./iterations/neb0_image06_iter70_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 22:18:04 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 0.302 0.089 0.609- 55 1.62 45 1.63 78 1.64 35 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 1.59 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 0.346 0.537- 39 1.64 43 1.64 35 1.65 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 0.322 0.593 0.615- 39 1.61 99 1.62 51 1.63 94 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 0.342 0.840 0.539- 51 1.62 57 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 0.809 0.125 0.618- 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 0.354 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 0.812 0.660 0.654- 92 1.63 97 1.64 82 1.67 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 0.837 0.856 0.546- 90 1.64 82 1.66 88 1.70 86 1.72 29 0.963 0.389 0.651- 98 1.62 70 1.63 62 1.67 47 1.67 30 0.538 0.228 0.652- 95 1.60 78 1.63 96 1.66 76 1.68 31 0.580 0.513 0.717- 95 1.66 100 1.67 92 1.68 101 1.72 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 0.302 0.185 0.551- 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 0.352 0.438 0.595- 10 1.61 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 1.68 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.195 0.406 0.513- 5 1.59 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.150 0.072 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.897 0.232 0.659- 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 0.562- 14 1.62 10 1.63 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 1.62 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.184 0.865 0.520- 14 1.63 12 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 0.922 0.541 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 0.781 0.202 0.557- 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 0.430 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 0.438 0.514- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.663 0.110 0.653- 17 1.65 30 1.68 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.390 0.153 0.662- 30 1.63 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 0.829 0.719 0.588- 28 1.66 24 1.67 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 0.878 0.980 0.595- 17 1.66 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.70 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 0.591 0.662- 24 1.63 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.409 0.601 0.674- 117 1.01 10 1.64 31 2.11 95 0.548 0.354 0.696- 30 1.60 31 1.66 96 0.539 0.276 0.584- 110 0.98 30 1.66 97 0.838 0.786 0.699- 112 0.97 24 1.64 98 0.120 0.370 0.673- 113 0.98 29 1.62 99 0.169 0.651 0.629- 114 0.97 10 1.62 100 0.701 0.488 0.766- 115 0.97 31 1.67 101 0.468 0.580 0.766- 116 0.98 31 1.72 102 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 0.611 0.229 0.562- 96 0.98 111 0.079 0.015 0.619- 45 0.98 112 0.772 0.861 0.697- 97 0.97 113 0.148 0.273 0.674- 98 0.98 114 0.120 0.613 0.661- 99 0.97 115 0.789 0.532 0.761- 100 0.97 116 0.518 0.604 0.801- 101 0.98 117 0.378 0.644 0.711- 94 1.01 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 0.301949160 0.088566310 0.608884530 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.341731630 0.345749830 0.536700320 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.321869630 0.593171660 0.614733520 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342433670 0.840440260 0.539128720 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.808913980 0.125169430 0.618102400 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.835024700 0.353866210 0.536276380 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.812097430 0.659978560 0.654127530 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.836702050 0.855918460 0.545825050 0.962979140 0.388980690 0.651171970 0.537500100 0.228051880 0.652204440 0.579630280 0.513174650 0.716665680 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.301590280 0.184821400 0.551370940 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.352050750 0.438332180 0.594753940 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195386220 0.406369940 0.513434560 0.263719420 0.072158670 0.356370560 0.150019100 0.071659680 0.637105810 0.010392970 0.146599630 0.336202620 0.897363110 0.231880680 0.658539490 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.377032600 0.688078370 0.562211010 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374242020 0.944415820 0.591744820 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183603370 0.864735260 0.519698010 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.922087870 0.540703590 0.679090610 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.781322380 0.202074470 0.556659340 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919848040 0.429527140 0.586126140 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.703480660 0.437580110 0.514365150 0.755190000 0.099409530 0.359906590 0.663483100 0.110223650 0.653462140 0.504645980 0.187864810 0.338000330 0.390357910 0.152562680 0.662140430 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.829205970 0.719019530 0.587522470 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.878327970 0.979731830 0.595234040 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689798630 0.907079280 0.519321310 0.772605710 0.623934630 0.359856240 0.661280920 0.591355980 0.662414950 0.516571310 0.683355240 0.334295690 0.409261270 0.600953720 0.674340830 0.547786030 0.353603970 0.696287450 0.539048920 0.275755640 0.584250510 0.837807390 0.786006330 0.699494300 0.120015040 0.369618600 0.672880520 0.169337670 0.651225240 0.628624450 0.701344660 0.487705690 0.765694450 0.468317880 0.579824590 0.766433580 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 0.610892800 0.229084720 0.561947890 0.079471020 0.015168640 0.619187610 0.772463970 0.861168190 0.696961540 0.147973700 0.273147750 0.674202220 0.119591240 0.612640000 0.660877560 0.789418030 0.531689240 0.760689550 0.517724250 0.604241440 0.801176150 0.377604300 0.643949310 0.711049880 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 0.30194916 0.08856631 0.60888453 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34173163 0.34574983 0.53670032 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32186963 0.59317166 0.61473352 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34243367 0.84044026 0.53912872 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.80891398 0.12516943 0.61810240 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83502470 0.35386621 0.53627638 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81209743 0.65997856 0.65412753 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83670205 0.85591846 0.54582505 0.96297914 0.38898069 0.65117197 0.53750010 0.22805188 0.65220444 0.57963028 0.51317465 0.71666568 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30159028 0.18482140 0.55137094 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35205075 0.43833218 0.59475394 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19538622 0.40636994 0.51343456 0.26371942 0.07215867 0.35637056 0.15001910 0.07165968 0.63710581 0.01039297 0.14659963 0.33620262 0.89736311 0.23188068 0.65853949 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37703260 0.68807837 0.56221101 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37424202 0.94441582 0.59174482 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18360337 0.86473526 0.51969801 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92208787 0.54070359 0.67909061 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78132238 0.20207447 0.55665934 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91984804 0.42952714 0.58612614 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70348066 0.43758011 0.51436515 0.75519000 0.09940953 0.35990659 0.66348310 0.11022365 0.65346214 0.50464598 0.18786481 0.33800033 0.39035791 0.15256268 0.66214043 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82920597 0.71901953 0.58752247 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.87832797 0.97973183 0.59523404 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68979863 0.90707928 0.51932131 0.77260571 0.62393463 0.35985624 0.66128092 0.59135598 0.66241495 0.51657131 0.68335524 0.33429569 0.40926127 0.60095372 0.67434083 0.54778603 0.35360397 0.69628745 0.53904892 0.27575564 0.58425051 0.83780739 0.78600633 0.69949430 0.12001504 0.36961860 0.67288052 0.16933767 0.65122524 0.62862445 0.70134466 0.48770569 0.76569445 0.46831788 0.57982459 0.76643358 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 0.61089280 0.22908472 0.56194789 0.07947102 0.01516864 0.61918761 0.77246397 0.86116819 0.69696154 0.14797370 0.27314775 0.67420222 0.11959124 0.61264000 0.66087756 0.78941803 0.53168924 0.76068955 0.51772425 0.60424144 0.80117615 0.37760430 0.64394931 0.71104988 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.94228924 0.86301847 14.26475193 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.32994236 3.36909698 12.57364335 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.13640067 5.78005447 14.40178019 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33678326 8.18951883 12.63053513 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.88231667 1.21969098 14.48070523 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13674788 3.44818559 12.56371142 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.91333723 6.43104228 15.32469045 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15309252 8.34034337 12.78741461 9.38357689 3.79035232 15.25544854 5.23757297 2.22221050 15.27963691 5.64810293 5.00053801 16.78981422 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.93879220 1.80095886 12.91734194 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.43049516 4.27124903 13.93370499 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90390585 3.95979873 12.02858057 2.56976642 0.70313717 8.34893544 1.46183412 0.69827485 14.92591104 0.10127243 1.42851371 7.87644740 8.74419330 2.25951955 15.42805244 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.67392630 6.70485582 13.17129963 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64673400 9.20268996 13.86320828 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78908999 8.42625709 12.17531867 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.98511927 5.26878881 15.90951750 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.61345529 1.96907830 13.04123689 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96329365 4.18544990 13.73157565 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85494066 4.26392062 12.05038214 7.35881302 0.96867827 8.43177642 6.46519164 1.07405452 15.30910191 4.91743192 1.83061483 7.91856357 3.80377239 1.48661957 15.51241411 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.08004832 7.00635639 13.76428842 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.55870880 9.54682047 13.94495261 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72161859 8.83887077 12.16649347 7.52851727 6.07981869 8.43059684 6.44373289 5.76236190 15.51884548 5.03363615 6.65883213 7.83177245 3.98797278 5.85588535 15.79824118 5.33780237 3.44563024 16.31239957 5.25266517 2.68705120 13.68763399 8.16386331 7.65909720 16.38752862 1.16946495 3.60168192 15.76402950 1.65008044 6.34574713 14.72721245 6.83412680 4.75236031 17.93844455 4.56343928 5.64999635 17.95576065 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 5.95273493 2.23227482 13.16513534 0.77439105 0.14780808 14.50612919 7.52713611 8.39149842 16.32819193 1.44190308 2.66163908 15.79499387 1.16533531 5.96976020 15.48282799 7.69234190 5.18095010 17.82119136 5.04487076 5.88792195 18.76969847 3.67949713 6.27484814 16.65824905 -------------------------------------------------------------------------------------------------------- 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 426127. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12061. 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) : 0.4239614E+04 (-0.2386314E+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 = 45991.29159798 -Hartree energ DENC = -76098.25919725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24414519 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00429309 eigenvalues EBANDS = -1926.71768375 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4239.61448548 eV energy without entropy = 4239.61877857 energy(sigma->0) = 4239.61591651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4668073E+04 (-0.4571011E+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 = 45991.29159798 -Hartree energ DENC = -76098.25919725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24414519 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02607798 eigenvalues EBANDS = -6594.82114200 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.45860170 eV energy without entropy = -428.48467968 energy(sigma->0) = -428.46729436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5140217E+03 (-0.5117909E+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 = 45991.29159798 -Hartree energ DENC = -76098.25919725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24414519 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.09894078 eigenvalues EBANDS = -7108.91574782 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.48034473 eV energy without entropy = -942.57928550 energy(sigma->0) = -942.51332499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1224705E+02 (-0.1220136E+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 = 45991.29159798 -Hartree energ DENC = -76098.25919725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24414519 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.10417008 eigenvalues EBANDS = -7121.16802372 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.72739132 eV energy without entropy = -954.83156140 energy(sigma->0) = -954.76211468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4009517E+00 (-0.4004209E+00) number of electron 560.0000171 magnetization augmentation part 51.8955053 magnetization Broyden mixing: rms(total) = 0.81160E+01 rms(broyden)= 0.81104E+01 rms(prec ) = 0.84280E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -76098.25919725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.24414519 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.10145198 eigenvalues EBANDS = -7121.56625733 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.12834303 eV energy without entropy = -955.22979501 energy(sigma->0) = -955.16216036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079389E+03 (-0.4699288E+02) number of electron 560.0000149 magnetization augmentation part 42.2634377 magnetization Broyden mixing: rms(total) = 0.37539E+01 rms(broyden)= 0.37516E+01 rms(prec ) = 0.37877E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1331 1.1331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -77419.04574151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.02116819 PAW double counting = 45852.40088209 -45455.75851496 entropy T*S EENTRO = 0.11295315 eigenvalues EBANDS = -5752.92893582 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18941988 eV energy without entropy = -847.30237303 energy(sigma->0) = -847.22707093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3525 total energy-change (2. order) : 0.5365242E+00 (-0.1480544E+01) number of electron 560.0000145 magnetization augmentation part 41.5789893 magnetization Broyden mixing: rms(total) = 0.14748E+01 rms(broyden)= 0.14745E+01 rms(prec ) = 0.15030E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2871 1.2466 1.3276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -77637.40491299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.14875813 PAW double counting = 65378.68147161 -64981.73569483 entropy T*S EENTRO = 0.01433064 eigenvalues EBANDS = -5545.36561718 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.65289565 eV energy without entropy = -846.66722629 energy(sigma->0) = -846.65767253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3421020E+00 (-0.1320590E+00) number of electron 560.0000145 magnetization augmentation part 41.7792079 magnetization Broyden mixing: rms(total) = 0.58560E+00 rms(broyden)= 0.58558E+00 rms(prec ) = 0.60354E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5496 1.0960 1.0960 2.4569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -77741.80756521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.26502942 PAW double counting = 75814.01309838 -75417.08006771 entropy T*S EENTRO = 0.01162842 eigenvalues EBANDS = -5444.72168591 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.31079363 eV energy without entropy = -846.32242205 energy(sigma->0) = -846.31466977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.6730419E-01 (-0.5451762E-01) number of electron 560.0000145 magnetization augmentation part 41.7193295 magnetization Broyden mixing: rms(total) = 0.10058E+00 rms(broyden)= 0.10051E+00 rms(prec ) = 0.11223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4345 2.5063 1.2160 1.1012 0.9145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -77866.81209800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.83913171 PAW double counting = 83167.96112553 -82771.58325045 entropy T*S EENTRO = 0.01387207 eigenvalues EBANDS = -5324.67103927 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24348944 eV energy without entropy = -846.25736151 energy(sigma->0) = -846.24811346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.5097292E-02 (-0.6265818E-02) number of electron 560.0000145 magnetization augmentation part 41.6844376 magnetization Broyden mixing: rms(total) = 0.70181E-01 rms(broyden)= 0.70165E-01 rms(prec ) = 0.80085E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4059 2.5729 1.4742 1.0352 0.9736 0.9736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -77890.62137848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.43775123 PAW double counting = 82933.53834729 -82537.16319558 entropy T*S EENTRO = 0.01236119 eigenvalues EBANDS = -5301.45104676 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23839215 eV energy without entropy = -846.25075334 energy(sigma->0) = -846.24251254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.6523971E-02 (-0.1964086E-02) number of electron 560.0000145 magnetization augmentation part 41.6884680 magnetization Broyden mixing: rms(total) = 0.34362E-01 rms(broyden)= 0.34350E-01 rms(prec ) = 0.45047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4304 2.5362 1.9943 1.0028 1.0028 1.0232 1.0232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -77909.76364455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69789125 PAW double counting = 82664.86156149 -82268.39678248 entropy T*S EENTRO = 0.01197215 eigenvalues EBANDS = -5282.65163502 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23186818 eV energy without entropy = -846.24384033 energy(sigma->0) = -846.23585889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.3478825E-02 (-0.3709298E-03) number of electron 560.0000145 magnetization augmentation part 41.6855003 magnetization Broyden mixing: rms(total) = 0.14418E-01 rms(broyden)= 0.14414E-01 rms(prec ) = 0.26419E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5266 2.9215 2.5109 1.1542 1.1542 0.9133 1.0159 1.0159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -77925.68052529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82133420 PAW double counting = 82345.59180036 -81949.07421323 entropy T*S EENTRO = 0.01208235 eigenvalues EBANDS = -5266.90763670 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22838935 eV energy without entropy = -846.24047170 energy(sigma->0) = -846.23241680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.6530483E-03 (-0.4840703E-03) number of electron 560.0000145 magnetization augmentation part 41.6883096 magnetization Broyden mixing: rms(total) = 0.12771E-01 rms(broyden)= 0.12765E-01 rms(prec ) = 0.18602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4979 2.8581 2.5578 1.4630 1.0692 1.0692 1.0591 0.9532 0.9532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -77946.67593235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95136947 PAW double counting = 82161.47740400 -81764.89731699 entropy T*S EENTRO = 0.01226663 eigenvalues EBANDS = -5246.10429604 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.22773630 eV energy without entropy = -846.24000294 energy(sigma->0) = -846.23182518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3839501E-02 (-0.3370276E-03) number of electron 560.0000145 magnetization augmentation part 41.6885599 magnetization Broyden mixing: rms(total) = 0.75646E-02 rms(broyden)= 0.75535E-02 rms(prec ) = 0.11481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5446 3.0990 2.7272 2.0726 1.0284 1.0284 1.1073 1.1073 1.0036 0.7276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -77958.25717640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.97341022 PAW double counting = 82244.16316372 -81847.59136213 entropy T*S EENTRO = 0.01246168 eigenvalues EBANDS = -5234.54084188 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23157580 eV energy without entropy = -846.24403749 energy(sigma->0) = -846.23572970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.4159432E-02 (-0.9438032E-04) number of electron 560.0000145 magnetization augmentation part 41.6860795 magnetization Broyden mixing: rms(total) = 0.41961E-02 rms(broyden)= 0.41915E-02 rms(prec ) = 0.62056E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6840 4.6759 2.6296 2.4180 1.0663 1.0663 1.0205 1.0205 1.0369 1.0369 0.8691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -77968.79916723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.01630382 PAW double counting = 82281.14434201 -81884.57750696 entropy T*S EENTRO = 0.01274689 eigenvalues EBANDS = -5224.04122275 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23573524 eV energy without entropy = -846.24848213 energy(sigma->0) = -846.23998420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2248961E-02 (-0.4398762E-04) number of electron 560.0000145 magnetization augmentation part 41.6863889 magnetization Broyden mixing: rms(total) = 0.34632E-02 rms(broyden)= 0.34612E-02 rms(prec ) = 0.43915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7122 5.1265 2.6093 2.4955 1.0332 1.0332 1.2599 1.2599 1.1743 1.1743 0.8900 0.7776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -77974.26813676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.03159055 PAW double counting = 82298.70743876 -81902.13880515 entropy T*S EENTRO = 0.01295935 eigenvalues EBANDS = -5218.59179991 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23798420 eV energy without entropy = -846.25094355 energy(sigma->0) = -846.24230398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3048 total energy-change (2. order) :-0.1834385E-02 (-0.1235989E-04) number of electron 560.0000145 magnetization augmentation part 41.6862109 magnetization Broyden mixing: rms(total) = 0.18837E-02 rms(broyden)= 0.18826E-02 rms(prec ) = 0.24801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8338 6.2746 3.0013 2.4145 2.2385 1.0239 1.0239 1.1197 1.1197 1.0534 1.0534 0.8415 0.8415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -77976.09463988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02776360 PAW double counting = 82294.34481129 -81897.77707606 entropy T*S EENTRO = 0.01305535 eigenvalues EBANDS = -5216.76250186 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.23981858 eV energy without entropy = -846.25287393 energy(sigma->0) = -846.24417037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2931 total energy-change (2. order) :-0.9368920E-03 (-0.7156698E-05) number of electron 560.0000145 magnetization augmentation part 41.6862059 magnetization Broyden mixing: rms(total) = 0.99708E-03 rms(broyden)= 0.99560E-03 rms(prec ) = 0.13286E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8696 7.0051 3.0231 2.6013 2.3605 1.0059 1.0059 1.1964 1.1964 1.0380 1.0380 1.0581 0.8878 0.8878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -77977.32915695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02388006 PAW double counting = 82291.36094189 -81894.79303491 entropy T*S EENTRO = 0.01321404 eigenvalues EBANDS = -5215.52536858 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24075548 eV energy without entropy = -846.25396952 energy(sigma->0) = -846.24516016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2958 total energy-change (2. order) :-0.3369710E-03 (-0.4492249E-05) number of electron 560.0000145 magnetization augmentation part 41.6862101 magnetization Broyden mixing: rms(total) = 0.79990E-03 rms(broyden)= 0.79853E-03 rms(prec ) = 0.98963E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8464 7.2156 3.4073 2.6980 2.3881 1.1607 1.1607 1.1665 1.1665 0.9982 0.9982 0.9753 0.8670 0.8670 0.7802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -77977.67390345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02485689 PAW double counting = 82289.26103638 -81892.69210815 entropy T*S EENTRO = 0.01334217 eigenvalues EBANDS = -5215.18308526 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24109245 eV energy without entropy = -846.25443462 energy(sigma->0) = -846.24553984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.1356926E-03 (-0.5333102E-06) number of electron 560.0000145 magnetization augmentation part 41.6863056 magnetization Broyden mixing: rms(total) = 0.59609E-03 rms(broyden)= 0.59580E-03 rms(prec ) = 0.73158E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8744 7.6491 3.5939 2.6018 2.2714 1.6346 1.1616 1.1616 1.0210 1.0210 1.1434 1.1054 1.1054 0.9443 0.8508 0.8508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -77977.81839886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02371368 PAW double counting = 82288.54251173 -81891.97296653 entropy T*S EENTRO = 0.01339380 eigenvalues EBANDS = -5215.03825094 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24122814 eV energy without entropy = -846.25462194 energy(sigma->0) = -846.24569274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.7953041E-04 (-0.5732540E-06) number of electron 560.0000145 magnetization augmentation part 41.6863173 magnetization Broyden mixing: rms(total) = 0.30938E-03 rms(broyden)= 0.30868E-03 rms(prec ) = 0.42729E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9495 8.0627 4.3080 2.7937 2.5670 2.3251 1.0697 1.0697 1.2501 1.0281 1.0281 1.0917 1.0917 0.8878 0.8878 0.9112 0.8203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -77977.98085448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02422554 PAW double counting = 82289.40882343 -81892.83908624 entropy T*S EENTRO = 0.01348244 eigenvalues EBANDS = -5214.87666733 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24130767 eV energy without entropy = -846.25479011 energy(sigma->0) = -846.24580182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) :-0.2984223E-04 (-0.5983169E-06) number of electron 560.0000145 magnetization augmentation part 41.6862724 magnetization Broyden mixing: rms(total) = 0.20791E-03 rms(broyden)= 0.20658E-03 rms(prec ) = 0.29730E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9210 8.1495 4.5094 2.7878 2.5986 2.2483 1.1473 1.1473 1.3002 1.0075 1.0075 1.1086 1.1086 0.9710 0.9710 0.8771 0.8771 0.8406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -77978.10157739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02540662 PAW double counting = 82288.35296642 -81891.78303977 entropy T*S EENTRO = 0.01359461 eigenvalues EBANDS = -5214.75745698 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24133751 eV energy without entropy = -846.25493213 energy(sigma->0) = -846.24586905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.2252877E-05 (-0.4096697E-06) number of electron 560.0000145 magnetization augmentation part 41.6862724 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.29159798 -Hartree energ DENC = -77978.15557793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.02524929 PAW double counting = 82288.22702325 -81891.65715177 entropy T*S EENTRO = 0.01365852 eigenvalues EBANDS = -5214.70331009 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24133976 eV energy without entropy = -846.25499828 energy(sigma->0) = -846.24589260 -------------------------------------------------------------------------------------------------------- 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 -90.1772 2 -90.2192 3 -90.0643 4 -89.9700 5 -89.9030 6 -90.1894 7 -90.2588 8 -90.0749 9 -90.1654 10 -89.9477 11 -89.9495 12 -90.2734 13 -90.1795 14 -90.1473 15 -90.3193 16 -90.1977 17 -90.9658 18 -89.9834 19 -90.2089 20 -90.1590 21 -90.2540 22 -90.1090 23 -90.0958 24 -90.4447 25 -89.9684 26 -90.4015 27 -90.1570 28 -91.1083 29 -90.6050 30 -90.3975 31 -90.2371 32 -75.4839 33 -76.1612 34 -76.0948 35 -75.9039 36 -76.4967 37 -75.9633 38 -76.0893 39 -75.7747 40 -76.0540 41 -76.0480 42 -76.0610 43 -75.5962 44 -76.0885 45 -76.1560 46 -76.0925 47 -76.5284 48 -75.5084 49 -75.8568 50 -76.0501 51 -76.0520 52 -76.4799 53 -76.0860 54 -76.1044 55 -76.0898 56 -76.0456 57 -76.1488 58 -76.0449 59 -76.2141 60 -76.0220 61 -75.9843 62 -76.3752 63 -75.5146 64 -76.3461 65 -76.0782 66 -76.7039 67 -76.5435 68 -76.2665 69 -76.0569 70 -76.3870 71 -76.0634 72 -76.1693 73 -76.0455 74 -76.3194 75 -76.1582 76 -76.4829 77 -76.1842 78 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----------------------------------------------------------------------------------- 1.21358 1.26639 9.04507 0.000622 0.104425 0.152422 3.60745 1.20693 7.19747 -0.073449 -0.054578 0.012730 2.94229 0.86302 14.26475 -0.011368 0.057114 -0.020453 0.94443 3.87244 3.50819 -0.012195 -0.033679 0.059459 0.87618 3.72096 10.83849 -0.230902 0.392062 -0.654407 3.39064 3.61268 5.35788 -0.005263 0.015441 0.004238 3.32994 3.36910 12.57364 0.233376 0.065947 -0.221814 1.22142 6.14950 8.95038 -0.106308 -0.213337 0.280138 3.66488 6.08197 7.18600 -0.018717 0.003978 0.127252 3.13640 5.78005 14.40178 -0.080095 -0.030758 -0.350164 1.07195 8.73013 3.43572 0.002873 -0.002013 0.057426 0.82611 8.53496 10.86184 0.272028 -0.144976 0.018674 3.47007 8.49364 5.35472 -0.006248 -0.040685 0.001044 3.33678 8.18952 12.63054 0.060420 0.074781 -0.140119 6.05402 1.68671 9.06180 0.028995 -0.031521 -0.128527 8.43817 0.96283 7.22206 0.076021 -0.016859 -0.019879 7.88232 1.21969 14.48071 -0.006528 0.007051 -0.043135 5.77992 3.59475 3.48153 0.051421 -0.013117 0.071667 5.81259 4.13731 10.80144 -0.215919 0.825202 -0.078643 8.21829 3.38571 5.37797 0.024387 0.040154 0.002480 8.13675 3.44819 12.56371 0.026334 0.031703 -0.066049 6.12592 6.61369 9.02469 -0.059295 -0.070512 0.196937 8.50051 5.89070 7.14882 0.059202 0.032423 0.107604 7.91334 6.43104 15.32469 0.085939 0.062786 -0.072414 5.85112 8.47203 3.45956 0.038326 0.000148 0.088421 5.71534 9.01134 10.85393 0.383950 -0.677864 0.644946 8.31669 8.28469 5.30648 -0.000466 0.005938 -0.022431 8.15309 8.34034 12.78741 0.013932 0.039334 -0.062924 9.38358 3.79035 15.25545 0.013975 0.047807 -0.059368 5.23757 2.22221 15.27964 -0.053834 -0.115856 -0.082850 5.64810 5.00054 16.78981 -0.041878 0.033558 0.171601 0.66226 0.16681 2.42295 -0.010143 -0.010660 -0.014302 0.75887 0.29854 10.27441 -0.104787 0.007159 -0.087508 2.90234 2.36454 6.28998 0.001372 0.028111 -0.006084 2.93879 1.80096 12.91734 0.033485 0.067197 0.063868 1.46938 2.63659 2.52250 0.010289 0.028281 -0.021115 1.48663 2.71351 9.72389 -0.033698 -0.196311 -0.150128 4.03951 4.78911 6.27773 0.019894 -0.094925 -0.048561 3.43050 4.27125 13.93370 0.001619 -0.112884 0.024863 4.49760 3.02877 4.31449 0.044350 -0.020699 -0.031166 4.33448 3.67200 11.26242 -0.500443 -0.718841 1.314356 2.13493 4.26225 4.55615 -0.056611 0.022118 -0.021367 1.90391 3.95980 12.02858 0.000130 0.025829 0.083479 2.56977 0.70314 8.34894 0.044390 -0.007081 -0.056942 1.46183 0.69827 14.92591 -0.026098 0.032546 0.012742 0.10127 1.42851 7.87645 -0.052645 0.018414 -0.067397 8.74419 2.25952 15.42805 -0.090925 -0.022778 0.066349 0.45962 5.08884 2.57202 -0.005729 0.000442 -0.006137 0.65559 5.15467 10.10537 -0.254534 0.174498 -0.454473 2.96912 7.25033 6.28584 -0.016869 0.069267 -0.049884 3.67393 6.70486 13.17130 -0.018291 -0.007021 -0.010115 1.58035 7.44972 2.50044 0.007947 -0.014952 -0.017862 1.36834 7.60243 9.65692 -0.027176 0.112481 0.005706 4.07443 9.68731 6.28742 0.020082 -0.050472 -0.019526 3.64673 9.20269 13.86321 0.032998 -0.122219 0.022406 4.60886 7.90561 4.34981 0.033235 0.003351 -0.016502 4.25067 8.49844 11.33230 0.256551 0.122047 -0.242046 2.24022 9.12930 4.50392 -0.041735 0.024665 -0.017005 1.78909 8.42626 12.17532 -0.018403 0.005414 0.008392 2.66471 5.64461 8.39878 0.068997 0.024467 -0.102851 0.24468 6.27738 7.66230 -0.025755 0.060970 -0.107491 8.98512 5.26879 15.90952 -0.134810 0.006910 0.043212 5.40179 9.64412 2.45033 0.005037 -0.012280 -0.024071 5.57307 0.80063 10.34514 0.087597 -0.045631 0.214792 7.93010 1.91788 6.01076 -0.029035 0.043021 -0.001325 7.61346 1.96908 13.04124 -0.033027 0.025170 0.055616 6.30340 2.32626 2.53849 -0.014793 0.012695 -0.018112 6.38445 3.18246 9.61212 0.083297 -0.085497 0.141914 8.53081 4.35370 6.64493 -0.010556 -0.108796 -0.076684 8.96329 4.18545 13.73158 -0.043622 0.017606 -0.064552 9.46665 3.22759 4.35691 0.074086 -0.025680 -0.042123 9.18737 3.20005 11.41404 1.058339 -0.338374 -1.679843 6.94432 3.96806 4.55966 -0.065713 0.016320 -0.028419 6.85494 4.26392 12.05038 -0.063446 0.007927 -0.050269 7.35881 0.96868 8.43178 -0.071060 0.019549 0.037182 6.46519 1.07405 15.30910 -0.003780 0.050928 0.003416 4.91743 1.83061 7.91856 0.046195 0.006640 0.039862 3.80377 1.48662 15.51241 -0.009297 0.024135 0.027956 5.36508 4.78358 2.47861 -0.008253 0.010629 -0.042912 5.69316 5.66081 10.26478 -0.198250 0.089490 -0.387697 8.01512 6.79763 5.89224 -0.032437 0.057744 -0.038482 8.08005 7.00636 13.76429 -0.017049 -0.012076 -0.069345 6.34351 7.18914 2.52059 0.008521 0.006553 -0.021212 6.28342 8.11344 9.62901 -0.011664 0.103794 -0.100445 8.63301 9.22321 6.59846 0.007959 -0.047007 -0.022242 8.55871 9.54682 13.94495 0.106843 -0.055673 -0.015975 9.56397 8.15141 4.28599 0.082771 -0.023095 -0.029561 9.09184 8.09275 11.38789 -0.993706 0.341779 2.159943 7.04670 8.88143 4.49138 -0.082020 0.045197 -0.046683 6.72162 8.83887 12.16649 -0.087986 0.001417 -0.080547 7.52852 6.07982 8.43060 -0.001419 -0.013682 -0.052895 6.44373 5.76236 15.51885 -0.088469 0.078361 0.097450 5.03364 6.65883 7.83177 -0.022880 0.018332 -0.092163 3.98797 5.85589 15.79824 0.086824 0.283590 0.675999 5.33780 3.44563 16.31240 -0.005250 0.063583 -0.007670 5.25267 2.68705 13.68763 0.009996 0.018644 -0.011311 8.16386 7.65910 16.38753 -0.007546 -0.024876 0.057837 1.16946 3.60168 15.76403 0.022575 0.032731 0.029031 1.65008 6.34575 14.72721 -0.264053 0.099348 -0.071271 6.83413 4.75236 17.93844 0.311434 -0.012935 0.214135 4.56344 5.65000 17.95576 0.323273 0.067335 -0.008647 0.96997 1.11061 2.51920 0.001864 -0.016133 -0.005060 1.91101 2.92067 1.70578 0.006084 -0.015572 0.008398 0.89969 5.98315 2.57297 0.006625 0.001898 0.000549 2.01151 7.69841 1.66639 -0.001936 -0.011542 0.025984 5.73694 0.83651 2.53741 0.004985 -0.011357 -0.020087 6.67964 2.59178 1.68331 0.003053 -0.010581 0.010548 5.73957 5.70577 2.54378 0.013947 0.012067 -0.000315 6.73312 7.44186 1.66745 0.008787 -0.018067 0.019981 5.95273 2.23227 13.16514 -0.025780 0.064278 0.000259 0.77439 0.14781 14.50613 -0.042722 -0.024327 -0.018405 7.52714 8.39150 16.32819 0.055958 0.040117 0.047880 1.44190 2.66164 15.79499 0.056332 -0.011550 0.012218 1.16534 5.96976 15.48283 -0.095953 0.004547 0.062159 7.69234 5.18095 17.82119 0.232226 -0.034920 -0.093985 5.04487 5.88792 18.76970 -0.019298 -0.263397 -0.091914 3.67950 6.27485 16.65825 0.040371 -0.291799 -0.699659 ----------------------------------------------------------------------------------- total drift: 0.064891 0.039299 0.016366 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2413397649 eV energy without entropy= -846.2549982805 energy(sigma->0) = -846.24589260 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.121 4 0.627 0.982 0.503 2.113 5 0.625 1.000 0.533 2.157 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.472 2.004 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.631 0.998 0.515 2.144 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.508 2.102 14 0.625 0.992 0.522 2.139 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.948 0.474 2.041 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.556 2.223 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.936 0.461 2.015 25 0.629 0.983 0.500 2.112 26 0.615 0.966 0.502 2.083 27 0.617 0.981 0.518 2.116 28 0.597 0.881 0.423 1.901 29 0.624 0.960 0.478 2.061 30 0.622 0.966 0.489 2.078 31 0.598 0.892 0.436 1.925 32 1.238 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 1.237 2.976 0.006 4.219 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 1.237 3.006 0.006 4.249 40 1.235 2.990 0.006 4.230 41 1.234 2.975 0.005 4.214 42 1.234 2.991 0.005 4.230 43 1.237 3.011 0.006 4.255 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.220 46 1.230 3.005 0.005 4.240 47 1.236 2.963 0.006 4.205 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.237 2.992 0.006 4.235 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 3.002 0.005 4.240 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.233 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.240 2.951 0.006 4.197 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.237 66 1.243 2.989 0.007 4.238 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.001 0.005 4.239 70 1.241 2.997 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.259 73 1.232 2.996 0.005 4.233 74 1.238 2.997 0.006 4.241 75 1.232 3.004 0.005 4.241 76 1.240 2.951 0.006 4.198 77 1.231 3.005 0.005 4.241 78 1.242 2.974 0.007 4.223 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 1.228 2.964 0.004 4.196 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.232 2.948 0.005 4.185 87 1.229 3.009 0.004 4.242 88 1.239 2.949 0.005 4.193 89 1.233 2.995 0.005 4.233 90 1.229 2.981 0.004 4.214 91 1.231 3.007 0.005 4.244 92 1.239 2.969 0.006 4.214 93 1.231 3.007 0.005 4.242 94 1.237 2.991 0.008 4.237 95 1.227 2.998 0.004 4.229 96 1.245 2.979 0.010 4.234 97 1.245 2.952 0.011 4.208 98 1.245 2.959 0.011 4.215 99 1.243 2.968 0.011 4.221 100 1.243 2.959 0.011 4.213 101 1.248 2.938 0.011 4.196 102 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 0.154 111 0.148 0.006 0.000 0.155 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.155 0.006 0.000 0.161 116 0.153 0.006 0.000 0.160 117 0.137 0.006 0.000 0.143 -------------------------------------------------- tot 108.09 239.26 16.07 363.42 total amount of memory used by VASP MPI-rank0 426127. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12061. 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): 1048.563 User time (sec): 862.239 System time (sec): 186.324 Elapsed time (sec): 1048.751 Maximum memory used (kb): 942132. Average memory used (kb): N/A Minor page faults: 286500 Major page faults: 0 Voluntary context switches: 22186