./iterations/neb0_image06_iter36_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 07:34:56 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 0.090 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 1.60 37 1.62 49 1.63 72 1.63 6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 0.348 0.537- 43 1.64 35 1.65 39 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 0.324 0.594 0.616- 39 1.62 99 1.63 51 1.64 94 1.65 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 0.343 0.841 0.539- 57 1.61 55 1.62 51 1.62 59 1.63 15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.123 0.617- 66 1.64 76 1.65 47 1.65 86 1.67 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 1.61 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 0.809 0.656 0.653- 92 1.62 97 1.63 82 1.67 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 1.67 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.838 0.855 0.546- 90 1.64 82 1.65 88 1.69 86 1.72 29 0.964 0.388 0.651- 98 1.63 70 1.63 62 1.66 47 1.67 30 0.541 0.227 0.652- 95 1.60 78 1.63 96 1.66 76 1.68 31 0.577 0.515 0.716- 95 1.66 92 1.67 100 1.67 101 1.71 94 2.05 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 0.189 0.553- 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 0.357 0.439 0.596- 10 1.62 7 1.65 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 0.196 0.407 0.514- 5 1.60 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 17 1.65 29 1.67 48 0.047 0.522 0.110- 104 1.00 4 1.61 49 0.067 0.529 0.431- 5 1.63 8 1.63 50 0.305 0.744 0.268- 9 1.63 13 1.63 51 0.379 0.690 0.564- 14 1.62 10 1.64 52 0.162 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.780 0.412- 12 1.62 8 1.62 54 0.418 0.994 0.268- 2 1.63 13 1.63 55 0.374 0.945 0.592- 14 1.62 3 1.62 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.61 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.184 0.864 0.519- 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 0.920 0.539 0.678- 29 1.66 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 0.201 0.556- 21 1.64 17 1.64 67 0.647 0.239 0.108- 107 0.97 18 1.67 68 0.655 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.920 0.429 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.943 0.328 0.487- 21 1.57 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.437 0.514- 21 1.61 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.664 0.107 0.652- 17 1.65 30 1.68 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.395 0.150 0.663- 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 0.830 0.717 0.587- 28 1.65 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 0.885 0.979 0.594- 17 1.67 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 1.69 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.67 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.659 0.588 0.661- 24 1.62 31 1.67 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.412 0.604 0.676- 117 1.02 10 1.65 31 2.05 95 0.545 0.356 0.695- 30 1.60 31 1.66 96 0.541 0.272 0.584- 110 0.98 30 1.66 97 0.830 0.780 0.699- 112 0.97 24 1.63 98 0.121 0.367 0.673- 113 0.98 29 1.63 99 0.167 0.648 0.628- 114 0.97 10 1.63 100 0.692 0.484 0.767- 115 0.97 31 1.67 101 0.475 0.597 0.765- 116 0.98 31 1.71 102 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 0.613 0.228 0.561- 96 0.98 111 0.081 0.015 0.619- 45 0.98 112 0.769 0.858 0.695- 97 0.97 113 0.148 0.270 0.674- 98 0.98 114 0.114 0.614 0.660- 99 0.97 115 0.780 0.531 0.766- 100 0.97 116 0.505 0.604 0.805- 101 0.98 117 0.387 0.644 0.715- 94 1.02 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 0.304229590 0.089551300 0.609431110 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.343783660 0.348091450 0.536981330 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.323509800 0.594271700 0.616413680 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342622670 0.841304650 0.538952800 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.810828570 0.122862860 0.617313240 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.835237450 0.353341510 0.536202180 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.809418400 0.655874430 0.652767710 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837608380 0.854509720 0.545577290 0.963503830 0.387865240 0.651065350 0.540710550 0.227394680 0.652152770 0.577486840 0.515125440 0.715958740 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.302257340 0.188810240 0.552998580 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.357352760 0.439343450 0.595977470 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195909210 0.407423660 0.513900510 0.263719420 0.072158670 0.356370560 0.151487690 0.071603020 0.637035570 0.010392970 0.146599630 0.336202620 0.896302920 0.230866180 0.658361330 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.378763770 0.689866630 0.563581550 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374017180 0.944616430 0.591602330 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183723120 0.864025800 0.519458480 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.919620160 0.538736740 0.678500000 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.783405930 0.200632870 0.556112100 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919811010 0.429050000 0.585982860 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.703096330 0.436684700 0.514478800 0.755190000 0.099409530 0.359906590 0.664489520 0.107156510 0.652224890 0.504645980 0.187864810 0.338000330 0.395077170 0.149956570 0.662600430 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.830287880 0.716733340 0.586727000 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.884585760 0.979013680 0.593879380 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.690344860 0.907196390 0.519275920 0.772605710 0.623934630 0.359856240 0.659428570 0.588252970 0.661357110 0.516571310 0.683355240 0.334295690 0.411773100 0.603604310 0.676405700 0.545025780 0.355976040 0.694719040 0.540769300 0.271706990 0.583949880 0.829865110 0.779677790 0.698853430 0.120752660 0.366686140 0.672907670 0.166891110 0.647716330 0.627520820 0.692274660 0.483762090 0.767348340 0.474878420 0.597490990 0.764534510 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 0.613025370 0.227985560 0.560978290 0.080944340 0.014934880 0.618991250 0.768742380 0.857567610 0.695126430 0.148227730 0.269711140 0.674404090 0.114483940 0.614301620 0.660126190 0.779729040 0.530556150 0.766222500 0.505034110 0.604341500 0.804502520 0.386809600 0.643628120 0.715282770 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 0.30422959 0.08955130 0.60943111 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34378366 0.34809145 0.53698133 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32350980 0.59427170 0.61641368 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34262267 0.84130465 0.53895280 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81082857 0.12286286 0.61731324 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83523745 0.35334151 0.53620218 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.80941840 0.65587443 0.65276771 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83760838 0.85450972 0.54557729 0.96350383 0.38786524 0.65106535 0.54071055 0.22739468 0.65215277 0.57748684 0.51512544 0.71595874 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30225734 0.18881024 0.55299858 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35735276 0.43934345 0.59597747 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19590921 0.40742366 0.51390051 0.26371942 0.07215867 0.35637056 0.15148769 0.07160302 0.63703557 0.01039297 0.14659963 0.33620262 0.89630292 0.23086618 0.65836133 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37876377 0.68986663 0.56358155 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37401718 0.94461643 0.59160233 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18372312 0.86402580 0.51945848 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.91962016 0.53873674 0.67850000 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78340593 0.20063287 0.55611210 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91981101 0.42905000 0.58598286 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70309633 0.43668470 0.51447880 0.75519000 0.09940953 0.35990659 0.66448952 0.10715651 0.65222489 0.50464598 0.18786481 0.33800033 0.39507717 0.14995657 0.66260043 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.83028788 0.71673334 0.58672700 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88458576 0.97901368 0.59387938 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.69034486 0.90719639 0.51927592 0.77260571 0.62393463 0.35985624 0.65942857 0.58825297 0.66135711 0.51657131 0.68335524 0.33429569 0.41177310 0.60360431 0.67640570 0.54502578 0.35597604 0.69471904 0.54076930 0.27170699 0.58394988 0.82986511 0.77967779 0.69885343 0.12075266 0.36668614 0.67290767 0.16689111 0.64771633 0.62752082 0.69227466 0.48376209 0.76734834 0.47487842 0.59749099 0.76453451 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 0.61302537 0.22798556 0.56097829 0.08094434 0.01493488 0.61899125 0.76874238 0.85756761 0.69512643 0.14822773 0.26971114 0.67440409 0.11448394 0.61430162 0.66012619 0.77972904 0.53055615 0.76622250 0.50503411 0.60434150 0.80450252 0.38680960 0.64362812 0.71528277 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.96451048 0.87261652 14.27755703 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.34993799 3.39191448 12.58022677 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.15238301 5.79077361 14.44114244 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33862494 8.19794173 12.62641373 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.90097305 1.19721502 14.46221705 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13882099 3.44307274 12.56197309 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.88723190 6.39105033 15.29283302 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.16192409 8.32661615 12.78161017 9.38868964 3.77948302 15.25295068 5.26885663 2.21580653 15.27842641 5.62721656 5.01954713 16.77325225 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.94529224 1.83982740 12.95547377 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.48215965 4.28110317 13.96236945 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90900203 3.97006652 12.03949670 2.56976642 0.70313717 8.34893544 1.47614453 0.69772274 14.92426548 0.10127243 1.42851371 7.87644740 8.73386247 2.24963394 15.42387856 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.69079538 6.72228120 13.20340821 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64454309 9.20464477 13.85987007 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.79025687 8.41934388 12.16970704 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.96107312 5.24962319 15.89568088 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.63375807 1.95503089 13.02841632 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96293282 4.18080050 13.72821893 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85119563 4.25519546 12.05304469 7.35881302 0.96867827 8.43177642 6.47499852 1.04416732 15.28011601 4.91743192 1.83061483 7.91856357 3.84975837 1.46122480 15.52319084 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.09059079 6.98407902 13.74565240 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.61968671 9.53982258 13.91321607 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72694123 8.84001193 12.16543009 7.52851727 6.07981869 8.43059684 6.42568300 5.73212518 15.49406274 5.03363615 6.65883213 7.83177245 4.01244885 5.88171355 15.84661629 5.31090561 3.46874445 16.27565536 5.26942911 2.64759986 13.68059092 8.08647119 7.59742988 16.37251452 1.17665256 3.57310709 15.76466556 1.62624038 6.31155519 14.70135696 6.74574581 4.71393261 17.97719136 4.62736729 5.82214340 17.91126985 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 5.97351537 2.22156425 13.14241987 0.78874755 0.14553025 14.50152893 7.49087175 8.35641321 16.28519956 1.44437843 2.62815166 15.79972321 1.11556815 5.98595156 15.46522514 7.59792928 5.16990890 17.95081554 4.92121398 5.88889697 18.84762760 3.76919652 6.27171836 16.75741585 -------------------------------------------------------------------------------------------------------- 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 1343 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) : 0.4240381E+04 (-0.2386195E+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 = 46065.09256402 -Hartree energ DENC = -76172.03514718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.34478188 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00491833 eigenvalues EBANDS = -1926.07661272 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4240.38058409 eV energy without entropy = 4240.38550241 energy(sigma->0) = 4240.38222353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3378 total energy-change (2. order) :-0.4668423E+04 (-0.4572132E+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 = 46065.09256402 -Hartree energ DENC = -76172.03514718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.34478188 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01747210 eigenvalues EBANDS = -6594.52198888 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.04240165 eV energy without entropy = -428.05987375 energy(sigma->0) = -428.04822568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5142840E+03 (-0.5120455E+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 = 46065.09256402 -Hartree energ DENC = -76172.03514718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.34478188 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01460534 eigenvalues EBANDS = -7108.80310285 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.32638238 eV energy without entropy = -942.34098772 energy(sigma->0) = -942.33125083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1225614E+02 (-0.1221074E+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 = 46065.09256402 -Hartree energ DENC = -76172.03514718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.34478188 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01460419 eigenvalues EBANDS = -7121.05924468 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.58252536 eV energy without entropy = -954.59712955 energy(sigma->0) = -954.58739342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4020939E+00 (-0.4015474E+00) number of electron 560.0000150 magnetization augmentation part 51.9116327 magnetization Broyden mixing: rms(total) = 0.81139E+01 rms(broyden)= 0.81083E+01 rms(prec ) = 0.84261E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -76172.03514718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.34478188 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01450437 eigenvalues EBANDS = -7121.46123873 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.98461923 eV energy without entropy = -954.99912360 energy(sigma->0) = -954.98945402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080957E+03 (-0.4701789E+02) number of electron 560.0000134 magnetization augmentation part 42.2833739 magnetization Broyden mixing: rms(total) = 0.37507E+01 rms(broyden)= 0.37484E+01 rms(prec ) = 0.37838E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1345 1.1345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -77489.03523466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.12313203 PAW double counting = 45845.37823037 -45448.76003833 entropy T*S EENTRO = 0.01160906 eigenvalues EBANDS = -5756.41636412 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.88893065 eV energy without entropy = -846.90053971 energy(sigma->0) = -846.89280033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4690604E+00 (-0.1469653E+01) number of electron 560.0000136 magnetization augmentation part 41.5877155 magnetization Broyden mixing: rms(total) = 0.14569E+01 rms(broyden)= 0.14566E+01 rms(prec ) = 0.14854E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 1.2769 1.2769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -77707.10152440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.27683243 PAW double counting = 65409.03854656 -65012.13338235 entropy T*S EENTRO = 0.01159931 eigenvalues EBANDS = -5549.32167680 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.41987023 eV energy without entropy = -846.43146954 energy(sigma->0) = -846.42373667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3614548E+00 (-0.9789487E-01) number of electron 560.0000135 magnetization augmentation part 41.8072433 magnetization Broyden mixing: rms(total) = 0.59621E+00 rms(broyden)= 0.59619E+00 rms(prec ) = 0.61434E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5575 1.0850 1.0850 2.5025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -77812.44393629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.16302076 PAW double counting = 75305.77506826 -74908.91724783 entropy T*S EENTRO = 0.01160510 eigenvalues EBANDS = -5447.45666047 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05841546 eV energy without entropy = -846.07002056 energy(sigma->0) = -846.06228382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) : 0.7646178E-01 (-0.4317936E-01) number of electron 560.0000135 magnetization augmentation part 41.7292006 magnetization Broyden mixing: rms(total) = 0.87016E-01 rms(broyden)= 0.86972E-01 rms(prec ) = 0.10020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5016 2.5170 1.0371 1.0371 1.4154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -77949.41237130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.11619553 PAW double counting = 83175.85719512 -82779.58099234 entropy T*S EENTRO = 0.01160886 eigenvalues EBANDS = -5315.78332455 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.98195368 eV energy without entropy = -845.99356253 energy(sigma->0) = -845.98582330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.5603476E-02 (-0.7150173E-02) number of electron 560.0000136 magnetization augmentation part 41.6870590 magnetization Broyden mixing: rms(total) = 0.57751E-01 rms(broyden)= 0.57720E-01 rms(prec ) = 0.68889E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3928 2.5574 1.6729 1.0242 1.0242 0.6854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -77977.96732958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67458803 PAW double counting = 82713.83424168 -82317.51514578 entropy T*S EENTRO = 0.01160818 eigenvalues EBANDS = -5287.82404775 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.97635020 eV energy without entropy = -845.98795839 energy(sigma->0) = -845.98021960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.6632196E-02 (-0.6723497E-03) number of electron 560.0000136 magnetization augmentation part 41.7005319 magnetization Broyden mixing: rms(total) = 0.32337E-01 rms(broyden)= 0.32333E-01 rms(prec ) = 0.44493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4851 2.4854 2.2974 1.0316 1.0316 1.0323 1.0323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -77992.94239147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80312266 PAW double counting = 82511.97825033 -82115.57178817 entropy T*S EENTRO = 0.01161802 eigenvalues EBANDS = -5273.05826438 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.96971800 eV energy without entropy = -845.98133602 energy(sigma->0) = -845.97359068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.6535902E-02 (-0.8149323E-03) number of electron 560.0000136 magnetization augmentation part 41.7010670 magnetization Broyden mixing: rms(total) = 0.12849E-01 rms(broyden)= 0.12834E-01 rms(prec ) = 0.24285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5087 2.9474 2.5080 1.1543 1.1543 0.9168 0.9400 0.9400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -78016.81132003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96444668 PAW double counting = 82178.90935107 -81782.42908704 entropy T*S EENTRO = 0.01165989 eigenvalues EBANDS = -5249.41796767 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.96318210 eV energy without entropy = -845.97484199 energy(sigma->0) = -845.96706873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.4742972E-03 (-0.5557982E-03) number of electron 560.0000136 magnetization augmentation part 41.7068271 magnetization Broyden mixing: rms(total) = 0.15148E-01 rms(broyden)= 0.15140E-01 rms(prec ) = 0.20361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5136 3.1838 2.5361 1.1659 1.1659 1.1521 1.1521 0.8765 0.8765 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -78034.82469705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05290350 PAW double counting = 82097.96891779 -81701.43845815 entropy T*S EENTRO = 0.01172121 eigenvalues EBANDS = -5231.54283011 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.96270781 eV energy without entropy = -845.97442901 energy(sigma->0) = -845.96661487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.3010525E-02 (-0.3596523E-03) number of electron 560.0000136 magnetization augmentation part 41.7044429 magnetization Broyden mixing: rms(total) = 0.10758E-01 rms(broyden)= 0.10748E-01 rms(prec ) = 0.14173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6362 3.6327 2.4256 2.4256 1.1425 1.1425 0.9725 0.9725 1.0062 1.0062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -78045.96853312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09361252 PAW double counting = 82141.75539268 -81745.22550766 entropy T*S EENTRO = 0.01174952 eigenvalues EBANDS = -5220.44216729 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.96571833 eV energy without entropy = -845.97746785 energy(sigma->0) = -845.96963484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5436383E-02 (-0.1568727E-03) number of electron 560.0000136 magnetization augmentation part 41.7032476 magnetization Broyden mixing: rms(total) = 0.44143E-02 rms(broyden)= 0.44074E-02 rms(prec ) = 0.61108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7661 5.2422 2.7949 2.4716 1.0844 1.0844 1.1105 1.1105 0.9224 0.9202 0.9202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -78058.50370343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12867745 PAW double counting = 82262.12213939 -81865.59875918 entropy T*S EENTRO = 0.01182895 eigenvalues EBANDS = -5207.94107291 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.97115471 eV energy without entropy = -845.98298366 energy(sigma->0) = -845.97509770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.2478042E-02 (-0.6291546E-04) number of electron 560.0000136 magnetization augmentation part 41.7006836 magnetization Broyden mixing: rms(total) = 0.40318E-02 rms(broyden)= 0.40298E-02 rms(prec ) = 0.46759E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7136 5.5768 2.7763 2.4731 1.1041 1.1041 0.8999 0.8999 1.0244 1.0244 0.9834 0.9834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -78063.65365354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14023067 PAW double counting = 82263.83868522 -81867.32096201 entropy T*S EENTRO = 0.01185763 eigenvalues EBANDS = -5202.79952573 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.97363276 eV energy without entropy = -845.98549039 energy(sigma->0) = -845.97758530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.1025852E-02 (-0.1800147E-04) number of electron 560.0000136 magnetization augmentation part 41.7014917 magnetization Broyden mixing: rms(total) = 0.24772E-02 rms(broyden)= 0.24761E-02 rms(prec ) = 0.30223E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7530 5.8832 2.7576 2.4610 1.4576 1.4576 1.0899 1.0899 0.9586 0.9586 0.9301 0.9963 0.9963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -78064.36295195 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13335931 PAW double counting = 82251.15574383 -81854.63665729 entropy T*S EENTRO = 0.01185533 eigenvalues EBANDS = -5202.08574285 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.97465861 eV energy without entropy = -845.98651394 energy(sigma->0) = -845.97861039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2625 total energy-change (2. order) :-0.1034953E-02 (-0.3901327E-05) number of electron 560.0000136 magnetization augmentation part 41.7016086 magnetization Broyden mixing: rms(total) = 0.10785E-02 rms(broyden)= 0.10779E-02 rms(prec ) = 0.15558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8914 7.2562 3.2349 2.5242 2.4058 0.9659 0.9659 1.1771 1.1771 1.0493 1.0493 0.9594 0.9594 0.8633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -78064.95519834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12976181 PAW double counting = 82240.70304400 -81844.18567587 entropy T*S EENTRO = 0.01185707 eigenvalues EBANDS = -5201.48921724 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.97569356 eV energy without entropy = -845.98755063 energy(sigma->0) = -845.97964592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.7587586E-03 (-0.3885166E-05) number of electron 560.0000136 magnetization augmentation part 41.7017469 magnetization Broyden mixing: rms(total) = 0.87677E-03 rms(broyden)= 0.87633E-03 rms(prec ) = 0.10248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8699 7.3556 3.2532 2.5135 2.4117 1.3241 1.3241 0.9896 0.9896 1.0619 1.0619 1.0997 0.9683 0.9129 0.9129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -78065.57501270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12569512 PAW double counting = 82235.53154424 -81839.01562260 entropy T*S EENTRO = 0.01186060 eigenvalues EBANDS = -5200.86465199 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.97645232 eV energy without entropy = -845.98831292 energy(sigma->0) = -845.98040585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2616 total energy-change (2. order) :-0.1169373E-03 (-0.2866813E-05) number of electron 560.0000136 magnetization augmentation part 41.7016590 magnetization Broyden mixing: rms(total) = 0.71714E-03 rms(broyden)= 0.71614E-03 rms(prec ) = 0.81236E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8029 7.4893 3.3323 2.5838 2.4395 1.2042 1.2042 1.0139 1.0139 1.0728 1.0728 0.9854 0.9046 0.9046 0.9108 0.9108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -78065.58546876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12713308 PAW double counting = 82235.90632344 -81839.38976904 entropy T*S EENTRO = 0.01186328 eigenvalues EBANDS = -5200.85638627 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.97656926 eV energy without entropy = -845.98843254 energy(sigma->0) = -845.98052368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.4662485E-04 (-0.3411882E-06) number of electron 560.0000136 magnetization augmentation part 41.7017620 magnetization Broyden mixing: rms(total) = 0.46366E-03 rms(broyden)= 0.46359E-03 rms(prec ) = 0.54477E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8579 7.6638 3.6138 2.6672 2.4233 1.5905 1.5905 1.1292 1.1292 0.9868 0.9868 1.0816 1.0816 1.0623 0.9250 0.9250 0.8702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -78065.57938104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12645039 PAW double counting = 82235.05390224 -81838.53696028 entropy T*S EENTRO = 0.01186296 eigenvalues EBANDS = -5200.86222516 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.97661588 eV energy without entropy = -845.98847884 energy(sigma->0) = -845.98057020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.6896289E-04 (-0.5473198E-06) number of electron 560.0000136 magnetization augmentation part 41.7017478 magnetization Broyden mixing: rms(total) = 0.25450E-03 rms(broyden)= 0.25414E-03 rms(prec ) = 0.29625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8957 8.1320 4.4501 2.8767 2.4874 1.7521 1.0145 1.0145 0.9916 0.9916 1.3144 1.3144 1.2116 1.0078 1.0078 0.9082 0.8761 0.8761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -78065.58105730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12728552 PAW double counting = 82235.66926778 -81839.15164828 entropy T*S EENTRO = 0.01186354 eigenvalues EBANDS = -5200.86213111 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.97668484 eV energy without entropy = -845.98854839 energy(sigma->0) = -845.98063936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.1619568E-04 (-0.2887399E-06) number of electron 560.0000136 magnetization augmentation part 41.7017065 magnetization Broyden mixing: rms(total) = 0.26196E-03 rms(broyden)= 0.26183E-03 rms(prec ) = 0.28342E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8582 8.1908 4.5215 2.8628 2.5014 1.7068 1.0858 1.0858 1.3839 1.3839 0.9867 0.9867 1.0672 1.0672 1.1256 0.9513 0.8778 0.8778 0.7846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -78065.58942979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12783523 PAW double counting = 82235.60655022 -81839.08869950 entropy T*S EENTRO = 0.01186397 eigenvalues EBANDS = -5200.85455618 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.97670104 eV energy without entropy = -845.98856501 energy(sigma->0) = -845.98065570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.2056906E-05 (-0.1309846E-06) number of electron 560.0000136 magnetization augmentation part 41.7017065 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46065.09256402 -Hartree energ DENC = -78065.59320855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12786255 PAW double counting = 82235.87988558 -81839.36209505 entropy T*S EENTRO = 0.01186369 eigenvalues EBANDS = -5200.85074633 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.97670310 eV energy without entropy = -845.98856678 energy(sigma->0) = -845.98065766 -------------------------------------------------------------------------------------------------------- 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 -90.1660 2 -90.2197 3 -89.9489 4 -89.9903 5 -89.8937 6 -90.1998 7 -90.1779 8 -90.0558 9 -90.1652 10 -89.9365 11 -89.9696 12 -90.2316 13 -90.1895 14 -90.0578 15 -90.3121 16 -90.1973 17 -90.9358 18 -90.0040 19 -90.2031 20 -90.1689 21 -90.1967 22 -90.1048 23 -90.0954 24 -90.3338 25 -89.9883 26 -90.3896 27 -90.1670 28 -91.0534 29 -90.5575 30 -90.3071 31 -90.2191 32 -75.5085 33 -76.1366 34 -76.1001 35 -75.7808 36 -76.5222 37 -75.9536 38 -76.0948 39 -75.6207 40 -76.0697 41 -76.0707 42 -76.0761 43 -75.4846 44 -76.0826 45 -76.0372 46 -76.0872 47 -76.4368 48 -75.5336 49 -75.8336 50 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-.113E-03 -.819E-04 0.544E+02 -.635E+02 -.187E+03 -.563E+02 0.660E+02 0.193E+03 0.157E+01 -.257E+01 -.591E+01 0.219E-04 -.108E-03 -.553E-04 ----------------------------------------------------------------------------------------------- -.101E+03 -.744E+02 0.533E+02 0.810E-12 -.284E-12 0.173E-11 0.102E+03 0.745E+02 -.533E+02 0.216E-02 -.475E-02 0.393E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.21358 1.26639 9.04507 -0.006219 0.091825 0.179766 3.60745 1.20693 7.19747 -0.074933 -0.055294 0.030452 2.96451 0.87262 14.27756 -0.082882 -0.006770 -0.012706 0.94443 3.87244 3.50819 -0.012634 -0.034993 0.078230 0.87618 3.72096 10.83849 0.070211 0.473084 -0.264513 3.39064 3.61268 5.35788 -0.004909 0.015163 0.022715 3.34994 3.39191 12.58023 -0.134496 0.201819 0.276846 1.22142 6.14950 8.95038 -0.107832 -0.193334 0.315003 3.66488 6.08197 7.18600 -0.024640 0.003771 0.146521 3.15238 5.79077 14.44114 -0.040698 -0.057848 -0.383908 1.07195 8.73013 3.43572 0.002234 -0.001578 0.075446 0.82611 8.53496 10.86184 0.235122 -0.173051 -0.013839 3.47007 8.49364 5.35472 -0.006514 -0.041649 0.019867 3.33862 8.19794 12.62641 0.008995 -0.281615 0.220728 6.05402 1.68671 9.06180 0.032819 -0.036856 -0.114276 8.43817 0.96283 7.22206 0.078793 -0.015461 -0.000355 7.90097 1.19722 14.46222 0.034733 0.076988 0.002225 5.77992 3.59475 3.48153 0.051958 -0.015412 0.090348 5.81259 4.13731 10.80144 -0.171351 0.820571 -0.094049 8.21829 3.38571 5.37797 0.024827 0.038116 0.021741 8.13882 3.44307 12.56197 -0.042866 0.009743 -0.001791 6.12592 6.61369 9.02469 -0.054209 -0.059582 0.201481 8.50051 5.89070 7.14882 0.068029 0.035329 0.125722 7.88723 6.39105 15.29283 0.217526 0.108726 -0.072557 5.85112 8.47203 3.45956 0.038372 0.000945 0.105682 5.71534 9.01134 10.85393 0.461031 -0.676119 0.707987 8.31669 8.28469 5.30648 -0.000038 0.004392 -0.002882 8.16192 8.32662 12.78161 -0.039928 0.148045 -0.124358 9.38869 3.77948 15.25295 0.053579 -0.156574 -0.109332 5.26886 2.21581 15.27843 -0.219592 -0.212703 -0.282994 5.62722 5.01955 16.77325 0.073373 -0.013869 0.153265 0.66226 0.16681 2.42295 -0.010215 -0.009009 -0.020288 0.75887 0.29854 10.27441 -0.102649 0.017624 -0.100243 2.90234 2.36454 6.28998 0.001363 0.032696 -0.014852 2.94529 1.83983 12.95547 -0.014128 -0.168078 -0.051620 1.46938 2.63659 2.52250 0.011135 0.026307 -0.027478 1.48663 2.71351 9.72389 -0.022237 -0.182213 -0.132007 4.03951 4.78911 6.27773 0.020340 -0.100016 -0.057917 3.48216 4.28110 13.96237 -0.149742 0.028253 -0.281915 4.49760 3.02877 4.31449 0.048556 -0.020307 -0.040296 4.33448 3.67200 11.26242 -0.353950 -0.641995 1.177967 2.13493 4.26225 4.55615 -0.061172 0.022581 -0.030626 1.90900 3.97007 12.03950 -0.073533 -0.022428 -0.130462 2.56977 0.70314 8.34894 0.051059 -0.005333 -0.067201 1.47614 0.69772 14.92427 -0.007340 0.047843 0.083225 0.10127 1.42851 7.87645 -0.056435 0.019756 -0.077276 8.73386 2.24963 15.42388 0.007704 0.027951 0.032776 0.45962 5.08884 2.57202 -0.005723 0.002541 -0.013446 0.65559 5.15467 10.10537 -0.255032 0.170363 -0.472537 2.96912 7.25033 6.28584 -0.015948 0.073880 -0.059576 3.69080 6.72228 13.20341 -0.154656 -0.009687 0.046909 1.58035 7.44972 2.50044 0.008979 -0.018124 -0.024393 1.36834 7.60243 9.65692 -0.030011 0.094606 -0.038234 4.07443 9.68731 6.28742 0.020271 -0.054743 -0.028222 3.64454 9.20464 13.85987 0.052537 0.075544 0.002958 4.60886 7.90561 4.34981 0.037551 0.003341 -0.025558 4.25067 8.49844 11.33230 0.363305 0.152000 -0.401678 2.24022 9.12930 4.50392 -0.046254 0.024909 -0.026431 1.79026 8.41934 12.16971 0.008356 0.024686 0.044001 2.66471 5.64461 8.39878 0.079911 0.021659 -0.116234 0.24468 6.27738 7.66230 -0.035526 0.057629 -0.122807 8.96107 5.24962 15.89568 0.064810 -0.098551 0.171158 5.40179 9.64412 2.45033 0.004527 -0.010837 -0.029965 5.57307 0.80063 10.34514 0.080359 -0.042467 0.206850 7.93010 1.91788 6.01076 -0.029969 0.047522 -0.010784 7.63376 1.95503 13.02842 -0.072737 0.011003 0.017572 6.30340 2.32626 2.53849 -0.014645 0.011279 -0.023744 6.38445 3.18246 9.61212 0.071583 -0.083607 0.134294 8.53081 4.35370 6.64493 -0.012486 -0.114037 -0.085975 8.96293 4.18080 13.72822 0.003681 -0.021165 -0.006724 9.46665 3.22759 4.35691 0.078898 -0.024346 -0.051455 9.18737 3.20005 11.41404 1.201768 -0.315703 -1.846024 6.94432 3.96806 4.55966 -0.070782 0.017000 -0.037990 6.85120 4.25520 12.05304 -0.031102 -0.000422 -0.036865 7.35881 0.96868 8.43178 -0.069234 0.019639 0.028405 6.47500 1.04417 15.28012 0.239523 0.037738 0.129767 4.91743 1.83061 7.91856 0.042362 0.006848 0.032201 3.84976 1.46122 15.52319 -0.246056 -0.012204 0.097225 5.36508 4.78358 2.47861 -0.009176 0.013052 -0.051130 5.69316 5.66081 10.26478 -0.190112 0.077062 -0.373897 8.01512 6.79763 5.89224 -0.034033 0.061826 -0.047724 8.09059 6.98408 13.74565 -0.113965 0.059705 -0.082731 6.34351 7.18914 2.52059 0.008618 0.003338 -0.027463 6.28342 8.11344 9.62901 -0.017424 0.093870 -0.109364 8.63301 9.22321 6.59846 0.006960 -0.051718 -0.033101 8.61969 9.53982 13.91322 -0.221581 -0.023546 0.135779 9.56397 8.15141 4.28599 0.087597 -0.022172 -0.038961 9.09184 8.09275 11.38789 -0.861639 0.265007 1.954690 7.04670 8.88143 4.49138 -0.086645 0.045382 -0.055737 6.72694 8.84001 12.16543 -0.027202 -0.044501 -0.011854 7.52852 6.07982 8.43060 -0.002444 -0.015442 -0.058209 6.42568 5.73213 15.49406 0.010538 -0.009695 -0.090341 5.03364 6.65883 7.83177 -0.024500 0.016335 -0.097046 4.01245 5.88171 15.84662 -0.398498 0.095245 -0.265077 5.31091 3.46874 16.27566 0.074476 -0.002703 0.258416 5.26943 2.64760 13.68059 0.018323 0.235503 -0.134716 8.08647 7.59743 16.37251 0.270819 0.304178 0.292228 1.17665 3.57311 15.76467 -0.113334 0.032386 0.013108 1.62624 6.31156 14.70136 0.122224 0.044340 0.040900 6.74575 4.71393 17.97719 0.632498 -0.225250 0.013505 4.62737 5.82214 17.91127 -0.163097 0.113651 1.112616 0.96997 1.11061 2.51920 0.001643 -0.016969 -0.003377 1.91101 2.92067 1.70578 0.005979 -0.016102 0.011443 0.89969 5.98315 2.57297 0.006245 0.001541 0.002865 2.01151 7.69841 1.66639 -0.002115 -0.010562 0.028967 5.73694 0.83651 2.53741 0.005010 -0.012112 -0.018534 6.67964 2.59178 1.68331 0.003613 -0.011184 0.012859 5.73957 5.70577 2.54378 0.014231 0.012157 0.002039 6.73312 7.44186 1.66745 0.009377 -0.017287 0.022446 5.97352 2.22156 13.14242 -0.026617 -0.010299 0.081787 0.78875 0.14553 14.50153 0.051341 0.027570 -0.008172 7.49087 8.35641 16.28520 -0.053337 0.134004 0.043177 1.44438 2.62815 15.79972 -0.055063 0.116015 -0.026914 1.11557 5.98595 15.46523 0.038117 -0.009895 0.009202 7.59793 5.16991 17.95082 0.178012 -0.015001 -0.086841 4.92121 5.88890 18.84763 0.120365 -0.258935 -0.771727 3.76920 6.27172 16.75742 -0.250085 -0.094521 -0.654062 ----------------------------------------------------------------------------------- total drift: 0.065356 0.054097 0.007011 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.9767030965 eV energy without entropy= -845.9885667847 energy(sigma->0) = -845.98065766 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.987 0.505 2.122 4 0.627 0.982 0.503 2.113 5 0.623 0.992 0.526 2.141 6 0.619 0.975 0.509 2.103 7 0.605 0.923 0.469 1.997 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.625 0.975 0.494 2.095 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.518 2.121 13 0.619 0.975 0.508 2.102 14 0.625 0.994 0.524 2.143 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.618 0.943 0.468 2.030 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.127 20 0.617 0.981 0.519 2.118 21 0.637 1.033 0.559 2.229 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.621 0.950 0.475 2.045 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.501 2.080 27 0.617 0.981 0.518 2.116 28 0.598 0.884 0.425 1.906 29 0.622 0.955 0.474 2.051 30 0.622 0.968 0.492 2.082 31 0.594 0.896 0.446 1.937 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 4.227 35 1.236 2.982 0.006 4.224 36 1.238 2.972 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.237 2.994 0.006 4.237 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.237 3.002 0.006 4.244 44 1.235 2.991 0.006 4.232 45 1.238 2.972 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.961 0.006 4.203 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 1.237 2.986 0.006 4.228 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 2.990 0.007 4.238 56 1.235 2.991 0.006 4.231 57 1.232 3.005 0.005 4.242 58 1.234 2.992 0.005 4.231 59 1.233 2.996 0.005 4.234 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.240 2.955 0.006 4.201 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 1.242 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.997 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.261 73 1.232 2.996 0.005 4.233 74 1.237 2.997 0.006 4.240 75 1.232 3.004 0.005 4.241 76 1.240 2.949 0.006 4.196 77 1.231 3.005 0.005 4.241 78 1.242 2.977 0.007 4.226 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.240 81 1.235 2.994 0.006 4.235 82 1.228 2.965 0.004 4.197 83 1.238 2.972 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 2.943 0.005 4.181 87 1.229 3.009 0.004 4.242 88 1.238 2.955 0.006 4.198 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.211 91 1.231 3.007 0.005 4.244 92 1.239 2.980 0.006 4.225 93 1.231 3.007 0.005 4.242 94 1.236 2.992 0.008 4.236 95 1.226 2.999 0.004 4.229 96 1.244 2.984 0.010 4.238 97 1.243 2.963 0.011 4.217 98 1.245 2.954 0.011 4.210 99 1.243 2.962 0.010 4.215 100 1.243 2.960 0.010 4.214 101 1.242 2.955 0.010 4.207 102 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 0.147 0.006 0.000 0.154 112 0.154 0.006 0.000 0.160 113 0.147 0.006 0.000 0.153 114 0.150 0.006 0.000 0.156 115 0.155 0.006 0.000 0.161 116 0.150 0.005 0.000 0.156 117 0.131 0.006 0.000 0.138 -------------------------------------------------- tot 108.05 239.27 16.07 363.39 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): 1070.071 User time (sec): 882.066 System time (sec): 188.005 Elapsed time (sec): 1070.293 Maximum memory used (kb): 941932. Average memory used (kb): N/A Minor page faults: 306894 Major page faults: 0 Voluntary context switches: 22190