iterations/neb0_image06_iter9_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 2025.06.30 22:13:04 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 0.304 0.089 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 0.342 0.348 0.537- 43 1.64 39 1.64 35 1.65 41 1.67 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 0.595 0.617- 39 1.63 99 1.64 51 1.65 94 1.70 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 59 1.63 88 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.342 0.840 0.539- 57 1.61 51 1.62 55 1.63 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 0.813 0.122 0.617- 66 1.64 76 1.65 47 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 68 1.63 74 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 1.57 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 0.818 0.657 0.652- 97 1.63 92 1.64 82 1.66 62 1.68 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 0.965 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.544 0.214 0.651- 95 1.61 78 1.62 96 1.64 76 1.67 31 0.583 0.506 0.709- 92 1.67 95 1.69 100 1.75 94 2.18 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 0.304 0.187 0.552- 3 1.64 7 1.65 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 0.356 0.440 0.595- 10 1.63 7 1.64 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.67 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.195 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 0.073 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 1.68 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 0.376 0.688 0.562- 14 1.62 10 1.65 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 0.374 0.944 0.592- 3 1.62 14 1.63 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.61 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.184 0.866 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 0.927 0.541 0.678- 29 1.67 24 1.68 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 0.783 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 0.919 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 1.57 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.436 0.515- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.668 0.097 0.651- 17 1.65 30 1.67 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.394 0.149 0.663- 30 1.62 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 0.831 0.718 0.586- 28 1.65 24 1.66 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 0.593- 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 0.670 0.576 0.655- 24 1.64 31 1.67 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.400 0.616 0.681- 117 1.17 10 1.70 31 2.18 95 0.566 0.337 0.696- 30 1.61 31 1.69 96 0.543 0.271 0.584- 110 0.98 30 1.64 97 0.830 0.780 0.699- 112 0.97 24 1.63 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.164 0.647 0.625- 114 0.98 10 1.64 100 0.701 0.472 0.764- 115 1.01 31 1.75 101 0.456 0.625 0.774- 116 1.12 102 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 0.614 0.229 0.561- 96 0.98 111 0.082 0.016 0.619- 45 0.98 112 0.768 0.858 0.695- 97 0.97 113 0.148 0.269 0.674- 98 0.98 114 0.116 0.614 0.659- 99 0.98 115 0.792 0.520 0.770- 100 1.01 116 0.518 0.590 0.812- 101 1.12 117 0.367 0.680 0.721- 94 1.17 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 0.303637520 0.088734890 0.609114640 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342481060 0.348099120 0.536760490 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.322754230 0.595221900 0.616503050 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342410370 0.840208870 0.538957930 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.813370390 0.121508520 0.616654340 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.835021320 0.353146990 0.536035970 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.817862750 0.657347660 0.651623210 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.838013910 0.855919540 0.544836670 0.965104470 0.387419210 0.650613080 0.543623670 0.214181720 0.650513600 0.583221840 0.506008520 0.709225930 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.303592450 0.187384320 0.552473730 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.356434620 0.439653710 0.595334950 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.194869430 0.406525280 0.513905850 0.263719420 0.072158670 0.356370560 0.151416250 0.072534600 0.637297130 0.010392970 0.146599630 0.336202620 0.896398960 0.230541650 0.658080970 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.376420270 0.687545150 0.561888160 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374284950 0.943850250 0.591674030 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183546640 0.865679180 0.519612380 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.927209180 0.540676030 0.678355510 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.783088790 0.200339580 0.555934430 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.918768580 0.428709630 0.585998580 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.702684780 0.436230520 0.514561110 0.755190000 0.099409530 0.359906590 0.668121780 0.097138700 0.651096690 0.504645980 0.187864810 0.338000330 0.393837700 0.149305760 0.662614900 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.831124880 0.718417530 0.585844330 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.886084350 0.978071310 0.593498110 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.690148980 0.907367190 0.519277080 0.772605710 0.623934630 0.359856240 0.670448800 0.575842490 0.654944320 0.516571310 0.683355240 0.334295690 0.400416540 0.615828410 0.680898270 0.565511770 0.336747040 0.695755690 0.542641170 0.271400300 0.584464360 0.829635290 0.779999610 0.698834050 0.121012760 0.365740080 0.672921600 0.163928640 0.647347290 0.624858620 0.701347440 0.472036440 0.763649650 0.455633130 0.625100380 0.774401720 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 0.614483460 0.229187210 0.560905010 0.081702960 0.015503020 0.618918860 0.768399400 0.858086720 0.694984730 0.147768290 0.268935090 0.674257150 0.116110090 0.614040010 0.658830240 0.792081380 0.519997360 0.769870250 0.517821990 0.589585440 0.811593200 0.367015190 0.679767520 0.720996290 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 0.30363752 0.08873489 0.60911464 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34248106 0.34809912 0.53676049 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32275423 0.59522190 0.61650305 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34241037 0.84020887 0.53895793 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81337039 0.12150852 0.61665434 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83502132 0.35314699 0.53603597 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81786275 0.65734766 0.65162321 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83801391 0.85591954 0.54483667 0.96510447 0.38741921 0.65061308 0.54362367 0.21418172 0.65051360 0.58322184 0.50600852 0.70922593 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30359245 0.18738432 0.55247373 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35643462 0.43965371 0.59533495 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19486943 0.40652528 0.51390585 0.26371942 0.07215867 0.35637056 0.15141625 0.07253460 0.63729713 0.01039297 0.14659963 0.33620262 0.89639896 0.23054165 0.65808097 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37642027 0.68754515 0.56188816 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37428495 0.94385025 0.59167403 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18354664 0.86567918 0.51961238 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92720918 0.54067603 0.67835551 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78308879 0.20033958 0.55593443 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91876858 0.42870963 0.58599858 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70268478 0.43623052 0.51456111 0.75519000 0.09940953 0.35990659 0.66812178 0.09713870 0.65109669 0.50464598 0.18786481 0.33800033 0.39383770 0.14930576 0.66261490 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.83112488 0.71841753 0.58584433 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88608435 0.97807131 0.59349811 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.69014898 0.90736719 0.51927708 0.77260571 0.62393463 0.35985624 0.67044880 0.57584249 0.65494432 0.51657131 0.68335524 0.33429569 0.40041654 0.61582841 0.68089827 0.56551177 0.33674704 0.69575569 0.54264117 0.27140030 0.58446436 0.82963529 0.77999961 0.69883405 0.12101276 0.36574008 0.67292160 0.16392864 0.64734729 0.62485862 0.70134744 0.47203644 0.76364965 0.45563313 0.62510038 0.77440172 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 0.61448346 0.22918721 0.56090501 0.08170296 0.01550302 0.61891886 0.76839940 0.85808672 0.69498473 0.14776829 0.26893509 0.67425715 0.11611009 0.61404001 0.65883024 0.79208138 0.51999736 0.76987025 0.51782199 0.58958544 0.81159320 0.36701519 0.67976752 0.72099629 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.95874116 0.86466116 14.27014287 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33724504 3.39198922 12.57505300 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.14502050 5.80003266 14.44323617 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33655622 8.18726410 12.62653392 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.92574136 1.18401790 14.44678055 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13671495 3.44117728 12.55807917 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.96951635 6.40540595 15.26602004 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.16587570 8.34035389 12.76425916 9.40428679 3.77513676 15.24235504 5.29724300 2.08705522 15.24002446 5.68310024 4.93070894 16.61551814 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.95830198 1.82593278 12.94317775 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.47321300 4.28412644 13.94731670 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.89887008 3.96131242 12.03962180 2.56976642 0.70313717 8.34893544 1.47544839 0.70680035 14.93039323 0.10127243 1.42851371 7.87644740 8.73479831 2.24647161 15.41731038 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.66795957 6.69965996 13.16373601 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64715232 9.19717887 13.86154984 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78853720 8.43545495 12.17331256 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 9.03502296 5.26852025 15.89229581 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.63066776 1.95217298 13.02425393 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.95277505 4.17748382 13.72858721 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.84718536 4.25076978 12.05497303 7.35881302 0.96867827 8.43177642 6.51039242 0.94655058 15.25368490 4.91743192 1.83061483 7.91856357 3.83768058 1.45488310 15.52352984 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.09874679 7.00049031 13.72497349 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.63428945 9.53063983 13.90428380 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72503251 8.84167626 12.16545726 7.52851727 6.07981869 8.43059684 6.53306765 5.61119349 15.34382595 5.03363615 6.65883213 7.83177245 3.90178690 6.00082909 15.95186678 5.51052765 3.28137092 16.29994166 5.28766921 2.64461137 13.69264400 8.08423175 7.60056580 16.37206050 1.17918706 3.56388838 15.76499191 1.59737313 6.30795914 14.63898779 6.83415389 4.59967412 17.89053963 4.43983502 6.09117813 18.14243569 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 5.98772347 2.23327351 13.14070308 0.79613979 0.15106639 14.49983300 7.48752964 8.36147159 16.28187986 1.43990150 2.62058958 15.79628075 1.13141387 5.98340235 15.43486404 7.71829443 5.06702067 18.03627386 5.04582317 5.74510919 19.01374578 3.57631346 6.62387224 16.89127036 -------------------------------------------------------------------------------------------------------- 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 426134. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12068. 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) : 0.4222473E+04 (-0.2384123E+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 = 45953.72651829 -Hartree energ DENC = -76091.23365553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.51721431 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02071931 eigenvalues EBANDS = -1911.61723361 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4222.47347918 eV energy without entropy = 4222.45275987 energy(sigma->0) = 4222.46657274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3369 total energy-change (2. order) :-0.4647213E+04 (-0.4550530E+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 = 45953.72651829 -Hartree energ DENC = -76091.23365553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.51721431 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01809623 eigenvalues EBANDS = -6558.82766412 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -424.73957441 eV energy without entropy = -424.75767064 energy(sigma->0) = -424.74560649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5141279E+03 (-0.5117554E+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 = 45953.72651829 -Hartree energ DENC = -76091.23365553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.51721431 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01187249 eigenvalues EBANDS = -7072.94938147 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -938.86751549 eV energy without entropy = -938.87938799 energy(sigma->0) = -938.87147299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1241538E+02 (-0.1237013E+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 = 45953.72651829 -Hartree energ DENC = -76091.23365553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.51721431 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01182386 eigenvalues EBANDS = -7085.36471109 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -951.28289375 eV energy without entropy = -951.29471761 energy(sigma->0) = -951.28683503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.3984872E+00 (-0.3979872E+00) number of electron 560.0000396 magnetization augmentation part 51.7978243 magnetization Broyden mixing: rms(total) = 0.80830E+01 rms(broyden)= 0.80774E+01 rms(prec ) = 0.83963E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -76091.23365553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1715.51721431 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01181714 eigenvalues EBANDS = -7085.76319156 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -951.68138094 eV energy without entropy = -951.69319808 energy(sigma->0) = -951.68531999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) : 0.1075780E+03 (-0.4710954E+02) number of electron 560.0000336 magnetization augmentation part 42.0719506 magnetization Broyden mixing: rms(total) = 0.37458E+01 rms(broyden)= 0.37435E+01 rms(prec ) = 0.37788E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1247 1.1247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77394.62969638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1798.10203644 PAW double counting = 45665.77057934 -45268.94408653 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5734.85747981 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -844.10336175 eV energy without entropy = -844.11495766 energy(sigma->0) = -844.10722705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) : 0.4728314E+00 (-0.1444267E+01) number of electron 560.0000337 magnetization augmentation part 41.4742527 magnetization Broyden mixing: rms(total) = 0.14613E+01 rms(broyden)= 0.14610E+01 rms(prec ) = 0.14895E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2676 1.2676 1.2676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77594.43995612 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1808.46212651 PAW double counting = 64809.24401890 -64411.90723060 entropy T*S EENTRO = 0.01213152 eigenvalues EBANDS = -5545.44530988 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.63053038 eV energy without entropy = -843.64266190 energy(sigma->0) = -843.63457422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3323205E+00 (-0.9757890E-01) number of electron 560.0000336 magnetization augmentation part 41.6339626 magnetization Broyden mixing: rms(total) = 0.60590E+00 rms(broyden)= 0.60588E+00 rms(prec ) = 0.62329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5186 1.0722 1.0722 2.4115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77694.81296561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1812.57414393 PAW double counting = 74719.03216906 -74321.79061589 entropy T*S EENTRO = 0.01159607 eigenvalues EBANDS = -5448.75622672 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.29820987 eV energy without entropy = -843.30980594 energy(sigma->0) = -843.30207523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.3971641E-01 (-0.3989057E-01) number of electron 560.0000337 magnetization augmentation part 41.6030693 magnetization Broyden mixing: rms(total) = 0.93057E-01 rms(broyden)= 0.92993E-01 rms(prec ) = 0.10546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4243 2.5329 1.1433 1.1433 0.8778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77811.32553617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1817.83407263 PAW double counting = 82069.36519076 -81672.55750918 entropy T*S EENTRO = 0.01161967 eigenvalues EBANDS = -5337.03002045 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.25849346 eV energy without entropy = -843.27011313 energy(sigma->0) = -843.26236668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.2798443E-02 (-0.7021524E-02) number of electron 560.0000337 magnetization augmentation part 41.5512743 magnetization Broyden mixing: rms(total) = 0.64654E-01 rms(broyden)= 0.64627E-01 rms(prec ) = 0.73657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3825 2.5617 1.5705 0.9910 0.9910 0.7985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77839.67567486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1818.75591803 PAW double counting = 82266.08507675 -81869.31562880 entropy T*S EENTRO = 0.01160084 eigenvalues EBANDS = -5309.56067625 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.25569501 eV energy without entropy = -843.26729586 energy(sigma->0) = -843.25956196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.2467433E-02 (-0.9743431E-03) number of electron 560.0000337 magnetization augmentation part 41.5563168 magnetization Broyden mixing: rms(total) = 0.32343E-01 rms(broyden)= 0.32338E-01 rms(prec ) = 0.42261E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4423 2.5529 2.1796 0.9705 0.9705 0.9901 0.9901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77856.05251493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1818.95035303 PAW double counting = 81915.34518496 -81518.48120376 entropy T*S EENTRO = 0.01160028 eigenvalues EBANDS = -5293.47033645 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.25322758 eV energy without entropy = -843.26482786 energy(sigma->0) = -843.25709434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.2459934E-02 (-0.5089462E-03) number of electron 560.0000337 magnetization augmentation part 41.5571480 magnetization Broyden mixing: rms(total) = 0.12381E-01 rms(broyden)= 0.12370E-01 rms(prec ) = 0.22775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4935 2.9155 2.5110 1.1645 1.1645 0.9432 0.8778 0.8778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77873.32965518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.09476003 PAW double counting = 81598.56932041 -81201.64293073 entropy T*S EENTRO = 0.01160308 eigenvalues EBANDS = -5276.39755455 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.25076765 eV energy without entropy = -843.26237073 energy(sigma->0) = -843.25463534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.8029861E-03 (-0.4407521E-03) number of electron 560.0000337 magnetization augmentation part 41.5607642 magnetization Broyden mixing: rms(total) = 0.12927E-01 rms(broyden)= 0.12920E-01 rms(prec ) = 0.17905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4586 2.9400 2.5620 1.1084 1.1084 1.1497 1.1497 0.8254 0.8254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77889.00639711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.18275796 PAW double counting = 81470.87916320 -81073.90577013 entropy T*S EENTRO = 0.01160127 eigenvalues EBANDS = -5260.85661510 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.25157063 eV energy without entropy = -843.26317191 energy(sigma->0) = -843.25543772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.2741091E-02 (-0.2002398E-03) number of electron 560.0000337 magnetization augmentation part 41.5585472 magnetization Broyden mixing: rms(total) = 0.88869E-02 rms(broyden)= 0.88808E-02 rms(prec ) = 0.12609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4265 3.0337 2.5464 1.5629 1.0866 1.0866 1.0634 0.8267 0.8267 0.8057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77896.84438410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.21507749 PAW double counting = 81512.17046564 -81115.20418533 entropy T*S EENTRO = 0.01160246 eigenvalues EBANDS = -5253.04657717 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.25431172 eV energy without entropy = -843.26591418 energy(sigma->0) = -843.25817921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3199352E-02 (-0.5778238E-04) number of electron 560.0000337 magnetization augmentation part 41.5584123 magnetization Broyden mixing: rms(total) = 0.41804E-02 rms(broyden)= 0.41773E-02 rms(prec ) = 0.71351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6837 4.8240 2.7789 2.4937 1.0359 1.0359 1.0872 1.0872 0.8759 0.8090 0.8090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77904.27658618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.24151651 PAW double counting = 81572.36901372 -81175.40395893 entropy T*S EENTRO = 0.01160282 eigenvalues EBANDS = -5245.64278830 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.25751108 eV energy without entropy = -843.26911389 energy(sigma->0) = -843.26137868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3003 total energy-change (2. order) :-0.3820093E-02 (-0.8987594E-04) number of electron 560.0000337 magnetization augmentation part 41.5575408 magnetization Broyden mixing: rms(total) = 0.39672E-02 rms(broyden)= 0.39642E-02 rms(prec ) = 0.46469E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6925 5.3837 2.6746 2.5113 1.0368 1.0368 1.2255 1.0762 0.9735 0.9735 0.8630 0.8630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77913.03793919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.26635412 PAW double counting = 81619.02064458 -81222.05983702 entropy T*S EENTRO = 0.01160277 eigenvalues EBANDS = -5236.90584572 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.26133117 eV energy without entropy = -843.27293394 energy(sigma->0) = -843.26519876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1251358E-02 (-0.3625858E-04) number of electron 560.0000337 magnetization augmentation part 41.5572298 magnetization Broyden mixing: rms(total) = 0.24968E-02 rms(broyden)= 0.24936E-02 rms(prec ) = 0.30011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6477 5.6529 2.7041 2.4620 1.6568 1.0474 1.0474 1.0131 1.0131 0.8813 0.8813 0.7067 0.7067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77914.41450037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.26718813 PAW double counting = 81597.25073441 -81200.28921363 entropy T*S EENTRO = 0.01160281 eigenvalues EBANDS = -5235.53208317 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.26258253 eV energy without entropy = -843.27418534 energy(sigma->0) = -843.26645013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2634 total energy-change (2. order) :-0.6163526E-03 (-0.3217840E-05) number of electron 560.0000337 magnetization augmentation part 41.5571816 magnetization Broyden mixing: rms(total) = 0.16698E-02 rms(broyden)= 0.16696E-02 rms(prec ) = 0.20530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7674 6.5219 2.9001 2.4337 2.4337 0.9373 0.9373 1.0909 1.0909 1.0460 1.0460 0.8669 0.8358 0.8358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77914.91198115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.26360128 PAW double counting = 81589.95790033 -81192.99636735 entropy T*S EENTRO = 0.01160279 eigenvalues EBANDS = -5235.03164406 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.26319888 eV energy without entropy = -843.27480167 energy(sigma->0) = -843.26706648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2715 total energy-change (2. order) :-0.6524185E-03 (-0.4725752E-05) number of electron 560.0000337 magnetization augmentation part 41.5574921 magnetization Broyden mixing: rms(total) = 0.70248E-03 rms(broyden)= 0.70133E-03 rms(prec ) = 0.89804E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8098 7.2600 3.3475 2.5712 2.3907 1.2598 1.0194 1.0194 1.0587 1.0587 0.9683 0.8311 0.8311 0.8603 0.8603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77915.50462694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.25769616 PAW double counting = 81588.39030801 -81191.42836599 entropy T*S EENTRO = 0.01160274 eigenvalues EBANDS = -5234.43415457 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.26385130 eV energy without entropy = -843.27545404 energy(sigma->0) = -843.26771888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2067 total energy-change (2. order) :-0.1745476E-03 (-0.1981387E-05) number of electron 560.0000337 magnetization augmentation part 41.5576876 magnetization Broyden mixing: rms(total) = 0.47987E-03 rms(broyden)= 0.47936E-03 rms(prec ) = 0.59297E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8225 7.6175 3.5897 2.6751 2.4003 1.4727 1.1161 1.1161 0.9890 0.9890 1.0359 1.0359 0.8547 0.8547 0.7952 0.7952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77915.65064403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.25652195 PAW double counting = 81590.32645998 -81193.36442078 entropy T*S EENTRO = 0.01160279 eigenvalues EBANDS = -5234.28723505 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.26402585 eV energy without entropy = -843.27562863 energy(sigma->0) = -843.26789344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.7561684E-04 (-0.6834686E-06) number of electron 560.0000337 magnetization augmentation part 41.5576332 magnetization Broyden mixing: rms(total) = 0.34062E-03 rms(broyden)= 0.34051E-03 rms(prec ) = 0.40184E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8396 7.6744 3.9097 2.7484 2.3937 2.0442 1.1857 1.1857 0.9990 0.9990 1.0379 1.0379 0.8516 0.8489 0.8489 0.8346 0.8346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77915.69683629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.25813962 PAW double counting = 81590.11790503 -81193.15544642 entropy T*S EENTRO = 0.01160279 eigenvalues EBANDS = -5234.24315548 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.26410146 eV energy without entropy = -843.27570426 energy(sigma->0) = -843.26796906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3321893E-04 (-0.3643932E-06) number of electron 560.0000337 magnetization augmentation part 41.5576076 magnetization Broyden mixing: rms(total) = 0.22506E-03 rms(broyden)= 0.22497E-03 rms(prec ) = 0.25806E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8652 7.8818 4.3870 2.8468 2.5075 2.0304 1.1197 1.1197 1.2621 1.0342 1.0342 1.0953 1.0953 0.9361 0.8562 0.8562 0.8232 0.8232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77915.69861961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.25869863 PAW double counting = 81590.57964097 -81193.61679175 entropy T*S EENTRO = 0.01160279 eigenvalues EBANDS = -5234.24235500 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.26413468 eV energy without entropy = -843.27573747 energy(sigma->0) = -843.26800228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1049398E-04 (-0.1638825E-06) number of electron 560.0000337 magnetization augmentation part 41.5575601 magnetization Broyden mixing: rms(total) = 0.12955E-03 rms(broyden)= 0.12946E-03 rms(prec ) = 0.14648E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8606 7.8575 4.7309 2.9573 2.5208 2.1410 1.6545 1.1431 1.1431 1.0175 1.0175 1.1076 1.1076 0.9780 0.8379 0.8379 0.8150 0.8150 0.8094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77915.70950324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.25926747 PAW double counting = 81590.48003585 -81193.51712691 entropy T*S EENTRO = 0.01160281 eigenvalues EBANDS = -5234.23211043 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.26414518 eV energy without entropy = -843.27574798 energy(sigma->0) = -843.26801278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.2715555E-05 (-0.9971682E-07) number of electron 560.0000337 magnetization augmentation part 41.5575601 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45953.72651829 -Hartree energ DENC = -77915.71226549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.25939543 PAW double counting = 81590.62586715 -81193.66294898 entropy T*S EENTRO = 0.01160281 eigenvalues EBANDS = -5234.22948809 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -843.26414789 eV energy without entropy = -843.27575070 energy(sigma->0) = -843.26801549 -------------------------------------------------------------------------------------------------------- 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 -90.2793 2 -90.2912 3 -90.2000 4 -89.9839 5 -90.0594 6 -90.2327 7 -90.4393 8 -90.1758 9 -90.2388 10 -90.2403 11 -89.9598 12 -90.3834 13 -90.2212 14 -90.2368 15 -90.4198 16 -90.2703 17 -91.0695 18 -89.9960 19 -90.3468 20 -90.2028 21 -90.3601 22 -90.2142 23 -90.1690 24 -90.5687 25 -89.9778 26 -90.5223 27 -90.1986 28 -91.1425 29 -90.6939 30 -90.4214 31 -91.0865 32 -75.4815 33 -76.2653 34 -76.1532 35 -76.0336 36 -76.4943 37 -76.0924 38 -76.1478 39 -75.9628 40 -76.0813 41 -76.2399 42 -76.0906 43 -75.7604 44 -76.1766 45 -76.2789 46 -76.1778 47 -76.5698 48 -75.5091 49 -75.9821 50 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0.141358 1.07195 8.73013 3.43572 0.006562 -0.004815 -0.000011 0.82611 8.53496 10.86184 0.279567 -0.125929 -0.058300 3.47007 8.49364 5.35472 -0.006916 -0.038995 -0.055617 3.33656 8.18726 12.62653 -0.030575 0.011649 -0.052548 6.05402 1.68671 9.06180 0.028748 -0.051486 -0.176660 8.43817 0.96283 7.22206 0.072379 -0.023208 -0.073203 7.92574 1.18402 14.44678 0.073899 0.096838 0.069557 5.77992 3.59475 3.48153 0.051304 -0.010792 0.016069 5.81259 4.13731 10.80144 -0.183158 0.833268 -0.166819 8.21829 3.38571 5.37797 0.023141 0.044568 -0.052876 8.13671 3.44118 12.55808 -0.106723 0.011803 0.045175 6.12592 6.61369 9.02469 -0.053894 -0.064509 0.136423 8.50051 5.89070 7.14882 0.054962 0.026930 0.051096 7.96952 6.40541 15.26602 -0.357066 -0.339053 0.118538 5.85112 8.47203 3.45956 0.037926 -0.000743 0.028139 5.71534 9.01134 10.85393 0.387240 -0.658167 0.627388 8.31669 8.28469 5.30648 -0.001172 0.012713 -0.079336 8.16588 8.34035 12.76426 -0.021580 0.021163 0.044167 9.40429 3.77514 15.24236 -0.211057 0.034580 0.109281 5.29724 2.08706 15.24002 0.080985 0.422491 0.267956 5.68310 4.93071 16.61552 0.408626 0.612432 2.596862 0.66226 0.16681 2.42295 -0.010222 -0.014398 0.006771 0.75887 0.29854 10.27441 -0.120065 0.018455 -0.090111 2.90234 2.36454 6.28998 0.002326 0.016128 0.021052 2.95830 1.82593 12.94318 0.000309 0.033563 -0.007146 1.46938 2.63659 2.52250 0.007612 0.035766 -0.001753 1.48663 2.71351 9.72389 -0.021789 -0.150749 -0.090037 4.03951 4.78911 6.27773 0.021882 -0.080744 -0.020712 3.47321 4.28413 13.94732 0.076879 0.480769 0.499908 4.49760 3.02877 4.31449 0.031585 -0.021038 -0.003371 4.33448 3.67200 11.26242 -0.494441 -0.671017 1.305975 2.13493 4.26225 4.55615 -0.042858 0.020967 0.006546 1.89887 3.96131 12.03962 0.054469 0.023135 0.064329 2.56977 0.70314 8.34894 0.032460 -0.002589 -0.031120 1.47545 0.70680 14.93039 -0.014409 -0.010749 -0.023143 0.10127 1.42851 7.87645 -0.036809 0.025640 -0.040593 8.73480 2.24647 15.41731 -0.001767 0.000027 -0.047992 0.45962 5.08884 2.57202 -0.006256 -0.007434 0.014164 0.65559 5.15467 10.10537 -0.242852 0.142152 -0.418571 2.96912 7.25033 6.28584 -0.015472 0.054954 -0.021296 3.66796 6.69966 13.16374 0.016575 -0.158028 0.402858 1.58035 7.44972 2.50044 0.003674 -0.006947 0.004466 1.36834 7.60243 9.65692 -0.029710 0.110653 0.024995 4.07443 9.68731 6.28742 0.021190 -0.036063 0.008016 3.64715 9.19718 13.86155 0.015328 -0.026280 0.003189 4.60886 7.90561 4.34981 0.019651 0.002821 0.013341 4.25067 8.49844 11.33230 0.317979 0.139245 -0.313151 2.24022 9.12930 4.50392 -0.027868 0.024214 0.012406 1.78854 8.43545 12.17331 0.034214 -0.018095 0.035982 2.66471 5.64461 8.39878 0.058027 0.020805 -0.075843 0.24468 6.27738 7.66230 -0.014084 0.059999 -0.079888 9.03502 5.26852 15.89230 0.035719 -0.010166 0.003080 5.40179 9.64412 2.45033 0.006953 -0.016306 -0.000121 5.57307 0.80063 10.34514 0.082499 -0.046535 0.226266 7.93010 1.91788 6.01076 -0.026910 0.031245 0.025275 7.63067 1.95217 13.02425 0.010108 -0.028961 -0.007167 6.30340 2.32626 2.53849 -0.015594 0.020338 0.000789 6.38445 3.18246 9.61212 0.067890 -0.066230 0.163737 8.53081 4.35370 6.64493 -0.008154 -0.095258 -0.048997 8.95278 4.17748 13.72859 0.060691 0.040534 -0.020618 9.46665 3.22759 4.35691 0.060336 -0.028821 -0.014811 9.18737 3.20005 11.41404 1.211095 -0.324260 -1.865259 6.94432 3.96806 4.55966 -0.050969 0.014963 0.000470 6.84719 4.25077 12.05497 -0.035938 0.010126 -0.047398 7.35881 0.96868 8.43178 -0.082162 0.024852 0.063031 6.51039 0.94655 15.25368 0.005031 -0.121631 -0.037501 4.91743 1.83061 7.91856 0.059518 0.012032 0.066387 3.83768 1.45488 15.52353 -0.233124 -0.250156 -0.061961 5.36508 4.78358 2.47861 -0.006527 0.001956 -0.021251 5.69316 5.66081 10.26478 -0.187610 0.055103 -0.340275 8.01512 6.79763 5.89224 -0.030156 0.044564 -0.010221 8.09875 7.00049 13.72497 0.112357 0.065610 -0.123201 6.34351 7.18914 2.52059 0.007786 0.013698 0.001277 6.28342 8.11344 9.62901 -0.010335 0.106887 -0.077839 8.63301 9.22321 6.59846 0.009808 -0.033693 0.004815 8.63429 9.53064 13.90428 0.003024 0.024074 -0.005643 9.56397 8.15141 4.28599 0.067678 -0.026191 -0.000718 9.09184 8.09275 11.38789 -0.723737 0.295309 1.684252 7.04670 8.88143 4.49138 -0.066640 0.044240 -0.017021 6.72503 8.84168 12.16546 -0.052332 0.017518 -0.042041 7.52852 6.07982 8.43060 -0.015162 -0.010509 -0.022832 6.53307 5.61119 15.34383 -0.983088 -0.014649 0.457845 5.03364 6.65883 7.83177 -0.007673 0.019266 -0.061610 3.90179 6.00083 15.95187 -0.438869 0.643559 0.177476 5.51053 3.28137 16.29994 -0.595361 1.534609 0.056986 5.28767 2.64461 13.69264 -0.065833 -0.030953 -0.197615 8.08423 7.60057 16.37206 0.091807 0.088235 0.076322 1.17919 3.56389 15.76499 0.103164 0.021960 -0.027958 1.59737 6.30796 14.63899 0.192446 -0.110977 0.122866 6.83415 4.59967 17.89054 0.329683 1.045249 -0.422841 4.43984 6.09118 18.14244 4.000726 -2.857378 1.909516 0.96997 1.11061 2.51920 0.002291 -0.015557 -0.010400 1.91101 2.92067 1.70578 0.006860 -0.015852 0.000327 0.89969 5.98315 2.57297 0.008745 0.006503 -0.005942 2.01151 7.69841 1.66639 -0.000377 -0.012893 0.014576 5.73694 0.83651 2.53741 0.004421 -0.012027 -0.025847 6.67964 2.59178 1.68331 0.001818 -0.011513 0.003621 5.73957 5.70577 2.54378 0.014093 0.016028 -0.006922 6.73312 7.44186 1.66745 0.006316 -0.018094 0.009580 5.98772 2.23327 13.14070 0.038147 -0.013137 -0.080113 0.79614 0.15107 14.49983 -0.014898 0.005056 0.003873 7.48753 8.36147 16.28188 -0.018261 0.029346 0.027208 1.43990 2.62059 15.79628 0.025795 -0.037150 0.014021 1.13141 5.98340 15.43486 -0.057606 0.049837 -0.023497 7.71829 5.06702 18.03627 -1.737341 -0.392669 -0.577857 5.04582 5.74511 19.01375 -2.398736 1.577156 -3.082814 3.57631 6.62387 16.89127 1.650029 -2.591983 -2.292714 ----------------------------------------------------------------------------------- total drift: 0.051341 0.010573 0.003122 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -843.2641478914 eV energy without entropy= -843.2757507011 energy(sigma->0) = -843.26801549 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.987 0.504 2.122 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.605 0.924 0.470 1.999 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.622 0.947 0.463 2.032 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.975 0.508 2.102 14 0.626 0.993 0.522 2.141 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.475 2.046 18 0.629 0.982 0.501 2.112 19 0.622 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.637 1.036 0.561 2.234 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.940 0.465 2.022 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.501 2.082 27 0.617 0.981 0.518 2.116 28 0.600 0.897 0.437 1.935 29 0.623 0.954 0.472 2.049 30 0.629 0.986 0.505 2.120 31 0.594 0.763 0.316 1.673 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.979 0.006 4.220 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 4.233 39 1.235 2.992 0.006 4.232 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.008 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.958 0.006 4.200 48 1.239 2.972 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 2.983 0.006 4.227 52 1.238 2.972 0.010 4.219 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 3.003 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.233 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.951 0.006 4.198 63 1.239 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 3.000 0.007 4.248 71 1.230 3.006 0.005 4.240 72 1.233 3.023 0.006 4.262 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.241 76 1.241 2.956 0.007 4.203 77 1.231 3.005 0.005 4.241 78 1.245 2.974 0.008 4.227 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.005 4.240 81 1.235 2.994 0.006 4.235 82 1.229 2.971 0.005 4.205 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.238 2.960 0.006 4.204 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 1.239 2.959 0.006 4.204 93 1.231 3.007 0.005 4.242 94 1.240 2.887 0.006 4.132 95 1.233 2.971 0.005 4.209 96 1.246 2.984 0.011 4.240 97 1.243 2.958 0.011 4.212 98 1.246 2.958 0.011 4.215 99 1.246 2.954 0.011 4.210 100 1.244 2.899 0.008 4.151 101 1.267 2.758 0.005 4.030 102 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 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.142 0.005 0.000 0.147 116 0.122 0.003 0.000 0.125 117 0.098 0.003 0.000 0.101 -------------------------------------------------- tot 108.04 238.73 15.92 362.69 total amount of memory used by VASP MPI-rank0 426134. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12068. 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): 1049.049 User time (sec): 852.203 System time (sec): 196.846 Elapsed time (sec): 1049.087 Maximum memory used (kb): 943736. Average memory used (kb): N/A Minor page faults: 301354 Major page faults: 0 Voluntary context switches: 22751