0.236530480 0.312324520 0.396480230 0.124797480 0.315756520 0.937094950 0.200128080 0.750096660 0.614394690 0.335338830 0.782831890 0.541902680 0.282741470 0.860441730 0.033187070 0.378390830 0.407864560 0.399132210 0.068205050 0.904689540 0.589717110 0.334368270 0.283519700 0.962094340 0.079879120 0.700115030 0.536218620 0.221761070 0.659490900 0.301094960 0.164339560 0.323947890 0.187220120 0.194136630 0.313880120 0.701518000 0.246352500 0.652176440 0.811419210 0.224710290 0.143694030 0.335323330 0.316394900 0.803677740 0.220622410 0.346035630 0.546194960 0.294194210 0.213530030 0.427689440 0.210639110 0.235874320 0.429849930 0.705929460 0.196048970 0.545509920 0.787900590 0.183709880 0.083868600 0.311715910 0.374826590 0.771540720 0.283186850 0.347285780 0.065596570 0.288888870 0.167360280 0.934555750 0.205937740 0.180683780 0.910436560 0.718964440 0.242406740 0.050961750 0.795976450 0.234413940 0.469032940 0.680828770 0.369970550 0.651806340 0.828256000 0.344118870 0.204834050 0.262062600 0.201171900 0.787655120 0.231701700 0.206630480 0.772575270 0.739955520 0.205815760 0.199944250 0.773430320 0.208609340 0.313243300 0.701883410 0.363811070 0.634460320 0.784495950 0.394050320 0.151374190 0.171512610 0.265241260 0.833901160 0.339673010 0.211877450 0.819376510 0.825755830 0.150100810 0.146164550 0.665752840 0.191070470 0.375261310 0.852727610 0.318222010 0.754597790 0.700734900 0.316608230 0.649939940 0.150560620 0.186174070 0.321765170 0.316219870 0.134324010 0.342200230 0.841988330 0.250034110 0.681969360 0.671800950 0.266530930 0.202411710 0.202649310 0.319479470 0.798128920 0.358355840 0.278001880 0.733058840 0.024708930 0.187987540 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 43 43 44 44 45 45 46 46 47 47 48 48 49 49 50 50 51 51 52 52 53 53 54 54 55 55 56 56 57 57 58 58 59 59 60 60 61 61 62 62 63 63 64 64 65 65 66 66 67 67 68 68 69 69 70 70 71 71 72 72 73 73 74 74 75 75 76 76 77 77 78 78 79 79 80 80 81 81 82 82 83 83 84 84 85 85 86 86 87 87 88 88 89 89 90 90 91 91 92 92 93 93 94 94 95 95 96 96 97 97 98 98 99 99 100 100 101 101 102 102 103 103 104 104 105 105 106 106 107 107 108 108 109 109 110 110 111 111 112 112 113 113 114 114 115 115 116 116 117 117 118 118 119 119 120 120 121 121 122 122 123 123 124 124 125 125 126 126 127 127 128 128 129 129 130 130 131 131 132 132 133 133 134 134 135 135 136 136 137 137 138 138 139 139 140 140 141 141 142 142 143 143 144 144 145 145 146 146 147 147 148 148 149 149 150 150 151 151 152 152 153 153 154 154 155 155 156 156 157 157 158 158 159 159 160 160 161 161 162 162 163 163 164 164 165 165 166 166 167 167 168 168 169 169 170 170 171 171 172 172 173 173 174 174 175 175 176 176 177 177 178 178 179 179 180 180 181 181 182 182 183 183 184 184 185 185 186 186 187 187 188 188 189 189 190 190 191 191 192 192 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050502041 -0.007832390 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.040030344 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.044843049 0.000000000 0.000000000 1.000000000 Length of vectors 0.051105797 0.040030344 0.044843049 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 0.050502 -0.007832 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 2 k-points in BZ NKDIM = 2 number of bands NBANDS= 448 number of dos NEDOS = 301 number of ions NIONS = 192 non local maximal LDIM = 5 non local SUM 2l+1 LMDIM = 13 total plane-waves NPLWV = ****** max r-space proj IRMAX = 4843 max aug-charges IRDMAX= 33468 dimension x,y,z NGX = 90 NGY = 240 NGZ = 200 dimension x,y,z NGXF= 180 NGYF= 480 NGZF= 400 support grid NGXF= 180 NGYF= 480 NGZF= 400 ions per type = 8 8 80 96 NGX,Y,Z is equivalent to a cutoff of 15.11, 15.78, 14.91 a.u. NGXF,Y,Z is equivalent to a cutoff of 30.22, 31.57, 29.82 a.u. SYSTEM = M7_011_job56 continue POSCAR = M7_011_job56 continue Startparameter for this run: NWRITE = 1 write-flag & timer PREC = accura normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 750.0 eV 55.12 Ry 7.42 a.u. 22.11 56.45 49.80*2*pi/ulx,y,z ENINI = 750.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = 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 = -0.00025 -0.00025 -0.00025 -0.00025 Ionic relaxation EDIFFG = -.2E-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= -0.224E-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 = 24.30 32.07 16.00 1.00 Ionic Valenz ZVAL = 2.00 6.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.36 1.02 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 640.0000 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 = 0.56E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 28.73 193.85 Fermi-wavevector in a.u.,A,eV,Ry = 0.798502 1.508950 8.675146 0.637605 Thomas-Fermi vector in A = 1.905425 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 128 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 : 750.00 volume of cell : 5515.39 direct lattice vectors reciprocal lattice vectors 9.900590000 0.000000000 0.000000000 0.101004082 -0.015664780 0.000000000 3.874325020 24.981049570 0.000000000 0.000000000 0.040030344 0.000000000 0.000000000 0.000000000 22.300000000 0.000000000 0.000000000 0.044843049 length of vectors 9.900590000 25.279699998 22.300000000 0.102211593 0.040030344 0.044843049 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.500 0.05050204 -0.00783239 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) 0.50401391 0.22937901 0.12369434 0.98501403 0.26377567 0.27606033 0.43819793 0.46914375 0.15748441 0.94497897 0.50490200 0.19655658 0.99850731 0.74277122 0.13348424 0.49160174 0.00265837 0.22020010 0.89844525 0.00168311 0.26584497 0.49676082 0.75598167 0.29486227 0.15014638 0.12672316 0.14677815 0.84537124 0.34509858 0.09066838 0.61816114 0.14934731 0.31367480 0.32404609 0.37966368 0.24234773 0.36362547 0.85795416 0.12279928 0.64340603 0.63063385 0.15251911 0.82364649 0.87274920 0.27314613 0.10212504 0.65591392 0.31486789 0.23880951 0.85087473 0.08781508 0.73603040 0.62073154 0.09972079 0.05724754 0.17422524 0.12751542 0.97582448 0.31062764 0.10452188 0.08035712 0.08075923 0.16167748 0.86723236 0.40137361 0.07991169 0.25554245 0.10936499 0.09820203 0.77082988 0.32459048 0.04068280 0.92891214 0.99841478 0.17129132 0.86483144 0.51765683 0.11272422 0.48063237 0.05102776 0.13853813 0.49773548 0.51636659 0.09090619 0.20979887 0.98991929 0.09462586 0.29193889 0.52912008 0.18629500 0.87329621 0.70757973 0.07339443 0.14677365 0.75779599 0.07300617 0.64647219 0.24045744 0.05826887 0.39515758 0.18617746 0.06466791 0.62424107 0.15608220 0.14256565 0.35838815 0.29490508 0.09854570 0.22988982 0.13934709 0.20211505 0.75210111 0.34676378 0.14691034 0.74939892 0.85963322 0.21681950 0.19481204 0.66319558 0.26160816 0.71701347 0.17060103 0.35229564 0.21318775 0.38968968 0.28788649 0.49362887 0.18792243 0.30139384 0.43764619 0.33835724 0.26277851 0.46136781 0.80782507 0.12356304 0.53018661 0.67424337 0.14206084 0.93715747 0.83053601 0.28710220 0.96995022 0.69187443 0.30775914 0.58065599 0.09896129 0.34082927 0.37604921 0.43091977 0.23088717 0.42272477 0.90344466 0.09554400 0.58917417 0.57895092 0.16684701 0.87201507 0.92469238 0.26226153 0.07461365 0.59861741 0.31130278 0.68816140 0.13180783 0.25360975 0.26375282 0.36266494 0.18438630 0.32150331 0.87415567 0.18669268 0.72678780 0.64169031 0.20616801 0.71981482 0.87965386 0.32297731 0.17445710 0.66597216 0.36999270 0.39797185 0.06512241 0.26858380 0.63237600 0.44215904 0.18128541 0.59195554 0.94472010 0.16587677 0.41464795 0.58356026 0.26203601 0.09231125 0.49345311 0.26436131 0.10002381 0.97177045 0.28862037 0.94581827 0.07770877 0.26383475 0.01383037 0.43126502 0.16781375 0.00934837 0.89849470 0.13571808 0.97521738 0.58415453 0.19971734 0.64137040 0.39613326 0.29845763 0.51879553 0.95910305 0.29947576 0.68955820 0.03031865 0.22773643 0.35808504 0.42108107 0.09923113 0.30165826 0.97743247 0.20593835 0.81137377 0.58020561 0.33809427 0.77407349 0.51744819 0.24722315 0.80163611 0.02150031 0.34778071 0.60430299 0.27432160 0.18209636 0.37769671 0.21781181 0.19672147 0.38042647 0.72431094 0.23129045 0.60184496 0.78012259 0.22147613 0.10540249 0.30415620 0.33302076 0.84751727 0.25403489 0.34417421 0.10793313 0.27665158 0.20645560 0.88324894 0.21927940 0.21726441 0.87281355 0.73310476 0.20320541 0.10342858 0.78295235 0.19797487 0.40566015 0.71325817 0.36115824 0.59894295 0.79857236 0.35580691 0.11972138 0.19483012 0.29992838 0.86732575 0.33524316 0.25424869 0.87239234 0.81453184 0.11337452 0.11292229 0.66758330 0.14850880 0.35205156 0.82525484 0.29127441 0.66534207 0.69058203 0.30667372 0.96088442 0.96200630 0.15343777 0.81364222 0.55305975 0.10078600 0.98697444 0.02314454 0.15477299 0.83154075 0.48893703 0.09048196 0.51572186 0.02586440 0.10710947 0.53722120 0.54513806 0.11387265 0.39139675 0.07168298 0.12337121 0.42455463 0.53500220 0.06627504 0.22012149 0.02435071 0.07694983 0.33532018 0.55239896 0.21622887 0.25669158 0.98984389 0.16667392 0.71856426 0.05006034 0.34684122 0.22843430 0.51278947 0.21192389 0.82501132 0.67688997 0.08248738 0.18849873 0.79132316 0.07774727 0.80519572 0.73534612 0.05634946 0.22228851 0.72855889 0.06909714 0.69039738 0.27365475 0.05087928 0.41071088 0.18599571 0.02175273 0.72214595 0.21095009 0.05894226 0.33559979 0.15834669 0.07426581 0.58007656 0.12521110 0.13232510 0.27920416 0.28387552 0.07894707 0.92068179 0.84573624 0.10745368 0.06521591 0.63642116 0.14634927 0.33297947 0.09270360 0.24765395 0.67975928 0.40827588 0.16164878 0.65703068 0.91484348 0.18351303 0.34345085 0.61559974 0.26599695 0.13426284 0.45754299 0.27958127 0.17448200 0.97906992 0.26077421 0.45471421 0.08258754 0.29751767 0.64016693 0.43328588 0.22449424 0.53185587 0.92707334 0.13795040 0.48116108 0.59170472 0.23167679 0.10369533 0.52165359 0.29351091 0.10623777 0.93294101 0.28991251 0.00056278 0.08406798 0.22782480 0.96444582 0.41743484 0.13257928 0.02463008 0.88091655 0.17468180 0.01855077 0.59163416 0.23880180 0.61119484 0.42373632 0.32786515 0.49938902 0.98139091 0.33485530 0.86497071 0.10612651 0.26388268 0.08873634 0.40303722 0.17958330 0.09869536 0.88674291 0.11449377 0.88361602 0.60778166 0.20100884 0.56338012 0.37644693 0.29092587 0.59811513 0.93053332 0.30964387 0.68023401 0.07029006 0.23653048 0.31232452 0.39648023 0.12479748 0.31575652 0.93709495 0.20012808 0.75009666 0.61439469 0.33533883 0.78283189 0.54190268 0.28274147 0.86044173 0.03318707 0.37839083 0.40786456 0.39913221 0.06820505 0.90468954 0.58971711 0.33436827 0.28351970 0.96209434 0.07987912 0.70011503 0.53621862 0.22176107 0.65949090 0.30109496 0.16433956 0.32394789 0.18722012 0.19413663 0.31388012 0.70151800 0.24635250 0.65217644 0.81141921 0.22471029 0.14369403 0.33532333 0.31639490 0.80367774 0.22062241 0.34603563 0.54619496 0.29419421 0.21353003 0.42768944 0.21063911 0.23587432 0.42984993 0.70592946 0.19604897 0.54550992 0.78790059 0.18370988 0.08386860 0.31171591 0.37482659 0.77154072 0.28318685 0.34728578 0.06559657 0.28888887 0.16736028 0.93455575 0.20593774 0.18068378 0.91043656 0.71896444 0.24240674 0.05096175 0.79597645 0.23441394 0.46903294 0.68082877 0.36997055 0.65180634 0.82825600 0.34411887 0.20483405 0.26206260 0.20117190 0.78765512 0.23170170 0.20663048 0.77257527 0.73995552 0.20581576 0.19994425 0.77343032 0.20860934 0.31324330 0.70188341 0.36381107 0.63446032 0.78449595 0.39405032 0.15137419 0.17151261 0.26524126 0.83390116 0.33967301 0.21187745 0.81937651 0.82575583 0.15010081 0.14616455 0.66575284 0.19107047 0.37526131 0.85272761 0.31822201 0.75459779 0.70073490 0.31660823 0.64993994 0.15056062 0.18617407 0.32176517 0.31621987 0.13432401 0.34220023 0.84198833 0.25003411 0.68196936 0.67180095 0.26653093 0.20241171 0.20264931 0.31947947 0.79812892 0.35835584 0.27800188 0.73305884 0.02470893 0.18798754 position of ions in cartesian coordinates (Angst): 5.87872391 5.73012842 2.75838378 10.77417273 6.58939309 6.15614536 6.15603341 11.71970327 3.51190234 11.31200379 12.61298189 4.38321173 12.76354861 18.55520467 2.97669855 4.87744666 0.06640887 4.91046223 8.90165897 0.04204585 5.92834283 7.84714391 18.88521557 6.57542862 1.97750446 3.16567754 3.27315275 9.70669811 8.62092473 2.02190487 6.69878002 3.73085255 6.99494804 4.67918797 9.48439721 5.40435438 6.92409996 21.43259540 2.73842394 8.81337981 15.75389547 3.40117615 11.53590026 21.80219103 6.09115870 3.55232186 16.38541815 7.02155395 5.66092030 21.25574381 1.95827628 9.69205095 15.50652537 2.22377362 1.24178963 4.35232936 2.84359387 10.86471053 7.75980447 2.33083792 1.10847040 2.01745033 3.60540780 10.14116385 10.02673405 1.78203069 2.95373654 2.73205224 2.18990527 8.88923962 8.10861087 0.90722644 13.06496161 24.94144911 3.81979644 10.56791231 12.93161093 2.51375011 4.95624216 1.27472700 3.08940030 6.92844692 12.89937938 2.02720804 5.91240167 24.72922285 2.11015668 4.94035042 13.21797495 4.15437850 11.38754158 17.67608431 1.63669579 4.38909370 18.93053919 1.62803759 7.33206638 6.00687923 1.29939580 4.63360518 4.65090836 1.44209439 6.78506807 3.89909718 3.17921400 4.69081226 7.36703842 2.19756911 2.81592077 3.48103656 4.50716562 8.78972032 8.66252318 3.27610058 10.74998995 21.47454008 4.83507485 4.49818936 16.56732166 5.83386197 7.75982023 4.26179279 7.85619277 3.62046898 9.73485721 6.41986873 5.61528963 4.69449954 6.72108263 5.64386141 8.45251898 5.85996077 7.69759041 20.18031812 2.75545579 7.86139821 16.84330705 3.16795673 12.49617832 20.74766124 6.40237906 12.28362586 17.28374943 6.86302882 6.13224509 2.47215689 7.60049272 5.39263229 10.76482814 5.14878389 7.68546288 22.56899584 2.13063120 8.07621593 14.46280163 3.72068832 12.21602251 23.09978618 5.84843212 3.05795757 14.95409119 6.94205199 7.32387025 3.29269793 5.65549743 4.01639038 9.05975084 4.11181449 6.56983564 21.83732612 4.16324676 9.68174485 16.03009744 4.59754662 10.53465637 21.97467668 7.20239401 4.30742082 16.63668354 8.25083721 4.19246150 1.62682615 5.98941874 7.97396333 11.04559690 4.04266464 9.52086182 23.60009965 3.69905197 6.36616146 14.57794778 5.84340302 2.82573357 12.32697660 5.89525721 4.75524930 24.27584578 6.43623425 9.66522794 1.94124664 5.88351493 1.80778968 10.77345284 3.74224663 3.57361488 22.44534064 3.02651318 11.91843195 14.59279327 4.45369668 7.88469437 9.89582460 6.65560515 8.85225878 23.95940083 6.67830945 6.94449732 0.75739170 5.07852239 5.17665809 10.51904708 2.21285420 6.77348583 24.41728898 4.59242520 10.28098415 14.49414510 7.53950222 9.66854672 12.92639888 5.51307625 8.01996964 0.53710031 7.75550983 7.04576718 6.85284149 4.06074883 4.58329402 5.44116762 4.38688878 6.57266250 18.09404750 5.15777704 8.98106866 19.48828109 4.93891770 2.22194681 7.59814111 7.42636295 9.37513474 6.34605818 7.67508488 2.14043981 6.91104683 4.60395988 9.59424529 5.47782956 4.84499634 11.48165522 18.31372635 4.53148064 4.05741584 19.55897147 4.41483960 6.77966880 17.81793770 8.05382875 9.02381746 19.94917571 7.93449409 1.94014751 4.86706089 6.68840287 9.88587761 8.37472600 5.66974579 11.79295996 20.34786027 2.52825180 3.70443198 16.67693151 3.31174624 6.68282363 20.61573207 6.49541934 9.26281828 17.25146392 6.83882396 13.24044776 24.03192707 3.42166227 10.19827125 13.81601303 2.24752780 9.86129874 0.57817490 3.45143768 10.12704500 12.21416018 2.01774771 5.20615778 0.64611986 2.38854118 7.43084887 13.61812090 2.53936009 4.15278191 1.79071608 2.75117798 6.27611373 13.36491648 1.47793339 2.27367519 0.60830629 1.71598121 5.46004073 13.79950580 4.82190380 6.37637504 24.72733928 3.71682842 7.30816015 1.25055984 7.73455921 4.24834742 12.81001917 4.72590275 10.79059057 16.90942189 1.83946857 4.93209176 19.76808309 1.73376412 10.82088256 18.36971787 1.25659296 5.02346134 18.20016575 1.54086622 7.89556884 6.83618287 1.13460794 4.78688786 4.64636805 0.48508588 7.96696018 5.26975466 1.31441240 3.93612247 3.95566651 1.65612756 6.22820869 3.12790470 2.95084973 3.86411194 7.09150844 1.76051966 12.39195000 21.12737893 2.39621706 3.11137841 15.89846855 3.26358872 3.65585709 2.31583323 5.52268309 8.31181139 10.19916000 3.60476779 10.04939236 22.85375032 4.09234057 5.78539953 15.37832762 5.93173199 3.10195158 11.42990411 6.23466232 5.52070983 24.45819420 5.81526488 4.82190993 2.06312343 6.63464404 8.01672063 10.82393605 5.00622155 8.85747034 23.15926506 3.07629392 7.05623498 14.78140494 5.16639242 3.04770050 13.03145419 6.54529329 4.66633330 23.30584562 6.46504897 0.33127853 2.10010638 5.08049304 11.16586089 10.42796043 2.95651794 3.65680935 22.00622000 3.89540414 2.47584660 14.77964228 5.32528014 7.69288175 10.58537801 7.31139285 8.74647329 24.51617497 7.46727319 8.97488895 2.65115161 5.88458376 2.44003931 10.06829277 4.00470759 4.41267254 22.15176859 2.55321107 11.10306362 15.18302378 4.48249713 7.03627334 9.40403942 6.48764690 9.52688120 23.24569899 6.90505830 7.00704458 1.75591947 5.27462970 4.62829029 9.90449228 2.78298380 6.75678626 23.40961540 4.46285618 9.80676421 15.34822421 7.47805591 9.85000469 13.53729771 6.30513478 8.64745828 0.82904784 8.43811551 5.58446769 9.97074152 1.52097262 11.24171597 14.73175236 7.45641242 6.53447848 24.03412640 1.78130438 9.00903708 13.39530393 4.94527186 7.69588875 7.52166812 3.66477219 3.93262684 4.67695510 4.32924685 5.82550712 17.52465593 5.49366075 9.60063329 20.27010351 5.01103947 2.72180724 8.37672873 7.05560627 8.81164672 5.51137936 7.71659455 6.54745635 7.34928014 4.76171967 5.05046217 5.26198605 5.25999734 6.99076809 17.63485883 4.37189203 8.45345303 19.68258370 4.09673032 2.03803737 7.78699060 8.35863296 8.73586624 7.07430474 7.74447289 1.76869412 7.21674718 3.73213424 10.05052305 5.14454089 4.02924829 11.79936102 17.96048631 5.40567030 3.58842287 19.88432715 5.22743086 7.28145477 17.00781725 8.25034326 9.66220028 20.69070419 7.67385080 3.04329364 6.54659880 4.48613337 8.69593810 5.78815165 4.60785970 10.51577918 18.48486552 4.58969145 4.97608648 19.32110116 4.65198828 5.82061794 17.53378426 8.11298686 9.32092379 19.59753221 8.78732214 2.16318939 4.28456501 5.91488010 9.57211713 8.48538830 4.72486714 11.31155735 20.62824732 3.34724806 4.02645817 16.63120470 4.26087148 7.01905229 21.30203070 7.09635082 10.18583809 17.50509327 7.06036353 7.01810965 3.76116231 4.15168176 4.41080358 7.89950425 2.99542542 6.65012063 21.03375221 5.57576065 9.35467425 16.78229283 5.94363974 2.78912464 5.06239246 7.12439218 9.29033420 8.95210500 6.19944192 7.35344545 0.61725501 4.19212214 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 257205 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 257286 maximum and minimum number of plane-waves per node : 257286 257205 maximum number of plane-waves: 257286 maximum index in each direction: IXMAX= 22 IYMAX= 56 IZMAX= 49 IXMIN= -22 IYMIN= -56 IZMIN= -49 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 NGX is ok and might be reduce to 90 NGY is ok and might be reduce to 240 NGZ is ok and might be reduce to 200 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 511512. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 52084. kBytes fftplans : 55596. kBytes grid : 256412. kBytes one-center: 1557. kBytes wavefun : 115863. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 45 NGY =113 NGZ = 99 (NGX =180 NGY =480 NGZ =400) gives a total of 503415 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 640.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 4669 Maximum index for augmentation-charges 1825 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.100 Maximum number of real-space cells 5x 2x 2 Maximum number of reciprocal cells 2x 4x 3 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1856 total energy-change (2. order) : 0.7003307E+04 (-0.2985391E+05) number of electron 640.0000000 magnetization augmentation part 640.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -149533.90277760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2185.70969320 PAW double counting = 30191.15140317 -29895.47280313 entropy T*S EENTRO = -0.06065585 eigenvalues EBANDS = -2137.68342789 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 7003.30650169 eV energy without entropy = 7003.36715755 energy(sigma->0) = 7003.33682962 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.6693441E+04 (-0.6347154E+04) number of electron 640.0000000 magnetization augmentation part 640.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -149533.90277760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2185.70969320 PAW double counting = 30191.15140317 -29895.47280313 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8831.18476908 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 309.86581636 eV energy without entropy = 309.86581636 energy(sigma->0) = 309.86581636 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1387551E+04 (-0.1381669E+04) number of electron 640.0000000 magnetization augmentation part 640.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -149533.90277760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2185.70969320 PAW double counting = 30191.15140317 -29895.47280313 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10218.73544948 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1077.68486404 eV energy without entropy = -1077.68486404 energy(sigma->0) = -1077.68486404 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3718241E+02 (-0.3703635E+02) number of electron 640.0000000 magnetization augmentation part 640.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -149533.90277760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2185.70969320 PAW double counting = 30191.15140317 -29895.47280313 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10255.91785682 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1114.86727139 eV energy without entropy = -1114.86727139 energy(sigma->0) = -1114.86727139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) :-0.8457103E+00 (-0.8440478E+00) number of electron 639.9999996 magnetization augmentation part 59.3125329 magnetization Broyden mixing: rms(total) = 0.12889E+02 rms(broyden)= 0.12889E+02 rms(prec ) = 0.13074E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -149533.90277760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2185.70969320 PAW double counting = 30191.15140317 -29895.47280313 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -10256.76356712 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1115.71298169 eV energy without entropy = -1115.71298169 energy(sigma->0) = -1115.71298169 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1098643E+03 (-0.4340015E+02) number of electron 639.9999996 magnetization augmentation part 49.0974550 magnetization Broyden mixing: rms(total) = 0.66692E+01 rms(broyden)= 0.66691E+01 rms(prec ) = 0.66898E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5065 1.5065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -150927.86205167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2272.77078023 PAW double counting = 44692.53566136 -44421.78868224 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8815.06946903 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1005.84869156 eV energy without entropy = -1005.84869156 energy(sigma->0) = -1005.84869156 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1129465E+01 (-0.2466646E+01) number of electron 639.9999996 magnetization augmentation part 48.5187523 magnetization Broyden mixing: rms(total) = 0.20557E+01 rms(broyden)= 0.20557E+01 rms(prec ) = 0.20719E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5169 1.0827 1.9510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151274.89785721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2290.14106820 PAW double counting = 61899.25315126 -61625.43178841 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8487.34886992 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1004.71922628 eV energy without entropy = -1004.71922628 energy(sigma->0) = -1004.71922628 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.7105989E+00 (-0.1599510E+00) number of electron 639.9999996 magnetization augmentation part 48.8722489 magnetization Broyden mixing: rms(total) = 0.38668E+00 rms(broyden)= 0.38668E+00 rms(prec ) = 0.40428E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4921 2.2021 1.0479 1.2263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151412.66867457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2295.08922390 PAW double counting = 68375.79282992 -68101.04369849 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8354.74337791 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1004.00862735 eV energy without entropy = -1004.00862735 energy(sigma->0) = -1004.00862735 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1102880E+00 (-0.2818618E-01) number of electron 639.9999996 magnetization augmentation part 48.7833232 magnetization Broyden mixing: rms(total) = 0.12094E+00 rms(broyden)= 0.12093E+00 rms(prec ) = 0.14101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5283 1.0803 1.0803 2.0783 1.8745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151510.79462078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2298.55561333 PAW double counting = 69568.93780175 -69294.81049573 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8259.35170777 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.89833939 eV energy without entropy = -1003.89833939 energy(sigma->0) = -1003.89833939 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.4035233E-01 (-0.5487256E-02) number of electron 639.9999996 magnetization augmentation part 48.7656106 magnetization Broyden mixing: rms(total) = 0.57146E-01 rms(broyden)= 0.57146E-01 rms(prec ) = 0.76133E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5731 2.3112 2.3112 0.9900 1.1267 1.1267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151572.30280431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2299.68815135 PAW double counting = 69478.02672832 -69204.03541137 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8198.79972085 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.85798706 eV energy without entropy = -1003.85798706 energy(sigma->0) = -1003.85798706 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2014597E-01 (-0.2394252E-02) number of electron 639.9999996 magnetization augmentation part 48.7581506 magnetization Broyden mixing: rms(total) = 0.24907E-01 rms(broyden)= 0.24906E-01 rms(prec ) = 0.42782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5714 2.6907 2.2461 1.0897 1.0897 1.1560 1.1560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151621.13242325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2300.31440012 PAW double counting = 69435.23258684 -69161.26920580 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8150.54826879 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.83784109 eV energy without entropy = -1003.83784109 energy(sigma->0) = -1003.83784109 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1462001E-02 (-0.1425729E-02) number of electron 639.9999996 magnetization augmentation part 48.7578607 magnetization Broyden mixing: rms(total) = 0.17968E-01 rms(broyden)= 0.17967E-01 rms(prec ) = 0.30895E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5505 2.7843 2.2946 1.2747 1.0741 1.0741 1.1760 1.1760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151654.08361178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2300.58684764 PAW double counting = 69449.96413112 -69175.98386032 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8117.88495555 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.83637909 eV energy without entropy = -1003.83637909 energy(sigma->0) = -1003.83637909 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.8197332E-02 (-0.4216936E-03) number of electron 639.9999996 magnetization augmentation part 48.7555458 magnetization Broyden mixing: rms(total) = 0.10232E-01 rms(broyden)= 0.10231E-01 rms(prec ) = 0.19188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7363 3.9289 2.5360 2.0841 0.9670 1.0738 1.0738 1.1135 1.1135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151686.06747388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2300.69753457 PAW double counting = 69419.89395425 -69145.89542436 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8086.03823681 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.84457642 eV energy without entropy = -1003.84457642 energy(sigma->0) = -1003.84457642 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.1160597E-01 (-0.5731824E-03) number of electron 639.9999996 magnetization augmentation part 48.7529627 magnetization Broyden mixing: rms(total) = 0.76258E-02 rms(broyden)= 0.76257E-02 rms(prec ) = 0.10524E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7880 4.5011 2.5828 2.2621 1.1848 1.1848 1.2238 1.0681 1.0423 1.0423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151721.01732627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2300.78546734 PAW double counting = 69392.55185033 -69118.52661295 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8051.21463065 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.85618240 eV energy without entropy = -1003.85618240 energy(sigma->0) = -1003.85618240 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.7898191E-02 (-0.5208483E-03) number of electron 639.9999996 magnetization augmentation part 48.7532714 magnetization Broyden mixing: rms(total) = 0.92720E-02 rms(broyden)= 0.92717E-02 rms(prec ) = 0.10342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7304 5.1800 2.5810 2.1623 1.4122 1.1393 1.1393 0.9806 1.0958 1.0958 0.5175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151732.11874972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2300.78270935 PAW double counting = 69408.62690992 -69134.59510281 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8040.12491713 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.86408059 eV energy without entropy = -1003.86408059 energy(sigma->0) = -1003.86408059 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.1926613E-02 (-0.3284665E-04) number of electron 639.9999996 magnetization augmentation part 48.7521752 magnetization Broyden mixing: rms(total) = 0.67322E-02 rms(broyden)= 0.67322E-02 rms(prec ) = 0.76575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7246 5.3554 2.6001 2.0628 1.8411 0.9968 1.0773 1.0773 1.1263 1.1263 0.8536 0.8536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151735.90763245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2300.79095042 PAW double counting = 69400.13886196 -69126.10827773 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8036.34497920 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.86600720 eV energy without entropy = -1003.86600720 energy(sigma->0) = -1003.86600720 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.2780208E-02 (-0.2559936E-04) number of electron 639.9999996 magnetization augmentation part 48.7516526 magnetization Broyden mixing: rms(total) = 0.27850E-02 rms(broyden)= 0.27849E-02 rms(prec ) = 0.37112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8406 6.4995 2.8395 2.3499 2.1625 0.9983 0.9983 1.1788 1.1788 1.0637 1.0637 0.9936 0.7601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151738.58940907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2300.78824719 PAW double counting = 69398.69625924 -69124.66616145 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8033.66279312 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.86878741 eV energy without entropy = -1003.86878741 energy(sigma->0) = -1003.86878741 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.3063660E-02 (-0.1572569E-04) number of electron 639.9999996 magnetization augmentation part 48.7516145 magnetization Broyden mixing: rms(total) = 0.16840E-02 rms(broyden)= 0.16840E-02 rms(prec ) = 0.22123E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8678 7.0864 3.2139 2.4723 2.1585 1.0041 1.0041 1.1714 1.1714 1.1065 0.9749 0.9749 0.9717 0.9717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151741.71836248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2300.78398379 PAW double counting = 69400.70416071 -69126.67347674 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8030.53322614 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.87185107 eV energy without entropy = -1003.87185107 energy(sigma->0) = -1003.87185107 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1215363E-02 (-0.3401848E-05) number of electron 639.9999996 magnetization augmentation part 48.7513233 magnetization Broyden mixing: rms(total) = 0.11406E-02 rms(broyden)= 0.11406E-02 rms(prec ) = 0.14996E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8543 7.3081 3.2664 2.4601 2.1745 1.0367 1.0367 1.2832 1.2832 1.1466 1.1466 0.9834 0.9834 0.9514 0.9002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151742.82098371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2300.78535675 PAW double counting = 69401.12233463 -69127.09234679 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8029.43249712 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.87306643 eV energy without entropy = -1003.87306643 energy(sigma->0) = -1003.87306643 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.8391237E-03 (-0.1865611E-05) number of electron 639.9999996 magnetization augmentation part 48.7514469 magnetization Broyden mixing: rms(total) = 0.57107E-03 rms(broyden)= 0.57106E-03 rms(prec ) = 0.85113E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9020 7.4320 3.8144 2.4494 2.4494 2.0984 1.0270 1.0270 0.9664 0.9664 1.1766 1.1766 1.0772 1.0163 1.0163 0.8362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151743.24635823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2300.78586606 PAW double counting = 69400.82298131 -69126.79247160 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8029.00899290 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.87390556 eV energy without entropy = -1003.87390556 energy(sigma->0) = -1003.87390556 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1696 total energy-change (2. order) :-0.6001342E-03 (-0.1535417E-05) number of electron 639.9999996 magnetization augmentation part 48.7514310 magnetization Broyden mixing: rms(total) = 0.37366E-03 rms(broyden)= 0.37366E-03 rms(prec ) = 0.51227E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9666 7.6762 4.5739 2.7958 2.4506 2.1309 1.3815 1.3815 1.0276 1.0276 1.0245 1.0245 1.0744 1.0744 1.0091 0.9064 0.9064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151743.66468715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2300.78651940 PAW double counting = 69400.76123598 -69126.73063513 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8028.59200859 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.87450569 eV energy without entropy = -1003.87450569 energy(sigma->0) = -1003.87450569 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.2309692E-03 (-0.5184526E-06) number of electron 639.9999996 magnetization augmentation part 48.7514264 magnetization Broyden mixing: rms(total) = 0.25027E-03 rms(broyden)= 0.25026E-03 rms(prec ) = 0.32975E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9845 7.9624 5.1026 2.9403 2.4878 2.0896 1.5553 1.5553 1.0269 1.0269 1.0768 1.0768 0.9448 0.9448 1.0723 1.0723 0.9558 0.8460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151743.92339224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2300.78694256 PAW double counting = 69400.60973298 -69126.57891708 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8028.33417267 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.87473666 eV energy without entropy = -1003.87473666 energy(sigma->0) = -1003.87473666 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.8621634E-04 ( 0.1387483E-07) number of electron 639.9999996 magnetization augmentation part 48.7513934 magnetization Broyden mixing: rms(total) = 0.20300E-03 rms(broyden)= 0.20300E-03 rms(prec ) = 0.25632E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9930 7.9992 5.3654 3.1019 2.5213 2.1116 2.1116 1.0412 1.0412 1.2553 1.2553 1.0107 1.0107 1.0763 1.0763 1.0692 1.0692 0.8792 0.8792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151744.00981241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2300.78704109 PAW double counting = 69400.70580375 -69126.67503846 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8028.24788665 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.87482288 eV energy without entropy = -1003.87482288 energy(sigma->0) = -1003.87482288 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6324339E-04 ( 0.6317597E-07) number of electron 639.9999996 magnetization augmentation part 48.7513860 magnetization Broyden mixing: rms(total) = 0.92919E-04 rms(broyden)= 0.92909E-04 rms(prec ) = 0.13573E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0171 8.1458 5.6992 3.5293 2.6159 2.3930 2.0232 1.3556 1.3556 1.0359 1.0359 1.0816 1.0816 1.0567 1.0567 1.0544 0.9830 0.9830 0.9458 0.8927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151744.06662534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2300.78697535 PAW double counting = 69400.87202608 -69126.84128966 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8028.19104234 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.87488612 eV energy without entropy = -1003.87488612 energy(sigma->0) = -1003.87488612 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1504 total energy-change (2. order) :-0.3810647E-04 ( 0.1246071E-06) number of electron 639.9999996 magnetization augmentation part 48.7514075 magnetization Broyden mixing: rms(total) = 0.11834E-03 rms(broyden)= 0.11834E-03 rms(prec ) = 0.13606E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0025 8.2254 5.8291 3.6748 2.6478 2.4782 2.0613 1.3869 1.3869 1.2259 1.2259 1.0215 1.0215 1.0213 1.0213 1.0702 0.9679 0.9679 0.9736 0.9736 0.8682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151744.10743796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2300.78681463 PAW double counting = 69400.84144677 -69126.81067480 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8028.15014266 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.87492423 eV energy without entropy = -1003.87492423 energy(sigma->0) = -1003.87492423 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1536 total energy-change (2. order) :-0.1730633E-04 ( 0.2019141E-06) number of electron 639.9999996 magnetization augmentation part 48.7514072 magnetization Broyden mixing: rms(total) = 0.59203E-04 rms(broyden)= 0.59202E-04 rms(prec ) = 0.73491E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0380 8.3202 6.0657 3.9856 2.8755 2.5548 2.2340 1.5695 1.5695 1.2178 1.2178 1.0220 1.0220 1.0080 1.0080 1.1735 1.1735 1.0142 1.0142 0.9955 0.8783 0.8783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151744.12372942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2300.78675250 PAW double counting = 69400.74825124 -69126.71750730 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8028.13377835 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.87494153 eV energy without entropy = -1003.87494153 energy(sigma->0) = -1003.87494153 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1747473E-04 ( 0.1931060E-06) number of electron 639.9999996 magnetization augmentation part 48.7514047 magnetization Broyden mixing: rms(total) = 0.46647E-04 rms(broyden)= 0.46645E-04 rms(prec ) = 0.52293E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0601 8.4205 6.4992 4.4509 2.9940 2.5096 2.4051 1.9847 1.2516 1.2516 1.0204 1.0204 1.2902 1.2902 1.0025 1.0025 1.0424 1.0424 1.0704 0.9750 0.9750 0.8857 0.9387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151744.12865802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2300.78657546 PAW double counting = 69400.70146716 -69126.67073368 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8028.12867972 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.87495901 eV energy without entropy = -1003.87495901 energy(sigma->0) = -1003.87495901 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.4557034E-05 ( 0.2300217E-06) number of electron 639.9999996 magnetization augmentation part 48.7514047 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 286.37016204 Ewald energy TEWEN = 117719.62744778 -Hartree energ DENC = -151744.12599704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2300.78650472 PAW double counting = 69400.72860727 -69126.69786097 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8028.13128734 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1003.87496356 eV energy without entropy = -1003.87496356 energy(sigma->0) = -1003.87496356 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -43.5755 2 -43.0302 3 -43.8291 4 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88 -79.2202 89 -79.6705 90 -79.8499 91 -79.4441 92 -79.0032 93 -79.0836 94 -79.1826 95 -79.5748 96 -79.7470 97 -42.2234 98 -42.8379 99 -42.8942 100 -43.3749 101 -44.0777 102 -42.6491 103 -42.8994 104 -43.9090 105 -43.1397 106 -42.1205 107 -42.4035 108 -42.5985 109 -43.1024 110 -42.6500 111 -42.1968 112 -43.3412 113 -43.2745 114 -42.1937 115 -44.1361 116 -43.5496 117 -42.8973 118 -43.4967 119 -43.8219 120 -42.5321 121 -42.9751 122 -42.7074 123 -42.4336 124 -42.4970 125 -42.4731 126 -43.3057 127 -42.7434 128 -42.4086 129 -42.9824 130 -42.1466 131 -42.6590 132 -43.7786 133 -43.6557 134 -42.4109 135 -42.1607 136 -43.1923 137 -42.8163 138 -43.9683 139 -43.8126 140 -42.5238 141 -42.9692 142 -42.2000 143 -42.6351 144 -43.1123 145 -42.6250 146 -42.8678 147 -43.3276 148 -42.3425 149 -42.9659 150 -42.1499 151 -43.7114 152 -44.1783 153 -42.4652 154 -42.6465 155 -42.8961 156 -42.5072 157 -42.6711 158 -42.7608 159 -42.5705 160 -42.7321 161 -42.2507 162 -42.9847 163 -42.5217 164 -42.5603 165 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to vdW energy: 1761681 Edisp (eV): -9.36434 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 286.37016 286.37016 286.37016 Ewald 128623.50035129337.39868************ 893.39964 383.24734 234.40264 Hartree138368.93426138637.03356************ 904.14403 135.65636 64.69094 E(xc) -2943.31097 -2941.20202 -2944.07945 -0.26297 1.05420 1.04496 Local ************************257139.59457 -1838.30957 -451.15466 -253.11036 n-local -1692.75349 -1692.29723 -1703.60413 -6.41879 0.38528 5.07944 augment 427.08452 422.76995 427.36038 2.88341 -4.52556 -2.87051 Kinetic 12286.41986 12219.93995 12304.22135 46.22909 -64.42526 -49.61357 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.11953 -12.53885 -9.10890 -0.49587 0.01436 0.30018 ------------------------------------------------------------------------------------- Total -8.51093 -5.26017 -2.51765 1.16895 0.25207 -0.07629 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0.636E-12 0.174E-12 -.502E-11 0.329E+02 0.505E+02 0.529E+01 -.140E-03 -.585E-04 0.765E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 5.87872 5.73013 2.75838 -0.003355 -0.016113 -0.008393 10.77417 6.58939 6.15615 0.003982 -0.001066 0.001880 6.15603 11.71970 3.51190 -0.005003 0.001037 -0.015525 11.31200 12.61298 4.38321 -0.002711 -0.004282 -0.002537 12.76355 18.55520 2.97670 0.002905 0.001126 -0.004485 4.87745 0.06641 4.91046 0.003379 -0.007121 -0.004695 8.90166 0.04205 5.92834 -0.000402 0.009740 0.002854 7.84714 18.88522 6.57543 0.007453 -0.004542 0.007595 1.97750 3.16568 3.27315 0.009128 -0.018290 -0.001814 9.70670 8.62092 2.02190 0.012022 -0.001913 -0.015761 6.69878 3.73085 6.99495 -0.006253 -0.007688 -0.004930 4.67919 9.48440 5.40435 -0.015399 -0.028740 -0.022129 6.92410 21.43260 2.73842 0.005423 -0.001113 -0.016014 8.81338 15.75390 3.40118 0.010556 0.024364 0.004419 11.53590 21.80219 6.09116 -0.021170 -0.011641 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7.01905 21.30203 7.09635 -0.005047 -0.008142 -0.005574 10.18584 17.50509 7.06036 -0.001452 -0.000594 0.000602 7.01811 3.76116 4.15168 -0.007842 0.005499 -0.008599 4.41080 7.89950 2.99543 -0.008432 0.009277 0.020757 6.65012 21.03375 5.57576 -0.002655 -0.007459 0.010896 9.35467 16.78229 5.94364 0.003486 0.005659 -0.004648 2.78912 5.06239 7.12439 -0.005490 0.001513 0.004617 9.29033 8.95211 6.19944 0.001722 0.006510 0.009647 7.35345 0.61726 4.19212 -0.007284 0.000177 0.010588 ----------------------------------------------------------------------------------- total drift: 0.116557 -0.041700 -0.001291 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1013.2393074799 eV energy without entropy= -1013.2393074799 energy(sigma->0) = -1013.23930748 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.1291329E-02 (-0.4017927E-01) number of electron 639.9999995 magnetization augmentation part 48.7527488 magnetization free energy = -0.100387366768E+04 energy without entropy= -0.100387366768E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.8312429E-03 (-0.1177413E-02) number of electron 639.9999995 magnetization augmentation part 48.7536004 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1518 1.1518 free energy = -0.100387449892E+04 energy without entropy= -0.100387449892E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.1775262E-03 (-0.6226217E-04) number of electron 639.9999995 magnetization augmentation part 48.7525844 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4026 1.0755 1.7297 free energy = -0.100387432139E+04 energy without entropy= -0.100387432139E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.3730942E-04 (-0.1543502E-04) number of electron 639.9999995 magnetization augmentation part 48.7525206 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.3094 1.0491 1.0491 free energy = -0.100387428408E+04 energy without entropy= -0.100387428408E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3309906E-05 (-0.4049185E-05) number of electron 639.9999995 magnetization augmentation part 48.7525206 magnetization free energy = -0.100387428077E+04 energy without entropy= -0.100387428077E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -43.5778 2 -43.0289 3 -43.8352 4 -43.7888 5 -42.9976 6 -43.4996 7 -43.5644 8 -43.5791 9 -99.1929 10 -98.5955 11 -98.8803 12 -99.4845 13 -98.7648 14 -99.1667 15 -99.1690 16 -98.8992 17 -78.4362 18 -78.7787 19 -78.5422 20 -78.0863 21 -78.8086 22 -78.2057 23 -79.0663 24 -78.1303 25 -79.3333 26 -79.6909 27 -80.0648 28 -79.8227 29 -79.2362 30 -79.3133 31 -79.4051 32 -79.2303 33 -79.5231 34 -80.0122 35 -79.5970 36 -79.9271 37 -79.0268 38 -78.6055 39 -78.8999 40 -78.7813 41 -78.3541 42 -79.0426 43 -78.4340 44 -79.0555 45 -78.2734 46 -78.6446 47 -78.5023 48 -78.4313 49 -78.5568 50 -79.0648 51 -78.3817 52 -78.9904 53 -78.9023 54 -78.6486 55 -78.8102 56 -79.2645 57 -78.5380 58 -78.9150 59 -78.8650 60 -78.2866 61 -79.2285 62 -79.4455 63 -79.1279 64 -78.9935 65 -80.2998 66 -79.6930 67 -79.0463 68 -79.3526 69 -79.2659 70 -79.5310 71 -79.9349 72 -79.7561 73 -80.0865 74 -80.2698 75 -79.3543 76 -79.0950 77 -79.2892 78 -79.6689 79 -79.5942 80 -79.4433 81 -79.4431 82 -79.2574 83 -79.6657 84 -79.4360 85 -78.9541 86 -79.2470 87 -78.8843 88 -79.2129 89 -79.6736 90 -79.8580 91 -79.4432 92 -78.9966 93 -79.0846 94 -79.1808 95 -79.5737 96 -79.7499 97 -42.2292 98 -42.8359 99 -42.8978 100 -43.3894 101 -44.0825 102 -42.6710 103 -42.9000 104 -43.9181 105 -43.1354 106 -42.1539 107 -42.3854 108 -42.6043 109 -43.1203 110 -42.6455 111 -42.1909 112 -43.3566 113 -43.2694 114 -42.1982 115 -44.1509 116 -43.5539 117 -42.9017 118 -43.5163 119 -43.8227 120 -42.5506 121 -42.9589 122 -42.7112 123 -42.4356 124 -42.4824 125 -42.4614 126 -43.2825 127 -42.7483 128 -42.4192 129 -42.9917 130 -42.1539 131 -42.6401 132 -43.7720 133 -43.6529 134 -42.4168 135 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2.5205 0.00000 355 2.5672 0.00000 356 2.6051 0.00000 357 2.6450 0.00000 358 2.7160 0.00000 359 2.7491 0.00000 360 2.7714 0.00000 361 2.8071 0.00000 362 2.8533 0.00000 363 2.9436 0.00000 364 2.9753 0.00000 365 2.9816 0.00000 366 3.0326 0.00000 367 3.0454 0.00000 368 3.0699 0.00000 369 3.1260 0.00000 370 3.1526 0.00000 371 3.1656 0.00000 372 3.2117 0.00000 373 3.2287 0.00000 374 3.2472 0.00000 375 3.2807 0.00000 376 3.2967 0.00000 377 3.3277 0.00000 378 3.3485 0.00000 379 3.3759 0.00000 380 3.4089 0.00000 381 3.4212 0.00000 382 3.4562 0.00000 383 3.4655 0.00000 384 3.4921 0.00000 385 3.5108 0.00000 386 3.5376 0.00000 387 3.5658 0.00000 388 3.5907 0.00000 389 3.6035 0.00000 390 3.6189 0.00000 391 3.6263 0.00000 392 3.6489 0.00000 393 3.6605 0.00000 394 3.6815 0.00000 395 3.7058 0.00000 396 3.7126 0.00000 397 3.7236 0.00000 398 3.7459 0.00000 399 3.7674 0.00000 400 3.7924 0.00000 401 3.8034 0.00000 402 3.8176 0.00000 403 3.8383 0.00000 404 3.8480 0.00000 405 3.8631 0.00000 406 3.8965 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4.24850 12.81049 4.72518 -0.027069 -0.008098 0.020966 10.79029 16.90938 1.83942 0.003239 0.014538 -0.006481 4.93240 19.76808 1.73400 -0.000232 -0.007816 0.003986 10.82099 18.36955 1.25681 -0.035176 0.039435 -0.020233 5.02375 18.19987 1.54081 -0.004424 0.004421 0.000609 7.89519 6.83630 1.13475 -0.003014 0.001979 0.002061 4.78706 4.64646 0.48541 0.008925 -0.001131 -0.043122 7.96687 5.26960 1.31446 0.008887 -0.009189 0.000020 3.93606 3.95561 1.65607 -0.001512 -0.001180 -0.006442 6.22867 3.12824 2.95108 -0.024912 -0.045831 -0.006240 3.86421 7.09157 1.76046 -0.008607 -0.004140 -0.008924 12.39150 21.12691 2.39617 0.035599 0.049135 -0.011120 3.11114 15.89805 3.26363 0.029999 0.040951 -0.000016 3.65598 2.31581 5.52293 -0.003366 0.010122 0.000222 8.31190 10.19954 3.60530 0.011701 -0.020761 0.003647 10.04993 22.85339 4.09266 -0.023327 0.041096 -0.018881 5.78523 15.37814 5.93153 -0.003053 -0.006106 -0.002349 3.10204 11.42919 6.23469 -0.009178 0.028919 -0.018417 5.52043 24.45808 5.81551 0.013758 -0.000443 -0.009247 4.82154 2.06301 6.63444 0.008903 0.011719 0.014308 8.01650 10.82442 5.00613 -0.002582 -0.005832 0.044823 8.85762 23.15937 3.07635 -0.010331 -0.004545 -0.010753 7.05633 14.78167 5.16618 -0.011679 -0.002050 0.009215 3.04776 13.03183 6.54544 -0.001001 -0.000930 -0.005105 4.66617 23.30582 6.46521 -0.002056 0.003640 0.001730 0.33108 2.10035 5.08063 0.003712 0.003473 -0.004086 11.16620 10.42831 2.95637 0.009927 0.011180 0.005396 3.65703 22.00616 3.89572 -0.002223 0.027093 -0.050655 2.47572 14.77962 5.32518 -0.005660 -0.005583 -0.014158 7.69265 10.58608 7.31255 0.016325 -0.063130 -0.050216 8.74641 24.51605 7.46740 -0.001683 -0.010457 -0.014776 8.97484 2.65107 5.88458 0.015256 -0.019677 0.002569 2.44010 10.06840 4.00422 0.005621 -0.002208 -0.003248 4.41254 22.15193 2.55327 0.008017 0.000085 -0.008547 11.10295 15.18342 4.48252 0.012067 -0.006458 -0.003097 7.03577 9.40384 6.48756 -0.007271 -0.002053 -0.002743 9.52688 23.24544 6.90531 -0.016534 0.011399 -0.004551 7.00714 1.75552 5.27466 0.004596 0.024335 0.000673 4.62895 9.90573 2.78219 -0.034012 -0.042756 0.023012 6.75678 23.41000 4.46292 -0.000249 -0.031928 0.000340 9.80659 15.34814 7.47813 -0.005869 0.006813 0.001297 9.85009 13.53726 6.30533 0.003397 -0.001833 0.004514 8.64727 0.82899 8.43777 0.022290 0.012123 0.022924 5.58429 9.97219 1.52229 0.057836 -0.070107 -0.085396 11.24208 14.73176 7.45611 -0.013720 -0.003028 -0.003370 6.53442 24.03427 1.78142 0.015141 -0.013775 -0.007188 9.00861 13.39538 4.94512 0.019387 -0.016889 0.019224 7.69561 7.52197 3.66482 -0.011849 0.000170 0.008142 3.93297 4.67719 4.32926 -0.011176 -0.015379 0.000061 5.82528 17.52446 5.49369 0.003493 0.002512 -0.002388 9.60137 20.27096 5.01118 -0.034606 -0.043523 -0.006635 2.72190 8.37664 7.05542 0.002905 0.003117 -0.001713 8.81175 5.51192 7.71660 -0.014331 -0.014303 0.001370 6.54737 7.34900 4.76192 -0.013006 0.005486 0.020713 5.05058 5.26185 5.26017 -0.000317 -0.003367 0.000321 6.99072 17.63486 4.37166 -0.004922 0.005482 0.002407 8.45381 19.68253 4.09693 -0.012760 0.003923 -0.023113 2.03781 7.78678 8.35901 0.001373 -0.007229 -0.017032 8.73608 7.07398 7.74450 -0.012319 0.012210 0.002156 1.76889 7.21642 3.73304 -0.014803 0.010602 -0.041630 10.05072 5.14458 4.02890 -0.004787 0.007326 0.015085 11.79918 17.96076 5.40579 -0.001413 0.008528 -0.008375 3.58851 19.88421 5.22828 0.014155 -0.014096 -0.020599 7.28144 17.00799 8.25031 0.002383 -0.000129 0.000086 9.66178 20.69018 7.67386 0.021358 0.024075 -0.009395 3.04274 6.54677 4.48610 0.029766 -0.013958 -0.011531 8.69601 5.78797 4.60781 -0.006576 0.000897 -0.000415 10.51595 18.48482 4.58994 -0.001066 0.000452 0.000731 4.97691 19.32060 4.65242 -0.054069 0.006391 -0.016308 5.82100 17.53376 8.11329 -0.006813 -0.002649 0.004914 9.32087 19.59770 8.78746 -0.010179 0.017199 -0.027047 2.16298 4.28432 5.91489 -0.004807 0.004885 0.012273 9.57210 8.48529 4.72502 -0.010112 0.000780 -0.018219 11.31146 20.62848 3.34719 0.010076 0.000571 -0.019481 4.02637 16.63104 4.26081 -0.000782 0.003506 -0.005243 7.01881 21.30164 7.09608 0.001204 0.008312 0.005187 10.18577 17.50506 7.06039 0.008093 0.000309 0.003195 7.01773 3.76143 4.15127 0.000406 -0.005328 0.028638 4.41040 7.89995 2.99643 0.018302 -0.035030 -0.045503 6.64999 21.03339 5.57629 -0.003107 0.014155 -0.032713 9.35484 16.78257 5.94342 0.003421 0.005748 0.000407 2.78886 5.06247 7.12461 0.017172 0.005233 0.013847 9.29042 8.95242 6.19991 0.021839 -0.015646 -0.012721 7.35309 0.61726 4.19263 0.012064 -0.001174 -0.031612 ----------------------------------------------------------------------------------- total drift: 0.097294 -0.049932 -0.004867 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1013.2384273174 eV energy without entropy= -1013.2384273174 energy(sigma->0) = -1013.23842732 d Force =-0.8875296E-03[-0.406E-02, 0.229E-02] d Energy =-0.8801625E-03-0.737E-05 d Force = 0.4584516E+01[ 0.457E+01, 0.460E+01] d Ewald = 0.4584514E+01 0.189E-05 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Steepest descent step on ions: trial-energy change: 0.000880 1 .order 0.000888 -0.002289 0.004064 (g-gl).g = 0.229E-02 g.g = 0.229E-02 gl.gl = 0.000E+00 g(Force) = 0.229E-02 g(Stress)= 0.000E+00 ortho = 0.000E+00 gamma = 0.00000 trial = 1.00000 opt step = 0.36030 (harmonic = 0.36030) maximal distance =0.00064709 next E = -1013.239720 (d E = -0.00041) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.9070200E-03 (-0.1640221E-01) number of electron 639.9999996 magnetization augmentation part 48.7517679 magnetization free energy = -0.100387519110E+04 energy without entropy= -0.100387519110E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.3385948E-03 (-0.4777627E-03) number of electron 639.9999996 magnetization augmentation part 48.7512821 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1499 1.1499 free energy = -0.100387552970E+04 energy without entropy= -0.100387552970E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6658178E-04 (-0.2623969E-04) number of electron 639.9999996 magnetization augmentation part 48.7518586 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3957 1.0849 1.7065 free energy = -0.100387546312E+04 energy without entropy= -0.100387546312E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.9859272E-05 (-0.6384178E-05) number of electron 639.9999996 magnetization augmentation part 48.7518586 magnetization free energy = -0.100387545326E+04 energy without entropy= -0.100387545326E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -43.5764 2 -43.0288 3 -43.8320 4 -43.7903 5 -42.9983 6 -43.4993 7 -43.5633 8 -43.5781 9 -99.1928 10 -98.5898 11 -98.8807 12 -99.4871 13 -98.7684 14 -99.1661 15 -99.1662 16 -98.8977 17 -78.4380 18 -78.7776 19 -78.5483 20 -78.0824 21 -78.8061 22 -78.2008 23 -79.0623 24 -78.1237 25 -79.3331 26 -79.6905 27 -80.0647 28 -79.8186 29 -79.2335 30 -79.3072 31 -79.4048 32 -79.2313 33 -79.5221 34 -80.0102 35 -79.5939 36 -79.9290 37 -79.0278 38 -78.6122 39 -78.8908 40 -78.7862 41 -78.3586 42 -79.0469 43 -78.4363 44 -79.0589 45 -78.2714 46 -78.6394 47 -78.5026 48 -78.4312 49 -78.5560 50 -79.0752 51 -78.3821 52 -78.9992 53 -78.9066 54 -78.6426 55 -78.8104 56 -79.2536 57 -78.5497 58 -78.9104 59 -78.8606 60 -78.2847 61 -79.2272 62 -79.4469 63 -79.1272 64 -79.0028 65 -80.3043 66 -79.6933 67 -79.0444 68 -79.3507 69 -79.2697 70 -79.5303 71 -79.9387 72 -79.7565 73 -80.0828 74 -80.2596 75 -79.3567 76 -79.0956 77 -79.2911 78 -79.6673 79 -79.5978 80 -79.4444 81 -79.4436 82 -79.2557 83 -79.6659 84 -79.4358 85 -78.9513 86 -79.2489 87 -78.8836 88 -79.2170 89 -79.6722 90 -79.8541 91 -79.4431 92 -78.9997 93 -79.0838 94 -79.1821 95 -79.5743 96 -79.7486 97 -42.2246 98 -42.8378 99 -42.8950 100 -43.3807 101 -44.0794 102 -42.6582 103 -42.8996 104 -43.9139 105 -43.1381 106 -42.1321 107 -42.3961 108 -42.6003 109 -43.1088 110 -42.6482 111 -42.1936 112 -43.3464 113 -43.2718 114 -42.1961 115 -44.1417 116 -43.5515 117 -42.8991 118 -43.5036 119 -43.8224 120 -42.5380 121 -42.9693 122 -42.7086 123 -42.4334 124 -42.4922 125 -42.4671 126 -43.2963 127 -42.7444 128 -42.4121 129 -42.9845 130 -42.1492 131 -42.6504 132 -43.7755 133 -43.6540 134 -42.4132 135 -42.1616 136 -43.1830 137 -42.8165 138 -43.9548 139 -43.8112 140 -42.5221 141 -42.9736 142 -42.1985 143 -42.6343 144 -43.1074 145 -42.6239 146 -42.8728 147 -43.3455 148 -42.3425 149 -42.9663 150 -42.1487 151 -43.7154 152 -44.1986 153 -42.4637 154 -42.6494 155 -42.8889 156 -42.5014 157 -42.6729 158 -42.7575 159 -42.5648 160 -42.7304 161 -42.2511 162 -42.9831 163 -42.5187 164 -42.5600 165 -42.1700 166 -43.8013 167 -43.5823 168 -42.2177 169 -42.5227 170 -42.2325 171 -42.4547 172 -43.6621 173 -42.6431 174 -42.7266 175 -43.0070 176 -42.6009 177 -42.9666 178 -42.6273 179 -43.9872 180 -42.7357 181 -42.2511 182 -42.6057 183 -42.3674 184 -43.6640 185 -43.4560 186 -42.5612 187 -43.1099 188 -42.4590 189 -42.6372 190 -43.3816 191 -42.7359 192 -43.7094 E-fermi : -4.1479 XC(G=0): -3.0407 alpha+bet : -2.1117 Fermi energy: -4.1478702040 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8788 2.00000 2 -27.5705 2.00000 3 -27.5636 2.00000 4 -27.5480 2.00000 5 -27.2221 2.00000 6 -27.1912 2.00000 7 -27.1138 2.00000 8 -26.9072 2.00000 9 -24.9592 2.00000 10 -24.8886 2.00000 11 -24.8459 2.00000 12 -24.7242 2.00000 13 -24.6605 2.00000 14 -24.6412 2.00000 15 -24.5627 2.00000 16 -24.5491 2.00000 17 -24.5165 2.00000 18 -24.4552 2.00000 19 -24.4298 2.00000 20 -24.3808 2.00000 21 -24.3704 2.00000 22 -24.3498 2.00000 23 -24.3379 2.00000 24 -24.3055 2.00000 25 -24.3020 2.00000 26 -24.2525 2.00000 27 -24.2273 2.00000 28 -24.2209 2.00000 29 -24.2078 2.00000 30 -24.1952 2.00000 31 -24.1690 2.00000 32 -24.1315 2.00000 33 -24.1182 2.00000 34 -24.1096 2.00000 35 -24.1003 2.00000 36 -24.0863 2.00000 37 -24.0836 2.00000 38 -24.0452 2.00000 39 -24.0213 2.00000 40 -23.9937 2.00000 41 -23.9463 2.00000 42 -23.9353 2.00000 43 -23.8922 2.00000 44 -23.8886 2.00000 45 -23.8567 2.00000 46 -23.8310 2.00000 47 -23.8093 2.00000 48 -23.7947 2.00000 49 -23.7372 2.00000 50 -23.6917 2.00000 51 -23.6640 2.00000 52 -23.6585 2.00000 53 -23.6188 2.00000 54 -23.5935 2.00000 55 -23.5857 2.00000 56 -23.5814 2.00000 57 -23.5294 2.00000 58 -23.5147 2.00000 59 -23.4940 2.00000 60 -23.4017 2.00000 61 -23.3662 2.00000 62 -23.3475 2.00000 63 -23.3247 2.00000 64 -23.2846 2.00000 65 -23.2787 2.00000 66 -23.2311 2.00000 67 -23.2168 2.00000 68 -23.1417 2.00000 69 -23.0709 2.00000 70 -23.0481 2.00000 71 -23.0025 2.00000 72 -22.9484 2.00000 73 -22.9290 2.00000 74 -22.8814 2.00000 75 -22.8666 2.00000 76 -22.8647 2.00000 77 -22.7851 2.00000 78 -22.7561 2.00000 79 -22.6969 2.00000 80 -22.6130 2.00000 81 -13.9796 2.00000 82 -13.8246 2.00000 83 -13.7697 2.00000 84 -13.6953 2.00000 85 -13.5358 2.00000 86 -13.5078 2.00000 87 -13.3217 2.00000 88 -13.2506 2.00000 89 -12.9819 2.00000 90 -12.7855 2.00000 91 -12.7158 2.00000 92 -12.7007 2.00000 93 -12.6273 2.00000 94 -12.5868 2.00000 95 -12.5623 2.00000 96 -12.5240 2.00000 97 -12.5135 2.00000 98 -12.4789 2.00000 99 -12.4302 2.00000 100 -12.4026 2.00000 101 -12.3772 2.00000 102 -12.3544 2.00000 103 -12.2819 2.00000 104 -12.2589 2.00000 105 -12.2454 2.00000 106 -12.1920 2.00000 107 -12.1640 2.00000 108 -12.1366 2.00000 109 -12.1301 2.00000 110 -12.0892 2.00000 111 -12.0780 2.00000 112 -12.0390 2.00000 113 -12.0223 2.00000 114 -12.0046 2.00000 115 -11.9953 2.00000 116 -11.9339 2.00000 117 -11.9237 2.00000 118 -11.9024 2.00000 119 -11.8948 2.00000 120 -11.8708 2.00000 121 -11.8563 2.00000 122 -11.8497 2.00000 123 -11.8099 2.00000 124 -11.7685 2.00000 125 -11.7652 2.00000 126 -11.7417 2.00000 127 -11.7111 2.00000 128 -11.6489 2.00000 129 -11.6439 2.00000 130 -11.5412 2.00000 131 -11.5145 2.00000 132 -11.4785 2.00000 133 -11.4440 2.00000 134 -11.3908 2.00000 135 -11.2925 2.00000 136 -11.2109 2.00000 137 -11.1606 2.00000 138 -10.8986 2.00000 139 -10.8458 2.00000 140 -10.8357 2.00000 141 -10.7209 2.00000 142 -10.6636 2.00000 143 -10.6018 2.00000 144 -10.5764 2.00000 145 -10.5165 2.00000 146 -10.4737 2.00000 147 -10.4368 2.00000 148 -10.4075 2.00000 149 -10.3686 2.00000 150 -10.3227 2.00000 151 -10.2361 2.00000 152 -10.1799 2.00000 153 -10.1553 2.00000 154 -10.1400 2.00000 155 -10.1055 2.00000 156 -10.0511 2.00000 157 -10.0439 2.00000 158 -10.0104 2.00000 159 -9.9899 2.00000 160 -9.9628 2.00000 161 -9.9470 2.00000 162 -9.9369 2.00000 163 -9.9188 2.00000 164 -9.8789 2.00000 165 -9.8123 2.00000 166 -9.7343 2.00000 167 -9.6859 2.00000 168 -9.5685 2.00000 169 -9.4735 2.00000 170 -9.4258 2.00000 171 -9.3698 2.00000 172 -9.3519 2.00000 173 -9.2913 2.00000 174 -9.2780 2.00000 175 -9.2655 2.00000 176 -9.2384 2.00000 177 -9.1882 2.00000 178 -9.1575 2.00000 179 -9.0923 2.00000 180 -9.0660 2.00000 181 -9.0506 2.00000 182 -9.0129 2.00000 183 -8.9730 2.00000 184 -8.9281 2.00000 185 -8.9249 2.00000 186 -8.8928 2.00000 187 -8.8727 2.00000 188 -8.8587 2.00000 189 -8.8386 2.00000 190 -8.8230 2.00000 191 -8.7980 2.00000 192 -8.7479 2.00000 193 -8.7191 2.00000 194 -8.6673 2.00000 195 -8.6466 2.00000 196 -8.6052 2.00000 197 -8.5501 2.00000 198 -8.5367 2.00000 199 -8.5271 2.00000 200 -8.4755 2.00000 201 -8.4304 2.00000 202 -8.3287 2.00000 203 -8.2579 2.00000 204 -8.2352 2.00000 205 -8.0906 2.00000 206 -8.0706 2.00000 207 -8.0536 2.00000 208 -7.9463 2.00000 209 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ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 286.37016 286.37016 286.37016 Ewald 128621.69958129335.64934************ 893.31481 383.50402 235.11190 Hartree138367.42655138635.59843************ 903.94695 135.57271 64.88210 E(xc) -2943.31432 -2941.20616 -2944.08175 -0.26385 1.05451 1.04589 Local ************************257136.50699 -1837.94563 -451.25133 -253.93596 n-local -1692.80811 -1692.35352 -1703.64605 -6.43686 0.38919 5.10147 augment 427.08430 422.77572 427.35720 2.88266 -4.52706 -2.87133 Kinetic 12286.42243 12220.03400 12304.14493 46.25286 -64.46369 -49.67983 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.11932 -12.53850 -9.10836 -0.49552 0.01424 0.30023 ------------------------------------------------------------------------------------- Total -8.51519 -5.24050 -2.50952 1.25542 0.29260 -0.04554 in kB -2.47359 -1.52232 -0.72900 0.36469 0.08500 -0.01323 external pressure = -1.57 kB Pullay stress = 0.00 kB 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5.65540 -0.005749 0.000925 -0.002909 4.01682 9.05995 4.11199 0.007532 -0.002835 -0.015547 6.56967 21.83724 4.16358 -0.004496 -0.007335 -0.002637 9.68182 16.03006 4.59756 0.007829 0.002824 0.005796 10.53464 21.97472 7.20256 -0.003337 0.000159 0.008565 4.30751 16.63668 8.25092 0.000727 -0.001896 0.004261 4.19247 1.62699 5.98956 -0.003037 0.000198 0.002424 7.97384 11.04525 4.04298 -0.013287 -0.001545 0.002899 9.52061 23.60032 3.69890 0.003353 -0.001788 0.003905 6.36618 14.57790 5.84355 0.008196 0.003138 0.003901 2.82570 12.32722 5.89510 0.003866 0.000077 -0.001472 4.75535 24.27585 6.43620 -0.002219 -0.002085 0.003673 9.66543 1.94110 5.88359 0.002609 0.001002 0.007703 1.80785 10.77351 3.74244 -0.000386 0.003426 0.004387 3.57349 22.44535 3.02609 -0.008718 -0.006753 -0.000868 11.91840 14.59260 4.45357 -0.005775 -0.003735 -0.002561 7.88471 9.89560 6.65536 -0.006203 0.012919 0.011541 8.85215 23.95946 6.67809 0.001290 -0.000106 -0.003369 6.94465 0.75769 5.07835 0.001076 0.004370 0.003211 5.17672 10.51817 2.21280 0.000591 0.009431 0.019127 6.77358 24.41701 4.59269 -0.001386 0.005366 -0.000764 10.28095 14.49422 7.53970 0.006475 0.003029 0.011670 9.66884 12.92636 5.51314 0.005934 0.005106 -0.004567 8.01994 0.53711 7.75578 -0.006088 -0.008226 0.003227 7.04562 6.85283 4.06097 -0.002400 -0.004137 0.003391 4.58313 5.44108 4.38696 -0.001113 0.002416 0.004258 6.57267 18.09411 5.15774 -0.001958 -0.000425 -0.002695 8.98072 19.48809 4.93870 0.007036 0.009115 0.001278 2.22192 7.59816 7.42631 -0.003763 0.000949 0.004491 9.37500 6.34600 7.67514 0.004245 0.000037 0.001885 2.14056 6.91099 4.60354 0.000455 -0.005286 0.001676 9.59422 5.47791 4.84510 0.005960 -0.000224 -0.001514 11.48167 18.31375 4.53134 0.000601 0.000144 -0.002661 4.05719 19.55892 4.41452 0.007304 -0.004251 0.002697 6.77963 17.81794 8.05379 0.003235 0.001859 -0.001293 9.02399 19.94940 7.93427 0.003056 -0.004651 0.001771 1.94026 4.86727 6.68841 -0.001531 0.005047 -0.007148 9.88583 8.37451 5.66958 -0.006707 -0.007006 0.008343 11.79315 20.34823 2.52810 -0.008979 0.001588 0.001654 3.70453 16.67728 3.31159 -0.006571 0.000565 -0.007193 6.68287 20.61585 6.49521 0.003033 -0.007513 0.001768 9.26288 17.25132 6.83890 0.000366 -0.008473 0.001851 13.24058 24.03193 3.42183 0.009997 -0.007483 0.003793 10.19822 13.81612 2.24755 -0.002379 0.002001 0.001855 9.86130 0.57819 3.45147 0.003651 0.002127 -0.000952 10.12710 12.21430 2.01784 -0.005814 -0.004275 -0.004992 5.20613 0.64613 2.38861 -0.000284 -0.004144 -0.001749 7.43073 13.61778 2.53918 0.005519 -0.000032 0.001696 4.15277 1.79081 2.75116 0.001568 0.003417 -0.001310 6.27621 13.36476 1.47791 0.005560 -0.005995 -0.002632 2.27367 0.60843 1.71591 -0.002273 -0.002572 -0.000052 5.45980 13.79930 4.82133 0.000455 0.004674 -0.010213 6.37618 24.72733 3.71663 -0.003076 -0.007361 0.005577 7.30831 1.25053 7.73455 0.005196 0.001959 0.000350 4.24840 12.81019 4.72564 -0.007461 0.003207 -0.001850 10.79048 16.90941 1.83945 -0.002830 0.004795 -0.003041 4.93220 19.76808 1.73385 0.004036 -0.002694 0.004658 10.82092 18.36966 1.25667 -0.011185 0.011890 -0.004410 5.02357 18.20006 1.54085 0.002220 -0.002397 -0.000447 7.89543 6.83622 1.13466 -0.006297 0.001888 0.002838 4.78695 4.64640 0.48520 0.005500 0.000722 -0.011180 7.96693 5.26970 1.31443 0.002018 -0.005434 0.000730 3.93610 3.95565 1.65611 -0.001454 -0.001155 -0.003151 6.22837 3.12802 2.95093 -0.002673 -0.012058 0.001036 3.86415 7.09153 1.76050 -0.001942 -0.000912 -0.004164 12.39179 21.12721 2.39620 0.007010 0.011442 -0.004570 3.11129 15.89832 3.26360 0.007652 0.009205 0.000546 3.65590 2.31582 5.52277 0.000363 0.003329 0.003416 8.31184 10.19930 3.60496 0.005303 -0.002521 0.008706 10.04959 22.85362 4.09246 -0.001409 0.010169 -0.002702 5.78534 15.37826 5.93166 -0.003390 -0.004707 -0.003354 3.10199 11.42965 6.23467 -0.001884 0.000676 -0.006181 5.52061 24.45815 5.81535 0.001418 -0.001754 -0.000222 4.82178 2.06308 6.63457 -0.001624 0.002852 0.002540 8.01664 10.82411 5.00619 -0.004149 0.004187 0.015384 8.85753 23.15930 3.07631 -0.002019 -0.000316 -0.003239 7.05627 14.78150 5.16632 -0.002937 0.002789 0.000671 3.04772 13.03159 6.54535 0.000474 0.004627 0.000120 4.66627 23.30584 6.46511 -0.002892 0.001057 0.002708 0.33121 2.10020 5.08054 -0.001381 0.004457 0.000449 11.16598 10.42809 2.95647 0.007907 0.008605 0.000251 3.65689 22.00620 3.89552 0.002264 0.008886 -0.014089 2.47580 14.77963 5.32524 -0.003627 -0.002471 -0.006383 7.69280 10.58563 7.31181 0.002720 -0.013531 -0.002843 8.74645 24.51613 7.46732 -0.001524 -0.005334 -0.003662 8.97487 2.65112 5.88458 0.004757 -0.008082 0.000918 2.44006 10.06833 4.00453 0.002650 0.000576 -0.007295 4.41262 22.15183 2.55323 0.001098 0.002063 -0.002424 11.10302 15.18317 4.48250 0.002859 0.002707 -0.000816 7.03609 9.40397 6.48762 -0.009263 -0.003364 -0.002140 9.52688 23.24561 6.90515 -0.006144 0.000923 0.001668 7.00708 1.75578 5.27464 0.002887 0.003770 0.000745 4.62853 9.90494 2.78270 -0.003335 0.000521 -0.001915 6.75678 23.40975 4.46288 -0.000264 -0.006766 0.001117 9.80670 15.34819 7.47808 -0.004439 0.001093 0.001650 9.85004 13.53728 6.30521 0.002291 -0.001480 0.004193 8.64739 0.82903 8.43799 0.005532 0.003657 0.003683 5.58441 9.97126 1.52145 0.018353 -0.006111 -0.012701 11.24185 14.73176 7.45630 -0.000296 -0.001073 -0.005066 6.53446 24.03418 1.78135 0.004596 -0.003231 -0.000947 9.00888 13.39533 4.94522 0.001077 -0.005095 0.005135 7.69579 7.52178 3.66479 -0.007989 0.003910 0.003944 3.93275 4.67704 4.32925 0.000565 -0.002379 0.000366 5.82542 17.52459 5.49367 -0.001996 -0.001792 -0.000372 9.60090 20.27041 5.01109 -0.002927 -0.004295 -0.000648 2.72184 8.37670 7.05554 0.002340 0.000080 -0.003028 8.81169 5.51158 7.71660 -0.003805 0.002188 0.000574 6.54742 7.34918 4.76179 -0.005954 -0.001787 0.010514 5.05050 5.26194 5.26006 0.001536 -0.003079 0.002786 6.99075 17.63486 4.37181 -0.002587 0.002070 -0.002035 8.45358 19.68256 4.09680 -0.000351 0.000733 -0.005910 2.03795 7.78691 8.35877 -0.002650 -0.005479 -0.001047 8.73594 7.07419 7.74448 -0.001689 -0.000018 0.001132 1.76876 7.21663 3.73246 -0.002518 -0.000919 -0.002446 10.05059 5.14456 4.02912 0.000847 0.003155 0.000892 11.79929 17.96058 5.40571 -0.002802 0.006642 -0.001406 3.58845 19.88428 5.22774 0.006476 -0.006787 0.003595 7.28145 17.00788 8.25033 0.000521 0.002214 -0.000437 9.66205 20.69051 7.67385 0.002045 0.001646 -0.003219 3.04310 6.54666 4.48612 0.003254 -0.002889 -0.004597 8.69596 5.78809 4.60784 -0.001713 -0.001988 -0.000671 10.51584 18.48485 4.58978 0.001904 -0.000548 0.003560 4.97638 19.32092 4.65214 -0.008657 -0.004301 -0.000239 5.82076 17.53378 8.11310 0.002645 -0.001334 0.005683 9.32090 19.59759 8.78737 -0.004346 0.008497 -0.007881 2.16312 4.28448 5.91488 -0.004444 -0.001434 0.004590 9.57211 8.48535 4.72492 -0.003910 -0.001205 -0.004144 11.31152 20.62833 3.34723 0.002595 0.003187 -0.008254 4.02642 16.63114 4.26085 -0.001389 -0.000863 -0.002381 7.01896 21.30189 7.09625 -0.003058 -0.002233 -0.001972 10.18581 17.50508 7.06037 0.002052 -0.000492 0.001558 7.01797 3.76126 4.15153 -0.004904 0.001559 0.004921 4.41066 7.89967 2.99579 0.001241 -0.006916 -0.002953 6.65007 21.03362 5.57595 -0.002972 0.000435 -0.005148 9.35473 16.78239 5.94356 0.003400 0.005508 -0.002784 2.78903 5.06242 7.12447 0.002704 0.002917 0.007991 9.29036 8.95222 6.19961 0.008624 -0.001349 0.001813 7.35332 0.61726 4.19231 -0.000270 -0.000273 -0.004506 ----------------------------------------------------------------------------------- total drift: 0.112816 -0.037833 -0.008816 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1013.2397264103 eV energy without entropy= -1013.2397264103 energy(sigma->0) = -1013.23972641 d Force = 0.1277525E-02[-0.448E-04, 0.260E-02] d Energy = 0.1299093E-02-0.216E-04 d Force =-0.2930102E+01[-0.293E+01,-0.293E+01] d Ewald =-0.2930101E+01-0.973E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.3386962E-03 (-0.1282909E-01) number of electron 639.9999995 magnetization augmentation part 48.7509106 magnetization free energy = -0.100387580181E+04 energy without entropy= -0.100387580181E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.2290748E-03 (-0.2954279E-03) number of electron 639.9999995 magnetization augmentation part 48.7515680 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0667 1.0667 free energy = -0.100387603089E+04 energy without entropy= -0.100387603089E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) : 0.3256263E-04 (-0.9129707E-05) number of electron 639.9999995 magnetization augmentation part 48.7512022 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4427 1.0457 1.8397 free energy = -0.100387599833E+04 energy without entropy= -0.100387599833E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.6624585E-05 (-0.4396051E-05) number of electron 639.9999995 magnetization augmentation part 48.7512022 magnetization free energy = -0.100387599170E+04 energy without entropy= -0.100387599170E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -43.5777 2 -43.0290 3 -43.8323 4 -43.7892 5 -42.9982 6 -43.4999 7 -43.5654 8 -43.5776 9 -99.1926 10 -98.5962 11 -98.8818 12 -99.4854 13 -98.7678 14 -99.1656 15 -99.1654 16 -98.8986 17 -78.4385 18 -78.7769 19 -78.5536 20 -78.0868 21 -78.8034 22 -78.2022 23 -79.0590 24 -78.1261 25 -79.3330 26 -79.6909 27 -80.0642 28 -79.8208 29 -79.2328 30 -79.3113 31 -79.4034 32 -79.2311 33 -79.5228 34 -80.0122 35 -79.5944 36 -79.9273 37 -79.0275 38 -78.6139 39 -78.8841 40 -78.7875 41 -78.3621 42 -79.0474 43 -78.4368 44 -79.0604 45 -78.2665 46 -78.6343 47 -78.5056 48 -78.4310 49 -78.5541 50 -79.0757 51 -78.3818 52 -79.0030 53 -78.9090 54 -78.6418 55 -78.8095 56 -79.2477 57 -78.5544 58 -78.9082 59 -78.8577 60 -78.2846 61 -79.2268 62 -79.4463 63 -79.1272 64 -79.0001 65 -80.3027 66 -79.6945 67 -79.0464 68 -79.3508 69 -79.2708 70 -79.5289 71 -79.9381 72 -79.7564 73 -80.0836 74 -80.2620 75 -79.3592 76 -79.0941 77 -79.2928 78 -79.6677 79 -79.5968 80 -79.4434 81 -79.4417 82 -79.2538 83 -79.6669 84 -79.4373 85 -78.9514 86 -79.2501 87 -78.8821 88 -79.2169 89 -79.6723 90 -79.8538 91 -79.4444 92 -79.0002 93 -79.0812 94 -79.1822 95 -79.5740 96 -79.7480 97 -42.2249 98 -42.8402 99 -42.8941 100 -43.3767 101 -44.0770 102 -42.6616 103 -42.8995 104 -43.9189 105 -43.1403 106 -42.1446 107 -42.3968 108 -42.6017 109 -43.1122 110 -42.6503 111 -42.1922 112 -43.3391 113 -43.2726 114 -42.1970 115 -44.1381 116 -43.5514 117 -42.9029 118 -43.5024 119 -43.8160 120 -42.5334 121 -42.9730 122 -42.7092 123 -42.4328 124 -42.4917 125 -42.4664 126 -43.2927 127 -42.7451 128 -42.4129 129 -42.9826 130 -42.1483 131 -42.6509 132 -43.7720 133 -43.6565 134 -42.4130 135 -42.1617 136 -43.1892 137 -42.8155 138 -43.9626 139 -43.8112 140 -42.5256 141 -42.9739 142 -42.1986 143 -42.6324 144 -43.1015 145 -42.6232 146 -42.8759 147 -43.3551 148 -42.3436 149 -42.9632 150 -42.1488 151 -43.7129 152 -44.1915 153 -42.4638 154 -42.6456 155 -42.8904 156 -42.4989 157 -42.6738 158 -42.7541 159 -42.5623 160 -42.7290 161 -42.2546 162 -42.9803 163 -42.5168 164 -42.5577 165 -42.1670 166 -43.8038 167 -43.5832 168 -42.2210 169 -42.5251 170 -42.2314 171 -42.4519 172 -43.6632 173 -42.6437 174 -42.7287 175 -43.0052 176 -42.6002 177 -42.9681 178 -42.6279 179 -43.9924 180 -42.7383 181 -42.2479 182 -42.6077 183 -42.3647 184 -43.6659 185 -43.4540 186 -42.5647 187 -43.1074 188 -42.4597 189 -42.6365 190 -43.3792 191 -42.7385 192 -43.7099 E-fermi : -4.1496 XC(G=0): -3.0410 alpha+bet : -2.1117 Fermi energy: -4.1495872948 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8802 2.00000 2 -27.5675 2.00000 3 -27.5638 2.00000 4 -27.5463 2.00000 5 -27.2212 2.00000 6 -27.1889 2.00000 7 -27.1144 2.00000 8 -26.9006 2.00000 9 -24.9608 2.00000 10 -24.8860 2.00000 11 -24.8467 2.00000 12 -24.7238 2.00000 13 -24.6596 2.00000 14 -24.6410 2.00000 15 -24.5638 2.00000 16 -24.5481 2.00000 17 -24.5192 2.00000 18 -24.4563 2.00000 19 -24.4302 2.00000 20 -24.3812 2.00000 21 -24.3705 2.00000 22 -24.3492 2.00000 23 -24.3379 2.00000 24 -24.3056 2.00000 25 -24.3021 2.00000 26 -24.2525 2.00000 27 -24.2283 2.00000 28 -24.2208 2.00000 29 -24.2075 2.00000 30 -24.1950 2.00000 31 -24.1712 2.00000 32 -24.1314 2.00000 33 -24.1194 2.00000 34 -24.1095 2.00000 35 -24.1004 2.00000 36 -24.0858 2.00000 37 -24.0819 2.00000 38 -24.0453 2.00000 39 -24.0207 2.00000 40 -23.9918 2.00000 41 -23.9456 2.00000 42 -23.9353 2.00000 43 -23.8922 2.00000 44 -23.8895 2.00000 45 -23.8568 2.00000 46 -23.8313 2.00000 47 -23.8091 2.00000 48 -23.7945 2.00000 49 -23.7373 2.00000 50 -23.6915 2.00000 51 -23.6658 2.00000 52 -23.6591 2.00000 53 -23.6212 2.00000 54 -23.5935 2.00000 55 -23.5832 2.00000 56 -23.5816 2.00000 57 -23.5300 2.00000 58 -23.5142 2.00000 59 -23.4944 2.00000 60 -23.4042 2.00000 61 -23.3597 2.00000 62 -23.3494 2.00000 63 -23.3239 2.00000 64 -23.2847 2.00000 65 -23.2772 2.00000 66 -23.2311 2.00000 67 -23.2192 2.00000 68 -23.1343 2.00000 69 -23.0731 2.00000 70 -23.0463 2.00000 71 -23.0019 2.00000 72 -22.9455 2.00000 73 -22.9259 2.00000 74 -22.8788 2.00000 75 -22.8691 2.00000 76 -22.8634 2.00000 77 -22.7821 2.00000 78 -22.7605 2.00000 79 -22.6958 2.00000 80 -22.6096 2.00000 81 -13.9785 2.00000 82 -13.8243 2.00000 83 -13.7696 2.00000 84 -13.6940 2.00000 85 -13.5368 2.00000 86 -13.5082 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-.392E+01 -.114E-03 -.340E-04 0.113E-03 0.282E+02 -.509E+02 -.122E+03 -.329E+02 0.556E+02 0.126E+03 0.470E+01 -.470E+01 -.436E+01 0.203E-03 -.223E-03 -.153E-03 -.276E+02 0.710E+01 0.111E+03 0.310E+02 -.844E+01 -.118E+03 -.334E+01 0.135E+01 0.721E+01 0.601E-04 0.235E-03 0.203E-03 ----------------------------------------------------------------------------------------------- -.323E+02 -.506E+02 -.566E+01 -.171E-12 0.247E-12 0.337E-11 0.324E+02 0.505E+02 0.561E+01 0.165E-02 0.189E-01 0.432E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 5.87851 5.72901 2.75789 -0.001116 -0.009073 -0.001468 10.77441 6.58935 6.15624 0.002715 0.000019 -0.000174 6.15575 11.71963 3.51107 -0.000695 -0.005484 0.000323 11.31178 12.61271 4.38309 -0.001807 -0.000199 -0.001217 12.76376 18.55535 2.97634 -0.001964 0.003400 -0.004104 4.87759 0.06601 4.91018 0.000111 0.001431 -0.000240 8.90166 0.04261 5.92854 -0.001671 -0.001283 0.001524 7.84756 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17.52446 5.49367 0.003960 0.002512 -0.002798 9.60097 20.27046 5.01110 0.000028 0.000586 -0.002282 2.72196 8.37667 7.05536 -0.002423 -0.004830 0.002937 8.81155 5.51181 7.71662 -0.003508 -0.002111 0.000978 6.54715 7.34903 4.76229 -0.003073 -0.005840 0.004201 5.05060 5.26177 5.26022 0.000122 -0.002633 0.000680 6.99063 17.63495 4.37166 -0.000890 0.000674 -0.004051 8.45366 19.68258 4.09661 0.000215 0.001864 -0.005788 2.03778 7.78663 8.35883 -0.002724 -0.001920 0.005312 8.73593 7.07410 7.74454 -0.000223 0.001014 0.000736 1.76871 7.21650 3.73260 -0.003800 0.001462 -0.010025 10.05068 5.14470 4.02907 0.000979 0.003155 0.001653 11.79913 17.96094 5.40569 0.000115 0.005861 -0.002665 3.58875 19.88397 5.22812 0.009989 -0.010462 -0.009261 7.28147 17.00802 8.25031 0.004047 -0.001575 0.000463 9.66202 20.69044 7.67372 0.007381 0.008041 -0.004855 3.04308 6.54659 4.48592 0.011176 -0.005679 -0.005932 8.69591 5.78795 4.60780 0.006593 -0.004369 0.002309 10.51597 18.48481 4.59000 -0.001711 0.001261 0.000322 4.97624 19.32061 4.65225 0.000806 -0.007379 -0.000339 5.82097 17.53372 8.11342 0.000492 -0.000044 0.004351 9.32071 19.59800 8.78708 0.002835 0.000071 0.012914 2.16287 4.28435 5.91508 -0.001122 -0.003614 0.000796 9.57194 8.48528 4.72479 -0.001895 -0.001907 0.006948 11.31160 20.62853 3.34687 -0.006880 0.008950 0.007880 4.02634 16.63106 4.26073 -0.003816 0.003232 -0.013504 7.01877 21.30169 7.09610 -0.000296 0.002799 0.003100 10.18588 17.50505 7.06045 -0.001673 -0.002218 0.001124 7.01766 3.76140 4.15163 -0.001439 -0.002502 0.016690 4.41060 7.89950 2.99593 0.000986 -0.003081 0.002242 6.64991 21.03354 5.57588 -0.001938 -0.002977 -0.001047 9.35492 16.78270 5.94338 0.003365 0.002174 -0.004920 2.78907 5.06256 7.12487 -0.009149 -0.001131 -0.000333 9.29075 8.95225 6.19981 0.004563 0.001626 0.004184 7.35321 0.61725 4.19226 0.000223 0.001408 -0.004416 ----------------------------------------------------------------------------------- total drift: 0.115057 -0.028835 -0.004936 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1013.2400044843 eV energy without entropy= -1013.2400044843 energy(sigma->0) = -1013.24000448 d Force = 0.2673246E-03[-0.166E-03, 0.700E-03] d Energy = 0.2780740E-03-0.107E-04 d Force = 0.4010539E+01[ 0.401E+01, 0.401E+01] d Ewald = 0.4010538E+01 0.444E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000278 1 .order -0.000267 -0.000700 0.000166 (g-gl).g = 0.711E-03 g.g = 0.781E-03 gl.gl = 0.229E-02 g(Force) = 0.781E-03 g(Stress)= 0.000E+00 ortho = 0.700E-04 gamma = 0.31077 trial = 0.87206 opt step = 0.70518 (harmonic = 0.70518) maximal distance =0.00065369 next E = -1013.240010 (d E = -0.00028) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.5522561E-04 (-0.4640667E-03) number of electron 639.9999995 magnetization augmentation part 48.7513169 magnetization free energy = -0.100387594310E+04 energy without entropy= -0.100387594310E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.8375559E-05 (-0.1015536E-04) number of electron 639.9999995 magnetization augmentation part 48.7512184 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9731 0.9731 free energy = -0.100387595148E+04 energy without entropy= -0.100387595148E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.8838397E-06 (-0.4070071E-07) number of electron 639.9999995 magnetization augmentation part 48.7512184 magnetization free energy = -0.100387595059E+04 energy without entropy= -0.100387595059E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -43.5777 2 -43.0293 3 -43.8324 4 -43.7893 5 -42.9979 6 -43.4999 7 -43.5654 8 -43.5773 9 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-0.004500 ----------------------------------------------------------------------------------- total drift: 0.107568 -0.033471 -0.003754 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1013.2400132211 eV energy without entropy= -1013.2400132211 energy(sigma->0) = -1013.24001322 d Force = 0.1344331E-04[-0.483E-05, 0.317E-04] d Energy = 0.8736841E-05 0.471E-05 d Force =-0.7674698E+00[-0.767E+00,-0.767E+00] d Ewald =-0.7674699E+00 0.172E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.4396575E-03 (-0.4102683E-02) number of electron 639.9999995 magnetization augmentation part 48.7507812 magnetization free energy = -0.100387639113E+04 energy without entropy= -0.100387639113E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.7385535E-04 (-0.8738477E-04) number of electron 639.9999995 magnetization augmentation part 48.7508652 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9653 0.9653 free energy = -0.100387646499E+04 energy without entropy= -0.100387646499E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 6( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.7095005E-05 (-0.1617399E-05) number of electron 639.9999995 magnetization augmentation part 48.7508652 magnetization free energy = -0.100387645789E+04 energy without entropy= -0.100387645789E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -43.5780 2 -43.0291 3 -43.8312 4 -43.7892 5 -42.9983 6 -43.5003 7 -43.5656 8 -43.5772 9 -99.1932 10 -98.5945 11 -98.8824 12 -99.4858 13 -98.7679 14 -99.1651 15 -99.1650 16 -98.8974 17 -78.4380 18 -78.7762 19 -78.5490 20 -78.0866 21 -78.8061 22 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0.001607 -0.001532 3.11161 15.89868 3.26360 -0.003029 -0.001360 -0.004505 3.65594 2.31606 5.52306 -0.000549 0.002858 0.001545 8.31223 10.19923 3.60574 0.001844 0.000382 0.010512 10.04973 22.85411 4.09242 0.003178 0.002305 0.000491 5.78506 15.37787 5.93138 -0.003764 -0.001380 -0.000650 3.10188 11.42955 6.23423 -0.000252 0.004847 -0.005078 5.52060 24.45799 5.81543 -0.001260 -0.002370 0.002134 4.82159 2.06326 6.63472 -0.000126 0.000920 0.003183 8.01626 10.82457 5.00714 -0.006145 0.004348 0.005563 8.85749 23.15933 3.07614 0.002146 0.000915 -0.000672 7.05613 14.78180 5.16628 0.001178 0.003988 -0.001376 3.04776 13.03195 6.54533 0.000138 -0.001199 -0.002636 4.66601 23.30584 6.46535 -0.003118 -0.001722 0.002747 0.33105 2.10055 5.08063 -0.000440 0.000397 0.002320 11.16661 10.42880 2.95642 0.003612 0.007000 -0.002394 3.65710 22.00668 3.89486 0.000322 0.000179 0.001325 2.47552 14.77944 5.32477 -0.001051 -0.003206 -0.004405 7.69280 10.58523 7.31229 -0.004394 -0.000062 0.010652 8.74630 24.51575 7.46710 -0.003580 -0.000419 -0.000637 8.97511 2.65060 5.88467 -0.001576 -0.001588 0.003697 2.44032 10.06839 4.00390 0.005131 0.001831 -0.004267 4.41259 22.15203 2.55307 -0.001180 0.001667 -0.005448 11.10316 15.18347 4.48244 -0.000457 0.001656 -0.002913 7.03553 9.40383 6.48751 -0.000882 0.003417 0.001917 9.52648 23.24556 6.90532 -0.003379 -0.001932 -0.001172 7.00731 1.75604 5.27471 0.002166 0.007842 -0.000197 4.62829 9.90508 2.78255 -0.004430 -0.006420 0.002937 6.75677 23.40952 4.46302 0.000142 0.001085 0.003857 9.80640 15.34819 7.47823 0.000222 0.000126 0.001306 9.85023 13.53716 6.30553 0.002022 -0.001256 0.001908 8.64762 0.82921 8.43802 0.000851 0.000021 -0.001616 5.58539 9.97157 1.52137 0.006154 0.005741 0.005873 11.24201 14.73173 7.45586 0.001311 0.002634 -0.003954 6.53467 24.03412 1.78135 0.000672 0.003343 -0.000092 9.00883 13.39501 4.94554 -0.001893 -0.001094 0.002838 7.69508 7.52208 3.66512 -0.010931 -0.000721 0.006251 3.93288 4.67693 4.32929 -0.000154 -0.001534 0.001159 5.82528 17.52445 5.49363 0.000303 -0.000571 -0.001142 9.60099 20.27047 5.01108 0.002444 0.004248 -0.002150 2.72197 8.37661 7.05534 -0.000452 -0.000835 0.002473 8.81146 5.51186 7.71664 -0.001972 -0.001419 0.000787 6.54702 7.34891 4.76251 -0.002140 -0.006877 0.002155 5.05063 5.26168 5.26029 -0.000154 -0.001842 0.000070 6.99058 17.63499 4.37156 -0.002408 0.002047 -0.001501 8.45369 19.68261 4.09646 0.003279 0.001303 -0.001145 2.03769 7.78651 8.35891 -0.001152 -0.001830 0.000466 8.73592 7.07408 7.74457 0.001344 0.000497 0.000404 1.76865 7.21648 3.73251 -0.001592 -0.000736 -0.003106 10.05072 5.14479 4.02908 0.003236 0.001285 -0.002092 11.79907 17.96113 5.40564 0.001833 0.004836 -0.000736 3.58897 19.88373 5.22811 0.003237 -0.005623 0.001862 7.28153 17.00805 8.25030 0.003829 -0.000048 0.000061 9.66212 20.69053 7.67361 0.002593 0.003359 -0.004070 3.04323 6.54649 4.48578 0.003545 -0.002885 -0.003894 8.69597 5.78785 4.60782 0.003148 -0.002974 0.001185 10.51598 18.48482 4.59007 -0.001905 0.001691 -0.000601 4.97619 19.32041 4.65228 0.001775 -0.007429 -0.000109 5.82105 17.53369 8.11358 0.001503 0.001055 0.003564 9.32068 19.59813 8.78714 0.000002 0.002162 0.006093 2.16278 4.28427 5.91515 -0.000992 -0.000894 0.003689 9.57186 8.48523 4.72483 -0.002443 -0.001634 0.005900 11.31154 20.62870 3.34684 -0.002014 0.005787 -0.000379 4.02627 16.63108 4.26053 -0.000814 0.003728 -0.005345 7.01871 21.30166 7.09609 -0.002481 -0.002542 -0.000802 10.18588 17.50502 7.06049 -0.000273 -0.002031 0.001663 7.01755 3.76140 4.15188 -0.002809 -0.001578 0.007363 4.41060 7.89939 2.99600 0.000662 -0.003154 0.002391 6.64984 21.03348 5.57583 -0.001669 -0.004544 0.000226 9.35503 16.78282 5.94326 0.003474 0.001585 -0.003870 2.78898 5.06260 7.12499 -0.002847 -0.000065 0.001935 9.29094 8.95227 6.19993 0.004021 0.001154 0.003478 7.35319 0.61726 4.19217 -0.000814 0.001641 -0.001437 ----------------------------------------------------------------------------------- total drift: 0.097552 -0.039745 0.002659 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1013.2402749042 eV energy without entropy= -1013.2402749042 energy(sigma->0) = -1013.24027490 d Force = 0.2612058E-03[ 0.185E-03, 0.337E-03] d Energy = 0.2616830E-03-0.477E-06 d Force = 0.2302885E+01[ 0.230E+01, 0.230E+01] d Ewald = 0.2302885E+01-0.502E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000262 1 .order -0.000261 -0.000337 -0.000185 (g-gl).g = 0.980E-03 g.g = 0.101E-02 gl.gl = 0.781E-03 g(Force) = 0.101E-02 g(Stress)= 0.000E+00 ortho = 0.290E-04 gamma = 1.25402 trial = 0.32140 opt step = 0.71502 (harmonic = 0.71502) maximal distance =0.00109210 next E = -1013.240388 (d E = -0.00037) -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.3153508E-03 (-0.6055051E-02) number of electron 639.9999995 magnetization augmentation part 48.7502407 magnetization free energy = -0.100387678034E+04 energy without entropy= -0.100387678034E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.9767844E-04 (-0.1219479E-03) number of electron 639.9999995 magnetization augmentation part 48.7503622 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0100 1.0100 free energy = -0.100387687802E+04 energy without entropy= -0.100387687802E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1060215E-04 (-0.2962454E-05) number of electron 639.9999995 magnetization augmentation part 48.7503804 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3683 1.0463 1.6902 free energy = -0.100387686742E+04 energy without entropy= -0.100387686742E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.3398003E-05 (-0.1390864E-05) number of electron 639.9999995 magnetization augmentation part 48.7503804 magnetization free energy = -0.100387686402E+04 energy without entropy= -0.100387686402E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -43.5790 2 -43.0280 3 -43.8277 4 -43.7886 5 -42.9994 6 -43.5021 7 -43.5666 8 -43.5776 9 -99.1940 10 -98.5939 11 -98.8839 12 -99.4850 13 -98.7687 14 -99.1654 15 -99.1651 16 -98.8966 17 -78.4377 18 -78.7760 19 -78.5453 20 -78.0854 21 -78.8086 22 -78.2017 23 -79.0641 24 -78.1261 25 -79.3319 26 -79.6899 27 -80.0648 28 -79.8201 29 -79.2321 30 -79.3120 31 -79.4017 32 -79.2321 33 -79.5229 34 -80.0130 35 -79.5939 36 -79.9256 37 -79.0307 38 -78.6132 39 -78.8877 40 -78.7840 41 -78.3601 42 -79.0472 43 -78.4417 44 -79.0589 45 -78.2684 46 -78.6382 47 -78.5016 48 -78.4309 49 -78.5579 50 -79.0711 51 -78.3818 52 -79.0020 53 -78.9045 54 -78.6392 55 -78.8132 56 -79.2505 57 -78.5570 58 -78.9071 59 -78.8606 60 -78.2835 61 -79.2281 62 -79.4425 63 -79.1298 64 -78.9999 65 -80.3023 66 -79.6955 67 -79.0514 68 -79.3532 69 -79.2728 70 -79.5287 71 -79.9374 72 -79.7593 73 -80.0836 74 -80.2593 75 -79.3621 76 -79.0912 77 -79.2939 78 -79.6688 79 -79.5948 80 -79.4437 81 -79.4422 82 -79.2555 83 -79.6673 84 -79.4372 85 -78.9495 86 -79.2487 87 -78.8824 88 -79.2172 89 -79.6729 90 -79.8531 91 -79.4460 92 -79.0006 93 -79.0799 94 -79.1854 95 -79.5734 96 -79.7472 97 -42.2220 98 -42.8363 99 -42.8918 100 -43.3778 101 -44.0787 102 -42.6588 103 -42.8987 104 -43.9135 105 -43.1358 106 -42.1409 107 -42.4038 108 -42.6005 109 -43.1086 110 -42.6444 111 -42.1948 112 -43.3418 113 -43.2726 114 -42.1959 115 -44.1430 116 -43.5516 117 -42.8995 118 -43.4998 119 -43.8205 120 -42.5294 121 -42.9765 122 -42.7095 123 -42.4251 124 -42.4956 125 -42.4680 126 -43.2951 127 -42.7454 128 -42.4121 129 -42.9779 130 -42.1496 131 -42.6511 132 -43.7724 133 -43.6562 134 -42.4173 135 -42.1643 136 -43.1908 137 -42.8165 138 -43.9574 139 -43.8156 140 -42.5314 141 -42.9750 142 -42.2008 143 -42.6325 144 -43.1077 145 -42.6279 146 -42.8721 147 -43.3362 148 -42.3457 149 -42.9616 150 -42.1498 151 -43.7150 152 -44.1944 153 -42.4596 154 -42.6465 155 -42.8954 156 -42.5005 157 -42.6724 158 -42.7563 159 -42.5678 160 -42.7316 161 -42.2532 162 -42.9753 163 -42.5164 164 -42.5574 165 -42.1652 166 -43.8024 167 -43.5822 168 -42.2147 169 -42.5251 170 -42.2332 171 -42.4594 172 -43.6627 173 -42.6388 174 -42.7224 175 -43.0061 176 -42.6007 177 -42.9692 178 -42.6277 179 -43.9887 180 -42.7391 181 -42.2482 182 -42.6027 183 -42.3716 184 -43.6621 185 -43.4535 186 -42.5586 187 -43.1073 188 -42.4586 189 -42.6347 190 -43.3843 191 -42.7397 192 -43.7079 E-fermi : -4.1528 XC(G=0): -3.0435 alpha+bet : -2.1117 Fermi energy: -4.1527596991 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8781 2.00000 2 -27.5679 2.00000 3 -27.5649 2.00000 4 -27.5447 2.00000 5 -27.2244 2.00000 6 -27.1872 2.00000 7 -27.1150 2.00000 8 -26.9019 2.00000 9 -24.9549 2.00000 10 -24.8865 2.00000 11 -24.8452 2.00000 12 -24.7236 2.00000 13 -24.6594 2.00000 14 -24.6403 2.00000 15 -24.5621 2.00000 16 -24.5483 2.00000 17 -24.5160 2.00000 18 -24.4573 2.00000 19 -24.4302 2.00000 20 -24.3834 2.00000 21 -24.3705 2.00000 22 -24.3489 2.00000 23 -24.3366 2.00000 24 -24.3059 2.00000 25 -24.3019 2.00000 26 -24.2523 2.00000 27 -24.2282 2.00000 28 -24.2190 2.00000 29 -24.2075 2.00000 30 -24.1945 2.00000 31 -24.1694 2.00000 32 -24.1311 2.00000 33 -24.1190 2.00000 34 -24.1090 2.00000 35 -24.0999 2.00000 36 -24.0844 2.00000 37 -24.0799 2.00000 38 -24.0454 2.00000 39 -24.0190 2.00000 40 -23.9930 2.00000 41 -23.9458 2.00000 42 -23.9369 2.00000 43 -23.8938 2.00000 44 -23.8889 2.00000 45 -23.8574 2.00000 46 -23.8344 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-10.5761 2.00000 145 -10.5174 2.00000 146 -10.4731 2.00000 147 -10.4361 2.00000 148 -10.4074 2.00000 149 -10.3692 2.00000 150 -10.3226 2.00000 151 -10.2348 2.00000 152 -10.1803 2.00000 153 -10.1562 2.00000 154 -10.1403 2.00000 155 -10.1064 2.00000 156 -10.0514 2.00000 157 -10.0436 2.00000 158 -10.0108 2.00000 159 -9.9892 2.00000 160 -9.9630 2.00000 161 -9.9474 2.00000 162 -9.9375 2.00000 163 -9.9187 2.00000 164 -9.8795 2.00000 165 -9.8120 2.00000 166 -9.7349 2.00000 167 -9.6860 2.00000 168 -9.5692 2.00000 169 -9.4731 2.00000 170 -9.4255 2.00000 171 -9.3696 2.00000 172 -9.3514 2.00000 173 -9.2927 2.00000 174 -9.2801 2.00000 175 -9.2646 2.00000 176 -9.2365 2.00000 177 -9.1881 2.00000 178 -9.1581 2.00000 179 -9.0924 2.00000 180 -9.0665 2.00000 181 -9.0511 2.00000 182 -9.0115 2.00000 183 -8.9717 2.00000 184 -8.9283 2.00000 185 -8.9256 2.00000 186 -8.8924 2.00000 187 -8.8728 2.00000 188 -8.8594 2.00000 189 -8.8385 2.00000 190 -8.8241 2.00000 191 -8.7985 2.00000 192 -8.7478 2.00000 193 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9.66608 1.94096 5.88438 0.005683 0.000212 -0.003165 1.80789 10.77393 3.74311 0.007491 -0.004716 0.003640 3.57268 22.44484 3.02505 0.000143 0.005722 -0.008172 11.91777 14.59205 4.45312 0.001808 0.000583 -0.005461 7.88365 9.89579 6.65562 0.003247 0.004583 0.004716 8.85216 23.95951 6.67756 0.000240 -0.004379 -0.005266 6.94487 0.75811 5.07842 0.002361 0.000780 -0.002580 5.17786 10.51831 2.21343 -0.011662 -0.013017 0.010540 6.77344 24.41698 4.59277 0.000172 -0.010943 0.003994 10.28128 14.49469 7.54107 0.002946 -0.004078 0.001414 9.66973 12.92695 5.51283 0.007145 -0.006478 0.011501 8.01959 0.53625 7.75666 -0.003451 0.003806 0.001157 7.04525 6.85252 4.06160 -0.003766 0.001206 0.002929 4.58292 5.44127 4.38744 0.001533 -0.006109 -0.001403 6.57227 18.09405 5.15754 0.004244 -0.000044 -0.005844 8.98095 19.48872 4.93866 -0.012929 -0.008245 -0.008519 2.22166 7.59842 7.42639 -0.002892 -0.005160 0.003795 9.37526 6.34598 7.67544 -0.004128 0.001707 0.003852 2.14058 6.91037 4.60348 0.006922 -0.003246 -0.005904 9.59458 5.47806 4.84493 -0.000850 0.003078 0.005811 11.48172 18.31379 4.53094 -0.003058 0.003153 -0.003953 4.05730 19.55862 4.41482 0.005989 -0.006103 -0.009629 6.77992 17.81819 8.05364 -0.000013 -0.002206 0.003318 9.02411 19.94916 7.93372 0.004265 0.003971 -0.001032 1.94051 4.86823 6.68804 -0.008221 -0.006936 -0.003852 9.88511 8.37349 5.66987 -0.000881 -0.003028 -0.007683 11.79291 20.34888 2.52751 0.003531 0.009263 0.002084 3.70429 16.67787 3.31114 0.004047 0.004909 -0.001745 6.68315 20.61506 6.49496 0.002858 0.007470 -0.001230 9.26311 17.25031 6.83928 0.002422 0.000950 0.002136 13.24185 24.03115 3.42238 0.006337 0.002765 0.000811 10.19780 13.81670 2.24768 -0.001946 0.000649 0.000038 9.86174 0.57843 3.45136 -0.001126 -0.005212 -0.000269 10.12672 12.21438 2.01760 -0.002461 0.005329 -0.001611 5.20597 0.64585 2.38865 -0.002091 -0.000536 -0.001616 7.43118 13.61736 2.53908 0.000642 -0.005143 -0.003747 4.15279 1.79137 2.75089 0.002671 0.000360 -0.003028 6.27673 13.36412 1.47734 0.011148 -0.007501 0.000472 2.27353 0.60867 1.71565 -0.001753 -0.007077 0.001562 5.45982 13.79981 4.81991 0.004582 -0.000855 -0.001575 6.37562 24.72655 3.71703 -0.005855 0.000327 -0.004662 7.30893 1.25081 7.73457 0.005010 -0.003065 0.000862 4.24762 12.81073 4.72523 0.003243 0.004635 -0.003085 10.78977 16.90965 1.83917 -0.003330 0.006761 -0.003478 4.93274 19.76765 1.73445 0.006580 -0.000254 0.003307 10.82009 18.37040 1.25656 -0.007702 0.005178 -0.000847 5.02404 18.19956 1.54076 0.002777 -0.001570 -0.000185 7.89465 6.83649 1.13502 -0.003660 -0.006125 0.002275 4.78751 4.64648 0.48471 0.001945 -0.002329 -0.006279 7.96711 5.26913 1.31451 0.004311 0.000245 -0.000637 3.93566 3.95522 1.65574 0.002159 0.001982 -0.008383 6.22842 3.12693 2.95124 0.006629 -0.003308 0.005092 3.86450 7.09164 1.76028 -0.004141 -0.000581 -0.004344 12.39213 21.12803 2.39574 -0.004624 -0.002088 -0.000805 3.11174 15.89885 3.26356 -0.006475 -0.004531 -0.006140 3.65595 2.31623 5.52321 0.000106 0.000641 0.001613 8.31246 10.19914 3.60618 -0.002150 0.006565 0.013628 10.04982 22.85438 4.09241 0.004757 -0.000501 0.001375 5.78491 15.37763 5.93123 -0.005741 0.003001 0.001252 3.10180 11.42960 6.23393 0.002745 0.001320 -0.001684 5.52060 24.45789 5.81548 -0.003860 -0.002809 0.004224 4.82152 2.06338 6.63485 -0.002463 -0.002754 0.000411 8.01603 10.82482 5.00769 -0.007910 0.004805 0.000039 8.85749 23.15936 3.07605 0.003062 0.000905 -0.000327 7.05605 14.78197 5.16627 0.004152 0.004614 -0.003154 3.04776 13.03209 6.54528 0.001225 -0.000973 -0.000335 4.66586 23.30580 6.46550 -0.003339 0.000001 0.002678 0.33098 2.10073 5.08069 -0.000150 -0.001361 0.003317 11.16696 10.42922 2.95639 0.000589 0.005171 -0.004743 3.65721 22.00691 3.89456 -0.000766 -0.001625 0.004146 2.47537 14.77931 5.32449 0.000923 -0.002856 -0.001633 7.69275 10.58511 7.31269 -0.004798 -0.006299 0.005089 8.74621 24.51554 7.46696 -0.004785 0.003575 0.003537 8.97522 2.65032 5.88474 -0.003858 0.001435 0.005037 2.44051 10.06841 4.00356 0.003938 0.004419 -0.003466 4.41255 22.15215 2.55296 0.001220 0.000460 -0.008641 11.10324 15.18363 4.48238 -0.003427 0.002002 -0.003801 7.03537 9.40386 6.48749 -0.011030 -0.001278 0.001135 9.52624 23.24553 6.90538 -0.001159 -0.003901 -0.001678 7.00745 1.75630 5.27475 0.001071 0.001935 -0.001683 4.62797 9.90490 2.78266 0.013307 0.010895 -0.011890 6.75677 23.40940 4.46313 -0.000052 0.003008 0.004188 9.80627 15.34817 7.47831 0.000551 0.002769 0.001080 9.85034 13.53708 6.30571 0.001640 -0.000014 0.001531 8.64771 0.82929 8.43801 0.002516 -0.000029 0.000170 5.58588 9.97182 1.52146 0.008766 0.001704 0.001335 11.24212 14.73174 7.45560 -0.001392 0.003656 -0.002898 6.53475 24.03415 1.78137 0.002343 0.002003 -0.001542 9.00883 13.39480 4.94576 -0.007054 0.003849 -0.001147 7.69463 7.52220 3.66535 -0.010371 -0.001138 0.006134 3.93291 4.67682 4.32932 0.001753 0.002236 0.001506 5.82526 17.52441 5.49358 -0.003165 -0.003470 0.000561 9.60102 20.27050 5.01105 0.006072 0.010024 -0.002311 2.72201 8.37652 7.05528 0.000860 0.003021 0.003296 8.81132 5.51197 7.71667 0.000084 -0.001209 0.000756 6.54679 7.34872 4.76289 -0.000509 -0.009044 -0.001618 5.05069 5.26154 5.26040 -0.000897 -0.000547 -0.001210 6.99049 17.63505 4.37140 -0.004331 0.003564 0.001710 8.45373 19.68265 4.09624 0.007387 0.000787 0.005308 2.03754 7.78630 8.35902 0.000587 -0.000941 -0.003948 8.73590 7.07405 7.74461 0.003382 0.000155 -0.000093 1.76855 7.21643 3.73243 0.000566 -0.003207 0.003786 10.05079 5.14493 4.02907 0.006193 -0.001020 -0.006963 11.79897 17.96144 5.40558 0.004742 0.003222 0.001799 3.58932 19.88336 5.22820 -0.004667 -0.000399 0.013185 7.28160 17.00811 8.25029 0.004301 0.000611 -0.000047 9.66222 20.69062 7.67345 -0.001939 -0.000919 -0.003365 3.04341 6.54634 4.48556 -0.004655 -0.000084 -0.001709 8.69604 5.78770 4.60783 0.000623 -0.001635 0.000435 10.51603 18.48482 4.59021 -0.002862 0.002385 -0.002439 4.97609 19.32010 4.65233 0.005311 -0.008207 0.000464 5.82119 17.53365 8.11384 0.002123 0.002608 0.002391 9.32060 19.59839 8.78714 -0.001994 0.002924 0.002390 2.16261 4.28413 5.91529 -0.000209 0.002299 0.006540 9.57172 8.48515 4.72485 -0.002869 -0.001505 0.007101 11.31149 20.62896 3.34673 0.002200 0.003087 -0.007499 4.02615 16.63108 4.26024 0.002311 0.005245 0.002628 7.01858 21.30158 7.09604 -0.004895 -0.008306 -0.004787 10.18591 17.50496 7.06055 0.000627 -0.002262 0.002392 7.01734 3.76145 4.15220 -0.003758 -0.001327 -0.002015 4.41059 7.89923 2.99611 0.000181 -0.002445 0.003777 6.64971 21.03339 5.57575 -0.001402 -0.007205 0.002931 9.35520 16.78305 5.94307 0.003541 -0.000089 -0.002968 2.78887 5.06267 7.12524 0.002376 0.000541 0.003114 9.29126 8.95230 6.20011 0.002293 0.001281 0.003152 7.35313 0.61728 4.19206 -0.002254 0.002332 0.002689 ----------------------------------------------------------------------------------- total drift: 0.097910 -0.047147 0.004588 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1013.2403801710 eV energy without entropy= -1013.2403801710 energy(sigma->0) = -1013.24038017 d Force = 0.1034903E-03[-0.202E-04, 0.227E-03] d Energy = 0.1052668E-03-0.178E-05 d Force = 0.2821223E+01[ 0.282E+01, 0.282E+01] d Ewald = 0.2821223E+01-0.470E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1920 total energy-change (2. order) :-0.4608444E-03 (-0.5324709E-02) number of electron 639.9999994 magnetization augmentation part 48.7508493 magnetization free energy = -0.100387732826E+04 energy without entropy= -0.100387732826E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) :-0.9914748E-04 (-0.1165296E-03) number of electron 639.9999994 magnetization augmentation part 48.7505381 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0618 1.0618 free energy = -0.100387742741E+04 energy without entropy= -0.100387742741E+04 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.9101059E-05 (-0.2581109E-05) number of electron 639.9999994 magnetization augmentation part 48.7505381 magnetization free energy = -0.100387741831E+04 energy without entropy= -0.100387741831E+04 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 1.0714 0.9698 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -43.5797 2 -43.0278 3 -43.8263 4 -43.7885 5 -42.9999 6 -43.5026 7 -43.5670 8 -43.5778 9 -99.1942 10 -98.5925 11 -98.8847 12 -99.4845 13 -98.7686 14 -99.1654 15 -99.1653 16 -98.8958 17 -78.4395 18 -78.7766 19 -78.5506 20 -78.0838 21 -78.8067 22 -78.2007 23 -79.0635 24 -78.1236 25 -79.3300 26 -79.6897 27 -80.0642 28 -79.8207 29 -79.2317 30 -79.3122 31 -79.4013 32 -79.2324 33 -79.5239 34 -80.0133 35 -79.5935 36 -79.9246 37 -79.0288 38 -78.6118 39 -78.8890 40 -78.7823 41 -78.3623 42 -79.0465 43 -78.4415 44 -79.0601 45 -78.2672 46 -78.6367 47 -78.5039 48 -78.4308 49 -78.5584 50 -79.0690 51 -78.3837 52 -79.0007 53 -78.9030 54 -78.6390 55 -78.8141 56 -79.2507 57 -78.5539 58 -78.9098 59 -78.8597 60 -78.2823 61 -79.2278 62 -79.4419 63 -79.1309 64 -78.9997 65 -80.3022 66 -79.6959 67 -79.0530 68 -79.3546 69 -79.2739 70 -79.5299 71 -79.9366 72 -79.7603 73 -80.0831 74 -80.2598 75 -79.3619 76 -79.0902 77 -79.2947 78 -79.6700 79 -79.5949 80 -79.4432 81 -79.4416 82 -79.2550 83 -79.6673 84 -79.4376 85 -78.9494 86 -79.2493 87 -78.8831 88 -79.2170 89 -79.6737 90 -79.8525 91 -79.4470 92 -79.0015 93 -79.0799 94 -79.1865 95 -79.5730 96 -79.7476 97 -42.2210 98 -42.8357 99 -42.8910 100 -43.3790 101 -44.0782 102 -42.6586 103 -42.8972 104 -43.9143 105 -43.1368 106 -42.1383 107 -42.4034 108 -42.6021 109 -43.1081 110 -42.6441 111 -42.1952 112 -43.3422 113 -43.2731 114 -42.1963 115 -44.1420 116 -43.5515 117 -42.9006 118 -43.5014 119 -43.8191 120 -42.5309 121 -42.9748 122 -42.7087 123 -42.4243 124 -42.4944 125 -42.4668 126 -43.2941 127 -42.7463 128 -42.4121 129 -42.9799 130 -42.1517 131 -42.6488 132 -43.7732 133 -43.6561 134 -42.4193 135 -42.1641 136 -43.1879 137 -42.8171 138 -43.9568 139 -43.8143 140 -42.5318 141 -42.9776 142 -42.2012 143 -42.6328 144 -43.1073 145 -42.6292 146 -42.8701 147 -43.3368 148 -42.3474 149 -42.9596 150 -42.1511 151 -43.7156 152 -44.1945 153 -42.4587 154 -42.6464 155 -42.8932 156 -42.5027 157 -42.6724 158 -42.7552 159 -42.5648 160 -42.7305 161 -42.2534 162 -42.9759 163 -42.5160 164 -42.5586 165 -42.1672 166 -43.8035 167 -43.5833 168 -42.2137 169 -42.5240 170 -42.2328 171 -42.4579 172 -43.6630 173 -42.6374 174 -42.7230 175 -43.0070 176 -42.6014 177 -42.9691 178 -42.6282 179 -43.9869 180 -42.7413 181 -42.2509 182 -42.6029 183 -42.3733 184 -43.6638 185 -43.4542 186 -42.5564 187 -43.1063 188 -42.4591 189 -42.6339 190 -43.3831 191 -42.7391 192 -43.7084 E-fermi : -4.1525 XC(G=0): -3.0438 alpha+bet : -2.1117 Fermi energy: -4.1525222534 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -27.8764 2.00000 2 -27.5691 2.00000 3 -27.5652 2.00000 4 -27.5454 2.00000 5 -27.2264 2.00000 6 -27.1878 2.00000 7 -27.1144 2.00000 8 -26.9055 2.00000 9 -24.9553 2.00000 10 -24.8864 2.00000 11 -24.8445 2.00000 12 -24.7232 2.00000 13 -24.6587 2.00000 14 -24.6397 2.00000 15 -24.5618 2.00000 16 -24.5477 2.00000 17 -24.5160 2.00000 18 -24.4576 2.00000 19 -24.4303 2.00000 20 -24.3836 2.00000 21 -24.3705 2.00000 22 -24.3490 2.00000 23 -24.3367 2.00000 24 -24.3067 2.00000 25 -24.3024 2.00000 26 -24.2525 2.00000 27 -24.2283 2.00000 28 -24.2192 2.00000 29 -24.2078 2.00000 30 -24.1947 2.00000 31 -24.1685 2.00000 32 -24.1309 2.00000 33 -24.1194 2.00000 34 -24.1091 2.00000 35 -24.1000 2.00000 36 -24.0842 2.00000 37 -24.0798 2.00000 38 -24.0457 2.00000 39 -24.0188 2.00000 40 -23.9929 2.00000 41 -23.9457 2.00000 42 -23.9379 2.00000 43 -23.8939 2.00000 44 -23.8894 2.00000 45 -23.8573 2.00000 46 -23.8348 2.00000 47 -23.8112 2.00000 48 -23.7976 2.00000 49 -23.7385 2.00000 50 -23.6918 2.00000 51 -23.6623 2.00000 52 -23.6604 2.00000 53 -23.6189 2.00000 54 -23.5903 2.00000 55 -23.5832 2.00000 56 -23.5807 2.00000 57 -23.5291 2.00000 58 -23.5127 2.00000 59 -23.4941 2.00000 60 -23.3987 2.00000 61 -23.3628 2.00000 62 -23.3496 2.00000 63 -23.3268 2.00000 64 -23.2840 2.00000 65 -23.2778 2.00000 66 -23.2326 2.00000 67 -23.2174 2.00000 68 -23.1398 2.00000 69 -23.0760 2.00000 70 -23.0449 2.00000 71 -23.0063 2.00000 72 -22.9458 2.00000 73 -22.9265 2.00000 74 -22.8841 2.00000 75 -22.8680 2.00000 76 -22.8616 2.00000 77 -22.7846 2.00000 78 -22.7613 2.00000 79 -22.6965 2.00000 80 -22.6114 2.00000 81 -13.9794 2.00000 82 -13.8263 2.00000 83 -13.7684 2.00000 84 -13.6939 2.00000 85 -13.5386 2.00000 86 -13.5064 2.00000 87 -13.3223 2.00000 88 -13.2512 2.00000 89 -12.9819 2.00000 90 -12.7845 2.00000 91 -12.7170 2.00000 92 -12.7037 2.00000 93 -12.6265 2.00000 94 -12.5868 2.00000 95 -12.5626 2.00000 96 -12.5230 2.00000 97 -12.5146 2.00000 98 -12.4777 2.00000 99 -12.4292 2.00000 100 -12.4017 2.00000 101 -12.3769 2.00000 102 -12.3545 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---------------------------------------- Number of pair interactions contributing to vdW energy: 1761678 Edisp (eV): -9.36317 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 286.37016 286.37016 286.37016 Ewald 128609.87286129326.56357************ 890.77391 382.78917 234.73285 Hartree138356.57026138626.41588************ 902.61118 134.56388 64.90674 E(xc) -2943.29366 -2941.17822 -2944.05118 -0.26544 1.05396 1.04183 Local ************************257115.46178 -1834.28496 -449.41183 -253.67575 n-local -1692.76771 -1692.25502 -1703.61029 -6.47036 0.39807 5.09738 augment 427.08063 422.77770 427.33742 2.89665 -4.53732 -2.86790 Kinetic 12286.41495 12219.97761 12303.81789 46.46227 -64.60067 -49.60514 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -12.12112 -12.53677 -9.10774 -0.49361 0.01447 0.29925 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0.561E-03 ----------------------------------------------------------------------------------------------- -.321E+02 -.508E+02 -.577E+01 -.462E-12 -.183E-11 -.578E-11 0.322E+02 0.507E+02 0.577E+01 0.287E-02 0.158E-01 0.402E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 5.87826 5.72742 2.75731 -0.000099 0.002563 0.002009 10.77478 6.58932 6.15630 -0.000946 -0.000341 -0.001672 6.15549 11.71913 3.51043 0.004290 -0.007071 0.011073 11.31145 12.61250 4.38293 0.001621 0.004769 -0.000623 12.76380 18.55577 2.97570 -0.005295 0.005128 -0.001486 4.87773 0.06578 4.90993 -0.001289 0.008174 0.002658 8.90153 0.04297 5.92883 -0.002995 -0.008469 -0.000935 7.84813 18.88441 6.57625 -0.002716 -0.001034 -0.005987 1.97768 3.16509 3.27304 -0.000825 -0.004570 0.002761 9.70720 8.62116 2.02210 -0.000753 0.002845 0.006194 6.69813 3.73096 6.99478 0.000509 -0.000254 -0.001372 4.67920 9.48311 5.40446 0.004639 0.008347 0.000405 6.92352 21.43342 2.73790 0.002682 -0.005445 -0.002219 8.81404 15.75490 3.40173 0.000865 0.003048 -0.002498 11.53512 21.80151 6.09153 0.008145 0.015250 0.002348 3.55143 16.38566 7.02222 0.006597 -0.003335 -0.003622 5.66001 21.25550 1.95880 -0.002224 0.008071 -0.001205 9.69219 15.50763 2.22392 0.003454 -0.007211 0.002479 1.24217 4.35203 2.84406 -0.002715 0.006351 -0.007321 10.86511 7.75889 2.33093 -0.007572 -0.000593 0.000524 1.10777 2.01729 3.60470 0.001915 0.002242 0.004334 10.14321 10.02712 1.78304 0.006578 0.004116 -0.004242 2.95370 2.73126 2.18981 0.001842 0.001763 -0.000693 8.88824 8.10930 0.90766 0.002951 0.004025 0.000589 13.06543 24.94109 3.81862 0.003548 -0.002585 0.001890 10.56727 12.93204 2.51308 -0.002084 0.003175 0.001769 4.95658 1.27547 3.08866 0.001010 0.002916 0.000055 6.92992 12.89886 2.02628 0.004208 0.001397 0.000094 5.91216 24.72912 2.10925 -0.000064 0.000917 0.001956 4.94246 13.21541 4.15507 -0.001863 0.010378 0.001344 11.38619 17.67679 1.63575 -0.004060 0.000040 -0.000390 4.39002 18.92997 1.62829 0.002838 -0.004058 0.001739 7.33222 6.00597 1.29873 -0.001418 -0.002621 0.001099 4.63247 4.65083 1.44104 -0.006968 -0.001014 -0.000206 6.78662 3.89672 3.17896 0.001030 -0.005271 0.005039 4.69109 7.36690 2.19761 0.007971 -0.005337 0.001950 2.81621 3.48116 4.50680 -0.001580 -0.007204 -0.000068 8.78916 8.66465 3.27691 0.004972 -0.000258 0.003319 10.75009 21.47577 4.83437 -0.005007 -0.003489 0.004743 4.49751 16.56774 5.83460 0.002834 0.003135 -0.008745 7.75892 4.26129 7.85679 0.002147 0.005043 -0.001023 3.62079 9.73600 6.42003 -0.004582 -0.018245 -0.003455 5.61525 4.69549 6.71968 0.002204 -0.004521 0.004253 5.64378 8.45075 5.85969 -0.011875 -0.001933 0.004989 7.69748 20.18224 2.75380 0.003532 -0.011238 0.004290 7.86336 16.84487 3.16720 0.001633 0.008469 0.007204 12.49661 20.74751 6.40207 -0.008112 0.000261 -0.001726 12.28318 17.28496 6.86276 0.002590 -0.003986 0.006542 6.13283 2.47202 7.60077 -0.008631 0.002098 -0.003239 5.39194 10.76401 5.15124 0.012689 0.001179 -0.001838 7.68587 22.56856 2.12902 -0.012173 0.007588 0.004944 8.07565 14.46388 3.72187 -0.000916 0.007891 -0.005853 12.21436 23.09987 5.84935 -0.001221 0.004755 0.004604 3.05821 14.95397 6.94118 -0.008583 0.004772 0.003712 7.32273 3.29299 5.65504 0.001991 -0.002582 -0.002406 4.01860 9.05990 4.11087 -0.004668 0.000971 0.006006 6.56871 21.83676 4.16368 0.005309 0.006804 -0.012769 9.68266 16.03033 4.59798 0.000631 0.004284 0.001496 10.53452 21.97427 7.20358 0.001642 -0.010933 -0.006245 4.30721 16.63634 8.25137 -0.008387 -0.000482 0.001306 4.19207 1.62703 5.99004 0.000873 0.002467 0.001772 7.97166 11.04468 4.04447 0.005624 -0.003968 0.004710 9.52034 23.60063 3.69883 0.000711 0.000975 -0.003334 6.36722 14.57835 5.84457 -0.001353 -0.002462 -0.000291 2.82633 12.32775 5.89482 -0.003293 0.004303 -0.008280 4.75520 24.27574 6.43660 -0.000648 -0.001969 -0.000081 9.66637 1.94092 5.88455 -0.002138 0.002522 -0.000582 1.80803 10.77398 3.74336 0.002601 -0.001821 -0.001640 3.57248 22.44481 3.02456 0.002910 0.003118 0.005939 11.91762 14.59193 4.45290 0.001582 0.002990 -0.005051 7.88332 9.89581 6.65571 0.004849 0.001778 0.003288 8.85218 23.95944 6.67735 -0.002501 -0.000011 0.000364 6.94495 0.75816 5.07841 0.001616 0.006535 0.000345 5.17816 10.51825 2.21361 -0.010164 -0.011789 0.006658 6.77338 24.41677 4.59281 0.000179 -0.002170 0.002790 10.28139 14.49476 7.54149 0.000958 -0.002359 0.000339 9.67009 12.92704 5.51295 -0.000639 -0.001951 0.005075 8.01948 0.53605 7.75696 -0.001993 0.007337 -0.001241 7.04509 6.85247 4.06182 -0.005152 -0.003376 -0.000489 4.58291 5.44124 4.38755 0.002915 -0.006000 -0.002772 6.57219 18.09402 5.15740 0.000500 0.000862 -0.000905 8.98082 19.48878 4.93853 -0.002396 -0.001089 -0.003002 2.22156 7.59843 7.42644 0.000351 -0.004246 -0.000493 9.37528 6.34602 7.67560 -0.003278 -0.003507 0.003955 2.14067 6.91013 4.60344 0.002764 0.001669 -0.007482 9.59465 5.47817 4.84495 0.005657 -0.001708 -0.000271 11.48168 18.31385 4.53078 -0.001755 0.000434 -0.000945 4.05740 19.55845 4.41483 0.000432 -0.002935 -0.002145 6.78002 17.81824 8.05366 0.000624 -0.002442 0.002860 9.02414 19.94913 7.93348 0.006784 0.002586 0.002670 1.94048 4.86842 6.68790 -0.003686 -0.002601 0.004119 9.88488 8.37313 5.66978 -0.002230 0.000144 0.000540 11.79294 20.34920 2.52729 0.000655 0.004403 0.003309 3.70433 16.67812 3.31106 -0.001956 -0.004645 -0.004490 6.68327 20.61491 6.49485 -0.000523 0.002226 -0.001496 9.26323 17.25003 6.83944 -0.000095 0.000622 -0.003788 13.24236 24.03096 3.42255 0.004824 0.004672 -0.000338 10.19762 13.81692 2.24770 -0.001130 -0.001806 0.000339 9.86187 0.57841 3.45131 -0.000642 -0.004857 -0.000714 10.12658 12.21454 2.01752 -0.004293 0.003139 -0.003873 5.20588 0.64577 2.38865 -0.002191 0.000526 -0.000901 7.43134 13.61717 2.53900 -0.000208 -0.005820 -0.004768 4.15282 1.79156 2.75075 0.003382 -0.000462 -0.002081 6.27704 13.36383 1.47713 0.009239 -0.005762 -0.001259 2.27348 0.60866 1.71558 -0.000482 -0.003292 0.000097 5.45997 13.80001 4.81955 0.000976 -0.008217 -0.006242 6.37536 24.72632 3.71711 -0.004567 0.000279 -0.003358 7.30918 1.25086 7.73459 0.002720 -0.002550 0.001219 4.24742 12.81097 4.72509 0.004993 0.003637 -0.003281 10.78946 16.90981 1.83904 -0.003185 0.007154 -0.003753 4.93301 19.76749 1.73469 0.006173 -0.000472 0.002646 10.81975 18.37066 1.25655 -0.007959 0.005085 -0.000859 5.02424 18.19938 1.54073 0.002310 -0.000904 0.000214 7.89437 6.83647 1.13516 -0.002959 -0.007195 0.002044 4.78770 4.64645 0.48452 0.000435 -0.003032 -0.000816 7.96724 5.26898 1.31452 0.003134 0.002861 -0.000908 3.93553 3.95508 1.65548 0.000162 -0.000386 -0.008376 6.22855 3.12652 2.95143 0.003565 -0.008141 0.003501 3.86461 7.09169 1.76017 -0.002504 -0.000009 -0.003430 12.39215 21.12824 2.39560 -0.001576 0.001856 -0.001504 3.11174 15.89892 3.26342 -0.001974 0.001825 -0.006225 3.65596 2.31637 5.52337 0.000463 -0.001462 0.001269 8.31261 10.19919 3.60679 -0.002720 0.006141 0.013193 10.04997 22.85459 4.09242 0.001413 0.003031 -0.001022 5.78469 15.37749 5.93113 -0.004446 0.002180 0.002305 3.10178 11.42967 6.23366 0.003140 0.002901 -0.001326 5.52054 24.45776 5.81559 -0.002202 -0.002514 0.002847 4.82143 2.06344 6.63497 -0.002563 -0.004148 -0.000328 8.01571 10.82511 5.00815 -0.008141 0.002426 0.005701 8.85754 23.15939 3.07597 0.001585 -0.000253 -0.001459 7.05606 14.78220 5.16620 0.001194 0.003097 0.000457 3.04779 13.03220 6.54522 0.002023 0.000172 0.001674 4.66567 23.30576 6.46567 -0.002864 0.001743 0.002452 0.33091 2.10086 5.08079 0.003614 -0.001618 -0.001338 11.16726 10.42966 2.95628 0.000659 0.003962 -0.003322 3.65729 22.00708 3.89437 -0.002106 0.001962 -0.004304 2.47525 14.77916 5.32422 0.001636 -0.002613 -0.001281 7.69263 10.58490 7.31311 -0.005655 -0.007189 0.004228 8.74604 24.51542 7.46690 -0.004414 0.000585 -0.001504 8.97525 2.65011 5.88488 -0.001691 -0.000048 0.005168 2.44073 10.06850 4.00321 0.007718 0.000662 -0.000911 4.41253 22.15226 2.55272 0.001173 0.000358 -0.009359 11.10324 15.18379 4.48227 -0.002254 0.000067 -0.004322 7.03504 9.40386 6.48749 -0.009846 -0.000511 0.002020 9.52602 23.24544 6.90541 0.001268 -0.006166 -0.001988 7.00758 1.75656 5.27476 0.000326 -0.002984 -0.002739 4.62792 9.90493 2.78255 0.013763 0.008614 -0.011336 6.75677 23.40936 4.46329 -0.000203 -0.003435 0.002857 9.80616 15.34819 7.47840 0.003027 0.000032 0.001261 9.85046 13.53701 6.30588 0.002226 0.001893 0.003630 8.64783 0.82935 8.43799 0.002420 -0.000577 0.000192 5.58645 9.97206 1.52155 0.007400 0.000847 0.002118 11.24219 14.73181 7.45534 -0.002327 0.004298 -0.001889 6.53486 24.03421 1.78136 0.001861 0.002686 -0.001701 9.00871 13.39470 4.94592 -0.001352 0.000682 0.003607 7.69406 7.52229 3.66565 -0.007244 0.000511 0.004383 3.93297 4.67678 4.32937 0.000441 0.001118 0.001653 5.82518 17.52432 5.49355 -0.001337 -0.002294 -0.000259 9.60116 20.27069 5.01098 -0.000204 0.002531 -0.003159 2.72206 8.37650 7.05528 -0.000174 0.001892 0.004889 8.81121 5.51204 7.71671 0.002253 0.000423 0.000899 6.54660 7.34841 4.76318 -0.002100 -0.007846 -0.000253 5.05073 5.26141 5.26047 -0.000635 -0.000388 -0.000728 6.99035 17.63517 4.37130 -0.002220 0.001243 -0.001650 8.45390 19.68269 4.09614 0.003966 0.001507 0.001389 2.03743 7.78610 8.35904 0.000537 0.000430 -0.001354 8.73595 7.07402 7.74465 0.001196 0.003460 0.000004 1.76848 7.21633 3.73243 0.001587 -0.003710 0.005515 10.05096 5.14503 4.02895 0.002428 0.001754 -0.000548 11.79897 17.96176 5.40556 0.005229 0.003403 -0.000182 3.58953 19.88305 5.22850 -0.002675 -0.001962 0.007321 7.28174 17.00818 8.25028 0.004382 0.000588 0.000011 9.66228 20.69068 7.67326 -0.002382 -0.001286 -0.003627 3.04348 6.54623 4.48534 -0.002648 -0.000956 -0.001510 8.69611 5.78755 4.60784 -0.002726 -0.000078 -0.000356 10.51602 18.48486 4.59029 -0.004101 0.003098 -0.003609 4.97610 19.31970 4.65238 0.006975 -0.008640 -0.000001 5.82134 17.53367 8.11411 0.000911 0.002740 0.001707 9.32049 19.59866 8.78718 -0.003667 0.004219 -0.001846 2.16247 4.28406 5.91552 0.002073 -0.000541 0.001996 9.57156 8.48506 4.72499 -0.005045 -0.000616 0.000735 11.31148 20.62924 3.34651 0.002407 0.002827 -0.007928 4.02610 16.63117 4.26005 0.003848 0.005955 0.006860 7.01840 21.30137 7.09592 -0.002306 -0.003161 -0.000518 10.18593 17.50488 7.06065 0.003108 -0.001841 0.003427 7.01709 3.76146 4.15244 -0.004015 -0.001615 -0.007871 4.41058 7.89905 2.99627 0.001029 -0.002721 0.002980 6.64958 21.03319 5.57574 -0.001031 -0.005688 -0.000269 9.35540 16.78323 5.94286 0.003100 0.000351 0.001152 2.78882 5.06274 7.12550 -0.003441 -0.001286 -0.000999 9.29156 8.95236 6.20032 0.003411 -0.001140 0.000281 7.35304 0.61733 4.19201 -0.001334 0.002161 0.001406 ----------------------------------------------------------------------------------- total drift: 0.091731 -0.044809 0.005950 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1013.2405913283 eV energy without entropy= -1013.2405913283 energy(sigma->0) = -1013.24059133 d Force = 0.2012645E-03[ 0.117E-03, 0.285E-03] d Energy = 0.2111573E-03-0.989E-05 d Force = 0.1595866E+01[ 0.160E+01, 0.160E+01] d Ewald = 0.1595866E+01 0.324E-06 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- Conjugate gradient step on ions: trial-energy change: -0.000211 1 .order -0.000201 -0.000285 -0.000117 (g-gl).g = 0.929E-03 g.g = 0.844E-03 gl.gl = 0.101E-02 g(Force) = 0.844E-03 g(Stress)= 0.000E+00 ortho =-0.513E-04 gamma = 0.91773 trial = 0.35826 opt step = 0.60766 (harmonic = 0.60766) maximal distance =0.00103219 next E = -1013.240622 (d E = -0.00024) -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation volume of typ 1: 1.5 % volume of typ 2: 0.6 % volume of typ 3: 2.4 % volume of typ 4: 0.2 % total charge # of ion s p d tot ------------------------------------------ 1 0.265 0.399 0.254 0.919 2 0.269 0.414 0.270 0.953 3 0.289 0.424 0.269 0.981 4 0.278 0.413 0.262 0.953 5 0.267 0.407 0.262 0.937 6 0.269 0.402 0.254 0.926 7 0.263 0.395 0.254 0.912 8 0.260 0.389 0.246 0.896 9 1.053 1.900 0.804 3.757 10 1.053 1.894 0.795 3.742 11 1.053 1.896 0.799 3.748 12 1.052 1.901 0.809 3.762 13 1.052 1.897 0.799 3.748 14 1.053 1.903 0.806 3.762 15 1.050 1.901 0.815 3.766 16 1.052 1.891 0.796 3.739 17 1.266 2.901 0.016 4.183 18 1.270 2.888 0.016 4.174 19 1.276 2.886 0.019 4.180 20 1.268 2.894 0.017 4.179 21 1.267 2.909 0.016 4.192 22 1.268 2.891 0.016 4.175 23 1.265 2.891 0.014 4.170 24 1.271 2.890 0.017 4.178 25 1.233 2.981 0.011 4.226 26 1.230 2.991 0.011 4.232 27 1.240 2.962 0.012 4.215 28 1.238 2.972 0.012 4.222 29 1.244 2.951 0.014 4.209 30 1.239 2.971 0.012 4.222 31 1.235 2.975 0.013 4.223 32 1.235 2.978 0.012 4.225 33 1.234 2.974 0.012 4.220 34 1.232 2.982 0.012 4.226 35 1.237 2.974 0.012 4.223 36 1.238 2.973 0.013 4.224 37 1.262 2.901 0.013 4.177 38 1.261 2.896 0.012 4.169 39 1.264 2.902 0.014 4.179 40 1.260 2.905 0.013 4.179 41 1.270 2.898 0.018 4.185 42 1.268 2.892 0.016 4.176 43 1.269 2.894 0.017 4.180 44 1.270 2.889 0.017 4.176 45 1.272 2.893 0.018 4.183 46 1.273 2.892 0.018 4.183 47 1.274 2.890 0.019 4.183 48 1.267 2.896 0.016 4.179 49 1.267 2.890 0.015 4.172 50 1.262 2.931 0.015 4.207 51 1.268 2.893 0.016 4.176 52 1.264 2.899 0.014 4.178 53 1.254 2.944 0.014 4.212 54 1.263 2.891 0.014 4.168 55 1.261 2.901 0.013 4.174 56 1.265 2.902 0.014 4.181 57 1.261 2.900 0.013 4.174 58 1.264 2.909 0.015 4.189 59 1.265 2.897 0.015 4.177 60 1.274 2.886 0.018 4.178 61 1.231 2.991 0.011 4.233 62 1.234 2.982 0.011 4.228 63 1.233 2.985 0.011 4.228 64 1.245 2.952 0.014 4.210 65 1.231 2.987 0.011 4.228 66 1.238 2.970 0.013 4.220 67 1.236 2.983 0.012 4.231 68 1.228 2.996 0.010 4.234 69 1.244 2.954 0.013 4.211 70 1.237 2.974 0.012 4.223 71 1.240 2.958 0.013 4.211 72 1.235 2.977 0.012 4.224 73 1.239 2.974 0.012 4.225 74 1.234 2.984 0.012 4.230 75 1.238 2.970 0.011 4.220 76 1.242 2.953 0.014 4.209 77 1.236 2.977 0.011 4.224 78 1.237 2.971 0.012 4.220 79 1.234 2.977 0.011 4.222 80 1.236 2.976 0.011 4.224 81 1.234 2.983 0.011 4.228 82 1.235 2.981 0.011 4.227 83 1.235 2.978 0.012 4.225 84 1.236 2.973 0.012 4.222 85 1.230 2.999 0.011 4.240 86 1.233 2.983 0.012 4.229 87 1.230 3.001 0.011 4.242 88 1.234 2.982 0.012 4.228 89 1.235 2.973 0.012 4.220 90 1.233 2.980 0.012 4.225 91 1.237 2.974 0.013 4.224 92 1.233 2.989 0.012 4.233 93 1.238 2.973 0.013 4.224 94 1.237 2.974 0.013 4.224 95 1.238 2.970 0.012 4.221 96 1.238 2.966 0.012 4.216 97 0.139 0.006 0.000 0.146 98 0.143 0.006 0.000 0.150 99 0.149 0.006 0.000 0.156 100 0.151 0.006 0.000 0.158 101 0.156 0.006 0.000 0.163 102 0.138 0.006 0.000 0.145 103 0.139 0.006 0.000 0.145 104 0.157 0.006 0.000 0.163 105 0.155 0.006 0.000 0.161 106 0.136 0.006 0.000 0.143 107 0.140 0.006 0.000 0.147 108 0.140 0.006 0.000 0.146 109 0.151 0.006 0.000 0.158 110 0.145 0.006 0.000 0.152 111 0.141 0.006 0.000 0.147 112 0.156 0.006 0.000 0.162 113 0.157 0.006 0.000 0.163 114 0.136 0.006 0.000 0.142 115 0.157 0.006 0.000 0.164 116 0.156 0.006 0.000 0.163 117 0.139 0.006 0.000 0.145 118 0.154 0.006 0.000 0.160 119 0.155 0.006 0.000 0.161 120 0.148 0.006 0.000 0.154 121 0.152 0.006 0.000 0.159 122 0.146 0.006 0.000 0.153 123 0.139 0.006 0.000 0.145 124 0.144 0.006 0.000 0.151 125 0.147 0.006 0.000 0.154 126 0.142 0.006 0.000 0.148 127 0.142 0.006 0.000 0.148 128 0.142 0.006 0.000 0.149 129 0.148 0.006 0.000 0.155 130 0.139 0.006 0.000 0.146 131 0.150 0.006 0.000 0.157 132 0.148 0.006 0.000 0.154 133 0.156 0.006 0.000 0.162 134 0.145 0.006 0.000 0.152 135 0.137 0.006 0.000 0.144 136 0.156 0.006 0.000 0.162 137 0.144 0.006 0.000 0.150 138 0.157 0.006 0.000 0.163 139 0.157 0.006 0.000 0.163 140 0.147 0.006 0.000 0.153 141 0.149 0.006 0.000 0.155 142 0.141 0.006 0.000 0.148 143 0.141 0.006 0.000 0.148 144 0.145 0.006 0.000 0.151 145 0.139 0.006 0.000 0.146 146 0.137 0.006 0.000 0.144 147 0.143 0.006 0.000 0.149 148 0.139 0.006 0.000 0.146 149 0.154 0.006 0.000 0.161 150 0.138 0.006 0.000 0.144 151 0.157 0.006 0.000 0.163 152 0.155 0.006 0.000 0.161 153 0.147 0.006 0.000 0.153 154 0.148 0.006 0.000 0.154 155 0.148 0.006 0.000 0.155 156 0.139 0.006 0.000 0.145 157 0.143 0.006 0.000 0.149 158 0.144 0.006 0.000 0.151 159 0.144 0.006 0.000 0.150 160 0.143 0.006 0.000 0.149 161 0.139 0.006 0.000 0.145 162 0.146 0.006 0.000 0.152 163 0.141 0.006 0.000 0.147 164 0.141 0.006 0.000 0.148 165 0.138 0.006 0.000 0.145 166 0.158 0.006 0.000 0.164 167 0.158 0.006 0.000 0.164 168 0.143 0.006 0.000 0.150 169 0.145 0.006 0.000 0.151 170 0.144 0.006 0.000 0.151 171 0.145 0.006 0.000 0.151 172 0.157 0.006 0.000 0.163 173 0.138 0.006 0.000 0.144 174 0.151 0.006 0.000 0.157 175 0.152 0.006 0.000 0.158 176 0.150 0.006 0.000 0.156 177 0.152 0.006 0.000 0.159 178 0.141 0.006 0.000 0.147 179 0.157 0.006 0.000 0.164 180 0.146 0.006 0.000 0.152 181 0.143 0.006 0.000 0.150 182 0.148 0.006 0.000 0.155 183 0.143 0.006 0.000 0.150 184 0.157 0.006 0.000 0.164 185 0.151 0.006 0.000 0.157 186 0.140 0.006 0.000 0.146 187 0.144 0.006 0.000 0.150 188 0.139 0.006 0.000 0.145 189 0.139 0.006 0.000 0.145 190 0.155 0.006 0.000 0.162 191 0.149 0.006 0.000 0.156 192 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 124.50 254.60 9.60 388.71 total amount of memory used by VASP MPI-rank0 511512. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 52084. kBytes fftplans : 55596. kBytes grid : 256412. kBytes one-center: 1557. kBytes wavefun : 115863. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 7467.084 User time (sec): 6980.601 System time (sec): 486.483 Elapsed time (sec): 7487.076 Maximum memory used (kb): 798712. Average memory used (kb): N/A Minor page faults: 3781023 Major page faults: 0 Voluntary context switches: 6357