./iterations/neb0_image06_iter22_OUTCAR.out output for 745: 733-->741: H2O near HO-Si on SiO2 surface --> H-OSi + OH-Si on SiO2 surface (TSS)
Status: runningvasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.01 02:46:03 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title 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 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.303 0.088 0.609- 55 1.62 45 1.63 35 1.64 78 1.64 4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 0.349 0.538- 43 1.64 35 1.66 39 1.66 41 1.68 8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.323 0.597 0.618- 39 1.62 99 1.62 94 1.63 51 1.64 11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.085 0.876 0.464- 53 1.62 33 1.62 88 1.63 59 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.839 0.539- 57 1.62 51 1.62 55 1.62 59 1.63 15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.814 0.122 0.617- 66 1.64 47 1.65 76 1.65 86 1.66 18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.835 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.813 0.655 0.652- 97 1.65 92 1.66 82 1.68 62 1.69 25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.838 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.964 0.387 0.651- 98 1.63 70 1.63 62 1.67 47 1.67 30 0.543 0.220 0.652- 95 1.63 78 1.64 96 1.67 76 1.70 31 0.575 0.518 0.716- 100 1.64 95 1.72 92 1.73 101 1.85 94 2.11 32 0.068 0.017 0.103- 102 1.00 11 1.61 33 0.078 0.031 0.439- 12 1.62 1 1.63 34 0.298 0.243 0.268- 2 1.63 6 1.63 35 0.303 0.188 0.552- 3 1.64 7 1.66 36 0.151 0.271 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.358 0.442 0.597- 10 1.62 7 1.66 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.68 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.60 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.67 48 0.047 0.522 0.110- 104 1.00 4 1.61 49 0.067 0.529 0.431- 5 1.63 8 1.63 50 0.305 0.744 0.268- 9 1.63 13 1.63 51 0.377 0.688 0.563- 14 1.62 10 1.64 52 0.162 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.780 0.412- 12 1.62 8 1.62 54 0.418 0.994 0.268- 2 1.63 13 1.63 55 0.375 0.944 0.592- 14 1.62 3 1.62 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.62 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.184 0.865 0.520- 12 1.63 14 1.63 60 0.273 0.579 0.358- 8 1.63 9 1.63 61 0.025 0.644 0.327- 23 1.62 8 1.62 62 0.926 0.540 0.679- 29 1.67 24 1.69 63 0.554 0.990 0.105- 106 1.00 25 1.61 64 0.572 0.082 0.442- 26 1.62 15 1.63 65 0.814 0.197 0.257- 16 1.62 20 1.62 66 0.784 0.200 0.556- 21 1.64 17 1.64 67 0.647 0.239 0.108- 107 0.97 18 1.67 68 0.655 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.920 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.943 0.328 0.487- 21 1.58 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.436 0.514- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.667 0.098 0.651- 17 1.65 30 1.70 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.393 0.148 0.662- 30 1.64 3 1.64 79 0.551 0.491 0.106- 108 1.00 18 1.61 80 0.584 0.581 0.438- 19 1.62 22 1.62 81 0.823 0.698 0.252- 23 1.62 27 1.63 82 0.833 0.718 0.586- 28 1.65 24 1.68 83 0.651 0.738 0.108- 109 0.97 25 1.66 84 0.645 0.833 0.411- 26 1.62 22 1.62 85 0.886 0.947 0.282- 16 1.62 27 1.63 86 0.886 0.978 0.594- 17 1.66 28 1.71 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.68 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.661 0.579 0.656- 24 1.66 31 1.73 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.403 0.614 0.679- 117 1.04 10 1.63 31 2.11 95 0.557 0.350 0.695- 30 1.63 31 1.72 96 0.542 0.270 0.584- 110 0.99 30 1.67 97 0.830 0.780 0.699- 112 0.97 24 1.65 98 0.121 0.366 0.673- 113 0.98 29 1.63 99 0.166 0.646 0.626- 114 0.97 10 1.62 100 0.692 0.482 0.765- 115 0.96 31 1.64 101 0.470 0.610 0.770- 116 0.97 31 1.85 102 0.100 0.114 0.108- 32 1.00 103 0.196 0.300 0.073- 36 0.97 104 0.092 0.614 0.110- 48 1.00 105 0.206 0.790 0.071- 52 0.97 106 0.589 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.589 0.586 0.109- 79 1.00 109 0.691 0.764 0.071- 83 0.97 110 0.615 0.228 0.560- 96 0.99 111 0.081 0.015 0.619- 45 0.98 112 0.768 0.858 0.695- 97 0.97 113 0.148 0.269 0.675- 98 0.98 114 0.116 0.614 0.659- 99 0.97 115 0.780 0.525 0.768- 100 0.96 116 0.505 0.602 0.809- 101 0.97 117 0.383 0.655 0.718- 94 1.04 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.124541830 0.129961410 0.386084840 0.370210980 0.123859960 0.307220580 0.302837230 0.088265770 0.608846510 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.343513850 0.349142650 0.537657880 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.323368250 0.596959910 0.617745240 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342823840 0.839469880 0.539105730 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.813554480 0.121830720 0.616810230 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834796760 0.353268700 0.536134070 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.812512450 0.654887630 0.651808080 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.838046670 0.856147010 0.544929980 0.964459710 0.387396590 0.650850040 0.542847760 0.220113580 0.651594010 0.575460500 0.517887310 0.716206650 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.302934100 0.187716360 0.552413270 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.357515030 0.442245800 0.596709520 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195601630 0.406907640 0.513977900 0.263719420 0.072158670 0.356370560 0.150897860 0.072011710 0.637321350 0.010392970 0.146599630 0.336202620 0.896476630 0.230767920 0.658178880 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.377133140 0.687825930 0.563462530 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374559330 0.943705880 0.591541000 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183942180 0.865122210 0.519626540 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.925735630 0.539879600 0.678797060 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.783565910 0.200214640 0.555955430 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919786510 0.428826130 0.585932950 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.702775250 0.436282680 0.514379620 0.755190000 0.099409530 0.359906590 0.667380100 0.097691560 0.651085070 0.504645980 0.187864810 0.338000330 0.393394520 0.148071390 0.662436840 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.832973700 0.718056860 0.585742800 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.886212150 0.978480860 0.593533270 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.690149450 0.907367990 0.519119310 0.772605710 0.623934630 0.359856240 0.660879530 0.578876840 0.656481580 0.516571310 0.683355240 0.334295690 0.403096090 0.613867040 0.678596820 0.557040780 0.349885650 0.694875600 0.541642390 0.270158320 0.583571150 0.830190640 0.779945270 0.698900550 0.121274560 0.365919460 0.672895390 0.165510720 0.646377300 0.625906460 0.691912020 0.482093900 0.764767550 0.470167610 0.609654360 0.769919100 0.099541930 0.113974870 0.107530950 0.196114970 0.299730350 0.072810360 0.092330130 0.614014030 0.109825910 0.206428920 0.790040500 0.071129010 0.588746660 0.085845650 0.108308260 0.685490120 0.265978660 0.071851230 0.589016970 0.585547950 0.108580270 0.690978830 0.763712720 0.071174540 0.614780650 0.228419800 0.560289930 0.081333730 0.014985050 0.618968960 0.768157790 0.857804570 0.695021300 0.148294230 0.269056290 0.674506850 0.116490410 0.614115430 0.659478970 0.779896330 0.524829180 0.768425990 0.505250790 0.601787760 0.808600610 0.382569890 0.655433660 0.718386870 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.051311944 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.042684551 0.000000000 0.000000000 1.000000000 Length of vectors 0.051311944 0.051311944 0.042684551 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.500000 0.500000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.051312 0.000000 0.000000 1.000000 0.000000 0.051312 0.000000 1.000000 0.051312 0.051312 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 339 number of dos NEDOS = 301 number of ions NIONS = 117 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 276480 max r-space proj IRMAX = 1419 max aug-charges IRDMAX= 4355 dimension x,y,z NGX = 48 NGY = 48 NGZ = 120 dimension x,y,z NGXF= 96 NGYF= 96 NGZF= 240 support grid NGXF= 96 NGYF= 96 NGZF= 240 ions per type = 31 70 16 NGX,Y,Z is equivalent to a cutoff of 8.19, 8.19, 8.52 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.38, 16.38, 17.03 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 15.89 15.89 38.20*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 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= -0.217E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 16.00 1.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 560.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 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 = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.74E-08 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 19.01 128.30 Fermi-wavevector in a.u.,A,eV,Ry = 1.033697 1.953405 14.538235 1.068530 Thomas-Fermi vector in A = 2.167957 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 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 LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser 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 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 -------------------------------------------------------------------------------------------------------- Static calculation 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 59 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2224.50 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.05131194 0.00000000 0.00000000 0.250 0.00000000 0.05131194 0.00000000 0.250 0.05131194 0.05131194 0.00000000 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.50000000 0.50000000 0.00000000 0.250 position of ions in fractional coordinates (direct lattice) 0.12454183 0.12996141 0.38608484 0.37021098 0.12385996 0.30722058 0.30283723 0.08826577 0.60884651 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34351385 0.34914265 0.53765788 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32336825 0.59695991 0.61774524 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34282384 0.83946988 0.53910573 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81355448 0.12183072 0.61681023 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83479676 0.35326870 0.53613407 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81251245 0.65488763 0.65180808 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83804667 0.85614701 0.54492998 0.96445971 0.38739659 0.65085004 0.54284776 0.22011358 0.65159401 0.57546050 0.51788731 0.71620665 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30293410 0.18771636 0.55241327 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35751503 0.44224580 0.59670952 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19560163 0.40690764 0.51397790 0.26371942 0.07215867 0.35637056 0.15089786 0.07201171 0.63732135 0.01039297 0.14659963 0.33620262 0.89647663 0.23076792 0.65817888 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37713314 0.68782593 0.56346253 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37455933 0.94370588 0.59154100 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18394218 0.86512221 0.51962654 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92573563 0.53987960 0.67879706 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78356591 0.20021464 0.55595543 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91978651 0.42882613 0.58593295 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70277525 0.43628268 0.51437962 0.75519000 0.09940953 0.35990659 0.66738010 0.09769156 0.65108507 0.50464598 0.18786481 0.33800033 0.39339452 0.14807139 0.66243684 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.83297370 0.71805686 0.58574280 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88621215 0.97848086 0.59353327 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.69014945 0.90736799 0.51911931 0.77260571 0.62393463 0.35985624 0.66087953 0.57887684 0.65648158 0.51657131 0.68335524 0.33429569 0.40309609 0.61386704 0.67859682 0.55704078 0.34988565 0.69487560 0.54164239 0.27015832 0.58357115 0.83019064 0.77994527 0.69890055 0.12127456 0.36591946 0.67289539 0.16551072 0.64637730 0.62590646 0.69191202 0.48209390 0.76476755 0.47016761 0.60965436 0.76991910 0.09954193 0.11397487 0.10753095 0.19611497 0.29973035 0.07281036 0.09233013 0.61401403 0.10982591 0.20642892 0.79004050 0.07112901 0.58874666 0.08584565 0.10830826 0.68549012 0.26597866 0.07185123 0.58901697 0.58554795 0.10858027 0.69097883 0.76371272 0.07117454 0.61478065 0.22841980 0.56028993 0.08133373 0.01498505 0.61896896 0.76815779 0.85780457 0.69502130 0.14829423 0.26905629 0.67450685 0.11649041 0.61411543 0.65947897 0.77989633 0.52482918 0.76842599 0.50525079 0.60178776 0.80860061 0.38256989 0.65543366 0.71838687 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.95094288 0.86008991 14.26386121 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.34730888 3.40215771 12.59607676 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.15100371 5.81696839 14.47233780 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.34058520 8.18006314 12.62999653 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.92753519 1.18715752 14.45043269 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13452676 3.44236326 12.56037743 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.91738132 6.38143463 15.27035112 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.16619493 8.34257043 12.76644519 9.39800404 3.77491634 15.24790647 5.28968228 2.14485716 15.26533596 5.60747126 5.04645967 16.77906021 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.95188681 1.82916828 12.94176132 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.48374086 4.30938459 13.97951969 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90600488 3.96503825 12.04130977 2.56976642 0.70313717 8.34893544 1.47039704 0.70170515 14.93096064 0.10127243 1.42851371 7.87644740 8.73555516 2.24867646 15.41960418 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.67490600 6.70239597 13.20061984 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64982597 9.19577208 13.85843325 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.79239146 8.43002765 12.17364430 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 9.02066421 5.26075958 15.90264031 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.63531697 1.95095552 13.02474591 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96269409 4.17861904 13.72704965 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.84806692 4.25127804 12.05072114 7.35881302 0.96867827 8.43177642 6.50316526 0.95193782 15.25341267 4.91743192 1.83061483 7.91856357 3.83336209 1.44285501 15.51935831 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.11676228 6.99697582 13.72259488 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.63553478 9.53463061 13.90510752 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72503709 8.84168405 12.16176108 7.52851727 6.07981869 8.43059684 6.43982162 5.64076117 15.37984038 5.03363615 6.65883213 7.83177245 3.92789729 5.98171688 15.89794915 5.42798361 3.40939774 16.27932320 5.27793677 2.63250912 13.67171816 8.08964326 7.60003629 16.37361844 1.18173812 3.56563631 15.76437787 1.61278942 6.29850725 14.66353625 6.74221213 4.69767723 17.91672944 4.58146365 5.94066717 18.03741830 0.96996842 1.11060761 2.51920069 1.91100702 2.92066844 1.70577781 0.89969433 5.98314919 2.57296628 2.01150945 7.69840744 1.66638768 5.73693585 0.83650748 2.53741126 6.67963509 2.59178118 1.68330762 5.73956984 5.70576660 2.54378382 6.73311883 7.44186113 1.66745435 5.99061938 2.22579563 13.12629319 0.79254189 0.14601912 14.50100672 7.48517532 8.35872223 16.28273661 1.44502643 2.62177059 15.80213064 1.13511983 5.98413727 15.45006228 7.59955941 5.11410348 18.00243820 4.92332538 5.86401251 18.94363634 3.72788343 6.38675532 16.83013771 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426133. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12067. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 1361 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4230689E+04 (-0.2385248E+05) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -76114.19838009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.50179247 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01313175 eigenvalues EBANDS = -1919.64170435 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4230.68929701 eV energy without entropy = 4230.67616526 energy(sigma->0) = 4230.68491976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4655533E+04 (-0.4557757E+04) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -76114.19838009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.50179247 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02027014 eigenvalues EBANDS = -6575.18180319 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.84366344 eV energy without entropy = -424.86393357 energy(sigma->0) = -424.85042015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5164822E+03 (-0.5141675E+03) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -76114.19838009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.50179247 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01840436 eigenvalues EBANDS = -7091.66210371 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -941.32582974 eV energy without entropy = -941.34423410 energy(sigma->0) = -941.33196453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1242068E+02 (-0.1237386E+02) number of electron 560.0000000 magnetization augmentation part 560.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -76114.19838009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.50179247 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01836690 eigenvalues EBANDS = -7104.08274365 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -953.74650714 eV energy without entropy = -953.76487404 energy(sigma->0) = -953.75262944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4101679E+00 (-0.4096131E+00) number of electron 560.0000319 magnetization augmentation part 51.8695921 magnetization Broyden mixing: rms(total) = 0.80822E+01 rms(broyden)= 0.80766E+01 rms(prec ) = 0.83952E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -76114.19838009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.50179247 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01819585 eigenvalues EBANDS = -7104.49274047 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.15667501 eV energy without entropy = -954.17487086 energy(sigma->0) = -954.16274029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1078128E+03 (-0.4700953E+02) number of electron 560.0000275 magnetization augmentation part 42.2136047 magnetization Broyden mixing: rms(total) = 0.37369E+01 rms(broyden)= 0.37346E+01 rms(prec ) = 0.37699E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1298 1.1298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -77429.49067055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.16607517 PAW double counting = 45669.98758078 -45273.24955343 entropy T*S EENTRO = 0.01170866 eigenvalues EBANDS = -5741.44071976 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34386733 eV energy without entropy = -846.35557599 energy(sigma->0) = -846.34777022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4408869E+00 (-0.1454326E+01) number of electron 560.0000275 magnetization augmentation part 41.5429107 magnetization Broyden mixing: rms(total) = 0.14545E+01 rms(broyden)= 0.14543E+01 rms(prec ) = 0.14831E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2712 1.2712 1.2712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -77643.91148338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.03115454 PAW double counting = 64934.97595893 -64537.85809381 entropy T*S EENTRO = 0.01161548 eigenvalues EBANDS = -5537.82384401 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.90298044 eV energy without entropy = -845.91459593 energy(sigma->0) = -845.90685227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.3554188E+00 (-0.9559403E-01) number of electron 560.0000275 magnetization augmentation part 41.7519388 magnetization Broyden mixing: rms(total) = 0.60164E+00 rms(broyden)= 0.60162E+00 rms(prec ) = 0.61978E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5545 1.0818 1.0818 2.4999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -77749.87513665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1813.91694077 PAW double counting = 74649.75394805 -74252.68661996 entropy T*S EENTRO = 0.01203101 eigenvalues EBANDS = -5435.34043664 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.54756163 eV energy without entropy = -845.55959264 energy(sigma->0) = -845.55157196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.7385009E-01 (-0.4307007E-01) number of electron 560.0000274 magnetization augmentation part 41.6794873 magnetization Broyden mixing: rms(total) = 0.86862E-01 rms(broyden)= 0.86817E-01 rms(prec ) = 0.10030E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4870 2.5134 1.0328 1.0328 1.3692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -77887.09591332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.81792928 PAW double counting = 82476.79659410 -82080.27799594 entropy T*S EENTRO = 0.01285435 eigenvalues EBANDS = -5303.39889181 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.47371153 eV energy without entropy = -845.48656589 energy(sigma->0) = -845.47799632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.6340816E-02 (-0.7205054E-02) number of electron 560.0000275 magnetization augmentation part 41.6373044 magnetization Broyden mixing: rms(total) = 0.57754E-01 rms(broyden)= 0.57722E-01 rms(prec ) = 0.69171E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3968 2.5595 1.6631 1.0189 1.0189 0.7239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -77915.31184539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.37008952 PAW double counting = 82045.13917005 -81648.58643805 entropy T*S EENTRO = 0.01316022 eigenvalues EBANDS = -5275.76321888 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.46737072 eV energy without entropy = -845.48053094 energy(sigma->0) = -845.47175746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.7398781E-02 (-0.7992851E-03) number of electron 560.0000275 magnetization augmentation part 41.6501783 magnetization Broyden mixing: rms(total) = 0.31651E-01 rms(broyden)= 0.31645E-01 rms(prec ) = 0.44177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 2.5089 2.1888 1.0273 1.0273 1.0172 1.0172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -77931.96372077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.52493058 PAW double counting = 81836.50388476 -81439.86024744 entropy T*S EENTRO = 0.01421323 eigenvalues EBANDS = -5259.35074411 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45997194 eV energy without entropy = -845.47418516 energy(sigma->0) = -845.46470968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) : 0.7333510E-02 (-0.7270491E-03) number of electron 560.0000275 magnetization augmentation part 41.6502363 magnetization Broyden mixing: rms(total) = 0.16106E-01 rms(broyden)= 0.16061E-01 rms(prec ) = 0.28251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4331 2.6456 2.4573 1.1165 1.1165 0.9007 0.8974 0.8974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -77954.37405366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.67622873 PAW double counting = 81537.83449879 -81141.12706460 entropy T*S EENTRO = 0.01867100 eigenvalues EBANDS = -5237.15263050 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45263843 eV energy without entropy = -845.47130943 energy(sigma->0) = -845.45886209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3372 total energy-change (2. order) : 0.4555009E-02 (-0.7489934E-03) number of electron 560.0000275 magnetization augmentation part 41.6559358 magnetization Broyden mixing: rms(total) = 0.28646E-01 rms(broyden)= 0.28509E-01 rms(prec ) = 0.37504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3771 2.8114 2.4806 1.1521 1.1521 0.9394 0.9286 0.9286 0.6238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -77970.64327283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.74812565 PAW double counting = 81469.69018330 -81072.94277008 entropy T*S EENTRO = 0.02785356 eigenvalues EBANDS = -5220.99991482 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.44808342 eV energy without entropy = -845.47593698 energy(sigma->0) = -845.45736794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) :-0.2050534E-02 (-0.3654991E-03) number of electron 560.0000275 magnetization augmentation part 41.6563271 magnetization Broyden mixing: rms(total) = 0.22306E-01 rms(broyden)= 0.22272E-01 rms(prec ) = 0.29545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3284 2.9583 2.5079 0.9059 1.1473 1.1473 0.9570 0.9570 0.8843 0.4909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -77969.19310427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.75532366 PAW double counting = 81435.84735837 -81039.09014514 entropy T*S EENTRO = 0.02136381 eigenvalues EBANDS = -5222.46264220 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45013395 eV energy without entropy = -845.47149776 energy(sigma->0) = -845.45725522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.1024574E-02 (-0.2681370E-03) number of electron 560.0000275 magnetization augmentation part 41.6554289 magnetization Broyden mixing: rms(total) = 0.19514E-01 rms(broyden)= 0.19478E-01 rms(prec ) = 0.25469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3385 3.0436 2.4999 1.1312 1.2904 1.0957 0.9596 0.9450 0.9450 0.7372 0.7372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -77972.38878116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.78144545 PAW double counting = 81429.08405003 -81032.31791667 entropy T*S EENTRO = 0.01781158 eigenvalues EBANDS = -5219.29947956 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45115853 eV energy without entropy = -845.46897011 energy(sigma->0) = -845.45709572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3966 total energy-change (2. order) :-0.3660319E-02 (-0.3358336E-03) number of electron 560.0000275 magnetization augmentation part 41.6539450 magnetization Broyden mixing: rms(total) = 0.14681E-01 rms(broyden)= 0.14637E-01 rms(prec ) = 0.19012E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4939 3.5418 1.3220 2.5051 2.5051 1.0282 1.0282 1.0590 1.0590 0.7933 0.7933 0.7977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -77980.17539997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.81296155 PAW double counting = 81525.23848424 -81128.46522938 entropy T*S EENTRO = 0.01376024 eigenvalues EBANDS = -5211.55110733 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45481884 eV energy without entropy = -845.46857908 energy(sigma->0) = -845.45940559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 4146 total energy-change (2. order) :-0.7653567E-02 (-0.6746018E-03) number of electron 560.0000275 magnetization augmentation part 41.6515363 magnetization Broyden mixing: rms(total) = 0.26488E-01 rms(broyden)= 0.26479E-01 rms(prec ) = 0.29401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4207 3.5889 1.3709 2.5474 2.5474 1.0550 1.0550 1.0654 1.0654 0.8186 0.8109 0.8109 0.3130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -77988.83108375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84321897 PAW double counting = 81624.96374723 -81228.19212150 entropy T*S EENTRO = 0.01180836 eigenvalues EBANDS = -5202.92975354 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.46247241 eV energy without entropy = -845.47428077 energy(sigma->0) = -845.46640853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) :-0.4589451E-02 (-0.6131134E-03) number of electron 560.0000275 magnetization augmentation part 41.6512306 magnetization Broyden mixing: rms(total) = 0.39293E-01 rms(broyden)= 0.39289E-01 rms(prec ) = 0.43092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3126 3.5893 1.3705 2.5476 2.5476 1.0553 1.0553 1.0654 1.0654 0.8184 0.8109 0.8109 0.3196 0.0075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -77987.70889974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84359083 PAW double counting = 81627.70456925 -81230.93438659 entropy T*S EENTRO = 0.01162517 eigenvalues EBANDS = -5204.05527260 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.46706186 eV energy without entropy = -845.47868703 energy(sigma->0) = -845.47093692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.5411964E-03 (-0.1898372E-03) number of electron 560.0000275 magnetization augmentation part 41.6512961 magnetization Broyden mixing: rms(total) = 0.41178E-01 rms(broyden)= 0.41178E-01 rms(prec ) = 0.44621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2872 3.5788 2.5149 2.5149 1.3045 1.0695 1.0695 1.0657 1.0657 0.8377 0.8377 0.8195 0.5444 0.3992 0.3992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -77988.80398658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84477059 PAW double counting = 81626.52439645 -81229.75603935 entropy T*S EENTRO = 0.01164507 eigenvalues EBANDS = -5202.95901865 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.46652067 eV energy without entropy = -845.47816573 energy(sigma->0) = -845.47040236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3678 total energy-change (2. order) : 0.9445555E-03 (-0.2975651E-04) number of electron 560.0000275 magnetization augmentation part 41.6512513 magnetization Broyden mixing: rms(total) = 0.38388E-01 rms(broyden)= 0.38388E-01 rms(prec ) = 0.41538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3779 4.2569 2.6494 2.4820 1.3280 1.3280 1.0632 1.0632 1.0849 1.0849 0.7743 0.7743 0.8335 0.8335 0.5559 0.5559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -77989.56330611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84504251 PAW double counting = 81616.85560034 -81220.08827260 entropy T*S EENTRO = 0.01168333 eigenvalues EBANDS = -5202.19803539 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.46557611 eV energy without entropy = -845.47725944 energy(sigma->0) = -845.46947055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 4965 total energy-change (2. order) : 0.3890973E-02 (-0.7098441E-03) number of electron 560.0000275 magnetization augmentation part 41.6514553 magnetization Broyden mixing: rms(total) = 0.25778E-01 rms(broyden)= 0.25770E-01 rms(prec ) = 0.27794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 4.6157 1.5186 1.5186 2.7550 2.5128 0.8908 0.8908 1.1138 1.1138 1.0959 1.0959 0.8448 0.8448 0.8412 0.5448 0.4656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -77997.97303083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85510284 PAW double counting = 81592.13919686 -81195.38053049 entropy T*S EENTRO = 0.01503656 eigenvalues EBANDS = -5193.78917190 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.46168514 eV energy without entropy = -845.47672170 energy(sigma->0) = -845.46669732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 4200 total energy-change (2. order) : 0.5744300E-02 (-0.1521462E-02) number of electron 560.0000275 magnetization augmentation part 41.6503673 magnetization Broyden mixing: rms(total) = 0.37431E-01 rms(broyden)= 0.37270E-01 rms(prec ) = 0.41988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3760 4.7233 1.5895 1.5895 2.7687 2.5070 1.1545 1.1545 0.9071 0.9071 1.0776 1.0776 0.9085 0.9085 0.6373 0.6373 0.4220 0.4220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78004.69089931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.86326341 PAW double counting = 81584.17220058 -81187.42186523 entropy T*S EENTRO = 0.02873449 eigenvalues EBANDS = -5187.07908659 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45594084 eV energy without entropy = -845.48467533 energy(sigma->0) = -845.46551900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.1726760E-02 (-0.7254004E-03) number of electron 560.0000275 magnetization augmentation part 41.6507373 magnetization Broyden mixing: rms(total) = 0.98184E-02 rms(broyden)= 0.96481E-02 rms(prec ) = 0.10818E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3242 4.7963 2.7789 2.5017 1.5877 1.5877 1.1488 1.1488 0.9197 0.9197 1.0910 1.0910 0.8948 0.8948 0.6612 0.6612 0.4437 0.3540 0.3540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78007.27033858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.86223263 PAW double counting = 81575.34666652 -81178.59636265 entropy T*S EENTRO = 0.03005305 eigenvalues EBANDS = -5184.49817686 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45421408 eV energy without entropy = -845.48426713 energy(sigma->0) = -845.46423176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.5453259E-03 (-0.1070494E-03) number of electron 560.0000275 magnetization augmentation part 41.6504733 magnetization Broyden mixing: rms(total) = 0.11712E-01 rms(broyden)= 0.11710E-01 rms(prec ) = 0.13702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3054 4.9578 2.7854 2.4881 1.5830 1.5830 1.1549 1.1549 1.0863 1.0863 0.7910 0.7910 0.9234 0.9234 0.6377 0.6377 0.6033 0.6033 0.6141 0.3987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78007.04136009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.86247029 PAW double counting = 81576.20229686 -81179.45301927 entropy T*S EENTRO = 0.03005672 eigenvalues EBANDS = -5184.72691573 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45475940 eV energy without entropy = -845.48481612 energy(sigma->0) = -845.46477831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 4416 total energy-change (2. order) :-0.1965629E-02 (-0.6387489E-04) number of electron 560.0000275 magnetization augmentation part 41.6507463 magnetization Broyden mixing: rms(total) = 0.30472E-01 rms(broyden)= 0.30422E-01 rms(prec ) = 0.35007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3069 5.3041 2.7729 2.5108 1.6090 1.6090 0.9111 0.9111 1.1812 1.1812 1.0769 1.0769 0.9133 0.9133 0.8244 0.8244 0.6164 0.4667 0.4667 0.4846 0.4846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78006.34183184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85860254 PAW double counting = 81579.16580186 -81182.41565395 entropy T*S EENTRO = 0.02957837 eigenvalues EBANDS = -5185.42493383 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45672503 eV energy without entropy = -845.48630340 energy(sigma->0) = -845.46658449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3417 total energy-change (2. order) : 0.1499317E-02 (-0.5340207E-04) number of electron 560.0000275 magnetization augmentation part 41.6508384 magnetization Broyden mixing: rms(total) = 0.13644E-01 rms(broyden)= 0.13569E-01 rms(prec ) = 0.15196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3386 5.6871 1.6177 1.6177 2.7933 2.5162 1.3055 1.3055 1.1650 1.1650 1.0892 1.0892 0.9529 0.9529 0.8625 0.8625 0.8034 0.6179 0.4322 0.4322 0.4208 0.4208 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78008.67336094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85891500 PAW double counting = 81578.10749256 -81181.35789569 entropy T*S EENTRO = 0.03081580 eigenvalues EBANDS = -5183.09290425 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45522571 eV energy without entropy = -845.48604152 energy(sigma->0) = -845.46549765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 3642 total energy-change (2. order) :-0.7145500E-03 (-0.2652101E-04) number of electron 560.0000274 magnetization augmentation part 41.6510099 magnetization Broyden mixing: rms(total) = 0.97458E-02 rms(broyden)= 0.96728E-02 rms(prec ) = 0.10302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3482 5.9031 1.6170 1.6170 2.8030 2.5228 1.6815 1.6815 0.9110 0.9110 1.1049 1.1049 1.0864 1.0864 0.8569 0.8569 0.7224 0.7224 0.6614 0.4474 0.4474 0.4579 0.4579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78010.04395485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85528026 PAW double counting = 81581.91177433 -81185.16227453 entropy T*S EENTRO = 0.03240343 eigenvalues EBANDS = -5181.72088071 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45594026 eV energy without entropy = -845.48834369 energy(sigma->0) = -845.46674141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 3633 total energy-change (2. order) :-0.4528977E-03 (-0.2365373E-04) number of electron 560.0000275 magnetization augmentation part 41.6513668 magnetization Broyden mixing: rms(total) = 0.12800E-01 rms(broyden)= 0.12797E-01 rms(prec ) = 0.13750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3009 5.8930 1.6171 1.6171 2.8035 2.5252 1.7240 1.7240 0.9118 0.9118 1.1016 1.1016 1.0866 1.0866 0.8603 0.8603 0.6913 0.6671 0.6671 0.4549 0.4549 0.4678 0.4678 0.2256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78010.09255527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85412877 PAW double counting = 81587.69071072 -81190.94155813 entropy T*S EENTRO = 0.03346644 eigenvalues EBANDS = -5181.67229750 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45639316 eV energy without entropy = -845.48985960 energy(sigma->0) = -845.46754864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1741695E-04 (-0.1456227E-04) number of electron 560.0000275 magnetization augmentation part 41.6513113 magnetization Broyden mixing: rms(total) = 0.13817E-01 rms(broyden)= 0.13817E-01 rms(prec ) = 0.14829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2693 6.0089 2.8324 2.5282 1.6173 1.6173 1.6734 1.6734 0.9330 0.9330 1.0937 1.0937 1.0983 1.0983 0.8461 0.8461 0.8141 0.8141 0.6401 0.4464 0.4464 0.4555 0.4555 0.3781 0.1202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78010.07592482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85396525 PAW double counting = 81587.57771633 -81190.82853291 entropy T*S EENTRO = 0.03338204 eigenvalues EBANDS = -5181.68872829 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45641058 eV energy without entropy = -845.48979262 energy(sigma->0) = -845.46753793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.1577147E-04 (-0.2939407E-06) number of electron 560.0000275 magnetization augmentation part 41.6512080 magnetization Broyden mixing: rms(total) = 0.13542E-01 rms(broyden)= 0.13542E-01 rms(prec ) = 0.14473E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3764 5.7762 2.7196 2.7196 2.6486 2.6486 1.6170 1.6170 1.2871 1.2871 1.0207 1.0207 1.0052 1.0052 1.0632 1.0632 0.8918 0.8918 0.7966 0.7966 0.6305 0.4469 0.4469 0.4533 0.4533 0.1027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78010.23929605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85421815 PAW double counting = 81587.78056104 -81191.03145809 entropy T*S EENTRO = 0.03318331 eigenvalues EBANDS = -5181.52534652 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45642635 eV energy without entropy = -845.48960966 energy(sigma->0) = -845.46748745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.1888241E-03 ( 0.2584633E-05) number of electron 560.0000275 magnetization augmentation part 41.6513979 magnetization Broyden mixing: rms(total) = 0.18487E-01 rms(broyden)= 0.18480E-01 rms(prec ) = 0.20092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3282 5.8734 2.5534 2.5534 2.6460 2.6460 1.6169 1.6169 1.0392 1.0392 1.2024 1.2024 1.0039 1.0039 1.0651 1.0651 0.8928 0.8928 0.8195 0.8195 0.6262 0.4472 0.4472 0.4532 0.4532 0.4514 0.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78009.81340649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85337500 PAW double counting = 81588.49233602 -81191.74478535 entropy T*S EENTRO = 0.03547261 eigenvalues EBANDS = -5181.95131878 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45661517 eV energy without entropy = -845.49208778 energy(sigma->0) = -845.46843938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 3615 total energy-change (2. order) :-0.5152678E-03 (-0.5010667E-05) number of electron 560.0000275 magnetization augmentation part 41.6515355 magnetization Broyden mixing: rms(total) = 0.25094E-01 rms(broyden)= 0.25083E-01 rms(prec ) = 0.27380E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4156 6.7350 2.8045 2.8292 2.5611 2.3991 2.3991 1.6174 1.6174 1.0635 1.0635 1.1441 1.1441 1.0550 1.0550 1.0690 1.0690 0.8747 0.8747 0.8407 0.8407 0.4478 0.4478 0.6665 0.5924 0.4543 0.4543 0.1019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78009.91292400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85204884 PAW double counting = 81594.19364550 -81197.44416933 entropy T*S EENTRO = 0.03331772 eigenvalues EBANDS = -5181.85076098 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45713044 eV energy without entropy = -845.49044816 energy(sigma->0) = -845.46823635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 4227 total energy-change (2. order) :-0.2968041E-03 (-0.4646176E-04) number of electron 560.0000274 magnetization augmentation part 41.6514246 magnetization Broyden mixing: rms(total) = 0.17492E-01 rms(broyden)= 0.17222E-01 rms(prec ) = 0.19919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 6.7536 3.5712 1.6172 1.6172 2.8609 2.5274 2.3586 2.3586 1.0543 1.0543 1.1815 1.1815 1.0409 1.0409 1.0747 1.0747 0.8368 0.8368 0.9117 0.8513 0.4479 0.4479 0.6682 0.5941 0.4540 0.4540 0.1019 0.2160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78012.31780120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85072901 PAW double counting = 81591.54192299 -81194.79272299 entropy T*S EENTRO = 0.03327757 eigenvalues EBANDS = -5179.44454444 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45742725 eV energy without entropy = -845.49070482 energy(sigma->0) = -845.46851977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 3291 total energy-change (2. order) :-0.2041467E-03 (-0.6196304E-04) number of electron 560.0000274 magnetization augmentation part 41.6511729 magnetization Broyden mixing: rms(total) = 0.19818E-01 rms(broyden)= 0.19799E-01 rms(prec ) = 0.22963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4014 6.8909 4.3444 2.8615 2.5626 2.2482 2.2482 1.6170 1.6170 1.0553 1.0553 1.1439 1.1439 1.0653 1.0653 1.0884 1.0884 0.8499 0.8499 0.8737 0.8549 0.6838 0.5949 0.4544 0.4544 0.4478 0.4478 0.4662 0.4662 0.1019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78012.33984890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85236098 PAW double counting = 81589.87597718 -81193.12720303 entropy T*S EENTRO = 0.03190162 eigenvalues EBANDS = -5179.42253105 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45763139 eV energy without entropy = -845.48953302 energy(sigma->0) = -845.46826527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 3327 total energy-change (2. order) : 0.3608794E-03 (-0.2602430E-04) number of electron 560.0000274 magnetization augmentation part 41.6514329 magnetization Broyden mixing: rms(total) = 0.12042E-01 rms(broyden)= 0.12016E-01 rms(prec ) = 0.13657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4010 6.9827 5.1007 2.8646 2.5750 2.2824 2.2824 1.6170 1.6170 1.0558 1.0558 1.0793 1.0793 1.1199 1.1199 1.0821 1.0821 0.8417 0.8417 0.8950 0.8378 0.5522 0.5522 0.6621 0.4479 0.4479 0.5673 0.4548 0.4548 0.3779 0.1019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.91928704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85364615 PAW double counting = 81590.48759221 -81193.73836350 entropy T*S EENTRO = 0.03080277 eigenvalues EBANDS = -5179.84337293 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45727051 eV energy without entropy = -845.48807329 energy(sigma->0) = -845.46753811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 3453 total energy-change (2. order) :-0.3922277E-03 (-0.8750318E-05) number of electron 560.0000274 magnetization augmentation part 41.6511176 magnetization Broyden mixing: rms(total) = 0.16834E-01 rms(broyden)= 0.16829E-01 rms(prec ) = 0.19477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3546 6.9006 3.9297 2.8088 2.5960 2.2973 2.2973 1.6170 1.6170 0.9137 1.0505 1.0505 1.1120 1.1120 1.1104 1.1104 1.0857 1.0857 0.8422 0.8422 0.8981 0.8463 0.6054 0.6054 0.4480 0.4480 0.6424 0.5544 0.5544 0.4542 0.4542 0.1019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78012.35050244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85543050 PAW double counting = 81591.21085441 -81194.46106507 entropy T*S EENTRO = 0.03037182 eigenvalues EBANDS = -5179.41446377 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45766274 eV energy without entropy = -845.48803456 energy(sigma->0) = -845.46778668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.1153006E-03 (-0.5966619E-05) number of electron 560.0000274 magnetization augmentation part 41.6511135 magnetization Broyden mixing: rms(total) = 0.16972E-01 rms(broyden)= 0.16972E-01 rms(prec ) = 0.19612E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3209 6.8993 2.3873 2.3873 2.7675 2.6223 2.3229 2.3229 1.6163 1.6163 1.0496 1.0496 1.1207 1.1207 1.0998 1.0998 1.0848 1.0848 0.8438 0.8438 0.8691 0.8691 0.6474 0.6474 0.6525 0.4480 0.4480 0.5450 0.5450 0.4544 0.4544 0.1019 0.2481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78012.32163330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85502119 PAW double counting = 81591.40005087 -81194.65104568 entropy T*S EENTRO = 0.03103868 eigenvalues EBANDS = -5179.44269102 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45754744 eV energy without entropy = -845.48858612 energy(sigma->0) = -845.46789367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 2319 total energy-change (2. order) : 0.2105270E-04 (-0.2345484E-05) number of electron 560.0000274 magnetization augmentation part 41.6512102 magnetization Broyden mixing: rms(total) = 0.17028E-01 rms(broyden)= 0.17028E-01 rms(prec ) = 0.19669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2830 6.8632 2.7829 2.6140 2.3379 2.3379 2.3286 2.3286 1.6163 1.6163 1.0505 1.0505 1.1085 1.1085 1.1170 1.1170 1.0813 1.0813 0.8737 0.8737 0.8399 0.8399 0.6574 0.6574 0.6453 0.4480 0.4480 0.5460 0.5460 0.4543 0.4543 0.1318 0.1019 0.2829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78012.32252327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85494054 PAW double counting = 81591.55402576 -81194.80509117 entropy T*S EENTRO = 0.03116002 eigenvalues EBANDS = -5179.44175008 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45752639 eV energy without entropy = -845.48868641 energy(sigma->0) = -845.46791306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 1932 total energy-change (2. order) :-0.3814489E-04 (-0.4797133E-06) number of electron 560.0000274 magnetization augmentation part 41.6511768 magnetization Broyden mixing: rms(total) = 0.17809E-01 rms(broyden)= 0.17809E-01 rms(prec ) = 0.20597E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3134 6.8224 3.0116 3.0116 2.7715 2.6222 2.3560 2.3560 1.6168 1.6168 1.0542 1.0542 1.0719 1.0719 1.1038 1.1038 1.0758 1.0758 0.7111 0.7111 0.9210 0.8373 0.8373 0.8219 0.6556 0.4480 0.4480 0.5515 0.4540 0.4540 0.4779 0.4779 0.4750 0.4750 0.1019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78012.37449147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85538509 PAW double counting = 81591.20841258 -81194.45956964 entropy T*S EENTRO = 0.03117715 eigenvalues EBANDS = -5179.39019005 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45756453 eV energy without entropy = -845.48874169 energy(sigma->0) = -845.46795692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 2364 total energy-change (2. order) : 0.1564169E-03 (-0.4574210E-06) number of electron 560.0000274 magnetization augmentation part 41.6512174 magnetization Broyden mixing: rms(total) = 0.17104E-01 rms(broyden)= 0.17103E-01 rms(prec ) = 0.19743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3534 6.7245 3.8763 3.8763 2.7813 2.6018 2.3763 2.3763 1.6169 1.6169 1.0262 1.0262 1.0576 1.0576 1.1116 1.1116 0.9862 0.9862 1.0782 1.0782 0.8349 0.8349 0.8996 0.8362 0.5817 0.5817 0.6603 0.4480 0.4480 0.5335 0.5335 0.4544 0.4544 0.1019 0.4004 0.4004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78012.26271910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85525290 PAW double counting = 81591.70384836 -81194.95577014 entropy T*S EENTRO = 0.03220639 eigenvalues EBANDS = -5179.50193834 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45740812 eV energy without entropy = -845.48961451 energy(sigma->0) = -845.46814358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 2337 total energy-change (2. order) :-0.1498478E-03 ( 0.3913056E-06) number of electron 560.0000274 magnetization augmentation part 41.6512368 magnetization Broyden mixing: rms(total) = 0.17221E-01 rms(broyden)= 0.17220E-01 rms(prec ) = 0.19883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3134 6.7849 2.7058 2.7058 2.7824 2.6001 2.3788 2.3788 1.6169 1.6169 1.8151 1.1569 1.1569 1.0560 1.0560 1.1087 1.1087 1.0805 1.0805 0.9578 0.9578 0.8671 0.8671 0.8332 0.8332 0.5991 0.5991 0.6548 0.4480 0.4480 0.5770 0.5770 0.4542 0.4542 0.1019 0.4318 0.4318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78012.33790242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85470764 PAW double counting = 81591.47704630 -81194.72810635 entropy T*S EENTRO = 0.03101740 eigenvalues EBANDS = -5179.42603234 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45755796 eV energy without entropy = -845.48857536 energy(sigma->0) = -845.46789710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 3966 total energy-change (2. order) :-0.1669014E-03 (-0.1847282E-04) number of electron 560.0000274 magnetization augmentation part 41.6515803 magnetization Broyden mixing: rms(total) = 0.11751E-01 rms(broyden)= 0.11710E-01 rms(prec ) = 0.13014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4205 6.8885 5.2819 5.2819 2.9017 2.5171 2.3073 2.3073 1.6169 1.6169 1.2408 1.2408 1.0417 1.0417 1.1122 1.1122 1.0707 1.0707 1.0959 1.0959 0.9836 0.8465 0.8465 0.6601 0.6601 0.6550 0.6550 0.7269 0.7269 0.4480 0.4480 0.5867 0.5867 0.4542 0.4542 0.4385 0.4385 0.1019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.90518441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85074910 PAW double counting = 81591.27006011 -81194.51924877 entropy T*S EENTRO = 0.02864295 eigenvalues EBANDS = -5179.85445567 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45772487 eV energy without entropy = -845.48636782 energy(sigma->0) = -845.46727252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 4335 total energy-change (2. order) : 0.3639682E-03 (-0.3330793E-04) number of electron 560.0000274 magnetization augmentation part 41.6512652 magnetization Broyden mixing: rms(total) = 0.15676E-01 rms(broyden)= 0.15661E-01 rms(prec ) = 0.17964E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5048 6.8799 7.0116 7.0116 2.9015 1.6169 1.6169 2.5282 2.1400 2.1400 1.3587 1.3587 1.2932 1.2932 1.0309 1.0309 1.0791 1.0791 1.0961 1.0961 0.8717 0.8717 0.9394 0.8434 0.8434 0.8191 0.6295 0.6295 0.6419 0.6046 0.6046 0.4480 0.4480 0.5517 0.4542 0.4542 0.1019 0.4314 0.4314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78012.01347656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85635358 PAW double counting = 81590.16933029 -81193.42156213 entropy T*S EENTRO = 0.03303984 eigenvalues EBANDS = -5179.75275773 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45736090 eV energy without entropy = -845.49040074 energy(sigma->0) = -845.46837418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 4632 total energy-change (2. order) : 0.2016964E-02 ( 0.2004440E-04) number of electron 560.0000274 magnetization augmentation part 41.6505581 magnetization Broyden mixing: rms(total) = 0.18079E-01 rms(broyden)= 0.17961E-01 rms(prec ) = 0.22101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3681 7.1789 4.7804 4.7804 2.9088 1.6169 1.6169 2.5269 2.0350 2.0350 1.2947 1.2947 1.4462 1.4462 0.4806 1.0264 1.0264 1.1285 1.1285 1.0208 1.0208 0.8018 0.8018 0.9196 0.8634 0.8634 0.6381 0.6381 0.7388 0.6658 0.6658 0.4480 0.4480 0.6337 0.5607 0.4542 0.4542 0.4332 0.4332 0.1019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.41484284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.86358251 PAW double counting = 81587.10135515 -81190.35708063 entropy T*S EENTRO = 0.04980621 eigenvalues EBANDS = -5180.36987614 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45534393 eV energy without entropy = -845.50515015 energy(sigma->0) = -845.47194601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 4659 total energy-change (2. order) :-0.1656961E-02 ( 0.5874884E-03) number of electron 560.0000274 magnetization augmentation part 41.6509275 magnetization Broyden mixing: rms(total) = 0.82364E-02 rms(broyden)= 0.79861E-02 rms(prec ) = 0.83790E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4266 7.1657 6.3362 6.3362 2.9902 1.6169 1.6169 2.4704 2.1183 1.9627 1.9627 1.3341 1.3341 1.0315 1.0315 0.3684 1.0629 1.0629 1.0388 1.0388 0.9571 0.9571 0.8563 0.8563 0.8898 0.8898 0.6302 0.6302 0.7394 0.7002 0.7002 0.6487 0.6069 0.4480 0.4480 0.4542 0.4542 0.4335 0.4335 0.1019 0.3483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.20411044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.86003613 PAW double counting = 81585.83350174 -81189.08515810 entropy T*S EENTRO = 0.03174797 eigenvalues EBANDS = -5180.56473001 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45700089 eV energy without entropy = -845.48874886 energy(sigma->0) = -845.46758355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 3849 total energy-change (2. order) : 0.2249417E-03 ( 0.4174315E-04) number of electron 560.0000275 magnetization augmentation part 41.6506448 magnetization Broyden mixing: rms(total) = 0.14482E-01 rms(broyden)= 0.14442E-01 rms(prec ) = 0.16172E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4282 7.0497 6.6132 6.6132 2.9647 1.6169 1.6169 2.3762 2.3762 2.1235 2.1235 1.3287 1.3287 1.0358 1.0358 0.4514 1.1115 1.1115 1.0510 1.0510 0.9520 0.9520 0.9004 0.9004 0.8335 0.7972 0.7972 0.6334 0.6334 0.6227 0.5719 0.5719 0.5576 0.5576 0.4480 0.4480 0.5228 0.4541 0.4541 0.1019 0.4343 0.4343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78010.52167807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.86352134 PAW double counting = 81581.68760298 -81184.94154567 entropy T*S EENTRO = 0.03782666 eigenvalues EBANDS = -5181.25421500 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45677595 eV energy without entropy = -845.49460261 energy(sigma->0) = -845.46938484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 47) --------------------------------------- eigenvalue-minimisations : 4227 total energy-change (2. order) : 0.1554901E-02 (-0.4692408E-04) number of electron 560.0000274 magnetization augmentation part 41.6501538 magnetization Broyden mixing: rms(total) = 0.25375E-01 rms(broyden)= 0.25309E-01 rms(prec ) = 0.30013E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3773 7.1386 5.9620 5.9620 2.9895 1.6169 1.6169 2.4246 2.4246 2.0521 2.0521 1.3160 1.3160 0.5929 1.0374 1.0374 1.1132 1.1132 1.0515 1.0515 0.9383 0.9383 0.8968 0.8968 0.8237 0.7703 0.7703 0.6160 0.6160 0.6619 0.6619 0.5400 0.5400 0.6254 0.5824 0.4542 0.4542 0.4480 0.4480 0.1019 0.4316 0.4316 0.3305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78010.22761465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.86379511 PAW double counting = 81576.12480621 -81179.38119625 entropy T*S EENTRO = 0.05120917 eigenvalues EBANDS = -5181.55793245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45522105 eV energy without entropy = -845.50643022 energy(sigma->0) = -845.47229078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 48) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.9187001E-03 (-0.9507349E-04) number of electron 560.0000274 magnetization augmentation part 41.6500051 magnetization Broyden mixing: rms(total) = 0.18409E-01 rms(broyden)= 0.18395E-01 rms(prec ) = 0.20940E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3304 7.2088 5.2043 5.2043 3.0464 2.4484 2.4484 1.6169 1.6169 2.0793 2.0793 1.2753 1.2753 0.7436 1.0423 1.0423 1.0928 1.0928 1.0595 1.0595 0.8978 0.8978 0.5999 0.5999 0.8856 0.8856 0.7927 0.7607 0.7607 0.7205 0.7205 0.6082 0.6082 0.6070 0.6070 0.4480 0.4480 0.1019 0.4542 0.4542 0.4323 0.4323 0.4235 0.4235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78010.38642358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.86142551 PAW double counting = 81574.68922703 -81177.94457824 entropy T*S EENTRO = 0.04354151 eigenvalues EBANDS = -5181.39104378 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45613975 eV energy without entropy = -845.49968126 energy(sigma->0) = -845.47065359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 49) --------------------------------------- eigenvalue-minimisations : 4056 total energy-change (2. order) :-0.5998688E-03 (-0.4657980E-05) number of electron 560.0000275 magnetization augmentation part 41.6503112 magnetization Broyden mixing: rms(total) = 0.17044E-01 rms(broyden)= 0.17028E-01 rms(prec ) = 0.18769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2796 7.4440 3.1737 3.1737 3.1105 2.3467 2.3467 2.5841 2.4412 1.6169 1.6169 1.2454 1.1995 1.1995 1.0713 1.0713 1.0570 1.0570 1.0515 1.0515 1.0622 1.0622 0.8485 0.8485 0.9063 0.9063 0.8078 0.8078 0.8058 0.7529 0.7529 0.6009 0.6009 0.6430 0.6430 0.6447 0.6004 0.4480 0.4480 0.4542 0.4542 0.1019 0.4311 0.4311 0.3805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78010.50223192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.85539642 PAW double counting = 81574.25787549 -81177.51252812 entropy T*S EENTRO = 0.03866320 eigenvalues EBANDS = -5181.26562650 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45673962 eV energy without entropy = -845.49540282 energy(sigma->0) = -845.46962735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 50) --------------------------------------- eigenvalue-minimisations : 4443 total energy-change (2. order) :-0.4193242E-03 (-0.1784433E-04) number of electron 560.0000275 magnetization augmentation part 41.6516549 magnetization Broyden mixing: rms(total) = 0.14959E-01 rms(broyden)= 0.14945E-01 rms(prec ) = 0.16052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3125 7.4991 2.7651 2.7651 2.7323 2.7323 3.2621 2.2436 2.2436 2.2830 1.2370 1.2370 1.6750 1.2219 1.2219 1.0797 1.0797 0.3789 0.9933 0.9933 0.9978 0.9978 0.9561 0.9561 0.6060 0.6060 0.4627 0.4627 0.1043 0.7713 0.7713 0.7338 0.5904 0.5904 0.4090 0.4090 0.3836 0.4359 0.4359 0.6239 0.5525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78010.66512128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84434760 PAW double counting = 81572.87753056 -81176.13107273 entropy T*S EENTRO = 0.03457993 eigenvalues EBANDS = -5181.08913484 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45715895 eV energy without entropy = -845.49173888 energy(sigma->0) = -845.46868559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 51) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.7691513E-04 (-0.5515663E-04) number of electron 560.0000274 magnetization augmentation part 41.6525689 magnetization Broyden mixing: rms(total) = 0.11364E-01 rms(broyden)= 0.11353E-01 rms(prec ) = 0.12032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3005 7.5400 2.8363 2.8363 2.7952 2.7952 3.3868 2.2764 2.2764 2.3852 1.1790 1.1790 1.7065 1.0457 1.0457 0.3766 1.0848 1.0848 1.1152 1.1152 1.0483 1.0483 0.9499 0.9499 0.6201 0.6201 0.4401 0.4401 0.1032 0.7691 0.6870 0.6870 0.5346 0.5346 0.4244 0.4244 0.6225 0.5454 0.5454 0.3690 0.4489 0.4489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78010.90934523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84192196 PAW double counting = 81572.80636021 -81176.06002737 entropy T*S EENTRO = 0.03458808 eigenvalues EBANDS = -5180.84244531 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45723586 eV energy without entropy = -845.49182394 energy(sigma->0) = -845.46876522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 52) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.2784692E-04 (-0.5424008E-05) number of electron 560.0000274 magnetization augmentation part 41.6521048 magnetization Broyden mixing: rms(total) = 0.90106E-02 rms(broyden)= 0.90042E-02 rms(prec ) = 0.95781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2873 7.6126 2.9172 2.9172 2.8154 2.8154 3.3067 2.4069 2.2533 2.2533 1.7147 1.1129 1.1129 1.0587 1.0587 0.3817 1.0982 1.0982 1.1222 1.1222 1.1087 1.1087 0.9218 0.9218 0.4530 0.4530 0.6162 0.6162 0.1016 0.5378 0.5378 0.6977 0.6977 0.7822 0.4192 0.4192 0.6221 0.5388 0.5388 0.3888 0.4477 0.4477 0.5131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.02736721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84326682 PAW double counting = 81571.55220138 -81174.80569056 entropy T*S EENTRO = 0.03454453 eigenvalues EBANDS = -5180.72593047 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45726371 eV energy without entropy = -845.49180823 energy(sigma->0) = -845.46877855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 53) --------------------------------------- eigenvalue-minimisations : 2373 total energy-change (2. order) :-0.8071351E-04 (-0.1908370E-06) number of electron 560.0000274 magnetization augmentation part 41.6520951 magnetization Broyden mixing: rms(total) = 0.75989E-02 rms(broyden)= 0.75964E-02 rms(prec ) = 0.80955E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3273 7.7477 3.4053 3.4053 2.7460 2.7460 3.4882 2.3314 2.3314 2.3889 1.1542 1.1542 1.7201 1.0830 1.0830 1.1774 1.1774 0.3549 1.3616 1.3616 0.7825 0.7825 1.0418 1.0418 0.9479 0.9479 0.6177 0.6177 0.1018 0.4517 0.4517 0.6543 0.6543 0.7528 0.4453 0.4453 0.6031 0.6031 0.3272 0.5488 0.5488 0.5777 0.5128 0.3962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.08481949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84402502 PAW double counting = 81571.82360544 -81175.07615865 entropy T*S EENTRO = 0.03342183 eigenvalues EBANDS = -5180.66913038 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45734442 eV energy without entropy = -845.49076625 energy(sigma->0) = -845.46848503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 54) --------------------------------------- eigenvalue-minimisations : 4164 total energy-change (2. order) :-0.2307340E-03 (-0.2597547E-04) number of electron 560.0000274 magnetization augmentation part 41.6517403 magnetization Broyden mixing: rms(total) = 0.55562E-02 rms(broyden)= 0.55378E-02 rms(prec ) = 0.64746E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3205 7.8585 3.6663 3.1616 2.8173 2.8173 3.5668 2.4027 2.4027 2.3589 1.1606 1.1606 1.7236 1.0338 1.0338 1.1980 1.1980 0.3914 1.3347 1.3347 0.8367 0.8367 1.0572 1.0572 0.9163 0.9163 0.6206 0.6206 0.4399 0.4399 0.1022 0.8015 0.3388 0.3388 0.6226 0.6226 0.5923 0.5923 0.6145 0.6145 0.3804 0.4882 0.4882 0.5848 0.5583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.33396053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84877668 PAW double counting = 81569.92240616 -81173.17287405 entropy T*S EENTRO = 0.03089927 eigenvalues EBANDS = -5180.42453450 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45757516 eV energy without entropy = -845.48847442 energy(sigma->0) = -845.46787491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 55) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.8090593E-04 (-0.4831310E-04) number of electron 560.0000274 magnetization augmentation part 41.6514302 magnetization Broyden mixing: rms(total) = 0.48049E-02 rms(broyden)= 0.48002E-02 rms(prec ) = 0.56182E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 12.5484 5.7095 2.6439 1.8240 1.8240 2.2607 2.2607 1.8251 1.8251 0.6645 0.6645 1.5815 1.1134 1.1134 1.3333 1.3333 1.1349 1.0773 1.0773 0.7456 0.7456 0.3762 0.3762 0.4080 0.4080 0.6523 0.6523 0.0911 0.5750 0.5750 0.7649 0.7649 0.6690 0.6690 0.5562 0.5562 0.2745 0.2745 0.3344 0.5352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.27641552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84984432 PAW double counting = 81568.36113979 -81171.61137802 entropy T*S EENTRO = 0.03043495 eigenvalues EBANDS = -5180.48299340 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45765606 eV energy without entropy = -845.48809102 energy(sigma->0) = -845.46780105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 56) --------------------------------------- eigenvalue-minimisations : 3237 total energy-change (2. order) :-0.1730740E-03 (-0.5290143E-05) number of electron 560.0000274 magnetization augmentation part 41.6513902 magnetization Broyden mixing: rms(total) = 0.60590E-02 rms(broyden)= 0.60571E-02 rms(prec ) = 0.70794E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3619 12.9717 5.8328 2.6965 1.4194 1.7673 1.7673 2.2053 2.2053 1.8552 1.8552 1.6121 1.3871 1.3871 1.0971 1.0971 1.1604 0.7804 0.7804 0.4788 0.4788 0.1531 0.9808 0.9808 0.0017 0.6974 0.6974 0.0983 0.3672 0.3672 0.5717 0.5717 0.7740 0.7740 0.6756 0.6756 0.5220 0.5220 0.2643 0.3320 0.4099 0.5641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.54837844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84932660 PAW double counting = 81568.93184437 -81172.18101085 entropy T*S EENTRO = 0.02961902 eigenvalues EBANDS = -5180.21094164 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45782914 eV energy without entropy = -845.48744816 energy(sigma->0) = -845.46770214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 57) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1206437E-04 (-0.1102389E-04) number of electron 560.0000274 magnetization augmentation part 41.6515916 magnetization Broyden mixing: rms(total) = 0.69331E-02 rms(broyden)= 0.69328E-02 rms(prec ) = 0.79548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3392 12.9305 5.8501 2.6964 1.4539 1.7220 1.7220 2.1524 2.1524 1.9261 1.9261 1.5701 1.3683 1.3683 1.0973 1.0973 1.1822 0.1896 0.4804 0.4804 0.7991 0.7991 0.9610 0.9610 0.1417 0.1417 0.7230 0.7230 0.0871 0.3510 0.3510 0.7805 0.7805 0.5827 0.5827 0.6793 0.6793 0.5327 0.5327 0.3232 0.3232 0.4658 0.5781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.53677794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84927547 PAW double counting = 81568.97840821 -81172.22767457 entropy T*S EENTRO = 0.02974073 eigenvalues EBANDS = -5180.22250078 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45781707 eV energy without entropy = -845.48755780 energy(sigma->0) = -845.46773065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 58) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.2812927E-04 (-0.5494011E-06) number of electron 560.0000274 magnetization augmentation part 41.6516252 magnetization Broyden mixing: rms(total) = 0.68066E-02 rms(broyden)= 0.68065E-02 rms(prec ) = 0.78024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3383 13.1559 5.8497 2.6483 1.7845 1.7845 2.1590 2.1590 1.9002 1.9002 0.9230 0.9230 1.6262 1.1083 1.1083 1.3568 1.3568 1.1888 0.8099 0.8099 0.9513 0.9513 0.4632 0.4632 0.2367 0.2367 0.8083 0.8083 0.3588 0.3588 0.0835 0.7919 0.7919 0.6037 0.6037 0.6680 0.6680 0.5489 0.5489 0.2414 0.3301 0.4533 0.4533 0.5712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.51623365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84871807 PAW double counting = 81568.98345010 -81172.23259449 entropy T*S EENTRO = 0.02959544 eigenvalues EBANDS = -5180.24249248 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45784520 eV energy without entropy = -845.48744064 energy(sigma->0) = -845.46771035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 59) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.3901447E-04 (-0.4868217E-06) number of electron 560.0000274 magnetization augmentation part 41.6517585 magnetization Broyden mixing: rms(total) = 0.67830E-02 rms(broyden)= 0.67824E-02 rms(prec ) = 0.77126E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3608 13.2866 5.9812 2.6215 1.9790 1.9790 2.0677 2.0677 2.0526 2.0526 1.1361 1.1361 1.6602 1.2746 1.2746 1.3997 1.3997 1.1970 0.8307 0.8307 1.0816 1.0816 0.3808 0.3808 0.0585 0.8241 0.8241 0.0311 0.6857 0.6857 0.8078 0.8078 0.3342 0.3342 0.1415 0.5796 0.5796 0.6491 0.6491 0.5328 0.5328 0.2490 0.3130 0.5087 0.5934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.48323245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84730971 PAW double counting = 81570.08857230 -81173.33751338 entropy T*S EENTRO = 0.02941906 eigenvalues EBANDS = -5180.27415126 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45788421 eV energy without entropy = -845.48730327 energy(sigma->0) = -845.46769057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 60) --------------------------------------- eigenvalue-minimisations : 1833 total energy-change (2. order) : 0.1137963E-04 (-0.8930513E-06) number of electron 560.0000274 magnetization augmentation part 41.6517981 magnetization Broyden mixing: rms(total) = 0.69426E-02 rms(broyden)= 0.69425E-02 rms(prec ) = 0.78706E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2311 11.8742 3.0542 2.2475 2.2475 2.3233 1.4772 1.4772 2.0186 0.7775 0.7775 1.4696 1.4696 1.7135 1.2078 1.2078 1.2561 0.7232 0.7232 0.4870 0.4870 0.1857 0.1857 0.9676 0.9676 1.0170 0.0386 0.0962 0.3528 0.3528 0.4988 0.4988 0.6085 0.6085 0.5904 0.5904 0.7148 0.6528 0.3462 0.4750 0.4750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.48039798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84758934 PAW double counting = 81569.84613164 -81173.09511119 entropy T*S EENTRO = 0.02947823 eigenvalues EBANDS = -5180.27727469 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45787283 eV energy without entropy = -845.48735106 energy(sigma->0) = -845.46769891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 61) --------------------------------------- eigenvalue-minimisations : 2454 total energy-change (2. order) :-0.1908389E-03 (-0.1167979E-05) number of electron 560.0000274 magnetization augmentation part 41.6518016 magnetization Broyden mixing: rms(total) = 0.79641E-02 rms(broyden)= 0.79637E-02 rms(prec ) = 0.90062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2647 14.0171 3.0946 2.1036 2.1036 2.3215 2.0678 1.5293 1.5293 1.7469 1.3522 1.3522 1.4539 1.3342 1.3342 0.8247 0.8247 0.4442 0.4442 0.9883 0.9883 1.0096 0.2322 0.2322 0.3834 0.3834 0.5884 0.5884 0.1206 0.1782 0.1782 0.6072 0.6072 0.6112 0.6112 0.7184 0.4840 0.4840 0.5953 0.5953 0.3500 0.4411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.60099410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84498889 PAW double counting = 81571.54701502 -81174.79543308 entropy T*S EENTRO = 0.02888030 eigenvalues EBANDS = -5180.15423252 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45806367 eV energy without entropy = -845.48694398 energy(sigma->0) = -845.46769044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 62) --------------------------------------- eigenvalue-minimisations : 4209 total energy-change (2. order) :-0.2821347E-03 (-0.1942794E-04) number of electron 560.0000275 magnetization augmentation part 41.6523090 magnetization Broyden mixing: rms(total) = 0.90126E-02 rms(broyden)= 0.90055E-02 rms(prec ) = 0.10073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2196 12.6357 3.1537 1.9528 1.9528 2.3210 1.5903 1.5903 1.0259 2.0752 1.4024 1.4024 1.6631 1.4410 1.3566 1.3566 0.9799 0.9799 0.7840 0.7840 0.5389 0.5389 0.9946 0.1878 0.1878 0.5266 0.5266 0.2275 0.2275 0.2149 0.2149 0.6739 0.6739 0.6102 0.6102 0.1430 0.6846 0.6846 0.5141 0.5141 0.2888 0.4959 0.4959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.45014767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84218225 PAW double counting = 81571.98835185 -81175.23566457 entropy T*S EENTRO = 0.02815439 eigenvalues EBANDS = -5180.30293386 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45834581 eV energy without entropy = -845.48650020 energy(sigma->0) = -845.46773061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 63) --------------------------------------- eigenvalue-minimisations : 3003 total energy-change (2. order) : 0.1009269E-03 (-0.1305749E-04) number of electron 560.0000275 magnetization augmentation part 41.6525295 magnetization Broyden mixing: rms(total) = 0.97705E-02 rms(broyden)= 0.97701E-02 rms(prec ) = 0.10781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2191 12.8547 3.1567 1.7779 1.7779 1.8522 1.8522 2.2480 2.1429 0.9290 0.9290 1.4063 1.4063 1.6702 1.4412 1.3569 1.3569 0.8699 0.8699 1.0000 1.0000 0.9954 0.1758 0.1758 0.3708 0.3708 0.5555 0.5555 0.0782 0.0782 0.6957 0.6957 0.1966 0.1966 0.6798 0.6798 0.6335 0.6335 0.5610 0.5610 0.3824 0.3824 0.4490 0.4209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.40731241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84199669 PAW double counting = 81571.95461063 -81175.20232063 entropy T*S EENTRO = 0.02840521 eigenvalues EBANDS = -5180.34533618 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45824488 eV energy without entropy = -845.48665009 energy(sigma->0) = -845.46771329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 64) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.5711340E-04 (-0.1769611E-05) number of electron 560.0000275 magnetization augmentation part 41.6525822 magnetization Broyden mixing: rms(total) = 0.97641E-02 rms(broyden)= 0.97641E-02 rms(prec ) = 0.10807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2084 13.2587 3.1850 2.1463 2.1463 2.2324 2.0062 1.6590 1.6590 1.3302 1.3302 1.6999 1.4536 1.4536 1.4773 0.6053 0.6053 1.0387 1.0387 0.2388 0.7608 0.7608 1.0009 0.1613 0.1613 0.6000 0.6000 0.3717 0.3717 0.7745 0.7745 0.1609 0.1609 0.1817 0.1817 0.4101 0.4101 0.6706 0.6706 0.6271 0.6271 0.5955 0.5955 0.4879 0.4879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.43338119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84196573 PAW double counting = 81571.96230214 -81175.20984735 entropy T*S EENTRO = 0.02829267 eigenvalues EBANDS = -5180.31934581 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45830199 eV energy without entropy = -845.48659467 energy(sigma->0) = -845.46773289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 65) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) : 0.5061206E-04 (-0.3277681E-06) number of electron 560.0000275 magnetization augmentation part 41.6525997 magnetization Broyden mixing: rms(total) = 0.97981E-02 rms(broyden)= 0.97980E-02 rms(prec ) = 0.10815E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0144 2.2069 2.9390 2.5372 2.5372 2.4979 2.2929 2.0339 1.5717 1.5717 1.7003 0.5566 1.2550 1.2550 1.2481 1.2481 1.0870 1.0870 0.5925 0.5925 0.7061 0.7061 0.7155 0.7155 0.8052 0.8052 0.4859 0.4859 0.1137 0.1137 0.2447 0.2447 0.0749 0.1584 0.6044 0.5707 0.5707 0.4604 0.4604 0.3609 0.3609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.38479593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84196982 PAW double counting = 81572.01305348 -81175.26071913 entropy T*S EENTRO = 0.02839337 eigenvalues EBANDS = -5180.36786480 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45825138 eV energy without entropy = -845.48664475 energy(sigma->0) = -845.46771584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 66) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.8604659E-04 (-0.4212189E-05) number of electron 560.0000275 magnetization augmentation part 41.6522919 magnetization Broyden mixing: rms(total) = 0.99576E-02 rms(broyden)= 0.99569E-02 rms(prec ) = 0.11028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0329 3.9817 2.9701 2.4388 2.4388 2.4963 2.2994 1.5243 1.5243 1.9794 1.8660 1.2028 1.2028 1.1601 1.1601 1.0386 1.0386 1.0278 0.5764 0.5764 0.4677 0.4677 0.6737 0.6737 0.6680 0.6680 0.0967 0.0967 0.4996 0.4996 0.0052 0.2817 0.2817 0.1067 0.6867 0.6867 0.5857 0.5857 0.3405 0.3405 0.5660 0.5660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.37960970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84608160 PAW double counting = 81570.89278524 -81174.13946121 entropy T*S EENTRO = 0.02818557 eigenvalues EBANDS = -5180.37803073 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45833743 eV energy without entropy = -845.48652300 energy(sigma->0) = -845.46773262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 67) --------------------------------------- eigenvalue-minimisations : 2112 total energy-change (2. order) : 0.1140819E-03 (-0.1150051E-05) number of electron 560.0000275 magnetization augmentation part 41.6522429 magnetization Broyden mixing: rms(total) = 0.97530E-02 rms(broyden)= 0.97530E-02 rms(prec ) = 0.10766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0493 4.6592 2.9647 2.4203 2.4203 2.4885 2.3053 1.5170 1.5170 1.9974 1.8641 1.2187 1.2187 0.3059 1.0626 1.0626 1.0989 1.0989 0.7659 0.7659 0.5775 0.5775 0.9981 0.6852 0.6852 0.5359 0.5359 0.7490 0.7490 0.1256 0.1256 0.2178 0.2178 0.1272 0.2106 0.5059 0.5059 0.6752 0.6752 0.3421 0.3421 0.5768 0.5768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.33624917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84617515 PAW double counting = 81570.52697932 -81173.77394600 entropy T*S EENTRO = 0.02840401 eigenvalues EBANDS = -5180.42129846 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45822335 eV energy without entropy = -845.48662736 energy(sigma->0) = -845.46769135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 68) --------------------------------------- eigenvalue-minimisations : 2706 total energy-change (2. order) : 0.1737532E-03 (-0.3426982E-05) number of electron 560.0000275 magnetization augmentation part 41.6523243 magnetization Broyden mixing: rms(total) = 0.89444E-02 rms(broyden)= 0.89441E-02 rms(prec ) = 0.98631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0904 5.8953 2.9914 2.1943 2.1943 2.4896 2.3198 1.6070 1.6070 1.8277 1.8277 1.1247 1.1247 1.3783 1.3783 1.3282 1.2189 1.2189 0.2971 0.5742 0.5742 1.0542 0.8023 0.8023 0.6913 0.6913 0.5330 0.5330 0.1232 0.1232 0.2197 0.2197 0.7392 0.7392 0.1691 0.1691 0.5272 0.5272 0.6256 0.6256 0.3158 0.5353 0.5353 0.4137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.25491729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84564729 PAW double counting = 81570.90868887 -81174.15580329 entropy T*S EENTRO = 0.02879803 eigenvalues EBANDS = -5180.50217502 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45804959 eV energy without entropy = -845.48684762 energy(sigma->0) = -845.46764894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 69) --------------------------------------- eigenvalue-minimisations : 4497 total energy-change (2. order) : 0.5278734E-03 (-0.3722893E-04) number of electron 560.0000275 magnetization augmentation part 41.6522429 magnetization Broyden mixing: rms(total) = 0.73215E-02 rms(broyden)= 0.73169E-02 rms(prec ) = 0.80618E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1075 6.7220 2.9943 2.5035 2.1975 2.1975 2.3367 2.0149 1.5847 1.5847 1.8495 1.5081 1.5081 1.1534 1.1534 1.2072 1.2072 1.2314 0.2365 0.6295 0.6295 1.0517 0.1207 0.1207 0.7865 0.7865 0.6906 0.6906 0.5349 0.5349 0.2096 0.2096 0.1716 0.1716 0.6003 0.6003 0.6546 0.6546 0.6257 0.6257 0.6172 0.5474 0.5474 0.3161 0.4124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78010.95999599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84778617 PAW double counting = 81571.54916008 -81174.79680301 entropy T*S EENTRO = 0.03098258 eigenvalues EBANDS = -5180.80036336 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45752172 eV energy without entropy = -845.48850430 energy(sigma->0) = -845.46784925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 70) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.1553570E-04 (-0.7647291E-04) number of electron 560.0000275 magnetization augmentation part 41.6515777 magnetization Broyden mixing: rms(total) = 0.54295E-02 rms(broyden)= 0.54272E-02 rms(prec ) = 0.61035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9812 2.6893 2.6893 2.5473 2.3215 2.1321 0.9353 0.9353 1.8928 1.4185 1.4185 1.5977 1.5977 1.1725 1.1725 1.1643 1.1185 1.1185 0.4820 0.4820 0.6887 0.6887 0.8864 0.8864 0.7237 0.7237 0.8791 0.0777 0.0777 0.1883 0.1883 0.2268 0.2268 0.4736 0.4736 0.7348 0.2576 0.3495 0.6283 0.4554 0.5261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78010.87314029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84991705 PAW double counting = 81571.60107846 -81174.84858844 entropy T*S EENTRO = 0.03153843 eigenvalues EBANDS = -5180.89002321 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45750619 eV energy without entropy = -845.48904462 energy(sigma->0) = -845.46801900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 71) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.9313103E-04 (-0.5912093E-05) number of electron 560.0000275 magnetization augmentation part 41.6516230 magnetization Broyden mixing: rms(total) = 0.49386E-02 rms(broyden)= 0.49375E-02 rms(prec ) = 0.55379E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9786 2.6915 2.6915 2.5416 2.3739 0.9765 0.9765 2.1085 1.8913 1.5406 1.5406 1.5215 1.5215 1.1362 1.1362 1.1994 1.1114 1.1114 0.0705 0.0705 0.6889 0.6889 0.4681 0.4681 0.5374 0.5374 0.7092 0.7092 0.9238 0.9238 0.1391 0.1391 0.2761 0.2761 0.2666 0.6625 0.6625 0.3988 0.6868 0.6035 0.6035 0.5431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78010.98725137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84910564 PAW double counting = 81572.43674464 -81175.68399245 entropy T*S EENTRO = 0.03083097 eigenvalues EBANDS = -5180.77474856 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45759932 eV energy without entropy = -845.48843029 energy(sigma->0) = -845.46787631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 72) --------------------------------------- eigenvalue-minimisations : 2733 total energy-change (2. order) :-0.2867009E-04 (-0.3477218E-05) number of electron 560.0000275 magnetization augmentation part 41.6517492 magnetization Broyden mixing: rms(total) = 0.52284E-02 rms(broyden)= 0.52282E-02 rms(prec ) = 0.58540E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9692 1.3055 2.7096 2.7096 2.4916 2.3716 2.0987 1.6107 1.6107 1.9030 0.6015 1.4375 1.4375 1.1424 1.1424 1.2653 0.7445 0.7445 1.0984 1.0984 0.5010 0.5010 0.0812 0.0812 0.7111 0.7111 0.8821 0.8821 0.7261 0.7261 0.1413 0.1413 0.4946 0.4946 0.2729 0.2729 0.2668 0.6621 0.6621 0.3926 0.5450 0.5450 0.4898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.00198275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84883621 PAW double counting = 81572.58740484 -81175.83452168 entropy T*S EENTRO = 0.03067264 eigenvalues EBANDS = -5180.75974906 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45762799 eV energy without entropy = -845.48830062 energy(sigma->0) = -845.46785220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 73) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) : 0.2650211E-04 (-0.5110370E-06) number of electron 560.0000275 magnetization augmentation part 41.6517570 magnetization Broyden mixing: rms(total) = 0.52475E-02 rms(broyden)= 0.52475E-02 rms(prec ) = 0.58731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9875 2.7317 2.7317 2.5504 1.9055 1.9055 2.4088 0.9130 0.9130 2.0365 2.0365 1.0218 1.0218 1.3168 1.3168 1.2613 1.1432 1.1432 1.0853 1.0853 0.5382 0.5382 0.0722 0.0722 0.7239 0.7239 0.9170 0.9170 0.7522 0.7522 0.1434 0.1434 0.2544 0.2544 0.4106 0.4106 0.2669 0.6580 0.6580 0.6953 0.3952 0.5751 0.5751 0.4868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78010.98589955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84902468 PAW double counting = 81572.35525190 -81175.60244563 entropy T*S EENTRO = 0.03087483 eigenvalues EBANDS = -5180.77611952 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45760148 eV energy without entropy = -845.48847631 energy(sigma->0) = -845.46789309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 74) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) : 0.3309339E-04 (-0.2771575E-06) number of electron 560.0000274 magnetization augmentation part 41.6517619 magnetization Broyden mixing: rms(total) = 0.51823E-02 rms(broyden)= 0.51822E-02 rms(prec ) = 0.58043E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9982 2.6498 2.6498 2.4332 2.4332 1.8897 1.8897 2.0890 2.0890 1.0731 1.0731 1.3518 1.3518 1.0950 1.0950 1.5310 1.4161 1.0597 1.0597 1.0870 1.0870 0.4942 0.4942 0.7038 0.7038 0.7870 0.7870 0.0701 0.0701 0.3860 0.3860 0.1448 0.1448 0.8441 0.3297 0.3297 0.6844 0.6844 0.6313 0.6313 0.6634 0.2657 0.5138 0.3828 0.3828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78010.98212282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84915560 PAW double counting = 81572.21698695 -81175.46422822 entropy T*S EENTRO = 0.03112922 eigenvalues EBANDS = -5180.78020093 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45756839 eV energy without entropy = -845.48869761 energy(sigma->0) = -845.46794480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 75) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) : 0.2114984E-04 (-0.9262226E-06) number of electron 560.0000274 magnetization augmentation part 41.6517526 magnetization Broyden mixing: rms(total) = 0.50352E-02 rms(broyden)= 0.50351E-02 rms(prec ) = 0.56467E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9683 2.6307 2.6307 2.4607 2.2607 1.8721 1.8721 1.1959 1.1959 1.8491 1.6104 1.6104 1.2871 1.2871 1.1970 0.9148 0.9148 0.7151 0.7151 0.9435 0.9435 0.9402 0.7211 0.7211 0.5664 0.5664 0.4111 0.4111 0.2519 0.2519 0.0903 0.0903 0.1006 0.1006 0.1186 0.7873 0.6270 0.4989 0.4989 0.4226 0.4470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78010.98467607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84925645 PAW double counting = 81572.22639724 -81175.47363382 entropy T*S EENTRO = 0.03130240 eigenvalues EBANDS = -5180.77790526 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45754724 eV energy without entropy = -845.48884964 energy(sigma->0) = -845.46798137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 76) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1386613E-04 (-0.3956737E-06) number of electron 560.0000274 magnetization augmentation part 41.6517662 magnetization Broyden mixing: rms(total) = 0.49219E-02 rms(broyden)= 0.49219E-02 rms(prec ) = 0.55303E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9806 2.6856 2.6856 1.4018 1.4018 2.4487 2.1751 2.1751 1.7335 1.7335 1.5705 1.5705 1.2258 1.2258 1.2349 1.2349 1.2898 0.7414 0.7414 0.8247 0.8247 0.1202 0.9723 0.0974 0.0974 0.6219 0.6219 0.2159 0.2159 0.1446 0.1446 0.3875 0.3875 0.8068 0.5911 0.5911 0.3990 0.3990 0.6961 0.6961 0.5889 0.4829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.03195031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84874945 PAW double counting = 81571.75253926 -81174.99983458 entropy T*S EENTRO = 0.03119571 eigenvalues EBANDS = -5180.72997245 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45756111 eV energy without entropy = -845.48875682 energy(sigma->0) = -845.46795968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 77) --------------------------------------- eigenvalue-minimisations : 1941 total energy-change (2. order) :-0.2924743E-04 (-0.6363551E-07) number of electron 560.0000274 magnetization augmentation part 41.6517730 magnetization Broyden mixing: rms(total) = 0.50017E-02 rms(broyden)= 0.50016E-02 rms(prec ) = 0.56026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0006 2.0255 2.0255 2.6198 2.6198 2.5663 2.1190 2.1190 1.5769 1.5769 1.7334 1.7334 1.4598 1.1639 1.1639 1.2541 1.2541 0.7649 0.7649 0.8207 0.8207 0.9777 0.0818 0.1187 0.1187 0.2151 0.2151 0.6858 0.6858 0.4130 0.4130 0.1697 0.1697 0.4534 0.4534 0.8458 0.3455 0.3455 0.6977 0.6977 0.5673 0.5673 0.6037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.02926715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84847864 PAW double counting = 81572.13005694 -81175.37720488 entropy T*S EENTRO = 0.03097142 eigenvalues EBANDS = -5180.73233713 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45759035 eV energy without entropy = -845.48856178 energy(sigma->0) = -845.46791416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 78) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) :-0.4515813E-04 (-0.5895565E-06) number of electron 560.0000275 magnetization augmentation part 41.6517871 magnetization Broyden mixing: rms(total) = 0.51619E-02 rms(broyden)= 0.51618E-02 rms(prec ) = 0.57680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0165 2.3702 2.3702 2.6813 2.5697 2.5697 2.2044 2.2044 1.9925 1.8316 1.3925 1.3925 1.5647 1.2924 1.2924 1.1450 1.1450 0.7657 0.7657 0.8311 0.8311 0.1623 0.1623 0.5255 0.5255 0.0296 0.1944 0.1944 0.1566 0.1566 0.3830 0.3830 0.6748 0.6748 0.9754 0.8366 0.8366 0.2914 0.4508 0.4508 0.6162 0.6162 0.6044 0.5974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.03910655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84801948 PAW double counting = 81572.23615153 -81175.48315117 entropy T*S EENTRO = 0.03064230 eigenvalues EBANDS = -5180.72190291 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45763551 eV energy without entropy = -845.48827781 energy(sigma->0) = -845.46784961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 79) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) : 0.2289337E-04 (-0.6770618E-06) number of electron 560.0000274 magnetization augmentation part 41.6518070 magnetization Broyden mixing: rms(total) = 0.52563E-02 rms(broyden)= 0.52563E-02 rms(prec ) = 0.58694E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0049 2.0780 2.0780 2.7257 2.5709 2.5709 2.2031 2.2031 2.0796 1.8691 1.4500 1.4500 1.4995 0.4449 0.4449 1.2164 1.2164 1.2445 1.2445 0.7761 0.7761 0.5657 0.5657 0.8413 0.8413 0.0587 0.0587 0.2424 0.2424 0.1686 0.1686 0.3587 0.3587 0.6824 0.6824 0.9617 0.8389 0.8389 0.2924 0.5051 0.5051 0.5665 0.5665 0.6189 0.5443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.02792428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84826603 PAW double counting = 81572.26201735 -81175.50909055 entropy T*S EENTRO = 0.03081751 eigenvalues EBANDS = -5180.73341049 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45761262 eV energy without entropy = -845.48843012 energy(sigma->0) = -845.46788512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 80) --------------------------------------- eigenvalue-minimisations : 1680 total energy-change (2. order) : 0.2548120E-05 (-0.1391615E-06) number of electron 560.0000274 magnetization augmentation part 41.6518070 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.95454082 -Hartree energ DENC = -78011.02921271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.84827826 PAW double counting = 81572.42097879 -81175.66805484 entropy T*S EENTRO = 0.03083581 eigenvalues EBANDS = -5180.73214719 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.45761007 eV energy without entropy = -845.48844588 energy(sigma->0) = -845.46788867 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -90.1027 2 -90.1730 3 -89.9301 4 -89.9778 5 -89.8142 6 -90.1708 7 -90.1899 8 -89.9991 9 -90.1210 10 -89.9736 11 -89.9573 12 -90.1884 13 -90.1608 14 -90.0331 15 -90.2498 16 -90.1526 17 -90.8769 18 -89.9920 19 -90.1106 20 -90.1403 21 -90.1647 22 -90.0468 23 -90.0519 24 -90.4495 25 -89.9757 26 -90.3210 27 -90.1390 28 -90.9419 29 -90.5477 30 -90.3614 31 -90.8339 32 -75.5064 33 -76.0757 34 -76.0635 35 -75.7012 36 -76.5186 37 -75.8719 38 -76.0594 39 -75.5775 40 -76.0515 41 -75.9339 42 -76.0566 43 -75.3858 44 -76.0274 45 -76.0690 46 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2.00000 202 -4.1780 2.00000 203 -4.1737 2.00000 204 -4.1619 2.00000 205 -4.1578 2.00000 206 -4.1406 2.00000 207 -4.0983 2.00000 208 -4.0881 2.00000 209 -4.0487 2.00000 210 -3.9977 2.00000 211 -3.9862 2.00000 212 -3.9617 2.00000 213 -3.9346 2.00000 214 -3.9139 2.00000 215 -3.8836 2.00000 216 -3.8668 2.00000 217 -3.8528 2.00000 218 -3.8459 2.00000 219 -3.8225 2.00000 220 -3.7854 2.00000 221 -3.7424 2.00000 222 -3.7116 2.00000 223 -3.6855 2.00000 224 -3.6516 2.00000 225 -3.6367 2.00000 226 -3.6148 2.00000 227 -3.6051 2.00000 228 -3.5938 2.00000 229 -3.5772 2.00000 230 -3.5448 2.00000 231 -3.5280 2.00000 232 -3.5181 2.00000 233 -3.4611 2.00000 234 -3.4543 2.00000 235 -3.4348 2.00000 236 -3.4307 2.00000 237 -3.3954 2.00000 238 -3.3869 2.00000 239 -3.3772 2.00000 240 -3.3441 2.00000 241 -3.3402 2.00000 242 -3.2856 2.00000 243 -3.2800 2.00000 244 -3.2095 2.00000 245 -3.2017 2.00000 246 -3.2000 2.00000 247 -3.1799 2.00000 248 -3.1340 2.00000 249 -3.1248 2.00000 250 -3.1053 2.00000 251 -3.0878 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-0.012812 0.008900 -0.035023 6.38445 3.18246 9.61212 0.080271 -0.094123 0.110697 8.53081 4.35370 6.64493 -0.014364 -0.119184 -0.102088 8.96269 4.17862 13.72705 -0.036248 0.010716 0.062208 9.46665 3.22759 4.35691 0.086172 -0.021056 -0.066533 9.18737 3.20005 11.41404 1.131874 -0.306191 -1.794580 6.94432 3.96806 4.55966 -0.077963 0.017150 -0.054105 6.84807 4.25128 12.05072 0.041918 0.023904 0.053425 7.35881 0.96868 8.43178 -0.060751 0.015932 0.014827 6.50317 0.95194 15.25341 -0.236539 0.531056 0.149375 4.91743 1.83061 7.91856 0.036323 0.003768 0.015003 3.83336 1.44286 15.51936 0.277352 0.162794 0.064659 5.36508 4.78358 2.47861 -0.007780 0.016921 -0.062404 5.69316 5.66081 10.26478 -0.174518 0.101420 -0.391023 8.01512 6.79763 5.89224 -0.034485 0.069274 -0.061781 8.11676 6.99698 13.72259 -0.150070 -0.155715 0.277755 6.34351 7.18914 2.52059 0.010411 -0.000201 -0.038371 6.28342 8.11344 9.62901 -0.009041 0.089605 -0.120825 8.63301 9.22321 6.59846 0.005353 -0.058615 -0.049541 8.63553 9.53463 13.90511 -0.023060 -0.003130 0.014292 9.56397 8.15141 4.28599 0.095023 -0.018795 -0.053009 9.09184 8.09275 11.38789 -0.712751 0.327495 1.692114 7.04670 8.88143 4.49138 -0.093224 0.044423 -0.070941 6.72504 8.84168 12.16176 0.028401 0.002981 0.046605 7.52852 6.07982 8.43060 0.003697 -0.014931 -0.072305 6.43982 5.64076 15.37984 -0.025287 0.522805 1.072631 5.03364 6.65883 7.83177 -0.030361 0.016643 -0.110430 3.92790 5.98172 15.89795 0.898971 -0.178300 1.149943 5.42798 3.40940 16.27932 -0.564490 0.533856 0.212350 5.27794 2.63251 13.67172 -0.014474 -0.001980 0.229236 8.08964 7.60004 16.37362 -0.094410 -0.114675 -0.086647 1.18174 3.56564 15.76438 -0.038866 0.013771 0.022647 1.61279 6.29851 14.66354 -0.104375 0.166216 0.139235 6.74221 4.69768 17.91673 0.198359 -0.268989 0.682582 4.58146 5.94067 18.03742 0.806394 -1.005233 -1.385328 0.96997 1.11061 2.51920 0.000715 -0.021841 -0.001684 1.91101 2.92067 1.70578 0.006029 -0.015997 0.015842 0.89969 5.98315 2.57297 0.005477 -0.000744 0.005243 2.01151 7.69841 1.66639 -0.002110 -0.009850 0.032532 5.73694 0.83651 2.53741 0.004043 -0.015679 -0.016450 6.67964 2.59178 1.68331 0.003476 -0.011192 0.017842 5.73957 5.70577 2.54378 0.013652 0.010958 0.004819 6.73312 7.44186 1.66745 0.009007 -0.015825 0.026905 5.99062 2.22580 13.12629 -0.114558 -0.007030 0.094687 0.79254 0.14602 14.50101 -0.069191 -0.032115 -0.026323 7.48518 8.35872 16.28274 0.070069 -0.058574 -0.004764 1.44503 2.62177 15.80213 0.000840 0.025378 -0.031449 1.13512 5.98414 15.45006 -0.188074 -0.003837 0.110150 7.59956 5.11410 18.00244 0.491314 0.375312 -0.158052 4.92333 5.86401 18.94364 0.187626 -0.065611 -0.100925 3.72788 6.38676 16.83014 -0.154264 -0.382163 -1.004445 ----------------------------------------------------------------------------------- total drift: 0.049802 0.007270 0.053168 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.4576100711 eV energy without entropy= -845.4884458800 energy(sigma->0) = -845.46788867 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.986 0.502 2.118 4 0.627 0.982 0.503 2.113 5 0.622 0.992 0.527 2.141 6 0.619 0.975 0.509 2.103 7 0.600 0.907 0.454 1.962 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.627 0.988 0.508 2.123 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.516 2.117 13 0.619 0.974 0.508 2.102 14 0.625 0.991 0.520 2.136 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.950 0.473 2.043 18 0.629 0.982 0.501 2.112 19 0.623 0.989 0.520 2.132 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.227 22 0.619 0.988 0.526 2.134 23 0.621 0.988 0.524 2.133 24 0.615 0.913 0.437 1.965 25 0.629 0.982 0.500 2.112 26 0.615 0.966 0.503 2.084 27 0.617 0.980 0.518 2.116 28 0.600 0.894 0.435 1.929 29 0.623 0.954 0.472 2.049 30 0.617 0.939 0.463 2.020 31 0.585 0.814 0.370 1.769 32 1.238 2.974 0.009 4.221 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.975 0.006 4.217 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.234 2.990 0.006 4.230 40 1.235 2.990 0.006 4.231 41 1.235 2.973 0.005 4.213 42 1.234 2.992 0.005 4.231 43 1.236 3.003 0.006 4.245 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.962 0.006 4.203 48 1.239 2.973 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.238 2.988 0.006 4.232 52 1.238 2.972 0.010 4.220 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.232 3.002 0.005 4.240 58 1.234 2.993 0.005 4.231 59 1.233 2.993 0.005 4.231 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.242 2.943 0.006 4.191 63 1.239 2.972 0.009 4.220 64 1.235 2.992 0.006 4.232 65 1.234 2.998 0.006 4.237 66 1.243 2.990 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.002 0.005 4.240 70 1.242 2.996 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.234 74 1.237 2.999 0.006 4.243 75 1.232 3.005 0.005 4.242 76 1.242 2.938 0.006 4.186 77 1.231 3.005 0.005 4.241 78 1.243 2.968 0.007 4.218 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.962 0.004 4.195 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.238 85 1.232 2.999 0.005 4.237 86 1.234 2.949 0.005 4.188 87 1.229 3.010 0.004 4.243 88 1.238 2.960 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.244 2.928 0.006 4.177 93 1.231 3.007 0.005 4.243 94 1.232 2.983 0.007 4.222 95 1.226 2.964 0.004 4.194 96 1.244 2.975 0.010 4.230 97 1.244 2.947 0.011 4.202 98 1.245 2.956 0.011 4.212 99 1.245 2.966 0.011 4.221 100 1.240 2.976 0.010 4.226 101 1.246 2.909 0.009 4.164 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.153 111 0.148 0.006 0.000 0.155 112 0.152 0.006 0.000 0.158 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.158 115 0.156 0.006 0.000 0.163 116 0.154 0.006 0.000 0.160 117 0.126 0.005 0.000 0.131 -------------------------------------------------- tot 108.04 238.96 15.93 362.93 total amount of memory used by VASP MPI-rank0 426133. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12067. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1229.797 User time (sec): 908.898 System time (sec): 320.899 Elapsed time (sec): 1231.516 Maximum memory used (kb): 958904. Average memory used (kb): N/A Minor page faults: 470127 Major page faults: 0 Voluntary context switches: 50201