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 2023.04.18 11:31:10 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 = M6_101_0.02_D2_accurate_750_131_e5 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 = .FALSE. LSCALAPACK = .FALSE. RWIGS = 1.02 0.73 0.32 1.36 NPAR = 32 POTCAR: PAW_PBE S 06Sep2000 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Mg 13Apr2007 ----------------------------------------------------------------------------- | | | 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 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 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 ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- PAW_PBE S 06Sep2000 : energy of atom 1 EATOM= -276.8230 kinetic energy error for atom= 0.0006 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.0059 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0002 (will be added to EATOM!!) PAW_PBE Mg 13Apr2007 : energy of atom 4 EATOM= -23.0369 kinetic energy error for atom= 0.0000 (will be added to EATOM!!) POSCAR: M6_101_0.02_D2_accurate_750_131_e5 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 0.300 0.697 0.189- 11 1.48 15 1.50 33 1.50 13 1.50 2 0.800 0.303 0.189- 12 1.48 16 1.50 34 1.50 14 1.50 3 0.049 0.197 0.194- 37 1.48 49 1.50 9 1.50 43 1.50 4 0.549 0.803 0.194- 38 1.48 50 1.50 10 1.50 44 1.50 5 0.391 0.197 0.375- 39 1.48 51 1.50 35 1.50 45 1.50 6 0.891 0.803 0.375- 40 1.48 52 1.50 36 1.50 46 1.50 7 0.140 0.697 0.380- 41 1.48 53 1.50 31 1.50 47 1.50 8 0.640 0.303 0.380- 42 1.48 54 1.50 32 1.50 48 1.50 9 0.077 0.344 0.225- 3 1.50 10 0.577 0.656 0.225- 4 1.50 11 0.285 0.691 0.251- 1 1.48 12 0.785 0.309 0.251- 2 1.48 13 0.353 0.741 0.184- 1 1.50 14 0.853 0.259 0.184- 2 1.50 15 0.291 0.513 0.161- 1 1.50 16 0.791 0.487 0.161- 2 1.50 17 0.946 0.970 0.141- 89 0.98 93 0.99 186 2.05 18 0.446 0.030 0.141- 90 0.98 94 0.99 185 2.05 19 0.036 0.470 0.327- 91 0.98 95 0.99 192 2.05 20 0.536 0.530 0.327- 92 0.98 96 0.99 191 2.05 21 0.975 0.580 0.153- 99 0.98 97 0.99 186 2.06 22 0.475 0.420 0.153- 100 0.98 98 0.99 185 2.06 23 0.373 0.306 0.128- 101 0.98 104 0.98 185 2.08 24 0.873 0.694 0.128- 102 0.98 103 0.98 186 2.08 25 0.173 0.397 0.252- 107 0.99 109 1.00 189 2.12 26 0.673 0.603 0.252- 108 0.99 110 1.00 190 2.12 27 0.177 0.496 0.132- 113 0.99 111 0.99 187 2.06 28 0.677 0.504 0.132- 114 0.99 112 0.99 188 2.06 29 0.097 0.691 0.179- 115 0.98 173 0.99 187 2.05 30 0.597 0.309 0.179- 116 0.98 174 0.99 188 2.05 31 0.168 0.844 0.412- 7 1.50 32 0.668 0.156 0.412- 8 1.50 33 0.272 0.844 0.157- 1 1.50 34 0.772 0.156 0.157- 2 1.50 35 0.363 0.344 0.344- 5 1.50 36 0.863 0.656 0.344- 6 1.50 37 0.063 0.191 0.132- 3 1.48 38 0.563 0.809 0.132- 4 1.48 39 0.376 0.191 0.437- 5 1.48 40 0.876 0.809 0.437- 6 1.48 41 0.154 0.691 0.319- 7 1.48 42 0.654 0.309 0.319- 8 1.48 43 0.996 0.241 0.198- 3 1.50 44 0.496 0.759 0.198- 4 1.50 45 0.444 0.241 0.371- 5 1.50 46 0.944 0.759 0.371- 6 1.50 47 0.087 0.741 0.385- 7 1.50 48 0.587 0.259 0.385- 8 1.50 49 0.058 0.013 0.222- 3 1.50 50 0.558 0.987 0.222- 4 1.50 51 0.382 0.013 0.347- 5 1.50 52 0.882 0.987 0.347- 6 1.50 53 0.149 0.513 0.409- 7 1.50 54 0.649 0.487 0.409- 8 1.50 55 0.403 0.470 0.242- 119 0.98 121 0.99 185 2.05 56 0.903 0.530 0.242- 120 0.98 122 0.99 186 2.05 57 0.066 0.080 0.340- 129 0.98 123 0.99 192 2.06 58 0.566 0.920 0.340- 130 0.98 124 0.99 191 2.06 59 0.374 0.080 0.230- 131 0.98 125 0.99 185 2.06 60 0.874 0.920 0.230- 132 0.98 126 0.99 186 2.06 61 0.465 0.580 0.416- 133 0.98 127 0.99 191 2.06 62 0.965 0.420 0.416- 134 0.98 128 0.99 192 2.06 63 0.976 0.806 0.255- 135 0.98 142 0.98 186 2.08 64 0.476 0.194 0.255- 136 0.98 141 0.98 185 2.08 65 0.464 0.806 0.314- 137 0.98 106 0.98 191 2.08 66 0.964 0.194 0.314- 138 0.98 105 0.98 192 2.08 67 0.067 0.306 0.441- 139 0.98 184 0.98 192 2.08 68 0.567 0.694 0.441- 140 0.98 183 0.98 191 2.08 69 0.176 0.897 0.131- 143 0.99 149 1.00 187 2.12 70 0.676 0.103 0.131- 144 0.99 150 1.00 188 2.12 71 0.264 0.897 0.438- 145 0.99 151 1.00 72 0.764 0.103 0.438- 146 0.99 152 1.00 73 0.267 0.397 0.318- 147 0.99 153 1.00 189 2.12 74 0.767 0.603 0.318- 148 0.99 154 1.00 190 2.12 75 0.268 0.996 0.318- 161 0.99 155 0.99 189 2.06 76 0.768 0.004 0.318- 162 0.99 156 0.99 190 2.06 77 0.172 0.996 0.251- 163 0.99 157 0.99 189 2.06 78 0.672 0.004 0.251- 164 0.99 158 0.99 190 2.06 79 0.263 0.496 0.438- 165 0.99 159 0.99 80 0.763 0.504 0.438- 166 0.99 160 0.99 81 0.188 0.191 0.365- 167 0.98 177 0.99 189 2.05 82 0.688 0.809 0.365- 168 0.98 178 0.99 190 2.05 83 0.252 0.191 0.204- 169 0.98 117 0.99 189 2.05 84 0.752 0.809 0.204- 170 0.98 118 0.99 190 2.05 85 0.343 0.691 0.391- 171 0.98 175 0.99 86 0.843 0.309 0.391- 172 0.98 176 0.99 87 0.494 0.970 0.428- 179 0.98 181 0.99 191 2.05 88 0.994 0.030 0.428- 180 0.98 182 0.99 192 2.05 89 0.961 0.938 0.104- 17 0.98 90 0.461 0.062 0.104- 18 0.98 91 0.052 0.438 0.290- 19 0.98 92 0.552 0.562 0.290- 20 0.98 93 0.964 0.074 0.159- 17 0.99 94 0.464 0.926 0.159- 18 0.99 95 0.055 0.574 0.345- 19 0.99 96 0.555 0.426 0.345- 20 0.99 97 0.982 0.460 0.173- 21 0.99 98 0.482 0.540 0.173- 22 0.99 99 0.976 0.553 0.111- 21 0.98 100 0.476 0.447 0.111- 22 0.98 101 0.345 0.387 0.134- 23 0.98 102 0.845 0.613 0.134- 24 0.98 103 0.878 0.713 0.086- 24 0.98 104 0.378 0.287 0.086- 23 0.98 105 0.969 0.213 0.273- 66 0.98 106 0.469 0.787 0.273- 65 0.98 107 0.140 0.348 0.244- 25 0.99 108 0.640 0.652 0.244- 26 0.99 109 0.168 0.508 0.277- 25 1.00 110 0.668 0.492 0.277- 26 1.00 111 0.185 0.385 0.109- 27 0.99 112 0.685 0.615 0.109- 28 0.99 113 0.179 0.464 0.173- 27 0.99 114 0.679 0.536 0.173- 28 0.99 115 0.082 0.578 0.195- 29 0.98 116 0.582 0.422 0.195- 30 0.98 117 0.269 0.301 0.189- 83 0.99 118 0.769 0.699 0.189- 84 0.99 119 0.388 0.438 0.279- 55 0.98 120 0.888 0.562 0.279- 56 0.98 121 0.385 0.574 0.224- 55 0.99 122 0.885 0.426 0.224- 56 0.99 123 0.073 0.960 0.360- 57 0.99 124 0.573 0.040 0.360- 58 0.99 125 0.367 0.960 0.210- 59 0.99 126 0.867 0.040 0.210- 60 0.99 127 0.458 0.460 0.396- 61 0.99 128 0.958 0.540 0.396- 62 0.99 129 0.067 0.053 0.298- 57 0.98 130 0.567 0.947 0.298- 58 0.98 131 0.373 0.053 0.272- 59 0.98 132 0.873 0.947 0.272- 60 0.98 133 0.464 0.553 0.458- 61 0.98 134 0.964 0.447 0.458- 62 0.98 135 0.004 0.887 0.249- 63 0.98 136 0.504 0.113 0.249- 64 0.98 137 0.436 0.887 0.321- 65 0.98 138 0.936 0.113 0.321- 66 0.98 139 0.095 0.387 0.435- 67 0.98 140 0.595 0.613 0.435- 68 0.98 141 0.471 0.213 0.297- 64 0.98 142 0.971 0.787 0.297- 63 0.98 143 0.209 0.848 0.139- 69 0.99 144 0.709 0.152 0.139- 70 0.99 145 0.231 0.848 0.431- 71 0.99 146 0.731 0.152 0.431- 72 0.99 147 0.300 0.348 0.325- 73 0.99 148 0.800 0.652 0.325- 74 0.99 149 0.181 0.008 0.106- 69 1.00 150 0.681 0.992 0.106- 70 1.00 151 0.259 0.008 0.463- 71 1.00 152 0.759 0.992 0.463- 72 1.00 153 0.272 0.508 0.293- 73 1.00 154 0.772 0.492 0.293- 74 1.00 155 0.276 0.885 0.295- 75 0.99 156 0.776 0.115 0.295- 76 0.99 157 0.163 0.885 0.274- 77 0.99 158 0.663 0.115 0.274- 78 0.99 159 0.254 0.385 0.460- 79 0.99 160 0.754 0.615 0.460- 80 0.99 161 0.270 0.964 0.360- 75 0.99 162 0.770 0.036 0.360- 76 0.99 163 0.170 0.964 0.209- 77 0.99 164 0.670 0.036 0.209- 78 0.99 165 0.261 0.464 0.396- 79 0.99 166 0.761 0.536 0.396- 80 0.99 167 0.173 0.078 0.381- 81 0.98 168 0.673 0.922 0.381- 82 0.98 169 0.266 0.078 0.188- 83 0.98 170 0.766 0.922 0.188- 84 0.98 171 0.357 0.578 0.374- 85 0.98 172 0.857 0.422 0.374- 86 0.98 173 0.080 0.801 0.193- 29 0.99 174 0.580 0.199 0.193- 30 0.99 175 0.360 0.801 0.376- 85 0.99 176 0.860 0.199 0.376- 86 0.99 177 0.171 0.301 0.380- 81 0.99 178 0.671 0.699 0.380- 82 0.99 179 0.479 0.938 0.466- 87 0.98 180 0.979 0.062 0.466- 88 0.98 181 0.476 0.074 0.410- 87 0.99 182 0.976 0.926 0.410- 88 0.99 183 0.562 0.713 0.483- 68 0.98 184 0.062 0.287 0.483- 67 0.98 185 0.424 0.250 0.191- 55 2.05 18 2.05 59 2.06 22 2.06 64 2.08 23 2.08 186 0.924 0.750 0.191- 56 2.05 17 2.05 60 2.06 21 2.06 63 2.08 24 2.08 187 0.129 0.689 0.098- 29 2.05 27 2.06 69 2.12 188 0.629 0.311 0.098- 30 2.05 28 2.06 70 2.12 189 0.220 0.189 0.285- 81 2.05 83 2.05 75 2.06 77 2.06 73 2.12 25 2.12 190 0.720 0.811 0.285- 82 2.05 84 2.05 76 2.06 78 2.06 74 2.12 26 2.12 191 0.515 0.750 0.378- 20 2.05 87 2.05 61 2.06 58 2.06 68 2.08 65 2.08 192 0.015 0.250 0.378- 19 2.05 88 2.05 62 2.06 57 2.06 67 2.08 66 2.08 LATTYP: Found a simple orthorhombic cell. ALAT = 7.2104700000 B/A-ratio = 3.1898059350 C/A-ratio = 3.8278919405 Lattice vectors: A1 = ( 0.0000000000, 7.2104700000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 23.0000000000) A3 = ( 27.6009000000, 0.0000000000, 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 orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The static configuration has the point symmetry C_1 . The point group associated with its full space group is C_1h. Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 2 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . The point group associated with its full space group is C_1h. Subroutine INISYM returns: Found 2 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 4577.3556 direct lattice vectors reciprocal lattice vectors 27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000 0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261 position of ions in fractional coordinates (direct lattice) 0.300083170 0.696539730 0.188849390 0.800083170 0.303460270 0.188849390 0.048870110 0.196539730 0.193834550 0.548870110 0.803460270 0.193834550 0.390992260 0.196539730 0.375366590 0.890992260 0.803460270 0.375366590 0.139779210 0.696539730 0.380351740 0.639779210 0.303460270 0.380351740 0.076715470 0.344313830 0.225328930 0.576715470 0.655686170 0.225328930 0.285463010 0.691007200 0.250652160 0.785463010 0.308992800 0.250652160 0.353106320 0.740536770 0.184362820 0.853106320 0.259463230 0.184362820 0.291251460 0.512866160 0.160586110 0.791251460 0.487133840 0.160586110 0.945589400 0.970299910 0.140775770 0.445589400 0.029700090 0.140775770 0.036498490 0.470299910 0.327292960 0.536498490 0.529700090 0.327292960 0.975353740 0.579506630 0.153068780 0.475353740 0.420493370 0.153068780 0.372750590 0.305574420 0.127833940 0.872750590 0.694425580 0.127833940 0.172964680 0.396806260 0.251631890 0.672964680 0.603193740 0.251631890 0.176730390 0.495917770 0.131590540 0.676730390 0.504082230 0.131590540 0.096975490 0.691372550 0.178554380 0.596975490 0.308627450 0.178554380 0.167624560 0.844313830 0.411846120 0.667624560 0.155686170 0.411846120 0.272237820 0.844313830 0.157355010 0.772237820 0.155686170 0.157355010 0.363146910 0.344313830 0.343872200 0.863146910 0.655686170 0.343872200 0.063490270 0.191007200 0.132031780 0.563490270 0.808992800 0.132031780 0.376372100 0.191007200 0.437169360 0.876372100 0.808992800 0.437169360 0.154399360 0.691007200 0.318548970 0.654399360 0.308992800 0.318548970 0.995846960 0.240536770 0.198321120 0.495846960 0.759463230 0.198321120 0.444015410 0.240536770 0.370880010 0.944015410 0.759463230 0.370880010 0.086756050 0.740536770 0.384838310 0.586756050 0.259463230 0.384838310 0.057701820 0.012866160 0.222097820 0.557701820 0.987133840 0.222097820 0.382160550 0.012866160 0.347103310 0.882160550 0.987133840 0.347103310 0.148610910 0.512866160 0.408615020 0.648610910 0.487133840 0.408615020 0.403363880 0.470299910 0.241908170 0.903363880 0.529700090 0.241908170 0.066262830 0.079506630 0.339585970 0.566262830 0.920493370 0.339585970 0.373599540 0.079506630 0.229615160 0.873599540 0.920493370 0.229615160 0.464508630 0.579506630 0.416132350 0.964508630 0.420493370 0.416132350 0.976202690 0.805574420 0.254850000 0.476202690 0.194425580 0.254850000 0.463659680 0.805574420 0.314351130 0.963659680 0.194425580 0.314351130 0.067111780 0.305574420 0.441367190 0.567111780 0.694425580 0.441367190 0.175988610 0.896806260 0.131052050 0.675988610 0.103193740 0.131052050 0.263873770 0.896806260 0.438149080 0.763873770 0.103193740 0.438149080 0.266897700 0.396806260 0.317569240 0.766897700 0.603193740 0.317569240 0.267639480 0.995917770 0.318107730 0.767639480 0.004082230 0.318107730 0.172222890 0.995917770 0.251093400 0.672222890 0.004082230 0.251093400 0.263131980 0.495917770 0.437610590 0.763131980 0.504082230 0.437610590 0.187884580 0.191372550 0.365071570 0.687884580 0.808627450 0.365071570 0.251977790 0.191372550 0.204129560 0.751977790 0.808627450 0.204129560 0.342886880 0.691372550 0.390646760 0.842886880 0.308627450 0.390646760 0.494272970 0.970299910 0.428425360 0.994272970 0.029700090 0.428425360 0.961174170 0.938482860 0.103658180 0.461174170 0.061517140 0.103658180 0.052083260 0.438482860 0.290175370 0.552083260 0.561517140 0.290175370 0.963718260 0.073791300 0.158934200 0.463718260 0.926208700 0.158934200 0.054627350 0.573791300 0.345451400 0.554627350 0.426208700 0.345451400 0.981697020 0.460273620 0.173060210 0.481697020 0.539726380 0.173060210 0.976358470 0.553050180 0.111072490 0.476358470 0.446949820 0.111072490 0.344790940 0.387203800 0.134054520 0.844790940 0.612796200 0.134054520 0.877753000 0.713111990 0.086008870 0.377753000 0.286888010 0.086008870 0.968662090 0.213111990 0.272526060 0.468662090 0.786888010 0.272526060 0.139890080 0.347959990 0.244057050 0.639890080 0.652040010 0.244057050 0.167622370 0.507895190 0.276669680 0.667622370 0.492104810 0.276669680 0.185471160 0.384830180 0.108781890 0.685471160 0.615169820 0.108781890 0.178955450 0.463522040 0.173193540 0.678955450 0.536477960 0.173193540 0.082455570 0.578290870 0.194822840 0.582455570 0.421709130 0.194822840 0.269061200 0.301495220 0.189211560 0.769061200 0.698504780 0.189211560 0.387779110 0.438482860 0.279025760 0.887779110 0.561517140 0.279025760 0.385235030 0.573791300 0.223749730 0.885235030 0.426208700 0.223749730 0.072606110 0.960273620 0.359577410 0.572606110 0.039726380 0.359577410 0.367256260 0.960273620 0.209623730 0.867256260 0.039726380 0.209623730 0.458165350 0.460273620 0.396140920 0.958165350 0.539726380 0.396140920 0.067267570 0.053050180 0.297589690 0.567267570 0.946949820 0.297589690 0.372594810 0.053050180 0.271611450 0.872594810 0.946949820 0.271611450 0.463503900 0.553050180 0.458128640 0.963503900 0.446949820 0.458128640 0.004162340 0.887203800 0.248629410 0.504162340 0.112796200 0.248629410 0.435700030 0.887203800 0.320571720 0.935700030 0.112796200 0.320571720 0.095071430 0.387203800 0.435146610 0.595071430 0.612796200 0.435146610 0.471200280 0.213111990 0.296675070 0.971200280 0.786888010 0.296675070 0.209063200 0.847959990 0.138626890 0.709063200 0.152040010 0.138626890 0.230799170 0.847959990 0.430574240 0.730799170 0.152040010 0.430574240 0.299972300 0.347959990 0.325144090 0.799972300 0.652040010 0.325144090 0.181330910 0.007895190 0.106014260 0.681330910 0.992104810 0.106014260 0.258531470 0.007895190 0.463186870 0.758531470 0.992104810 0.463186870 0.272240000 0.507895190 0.292531460 0.772240000 0.492104810 0.292531460 0.276380250 0.884830180 0.295299080 0.776380250 0.115169820 0.295299080 0.163482130 0.884830180 0.273902050 0.663482130 0.115169820 0.273902050 0.254391220 0.384830180 0.460419240 0.754391220 0.615169820 0.460419240 0.269864540 0.963522040 0.359710730 0.769864540 0.036477960 0.359710730 0.169997830 0.963522040 0.209490400 0.669997830 0.036477960 0.209490400 0.260906920 0.463522040 0.396007600 0.760906920 0.536477960 0.396007600 0.173364660 0.078290870 0.381340030 0.673364660 0.921709130 0.381340030 0.266497710 0.078290870 0.187861100 0.766497710 0.921709130 0.187861100 0.357406800 0.578290870 0.374378290 0.857406800 0.421709130 0.374378290 0.079892090 0.801495220 0.193472370 0.579892090 0.198504780 0.193472370 0.359970290 0.801495220 0.375728760 0.859970290 0.198504780 0.375728760 0.170801180 0.301495220 0.379989570 0.670801180 0.698504780 0.379989570 0.478688200 0.938482860 0.465542950 0.978688200 0.061517140 0.465542950 0.476144120 0.073791300 0.410266930 0.976144120 0.926208700 0.410266930 0.562109370 0.713111990 0.483192260 0.062109370 0.286888010 0.483192260 0.424476640 0.250000000 0.191341970 0.924476640 0.750000000 0.191341970 0.129022100 0.688743170 0.098083370 0.629022100 0.311256830 0.098083370 0.219931190 0.188743170 0.284600570 0.719931190 0.811256830 0.284600570 0.515385730 0.750000000 0.377859160 0.015385730 0.250000000 0.377859160 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: 1 3 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.036230703 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046229072 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000 0.000000000 0.043478261 0.000000000 0.000000000 1.000000000 Length of vectors 0.036230703 0.046229072 0.043478261 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 0.000000 0.333333 0.000000 2.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.046229 0.000000 2.000000 -------------------------------------------------------------------------------------------------------- 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 = 1 max aug-charges IRDMAX= 31378 dimension x,y,z NGX = 250 NGY = 64 NGZ = 210 dimension x,y,z NGXF= 500 NGYF= 128 NGZF= 420 support grid NGXF= 500 NGYF= 128 NGZF= 420 ions per type = 8 80 96 8 NGX,Y,Z is equivalent to a cutoff of 15.06, 14.76, 15.18 a.u. NGXF,Y,Z is equivalent to a cutoff of 30.12, 29.51, 30.36 a.u. SYSTEM = M6_101_0.02_D2_accurate_750_131_e5 POSCAR = M6_101_0.02_D2_accurate_750_131_e5 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. 61.63 16.10 51.36*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 = F real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = 0.00000 0.00000 0.00000 0.00000 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= -0.174E-25a.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 = 32.07 16.00 1.00 24.30 Ionic Valenz ZVAL = 6.00 6.00 1.00 2.00 Atomic Wigner-Seitz radii RWIGS = 1.02 0.73 0.32 1.36 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. = 23.84 160.88 Fermi-wavevector in a.u.,A,eV,Ry = 0.849695 1.605691 9.823165 0.721982 Thomas-Fermi vector in A = 1.965556 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 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.05 -------------------------------------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 4577.36 direct lattice vectors reciprocal lattice vectors 27.600900000 0.000000000 0.000000000 0.036230703 0.000000000 0.000000000 0.000000000 7.210470000 0.000000000 0.000000000 0.138687215 0.000000000 0.000000000 0.000000000 23.000000000 0.000000000 0.000000000 0.043478261 length of vectors 27.600900000 7.210470000 23.000000000 0.036230703 0.138687215 0.043478261 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.333 0.00000000 0.04622907 0.00000000 0.667 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.333 0.00000000 0.33333333 0.00000000 0.667 position of ions in fractional coordinates (direct lattice) 0.30008317 0.69653973 0.18884939 0.80008317 0.30346027 0.18884939 0.04887011 0.19653973 0.19383455 0.54887011 0.80346027 0.19383455 0.39099226 0.19653973 0.37536659 0.89099226 0.80346027 0.37536659 0.13977921 0.69653973 0.38035174 0.63977921 0.30346027 0.38035174 0.07671547 0.34431383 0.22532893 0.57671547 0.65568617 0.22532893 0.28546301 0.69100720 0.25065216 0.78546301 0.30899280 0.25065216 0.35310632 0.74053677 0.18436282 0.85310632 0.25946323 0.18436282 0.29125146 0.51286616 0.16058611 0.79125146 0.48713384 0.16058611 0.94558940 0.97029991 0.14077577 0.44558940 0.02970009 0.14077577 0.03649849 0.47029991 0.32729296 0.53649849 0.52970009 0.32729296 0.97535374 0.57950663 0.15306878 0.47535374 0.42049337 0.15306878 0.37275059 0.30557442 0.12783394 0.87275059 0.69442558 0.12783394 0.17296468 0.39680626 0.25163189 0.67296468 0.60319374 0.25163189 0.17673039 0.49591777 0.13159054 0.67673039 0.50408223 0.13159054 0.09697549 0.69137255 0.17855438 0.59697549 0.30862745 0.17855438 0.16762456 0.84431383 0.41184612 0.66762456 0.15568617 0.41184612 0.27223782 0.84431383 0.15735501 0.77223782 0.15568617 0.15735501 0.36314691 0.34431383 0.34387220 0.86314691 0.65568617 0.34387220 0.06349027 0.19100720 0.13203178 0.56349027 0.80899280 0.13203178 0.37637210 0.19100720 0.43716936 0.87637210 0.80899280 0.43716936 0.15439936 0.69100720 0.31854897 0.65439936 0.30899280 0.31854897 0.99584696 0.24053677 0.19832112 0.49584696 0.75946323 0.19832112 0.44401541 0.24053677 0.37088001 0.94401541 0.75946323 0.37088001 0.08675605 0.74053677 0.38483831 0.58675605 0.25946323 0.38483831 0.05770182 0.01286616 0.22209782 0.55770182 0.98713384 0.22209782 0.38216055 0.01286616 0.34710331 0.88216055 0.98713384 0.34710331 0.14861091 0.51286616 0.40861502 0.64861091 0.48713384 0.40861502 0.40336388 0.47029991 0.24190817 0.90336388 0.52970009 0.24190817 0.06626283 0.07950663 0.33958597 0.56626283 0.92049337 0.33958597 0.37359954 0.07950663 0.22961516 0.87359954 0.92049337 0.22961516 0.46450863 0.57950663 0.41613235 0.96450863 0.42049337 0.41613235 0.97620269 0.80557442 0.25485000 0.47620269 0.19442558 0.25485000 0.46365968 0.80557442 0.31435113 0.96365968 0.19442558 0.31435113 0.06711178 0.30557442 0.44136719 0.56711178 0.69442558 0.44136719 0.17598861 0.89680626 0.13105205 0.67598861 0.10319374 0.13105205 0.26387377 0.89680626 0.43814908 0.76387377 0.10319374 0.43814908 0.26689770 0.39680626 0.31756924 0.76689770 0.60319374 0.31756924 0.26763948 0.99591777 0.31810773 0.76763948 0.00408223 0.31810773 0.17222289 0.99591777 0.25109340 0.67222289 0.00408223 0.25109340 0.26313198 0.49591777 0.43761059 0.76313198 0.50408223 0.43761059 0.18788458 0.19137255 0.36507157 0.68788458 0.80862745 0.36507157 0.25197779 0.19137255 0.20412956 0.75197779 0.80862745 0.20412956 0.34288688 0.69137255 0.39064676 0.84288688 0.30862745 0.39064676 0.49427297 0.97029991 0.42842536 0.99427297 0.02970009 0.42842536 0.96117417 0.93848286 0.10365818 0.46117417 0.06151714 0.10365818 0.05208326 0.43848286 0.29017537 0.55208326 0.56151714 0.29017537 0.96371826 0.07379130 0.15893420 0.46371826 0.92620870 0.15893420 0.05462735 0.57379130 0.34545140 0.55462735 0.42620870 0.34545140 0.98169702 0.46027362 0.17306021 0.48169702 0.53972638 0.17306021 0.97635847 0.55305018 0.11107249 0.47635847 0.44694982 0.11107249 0.34479094 0.38720380 0.13405452 0.84479094 0.61279620 0.13405452 0.87775300 0.71311199 0.08600887 0.37775300 0.28688801 0.08600887 0.96866209 0.21311199 0.27252606 0.46866209 0.78688801 0.27252606 0.13989008 0.34795999 0.24405705 0.63989008 0.65204001 0.24405705 0.16762237 0.50789519 0.27666968 0.66762237 0.49210481 0.27666968 0.18547116 0.38483018 0.10878189 0.68547116 0.61516982 0.10878189 0.17895545 0.46352204 0.17319354 0.67895545 0.53647796 0.17319354 0.08245557 0.57829087 0.19482284 0.58245557 0.42170913 0.19482284 0.26906120 0.30149522 0.18921156 0.76906120 0.69850478 0.18921156 0.38777911 0.43848286 0.27902576 0.88777911 0.56151714 0.27902576 0.38523503 0.57379130 0.22374973 0.88523503 0.42620870 0.22374973 0.07260611 0.96027362 0.35957741 0.57260611 0.03972638 0.35957741 0.36725626 0.96027362 0.20962373 0.86725626 0.03972638 0.20962373 0.45816535 0.46027362 0.39614092 0.95816535 0.53972638 0.39614092 0.06726757 0.05305018 0.29758969 0.56726757 0.94694982 0.29758969 0.37259481 0.05305018 0.27161145 0.87259481 0.94694982 0.27161145 0.46350390 0.55305018 0.45812864 0.96350390 0.44694982 0.45812864 0.00416234 0.88720380 0.24862941 0.50416234 0.11279620 0.24862941 0.43570003 0.88720380 0.32057172 0.93570003 0.11279620 0.32057172 0.09507143 0.38720380 0.43514661 0.59507143 0.61279620 0.43514661 0.47120028 0.21311199 0.29667507 0.97120028 0.78688801 0.29667507 0.20906320 0.84795999 0.13862689 0.70906320 0.15204001 0.13862689 0.23079917 0.84795999 0.43057424 0.73079917 0.15204001 0.43057424 0.29997230 0.34795999 0.32514409 0.79997230 0.65204001 0.32514409 0.18133091 0.00789519 0.10601426 0.68133091 0.99210481 0.10601426 0.25853147 0.00789519 0.46318687 0.75853147 0.99210481 0.46318687 0.27224000 0.50789519 0.29253146 0.77224000 0.49210481 0.29253146 0.27638025 0.88483018 0.29529908 0.77638025 0.11516982 0.29529908 0.16348213 0.88483018 0.27390205 0.66348213 0.11516982 0.27390205 0.25439122 0.38483018 0.46041924 0.75439122 0.61516982 0.46041924 0.26986454 0.96352204 0.35971073 0.76986454 0.03647796 0.35971073 0.16999783 0.96352204 0.20949040 0.66999783 0.03647796 0.20949040 0.26090692 0.46352204 0.39600760 0.76090692 0.53647796 0.39600760 0.17336466 0.07829087 0.38134003 0.67336466 0.92170913 0.38134003 0.26649771 0.07829087 0.18786110 0.76649771 0.92170913 0.18786110 0.35740680 0.57829087 0.37437829 0.85740680 0.42170913 0.37437829 0.07989209 0.80149522 0.19347237 0.57989209 0.19850478 0.19347237 0.35997029 0.80149522 0.37572876 0.85997029 0.19850478 0.37572876 0.17080118 0.30149522 0.37998957 0.67080118 0.69850478 0.37998957 0.47868820 0.93848286 0.46554295 0.97868820 0.06151714 0.46554295 0.47614412 0.07379130 0.41026693 0.97614412 0.92620870 0.41026693 0.56210937 0.71311199 0.48319226 0.06210937 0.28688801 0.48319226 0.42447664 0.25000000 0.19134197 0.92447664 0.75000000 0.19134197 0.12902210 0.68874317 0.09808337 0.62902210 0.31125683 0.09808337 0.21993119 0.18874317 0.28460057 0.71993119 0.81125683 0.28460057 0.51538573 0.75000000 0.37785916 0.01538573 0.25000000 0.37785916 position of ions in cartesian coordinates (Angst): 8.28256557 5.02237883 4.34353597 22.08301557 2.18809117 4.34353597 1.34885902 1.41714383 4.45819465 15.14930902 5.79332617 4.45819465 10.79173827 1.41714383 8.63343157 24.59218827 5.79332617 8.63343157 3.85803200 5.02237883 8.74809002 17.65848200 2.18809117 8.74809002 2.11741602 2.48266454 5.18256539 15.91786602 4.72780546 5.18256539 7.87903599 4.98248669 5.76499968 21.67948599 2.22798331 5.76499968 9.74605223 5.33961816 4.24034486 23.54650223 1.87085184 4.24034486 8.03880242 3.69800606 3.69348053 21.83925242 3.51246394 3.69348053 26.09911847 6.99631839 3.23784271 12.29866847 0.21415161 3.23784271 1.00739117 3.39108339 7.52773808 14.80784117 3.81938661 7.52773808 26.92064104 4.17851517 3.52058194 13.12019104 3.03195483 3.52058194 10.28825176 2.20333519 2.94018062 24.08870176 5.00713481 2.94018062 4.77398084 2.86115963 5.78753347 18.57443084 4.34931037 5.78753347 4.87791782 3.57580020 3.02658242 18.67836782 3.63466980 3.02658242 2.67661080 4.98512103 4.10675074 16.47706080 2.22534897 4.10675074 4.62658872 6.08789954 9.47246076 18.42703872 1.12257046 9.47246076 7.51400885 6.08789954 3.61916523 21.31445885 1.12257046 3.61916523 10.02318155 2.48266454 7.90906060 23.82363155 4.72780546 7.90906060 1.75238859 1.37725169 3.03673094 15.55283859 5.83321831 3.03673094 10.38820869 1.37725169 10.05489528 24.18865869 5.83321831 10.05489528 4.26156130 4.98248669 7.32662631 18.06201130 2.22798331 7.32662631 27.48627236 1.73438316 4.56138576 13.68582236 5.47608684 4.56138576 12.25522493 1.73438316 8.53024023 26.05567493 5.47608684 8.53024023 2.39454506 5.33961816 8.85128113 16.19499506 1.87085184 8.85128113 1.59262216 0.09277106 5.10824986 15.39307216 7.11769894 5.10824986 10.54797512 0.09277106 7.98337613 24.34842512 7.11769894 7.98337613 4.10179487 3.69800606 9.39814546 17.90224487 3.51246394 9.39814546 11.13320612 3.39108339 5.56388791 24.93365612 3.81938661 5.56388791 1.82891374 0.57328017 7.81047731 15.62936374 6.63718983 7.81047731 10.31168354 0.57328017 5.28114868 24.11213354 6.63718983 5.28114868 12.82085625 4.17851517 9.57104405 26.62130625 3.03195483 9.57104405 26.94407283 5.80857019 5.86155000 13.14362283 1.40189981 5.86155000 12.79742446 5.80857019 7.23007599 26.59787446 1.40189981 7.23007599 1.85234553 2.20333519 10.15144537 15.65279553 5.00713481 10.15144537 4.85744403 6.46639463 3.01419715 18.65789403 0.74407537 3.01419715 7.28315354 6.46639463 10.07742884 21.08360354 0.74407537 10.07742884 7.36661673 2.86115963 7.30409252 21.16706673 4.34931037 7.30409252 7.38709052 7.18103520 7.31647779 21.18754052 0.02943480 7.31647779 4.75350676 7.18103520 5.77514820 18.55395676 0.02943480 5.77514820 7.26267947 3.57580020 10.06504357 21.06312947 3.63466980 10.06504357 5.18578350 1.37988603 8.39664611 18.98623350 5.83058397 8.39664611 6.95481378 1.37988603 4.69497988 20.75526378 5.83058397 4.69497988 9.46398649 4.98512103 8.98487548 23.26443649 2.22534897 8.98487548 13.64237882 6.99631839 9.85378328 27.44282882 0.21415161 9.85378328 26.52927215 6.76690251 2.38413814 12.72882215 0.44356749 2.38413814 1.43754485 3.16166751 6.67403351 15.23799485 4.04880249 6.67403351 26.59949132 0.53206995 3.65548660 12.79904132 6.67840005 3.65548660 1.50776402 4.13730495 7.94538220 15.30821402 3.07316505 7.94538220 27.09572128 3.31878913 3.98038483 13.29527128 3.89168087 3.98038483 26.94837249 3.98775173 2.55466727 13.14792249 3.22271827 2.55466727 9.51654026 2.79192138 3.08325396 23.31699026 4.41854862 3.08325396 24.22677278 5.14187261 1.97820401 10.42632278 2.06859739 1.97820401 26.73594548 1.53663761 6.26809938 12.93549548 5.67383239 6.26809938 3.86109211 2.50895507 5.61331215 17.66154211 4.70151493 5.61331215 4.62652827 3.66216303 6.36340264 18.42697827 3.54830697 6.36340264 5.11917094 2.77480647 2.50198347 18.91962094 4.43566353 2.50198347 4.93933148 3.34221176 3.98345142 18.73978148 3.86825824 3.98345142 2.27584794 4.16974897 4.48092532 16.07629794 3.04072103 4.48092532 7.42633128 2.17392224 4.35186588 21.22678128 5.03654776 4.35186588 10.70305244 3.16166751 6.41759248 24.50350244 4.04880249 6.41759248 10.63283354 4.13730495 5.14624379 24.43328354 3.07316505 5.14624379 2.00399398 6.92402413 8.27028043 15.80444398 0.28644587 8.27028043 10.13660331 6.92402413 4.82134579 23.93705331 0.28644587 4.82134579 12.64577601 3.31878913 9.11124116 26.44622601 3.89168087 9.11124116 1.85664547 0.38251673 6.84456287 15.65709547 6.82795327 6.84456287 10.28395209 0.38251673 6.24706335 24.08440209 6.82795327 6.24706335 12.79312479 3.98775173 10.53695872 26.59357479 3.22271827 10.53695872 0.11488433 6.39715638 5.71847643 13.91533433 0.81331362 5.71847643 12.02571296 6.39715638 7.37314956 25.82616296 0.81331362 7.37314956 2.62405703 2.79192138 10.00837203 16.42450703 4.41854862 10.00837203 13.00555181 1.53663761 6.82352661 26.80600181 5.67383239 6.82352661 5.77033248 6.11419007 3.18841847 19.57078248 1.09627993 3.18841847 6.37026481 6.11419007 9.90320752 20.17071481 1.09627993 9.90320752 8.27950546 2.50895507 7.47831407 22.07995546 4.70151493 7.47831407 5.00489631 0.05692803 2.43832798 18.80534631 7.15354197 2.43832798 7.13570125 0.05692803 10.65329801 20.93615125 7.15354197 10.65329801 7.51406902 3.66216303 6.72822358 21.31451902 3.54830697 6.72822358 7.62834364 6.38004147 6.79187884 21.42879364 0.83042853 6.79187884 4.51225392 6.38004147 6.29974715 18.31270392 0.83042853 6.29974715 7.02142662 2.77480647 10.58964252 20.82187662 4.43566353 10.58964252 7.44850418 6.94744676 8.27334679 21.24895418 0.26302324 8.27334679 4.69209311 6.94744676 4.81827920 18.49254311 0.26302324 4.81827920 7.20126581 3.34221176 9.10817480 21.00171581 3.86825824 9.10817480 4.78502064 0.56451397 8.77082069 18.58547064 6.64595603 8.77082069 7.35557664 0.56451397 4.32080530 21.15602664 6.64595603 4.32080530 9.86474935 4.16974897 8.61070067 23.66519935 3.04072103 8.61070067 2.20509359 5.77915724 4.44986451 16.00554359 1.43131276 4.44986451 9.93550398 5.77915724 8.64176148 23.73595398 1.43131276 8.64176148 4.71426629 2.17392224 8.73976011 18.51471629 5.03654776 8.73976011 13.21222514 6.76690251 10.70748785 27.01267514 0.44356749 10.70748785 13.14200624 0.53206995 9.43613939 26.94245624 6.67840005 9.43613939 15.51472451 5.14187261 11.11342198 1.71427451 2.06859739 11.11342198 11.71593729 1.80261750 4.40086531 25.51638729 5.40785250 4.40086531 3.56112608 4.96616196 2.25591751 17.36157608 2.24430804 2.25591751 6.07029878 1.36092696 6.54581311 19.87074878 5.84954304 6.54581311 14.22511000 5.40785250 8.69076068 0.42466000 1.80261750 8.69076068 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 213421 k-point 2 : 0.0000 0.3333 0.0000 plane waves: 213592 maximum and minimum number of plane-waves per node : 213592 213421 maximum number of plane-waves: 213592 maximum index in each direction: IXMAX= 61 IYMAX= 16 IZMAX= 51 IXMIN= -61 IYMIN= -16 IZMIN= -51 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 250 WARNING: aliasing errors must be expected set NGY to 70 to avoid them NGZ is ok and might be reduce to 210 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 1200901. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 833894. kBytes fftplans : 42354. kBytes grid : 196816. kBytes one-center: 1557. kBytes wavefun : 96280. kBytes Broyden mixing: mesh for mixing (old mesh) NGX =123 NGY = 33 NGZ =103 (NGX =500 NGY =128 NGZ =420) gives a total of 418077 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 augmentation-charges 1168 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.107 Maximum number of real-space cells 2x 6x 2 Maximum number of reciprocal cells 4x 1x 4 --------------------------------------- Iteration 1( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) : 0.6792847E+04 (-0.3122278E+05) number of electron 640.0000000 magnetization augmentation part 640.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -156242.31719906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2181.33955010 PAW double counting = 30191.15140317 -29895.47280313 entropy T*S EENTRO = -0.04329230 eigenvalues EBANDS = -2043.01174129 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6792.84690939 eV energy without entropy = 6792.89020169 energy(sigma->0) = 6792.86855554 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2496 total energy-change (2. order) :-0.6615209E+04 (-0.6255490E+04) number of electron 640.0000000 magnetization augmentation part 640.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -156242.31719906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2181.33955010 PAW double counting = 30191.15140317 -29895.47280313 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8658.26445941 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 177.63748358 eV energy without entropy = 177.63748358 energy(sigma->0) = 177.63748358 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2176 total energy-change (2. order) :-0.1262208E+04 (-0.1256095E+04) number of electron 640.0000000 magnetization augmentation part 640.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -156242.31719906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2181.33955010 PAW double counting = 30191.15140317 -29895.47280313 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -9920.47252444 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1084.57058145 eV energy without entropy = -1084.57058145 energy(sigma->0) = -1084.57058145 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) :-0.3220108E+02 (-0.3207340E+02) number of electron 640.0000000 magnetization augmentation part 640.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -156242.31719906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2181.33955010 PAW double counting = 30191.15140317 -29895.47280313 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -9952.67360568 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1116.77166269 eV energy without entropy = -1116.77166269 energy(sigma->0) = -1116.77166269 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) :-0.7407760E+00 (-0.7390123E+00) number of electron 639.9999994 magnetization augmentation part 59.5419509 magnetization Broyden mixing: rms(total) = 0.12972E+02 rms(broyden)= 0.12972E+02 rms(prec ) = 0.13135E+02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -156242.31719906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2181.33955010 PAW double counting = 30191.15140317 -29895.47280313 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -9953.41438165 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -1117.51243867 eV energy without entropy = -1117.51243867 energy(sigma->0) = -1117.51243867 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.1175474E+03 (-0.4422860E+02) number of electron 639.9999993 magnetization augmentation part 49.1941732 magnetization Broyden mixing: rms(total) = 0.67100E+01 rms(broyden)= 0.67099E+01 rms(prec ) = 0.67376E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5005 1.5005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -157767.55152519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2270.11638750 PAW double counting = 44803.49623533 -44533.23004946 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -8373.99709366 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -999.96505357 eV energy without entropy = -999.96505357 energy(sigma->0) = -999.96505357 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) : 0.4767102E+01 (-0.2783412E+01) number of electron 639.9999993 magnetization augmentation part 48.4983334 magnetization Broyden mixing: rms(total) = 0.21476E+01 rms(broyden)= 0.21476E+01 rms(prec ) = 0.21770E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5337 1.0877 1.9798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158242.91128858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2288.01917115 PAW double counting = 62111.46872610 -61838.09409113 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7914.88146088 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -995.19795143 eV energy without entropy = -995.19795143 energy(sigma->0) = -995.19795143 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9638271E+00 (-0.3194865E+00) number of electron 639.9999992 magnetization augmentation part 48.1730716 magnetization Broyden mixing: rms(total) = 0.20148E+01 rms(broyden)= 0.20147E+01 rms(prec ) = 0.22230E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0817 1.9870 1.0952 0.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158475.99352779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2292.73501938 PAW double counting = 69025.34407508 -68750.64025783 entropy T*S EENTRO = -0.00599404 eigenvalues EBANDS = -7686.87443100 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -994.23412428 eV energy without entropy = -994.22813024 energy(sigma->0) = -994.23112726 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.9873151E+00 (-0.1499565E+00) number of electron 639.9999994 magnetization augmentation part 48.7076268 magnetization Broyden mixing: rms(total) = 0.78623E+00 rms(broyden)= 0.78598E+00 rms(prec ) = 0.84175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0047 2.0396 1.1259 0.7206 0.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158461.13817484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2292.34467772 PAW double counting = 69074.60475280 -68799.82786091 entropy T*S EENTRO = -0.08203567 eigenvalues EBANDS = -7700.34916019 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -993.24680919 eV energy without entropy = -993.16477352 energy(sigma->0) = -993.20579135 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.4777313E+00 (-0.1220633E+01) number of electron 639.9999994 magnetization augmentation part 48.9936947 magnetization Broyden mixing: rms(total) = 0.48207E+00 rms(broyden)= 0.48195E+00 rms(prec ) = 0.55277E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9694 2.1249 1.1819 1.0400 0.3567 0.1437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158492.39648670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2292.83509246 PAW double counting = 69421.61028037 -69146.96153983 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -7670.01287871 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -993.72454050 eV energy without entropy = -993.72454050 energy(sigma->0) = -993.72454050 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.5964941E+00 (-0.5855110E-01) number of electron 639.9999994 magnetization augmentation part 48.8751023 magnetization Broyden mixing: rms(total) = 0.35468E+00 rms(broyden)= 0.35467E+00 rms(prec ) = 0.42363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0397 2.2442 1.5653 0.8998 0.8886 0.4978 0.1423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158570.58381460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2294.66332964 PAW double counting = 69811.66571305 -69537.43454018 entropy T*S EENTRO = -0.00645642 eigenvalues EBANDS = -7592.63326977 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -993.12804637 eV energy without entropy = -993.12158995 energy(sigma->0) = -993.12481816 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2336 total energy-change (2. order) : 0.1540429E+00 (-0.4665647E-01) number of electron 639.9999992 magnetization augmentation part 48.1660045 magnetization Broyden mixing: rms(total) = 0.10999E+01 rms(broyden)= 0.10998E+01 rms(prec ) = 0.12800E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8943 2.2481 1.5643 0.9342 0.8575 0.4982 0.1423 0.0156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158653.21123580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2295.75936289 PAW double counting = 69916.60920160 -69642.53837540 entropy T*S EENTRO = -0.10421953 eigenvalues EBANDS = -7510.68972918 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.97400350 eV energy without entropy = -992.86978398 energy(sigma->0) = -992.92189374 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1105106E-01 (-0.7782178E-02) number of electron 639.9999992 magnetization augmentation part 48.1821267 magnetization Broyden mixing: rms(total) = 0.10800E+01 rms(broyden)= 0.10800E+01 rms(prec ) = 0.12565E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7878 2.2341 1.5849 0.9028 0.9028 0.4926 0.1423 0.0214 0.0214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158653.07122170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2295.76159475 PAW double counting = 69916.10421487 -69642.03261469 entropy T*S EENTRO = -0.10651833 eigenvalues EBANDS = -7510.81939924 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.96295244 eV energy without entropy = -992.85643410 energy(sigma->0) = -992.90969327 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2368 total energy-change (2. order) : 0.6828515E-02 (-0.1785602E-03) number of electron 639.9999992 magnetization augmentation part 48.1804399 magnetization Broyden mixing: rms(total) = 0.10687E+01 rms(broyden)= 0.10687E+01 rms(prec ) = 0.12452E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7517 2.1939 1.6546 0.9168 0.9168 0.4786 0.1423 0.2082 0.2082 0.0456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158653.68398779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2295.76251251 PAW double counting = 69887.94511249 -69613.88908033 entropy T*S EENTRO = -0.10777475 eigenvalues EBANDS = -7510.18389796 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.95612392 eV energy without entropy = -992.84834917 energy(sigma->0) = -992.90223655 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1662601E+00 (-0.2415873E-01) number of electron 639.9999992 magnetization augmentation part 48.4966019 magnetization Broyden mixing: rms(total) = 0.66377E+00 rms(broyden)= 0.66375E+00 rms(prec ) = 0.73642E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7469 1.9569 1.9569 0.8861 0.8861 0.6276 0.3601 0.3601 0.1424 0.2442 0.0482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158656.97832590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2295.63803450 PAW double counting = 69691.60391662 -69417.63763818 entropy T*S EENTRO = -0.09618093 eigenvalues EBANDS = -7506.52066190 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.78986387 eV energy without entropy = -992.69368294 energy(sigma->0) = -992.74177340 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.3483221E-01 (-0.2026009E-01) number of electron 639.9999993 magnetization augmentation part 48.6982434 magnetization Broyden mixing: rms(total) = 0.39674E+00 rms(broyden)= 0.39671E+00 rms(prec ) = 0.42675E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7980 2.0472 1.6000 1.2190 1.2190 0.9681 0.5108 0.5108 0.1424 0.2563 0.2563 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158677.22789672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2295.58770887 PAW double counting = 69339.61478556 -69065.85442852 entropy T*S EENTRO = -0.06860521 eigenvalues EBANDS = -7486.00758756 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.75503165 eV energy without entropy = -992.68642645 energy(sigma->0) = -992.72072905 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2240 total energy-change (2. order) : 0.9646009E-01 (-0.7292104E-02) number of electron 639.9999993 magnetization augmentation part 48.6752992 magnetization Broyden mixing: rms(total) = 0.38588E+00 rms(broyden)= 0.38587E+00 rms(prec ) = 0.41032E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8933 2.1993 1.9501 1.9501 1.2313 0.9456 0.7611 0.5161 0.4387 0.1424 0.2683 0.2683 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158706.00118082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2295.77234805 PAW double counting = 69234.19118281 -68960.55679319 entropy T*S EENTRO = -0.07211880 eigenvalues EBANDS = -7457.19300152 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.65857156 eV energy without entropy = -992.58645276 energy(sigma->0) = -992.62251216 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) :-0.5530547E-01 (-0.8622282E-01) number of electron 639.9999993 magnetization augmentation part 48.3499026 magnetization Broyden mixing: rms(total) = 0.91448E+00 rms(broyden)= 0.91442E+00 rms(prec ) = 0.10296E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8280 2.1748 1.8132 1.8132 1.2706 0.9700 0.9700 0.4273 0.4273 0.2689 0.2689 0.1424 0.1693 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158747.16433206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.00539300 PAW double counting = 69151.01486954 -68877.49364417 entropy T*S EENTRO = -0.12495913 eigenvalues EBANDS = -7416.15219612 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.71387704 eV energy without entropy = -992.58891790 energy(sigma->0) = -992.65139747 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) : 0.1087132E+00 (-0.6077641E-02) number of electron 639.9999993 magnetization augmentation part 48.6190979 magnetization Broyden mixing: rms(total) = 0.27448E+00 rms(broyden)= 0.27442E+00 rms(prec ) = 0.28437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7925 2.2738 1.8134 1.8134 1.2795 0.8666 0.8666 0.5103 0.4073 0.1424 0.2645 0.2645 0.2722 0.2722 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158746.93720428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2295.99989592 PAW double counting = 69188.43646418 -68914.88268260 entropy T*S EENTRO = -0.09230735 eigenvalues EBANDS = -7416.33032158 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.60516379 eV energy without entropy = -992.51285645 energy(sigma->0) = -992.55901012 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.5531367E-02 (-0.1682257E-02) number of electron 639.9999993 magnetization augmentation part 48.5707221 magnetization Broyden mixing: rms(total) = 0.32351E+00 rms(broyden)= 0.32351E+00 rms(prec ) = 0.35064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8345 2.4330 1.6660 1.4101 1.4101 1.0753 1.0753 0.8170 0.8170 0.4145 0.4145 0.2702 0.2702 0.1424 0.2545 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158748.15967527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2295.98975034 PAW double counting = 69236.98402496 -68963.39460315 entropy T*S EENTRO = -0.10523437 eigenvalues EBANDS = -7415.12594958 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.61069516 eV energy without entropy = -992.50546079 energy(sigma->0) = -992.55807797 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1627683E-01 (-0.2705943E-02) number of electron 639.9999993 magnetization augmentation part 48.6526223 magnetization Broyden mixing: rms(total) = 0.27073E+00 rms(broyden)= 0.27073E+00 rms(prec ) = 0.28116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8944 2.5996 1.9392 1.7140 1.7140 1.2972 0.9826 0.9826 0.6336 0.6336 0.4109 0.4109 0.2702 0.2702 0.1424 0.2609 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158761.01421851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.02779490 PAW double counting = 69306.31452643 -69032.65563498 entropy T*S EENTRO = -0.08431602 eigenvalues EBANDS = -7402.38356206 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.59441833 eV energy without entropy = -992.51010231 energy(sigma->0) = -992.55226032 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) : 0.7742803E-02 (-0.8830403E-02) number of electron 639.9999993 magnetization augmentation part 48.7149112 magnetization Broyden mixing: rms(total) = 0.20311E+00 rms(broyden)= 0.20309E+00 rms(prec ) = 0.21485E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8811 2.6623 2.0278 1.8401 1.8401 1.1966 0.8899 0.8899 0.7206 0.5589 0.5589 0.3997 0.3997 0.2703 0.2703 0.1424 0.2626 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158775.25910502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.03796797 PAW double counting = 69367.90321157 -69094.16065313 entropy T*S EENTRO = -0.06541050 eigenvalues EBANDS = -7388.24367832 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.58667553 eV energy without entropy = -992.52126503 energy(sigma->0) = -992.55397028 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.4721709E-02 (-0.5319901E-03) number of electron 639.9999993 magnetization augmentation part 48.7148581 magnetization Broyden mixing: rms(total) = 0.18027E+00 rms(broyden)= 0.18027E+00 rms(prec ) = 0.19187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9171 2.7458 2.1091 2.1091 1.9863 1.1491 0.8502 0.8502 0.8238 0.8238 0.6257 0.6257 0.4083 0.4083 0.2702 0.2702 0.1424 0.2616 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158780.80200001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.04873126 PAW double counting = 69406.03544684 -69132.24736703 entropy T*S EENTRO = -0.06596212 eigenvalues EBANDS = -7382.75179467 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.58195382 eV energy without entropy = -992.51599170 energy(sigma->0) = -992.54897276 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 24) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) : 0.4626756E-02 (-0.9868167E-03) number of electron 639.9999993 magnetization augmentation part 48.7141871 magnetization Broyden mixing: rms(total) = 0.15068E+00 rms(broyden)= 0.15068E+00 rms(prec ) = 0.16418E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0122 2.8697 2.8697 2.6925 2.1016 1.1224 1.0388 1.0388 0.9530 0.7334 0.7334 0.6370 0.6370 0.4059 0.4059 0.2702 0.2702 0.1424 0.2618 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158792.07719314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.08209936 PAW double counting = 69497.18526810 -69223.30516914 entropy T*S EENTRO = -0.06564194 eigenvalues EBANDS = -7371.59768221 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57732706 eV energy without entropy = -992.51168512 energy(sigma->0) = -992.54450609 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 25) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.1586226E-03 (-0.3249916E-02) number of electron 639.9999993 magnetization augmentation part 48.7313418 magnetization Broyden mixing: rms(total) = 0.12697E+00 rms(broyden)= 0.12697E+00 rms(prec ) = 0.14841E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0544 2.9003 2.9003 3.0233 2.4061 1.1712 1.1712 1.0689 1.0689 0.8178 0.8178 0.6339 0.6339 0.6695 0.4065 0.4065 0.2702 0.2702 0.1424 0.2617 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158811.36474238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.10590184 PAW double counting = 69633.34246839 -69359.29564694 entropy T*S EENTRO = -0.06128684 eigenvalues EBANDS = -7352.50517166 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57748569 eV energy without entropy = -992.51619885 energy(sigma->0) = -992.54684227 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 26) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) :-0.8350644E-03 (-0.3320240E-02) number of electron 639.9999994 magnetization augmentation part 48.6869535 magnetization Broyden mixing: rms(total) = 0.12924E+00 rms(broyden)= 0.12923E+00 rms(prec ) = 0.14056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0686 3.2415 3.0178 3.0178 2.4844 1.3321 1.3321 1.0756 1.0756 0.8373 0.7769 0.7769 0.6294 0.6294 0.2702 0.2702 0.1424 0.4070 0.4070 0.4066 0.2618 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158825.32887014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.13280444 PAW double counting = 69661.01050370 -69386.90197498 entropy T*S EENTRO = -0.07196614 eigenvalues EBANDS = -7338.61980953 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57832075 eV energy without entropy = -992.50635461 energy(sigma->0) = -992.54233768 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 27) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1855384E-02 (-0.8034776E-03) number of electron 639.9999993 magnetization augmentation part 48.6829726 magnetization Broyden mixing: rms(total) = 0.86676E-01 rms(broyden)= 0.86675E-01 rms(prec ) = 0.93846E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0883 4.2822 2.6680 2.6680 2.5895 1.3404 1.3404 1.1699 1.1699 0.9402 0.9402 0.6158 0.6158 0.6323 0.6323 0.5325 0.4067 0.4067 0.2702 0.2702 0.1424 0.2617 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158830.39630664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.14024775 PAW double counting = 69694.04721253 -69419.89761498 entropy T*S EENTRO = -0.07548110 eigenvalues EBANDS = -7333.59551484 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57646537 eV energy without entropy = -992.50098427 energy(sigma->0) = -992.53872482 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 28) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.4099142E-03 (-0.1748088E-03) number of electron 639.9999993 magnetization augmentation part 48.6692365 magnetization Broyden mixing: rms(total) = 0.63168E-01 rms(broyden)= 0.63167E-01 rms(prec ) = 0.67725E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1160 3.6879 2.8858 2.3939 2.3939 2.0293 2.0293 1.2619 1.2619 0.9037 0.9037 0.8933 0.7581 0.7581 0.6257 0.6257 0.4067 0.4067 0.4506 0.2702 0.2702 0.1424 0.2617 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158832.94580123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.14099834 PAW double counting = 69691.50911028 -69417.35646305 entropy T*S EENTRO = -0.07982157 eigenvalues EBANDS = -7331.04507013 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57605545 eV energy without entropy = -992.49623388 energy(sigma->0) = -992.53614466 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 29) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) : 0.1374411E-04 (-0.5419065E-03) number of electron 639.9999993 magnetization augmentation part 48.6675224 magnetization Broyden mixing: rms(total) = 0.13306E-01 rms(broyden)= 0.13286E-01 rms(prec ) = 0.14490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 5.3448 2.6326 2.6326 2.4830 1.7553 1.6468 1.6468 1.1546 1.1546 0.9345 0.9345 0.8051 0.6269 0.6269 0.7181 0.7181 0.4678 0.4067 0.4067 0.2702 0.2702 0.1424 0.2617 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158834.87755007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.13172558 PAW double counting = 69690.64349662 -69416.49021496 entropy T*S EENTRO = -0.08197153 eigenvalues EBANDS = -7329.10251925 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57604171 eV energy without entropy = -992.49407017 energy(sigma->0) = -992.53505594 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 30) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4968617E-03 (-0.4946531E-04) number of electron 639.9999993 magnetization augmentation part 48.6699558 magnetization Broyden mixing: rms(total) = 0.16622E-01 rms(broyden)= 0.16622E-01 rms(prec ) = 0.17803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2028 5.9368 2.6558 2.6558 2.5708 2.2337 1.5994 1.5994 1.2886 1.0397 0.9745 0.9745 0.8035 0.8035 0.6260 0.6260 0.7091 0.7091 0.2702 0.2702 0.1424 0.4067 0.4067 0.4587 0.2617 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158836.41816172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.13721473 PAW double counting = 69685.75452947 -69411.60804474 entropy T*S EENTRO = -0.08090924 eigenvalues EBANDS = -7327.56215899 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57653857 eV energy without entropy = -992.49562933 energy(sigma->0) = -992.53608395 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 31) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.4705907E-03 (-0.4447654E-04) number of electron 639.9999993 magnetization augmentation part 48.6621052 magnetization Broyden mixing: rms(total) = 0.19428E-01 rms(broyden)= 0.19427E-01 rms(prec ) = 0.22514E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1961 5.8078 2.6092 2.6092 2.5785 2.2882 1.5945 1.5945 1.5276 1.0498 1.0498 0.6261 0.6261 0.9201 0.9201 0.7281 0.7281 0.7869 0.7869 0.2702 0.2702 0.1424 0.4067 0.4067 0.4620 0.2617 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158837.84461581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.13842976 PAW double counting = 69687.37974471 -69413.23122329 entropy T*S EENTRO = -0.08336677 eigenvalues EBANDS = -7326.13696967 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57700916 eV energy without entropy = -992.49364239 energy(sigma->0) = -992.53532577 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 32) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) :-0.1726408E-03 (-0.4874037E-04) number of electron 639.9999993 magnetization augmentation part 48.6655918 magnetization Broyden mixing: rms(total) = 0.16827E-01 rms(broyden)= 0.16826E-01 rms(prec ) = 0.18823E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2393 6.4031 2.6691 2.6691 2.7518 2.3555 2.3555 1.5113 1.5113 1.1005 1.1005 0.8411 0.8411 0.8316 0.8316 0.6261 0.6261 0.7634 0.7019 0.7019 0.2702 0.2702 0.1424 0.4067 0.4067 0.4612 0.2617 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158838.10645808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.13853603 PAW double counting = 69685.56532590 -69411.41882939 entropy T*S EENTRO = -0.08254052 eigenvalues EBANDS = -7325.87420764 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57718180 eV energy without entropy = -992.49464128 energy(sigma->0) = -992.53591154 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 33) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1984 total energy-change (2. order) :-0.2946960E-03 (-0.4540881E-04) number of electron 639.9999993 magnetization augmentation part 48.6749563 magnetization Broyden mixing: rms(total) = 0.86557E-02 rms(broyden)= 0.86529E-02 rms(prec ) = 0.99411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2297 6.2717 2.8402 2.6716 2.6716 2.2852 2.2852 1.5516 1.5516 1.0922 1.0922 0.9545 0.9545 0.8927 0.7948 0.7948 0.6264 0.6264 0.7412 0.7412 0.7262 0.2702 0.2702 0.1424 0.4067 0.4067 0.4612 0.2617 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158838.91947698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.13749856 PAW double counting = 69680.05815261 -69405.91584283 entropy T*S EENTRO = -0.07974184 eigenvalues EBANDS = -7325.05905793 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57747650 eV energy without entropy = -992.49773465 energy(sigma->0) = -992.53760558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 34) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.9179628E-04 (-0.2479463E-05) number of electron 639.9999993 magnetization augmentation part 48.6730861 magnetization Broyden mixing: rms(total) = 0.63878E-02 rms(broyden)= 0.63877E-02 rms(prec ) = 0.70874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2286 6.2573 2.6422 2.6422 2.7052 2.4954 2.4954 1.4703 1.4703 1.4512 1.0911 1.0112 1.0112 0.9806 0.7770 0.7770 0.6264 0.6264 0.7215 0.7215 0.6937 0.6937 0.2702 0.2702 0.1424 0.4067 0.4067 0.4613 0.2617 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158839.22428783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.13964197 PAW double counting = 69679.63492613 -69405.49434619 entropy T*S EENTRO = -0.08018964 eigenvalues EBANDS = -7324.75430465 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57756829 eV energy without entropy = -992.49737865 energy(sigma->0) = -992.53747347 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 35) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1600 total energy-change (2. order) :-0.1359655E-03 (-0.8511870E-05) number of electron 639.9999993 magnetization augmentation part 48.6723362 magnetization Broyden mixing: rms(total) = 0.37996E-02 rms(broyden)= 0.37990E-02 rms(prec ) = 0.42743E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2560 6.2231 3.2502 3.2502 2.4829 2.4829 2.5420 1.4278 1.4278 1.4625 1.1211 1.1211 1.0387 0.9528 0.9528 0.7613 0.7613 0.6263 0.6263 0.7173 0.7173 0.7341 0.7341 0.1424 0.2702 0.2702 0.4067 0.4067 0.4612 0.2617 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158839.38818991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.13931196 PAW double counting = 69676.29833938 -69402.16155410 entropy T*S EENTRO = -0.08047735 eigenvalues EBANDS = -7324.58612615 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57770426 eV energy without entropy = -992.49722691 energy(sigma->0) = -992.53746558 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 36) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) :-0.1335545E-03 (-0.8378006E-05) number of electron 639.9999993 magnetization augmentation part 48.6701000 magnetization Broyden mixing: rms(total) = 0.27426E-02 rms(broyden)= 0.27416E-02 rms(prec ) = 0.30425E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2567 6.4082 3.1663 3.1663 2.3929 2.3929 2.2800 2.2800 1.4646 1.4646 1.1270 1.0330 1.0330 0.9719 0.9719 0.6263 0.6263 0.8289 0.8289 0.7523 0.7523 0.7079 0.7066 0.7066 0.4067 0.4067 0.2702 0.2702 0.1424 0.4612 0.2617 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158839.68019260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.14066024 PAW double counting = 69672.65759215 -69398.52485376 entropy T*S EENTRO = -0.08099869 eigenvalues EBANDS = -7324.29103706 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57783781 eV energy without entropy = -992.49683912 energy(sigma->0) = -992.53733847 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 37) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.6415990E-04 (-0.8170161E-06) number of electron 639.9999993 magnetization augmentation part 48.6710381 magnetization Broyden mixing: rms(total) = 0.12308E-02 rms(broyden)= 0.12307E-02 rms(prec ) = 0.13805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2996 6.7729 3.5415 3.5415 2.4627 2.4627 2.4210 2.4210 1.4915 1.4915 1.0702 1.0702 1.1304 1.1304 1.0265 0.8619 0.8619 0.6263 0.6263 0.7339 0.7339 0.6961 0.6961 0.7250 0.7250 0.2702 0.2702 0.1424 0.4067 0.4067 0.4612 0.2617 0.0481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158839.82708504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.14036777 PAW double counting = 69673.63980801 -69399.50656950 entropy T*S EENTRO = -0.08075208 eigenvalues EBANDS = -7324.14466305 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57790197 eV energy without entropy = -992.49714990 energy(sigma->0) = -992.53752593 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 38) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.6202830E-04 (-0.1852200E-06) number of electron 639.9999993 magnetization augmentation part 48.6707493 magnetization Broyden mixing: rms(total) = 0.79278E-03 rms(broyden)= 0.79276E-03 rms(prec ) = 0.88011E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3118 6.7795 4.2142 3.5350 2.5863 2.5863 2.5476 1.7450 1.7450 1.5457 1.2092 1.2092 1.1246 1.0176 1.0176 0.8857 0.8857 0.6263 0.6263 0.7744 0.7744 0.7228 0.7228 0.7633 0.6891 0.6891 0.2702 0.2702 0.1424 0.0481 0.4067 0.4067 0.2617 0.4612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158840.02142054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.14077629 PAW double counting = 69673.40755029 -69399.27451127 entropy T*S EENTRO = -0.08082762 eigenvalues EBANDS = -7323.95052307 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57796400 eV energy without entropy = -992.49713638 energy(sigma->0) = -992.53755019 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 39) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.3442892E-04 (-0.3273180E-06) number of electron 639.9999993 magnetization augmentation part 48.6705791 magnetization Broyden mixing: rms(total) = 0.33151E-03 rms(broyden)= 0.33133E-03 rms(prec ) = 0.37729E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3371 6.5692 5.4756 3.0944 2.6417 2.6417 2.5502 1.8263 1.8263 1.3959 1.3959 1.2280 1.2280 1.0876 1.0876 0.9373 0.9373 0.6263 0.6263 0.7718 0.7718 0.7723 0.7723 0.7587 0.7587 0.7069 0.7069 0.2702 0.2702 0.1424 0.0481 0.4067 0.4067 0.2617 0.4612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158840.07240574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.14107799 PAW double counting = 69672.88715823 -69398.75449621 entropy T*S EENTRO = -0.08085408 eigenvalues EBANDS = -7323.89947053 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57799843 eV energy without entropy = -992.49714435 energy(sigma->0) = -992.53757139 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 40) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1376 total energy-change (2. order) :-0.2765260E-04 (-0.1243132E-06) number of electron 639.9999993 magnetization augmentation part 48.6707651 magnetization Broyden mixing: rms(total) = 0.73883E-03 rms(broyden)= 0.73876E-03 rms(prec ) = 0.78788E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4147 6.8926 6.8926 3.6678 2.7481 2.7481 2.4783 2.0321 1.7417 1.7417 1.3274 1.3274 1.4283 1.1486 0.9959 0.9959 0.6263 0.6263 0.8985 0.8985 0.7724 0.7724 0.7786 0.7786 0.7188 0.7188 0.7460 0.7460 0.2702 0.2702 0.1424 0.0481 0.4067 0.4067 0.2617 0.4612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158840.09078812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.14088134 PAW double counting = 69672.48258951 -69398.35034852 entropy T*S EENTRO = -0.08079625 eigenvalues EBANDS = -7323.88055596 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57802608 eV energy without entropy = -992.49722983 energy(sigma->0) = -992.53762796 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 41) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) :-0.1866879E-04 (-0.2048672E-06) number of electron 639.9999993 magnetization augmentation part 48.6700263 magnetization Broyden mixing: rms(total) = 0.15678E-02 rms(broyden)= 0.15677E-02 rms(prec ) = 0.18045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4296 7.3326 7.3326 3.4385 2.7597 2.7597 2.5077 1.8009 1.8009 1.7969 1.7969 1.3497 1.3497 0.9900 0.9900 1.0914 1.0225 1.0225 0.6263 0.6263 0.7705 0.7705 0.7204 0.7204 0.8051 0.8051 0.7366 0.7366 0.7395 0.2702 0.2702 0.1424 0.0481 0.4067 0.4067 0.2617 0.4612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158840.12312571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.14079830 PAW double counting = 69671.93895021 -69397.80728604 entropy T*S EENTRO = -0.08101444 eigenvalues EBANDS = -7323.84735898 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57804475 eV energy without entropy = -992.49703031 energy(sigma->0) = -992.53753753 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 42) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1440 total energy-change (2. order) :-0.5339680E-05 ( 0.1002084E-06) number of electron 639.9999993 magnetization augmentation part 48.6700263 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 345.05611764 Ewald energy TEWEN = 124068.57741429 -Hartree energ DENC = -158840.11791952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 2296.14072290 PAW double counting = 69671.82580561 -69397.69431149 entropy T*S EENTRO = -0.08092852 eigenvalues EBANDS = -7323.85241098 atomic energy EATOM = 38187.56745997 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -992.57805009 eV energy without entropy = -992.49712157 energy(sigma->0) = -992.53758583 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9698 0.7215 0.5201 1.0714 (the norm of the test charge is 1.0000) 1 -98.0374 2 -98.0374 3 -98.7911 4 -98.7911 5 -97.3686 6 -97.3686 7 -97.3336 8 -97.3336 9 -78.5886 10 -78.5886 11 -77.5890 12 -77.5890 13 -77.5262 14 -77.5262 15 -77.7400 16 -77.7400 17 -79.6991 18 -79.6991 19 -77.9384 20 -77.9384 21 -79.6808 22 -79.6808 23 -79.5428 24 -79.5428 25 -78.8725 26 -78.8725 27 -80.8516 28 -80.8516 29 -80.0621 30 -80.0621 31 -76.6711 32 -76.6711 33 -77.8246 34 -77.8246 35 -77.2301 36 -77.2301 37 -78.0247 38 -78.0247 39 -76.3945 40 -76.3945 41 -77.4015 42 -77.4015 43 -78.6247 44 -78.6247 45 -77.4958 46 -77.4958 47 -76.9718 48 -76.9718 49 -78.5668 50 -78.5668 51 -77.2903 52 -77.2903 53 -76.9329 54 -76.9329 55 -77.9875 56 -77.9875 57 -77.7769 58 -77.7769 59 -77.8788 60 -77.8788 61 -78.3318 62 -78.3318 63 -78.3737 64 -78.3737 65 -78.0157 66 -78.0157 67 -78.6165 68 -78.6165 69 -81.2421 70 -81.2421 71 -76.6423 72 -76.6423 73 -77.7674 74 -77.7674 75 -77.3176 76 -77.3176 77 -78.4629 78 -78.4629 79 -76.6760 80 -76.6760 81 -77.5282 82 -77.5282 83 -78.5458 84 -78.5458 85 -76.3729 86 -76.3729 87 -78.5863 88 -78.5863 89 -43.8262 90 -43.8262 91 -41.6932 92 -41.6932 93 -42.7816 94 -42.7816 95 -41.2009 96 -41.2009 97 -42.6955 98 -42.6955 99 -43.7792 100 -43.7792 101 -42.6778 102 -42.6778 103 -43.6818 104 -43.6818 105 -41.7436 106 -41.7436 107 -42.2630 108 -42.2630 109 -41.7921 110 -41.7921 111 -44.6531 112 -44.6531 113 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5.5234 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 43.110 49.516 0.001 -0.005 -0.006 0.001 -0.006 -0.007 49.516 56.875 0.001 -0.005 -0.006 0.002 -0.007 -0.009 0.001 0.001 8.790 0.000 -0.000 11.906 0.000 -0.000 -0.005 -0.005 0.000 8.791 -0.000 0.000 11.907 -0.001 -0.006 -0.006 -0.000 -0.000 8.788 -0.000 -0.001 11.904 0.001 0.002 11.906 0.000 -0.000 16.146 0.000 -0.000 -0.006 -0.007 0.000 11.907 -0.001 0.000 16.147 -0.001 -0.007 -0.009 -0.000 -0.001 11.904 -0.000 -0.001 16.143 total augmentation occupancy for first ion, spin component: 1 57.254 -45.620 -0.112 0.449 -0.110 0.073 -0.313 0.032 -45.620 37.264 0.088 -0.353 0.094 -0.058 0.250 -0.024 -0.112 0.088 9.951 0.035 -0.031 -5.044 -0.021 0.020 0.449 -0.353 0.035 10.334 -0.147 -0.021 -5.274 0.090 -0.110 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135819.46639138180.01149************ -0.00000 0.00000 -520.27082 Hartree147243.38201147958.15654************ -0.00000 -0.00000 -120.64645 E(xc) -2945.95311 -2935.31602 -2936.72786 0.00000 0.00000 -2.43128 Local ************************278124.78699 0.00000 0.00000 504.07134 n-local -1706.28627 -1698.79262 -1683.92810 0.00000 0.00000 -0.68758 augment 447.98131 417.82738 409.57265 0.00000 -0.00000 8.72604 Kinetic 12607.88976 12145.00029 12027.67559 0.00000 -0.00000 126.98315 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 vdW -13.57527 -12.78082 -10.02789 0.00000 0.00000 -0.16825 ------------------------------------------------------------------------------------- Total -0.28373 -5.25607 -16.95550 0.00000 0.00000 -4.42385 in kB -0.09931 -1.83974 -5.93481 0.00000 0.00000 -1.54845 external pressure = -2.62 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 750.00 volume of cell : 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-0.007768 9.86475 4.16975 8.61070 0.091179 0.104945 0.068379 23.66520 3.04072 8.61070 0.091179 -0.104945 0.068379 2.20509 5.77916 4.44986 -0.215982 0.540919 0.278975 16.00554 1.43131 4.44986 -0.215982 -0.540919 0.278975 9.93550 5.77916 8.64176 0.023650 -0.123071 0.058086 23.73595 1.43131 8.64176 0.023650 0.123071 0.058086 4.71427 2.17392 8.73976 -0.042032 0.230045 0.121363 18.51472 5.03655 8.73976 -0.042032 -0.230045 0.121363 13.21223 6.76690 10.70749 -0.011805 0.434284 -0.682355 27.01268 0.44357 10.70749 -0.011805 -0.434284 -0.682355 13.14201 0.53207 9.43614 -0.311199 0.321152 -0.076774 26.94246 6.67840 9.43614 -0.311199 -0.321152 -0.076774 15.51472 5.14187 11.11342 0.330767 -0.149508 -0.671990 1.71427 2.06860 11.11342 0.330767 0.149508 -0.671990 11.71594 1.80262 4.40087 -0.434296 0.004310 1.099978 25.51639 5.40785 4.40087 -0.434296 -0.004310 1.099978 3.56113 4.96616 2.25592 0.426318 -0.015539 2.022723 17.36158 2.24431 2.25592 0.426318 0.015539 2.022723 6.07030 1.36093 6.54581 0.388290 -0.046871 0.751533 19.87075 5.84954 6.54581 0.388290 0.046871 0.751533 14.22511 5.40785 8.69076 0.065615 -0.034472 -0.395597 0.42466 1.80262 8.69076 0.065615 0.034472 -0.395597 ----------------------------------------------------------------------------------- total drift: -0.004386 0.000000 0.002273 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -1001.7175111073 eV energy without entropy= -1001.6365825831 energy(sigma->0) = -1001.67704685 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 1) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 1824 total energy-change (2. order) : 0.7747875E+01 (-0.9725896E+02) number of electron 640.0000020 magnetization augmentation part 49.0661697 magnetization free energy = -0.984830169884E+03 energy without entropy= -0.984830169593E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2272 total energy-change (2. order) :-0.4385057E+01 (-0.3947549E+01) number of electron 640.0000019 magnetization augmentation part 48.2751052 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7546 0.7546 free energy = -0.989215226823E+03 energy without entropy= -0.989215220577E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 3) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2560 total energy-change (2. order) :-0.3517306E+01 (-0.1604721E+01) number of electron 640.0000021 magnetization augmentation part 49.1893130 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6555 0.8151 0.4958 free energy = -0.992732532766E+03 energy without entropy= -0.992732532766E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 4) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2400 total energy-change (2. order) : 0.3556863E+01 (-0.6975653E+00) number of electron 640.0000021 magnetization augmentation part 48.9293229 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9893 0.6023 1.1828 1.1828 free energy = -0.989175670111E+03 energy without entropy= -0.989175670111E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 5) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.2112129E+01 (-0.8564818E+00) number of electron 640.0000020 magnetization augmentation part 48.7641888 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0898 1.4383 1.4383 0.6734 0.8092 free energy = -0.987063541101E+03 energy without entropy= -0.987063072212E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 6) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2144 total energy-change (2. order) :-0.7499730E+00 (-0.8978567E-01) number of electron 640.0000019 magnetization augmentation part 48.0723646 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9264 1.4799 1.4799 0.7241 0.7241 0.2241 free energy = -0.987813514144E+03 energy without entropy= -0.987718565020E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 7) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2464 total energy-change (2. order) : 0.8970439E+00 (-0.6434830E+00) number of electron 640.0000020 magnetization augmentation part 48.7965032 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0585 2.4364 1.1084 0.9982 0.9982 0.6263 0.1833 free energy = -0.986916470223E+03 energy without entropy= -0.986915554754E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 8) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2080 total energy-change (2. order) :-0.2717018E-01 (-0.2287415E-01) number of electron 640.0000020 magnetization augmentation part 48.8002109 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0722 2.4805 1.1355 1.1355 0.9377 0.9377 0.6888 0.1897 free energy = -0.986943640401E+03 energy without entropy= -0.986943601097E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 9) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) : 0.2805313E-01 (-0.5043540E-02) number of electron 640.0000020 magnetization augmentation part 48.7908953 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0685 2.5848 1.2519 1.2519 0.8750 0.8750 0.8931 0.6277 0.1889 free energy = -0.986915587276E+03 energy without entropy= -0.986915549669E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 10) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1646768E-01 (-0.1927735E-02) number of electron 640.0000020 magnetization augmentation part 48.7901596 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0785 2.5252 1.2786 1.2786 1.0091 1.0091 0.8760 0.8760 0.6644 0.1890 free energy = -0.986899119596E+03 energy without entropy= -0.986899025866E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 11) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2208 total energy-change (2. order) : 0.3543230E-01 (-0.1687983E-03) number of electron 640.0000020 magnetization augmentation part 48.7860448 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2007 2.2794 2.2794 1.3339 1.3339 1.2884 0.9022 0.9022 0.6518 0.8468 0.1890 free energy = -0.986863687294E+03 energy without entropy= -0.986863141746E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 12) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2432 total energy-change (2. order) : 0.5752626E-01 (-0.1787424E-02) number of electron 640.0000020 magnetization augmentation part 48.6138709 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0980 2.2432 2.2432 1.5144 1.1976 1.1976 1.0692 0.8527 0.8527 0.6444 0.1890 0.0745 free energy = -0.986806161032E+03 energy without entropy= -0.986735570081E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 13) --------------------------------------- -------------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1611721E-01 (-0.5650911E-02) number of electron 640.0000020 magnetization augmentation part 48.7158267 magnetization eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0169 2.1817 2.1817 1.4201 1.2549 1.2549 0.9766 0.8927 0.8927 0.6476 0.1890 0.1552 0.1552 free energy = -0.986790043821E+03 energy without entropy= -0.986749222829E+03 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 14) ---------------------------------------