iterations/neb0_image06_iter43_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 10:00:25 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 0.610- 55 1.62 45 1.63 35 1.63 78 1.64 4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.348 0.537- 39 1.64 43 1.64 35 1.65 41 1.67 8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.324 0.594 0.616- 39 1.61 94 1.63 51 1.63 99 1.63 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- 51 1.61 57 1.62 55 1.62 59 1.63 15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.811 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.63 68 1.63 20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.835 0.353 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.811 0.657 0.653- 92 1.63 97 1.64 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 1.66 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.837 0.855 0.545- 90 1.64 82 1.66 88 1.69 86 1.72 29 0.963 0.387 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.539 0.227 0.652- 95 1.62 78 1.62 96 1.65 76 1.68 31 0.579 0.514 0.717- 95 1.66 100 1.67 92 1.68 101 1.74 94 2.09 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 0.188 0.553- 3 1.63 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 0.595- 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 1.67 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 0.152 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 0.378 0.690 0.564- 14 1.61 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 0.945 0.592- 3 1.62 14 1.62 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.62 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.184 0.864 0.520- 12 1.63 14 1.63 60 0.273 0.579 0.358- 8 1.63 9 1.63 61 0.025 0.644 0.327- 23 1.62 8 1.62 62 0.919 0.538 0.679- 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 1.58 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.437 0.514- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.665 0.109 0.653- 17 1.65 30 1.68 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.394 0.150 0.663- 30 1.62 3 1.64 79 0.551 0.491 0.106- 108 1.00 18 1.61 80 0.584 0.581 0.438- 19 1.62 22 1.62 81 0.823 0.698 0.252- 23 1.62 27 1.63 82 0.829 0.717 0.587- 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 0.883 0.979 0.594- 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 1.69 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.690 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.660 0.590 0.661- 24 1.63 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.410 0.602 0.675- 117 1.01 10 1.63 31 2.09 95 0.544 0.355 0.695- 30 1.62 31 1.66 96 0.541 0.274 0.584- 110 0.98 30 1.65 97 0.831 0.781 0.700- 112 0.97 24 1.64 98 0.120 0.367 0.673- 113 0.98 29 1.62 99 0.168 0.648 0.628- 114 0.97 10 1.63 100 0.695 0.483 0.767- 115 0.96 31 1.67 101 0.471 0.597 0.765- 116 0.98 31 1.74 102 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 0.115 0.614 0.660- 99 0.97 115 0.781 0.532 0.766- 100 0.96 116 0.507 0.604 0.804- 101 0.98 117 0.386 0.641 0.714- 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 0.303886320 0.089690880 0.609533840 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342929580 0.348142900 0.536928950 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.323870260 0.593783970 0.615946660 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342690620 0.840504420 0.539333390 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.810697090 0.123529740 0.617389380 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834981610 0.353379010 0.536187870 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.811448420 0.657117950 0.652819090 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837333150 0.854934180 0.545440280 0.963373370 0.387204020 0.650925120 0.539243990 0.226839930 0.651523270 0.578901070 0.514375720 0.716586560 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.302105900 0.187974370 0.553016590 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.356510740 0.439146710 0.595319070 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195555610 0.407422470 0.513591900 0.263719420 0.072158670 0.356370560 0.151612890 0.071761840 0.637136550 0.010392970 0.146599630 0.336202620 0.896297390 0.231049880 0.658442570 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.378302340 0.689660920 0.563658960 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.374246030 0.945338400 0.591650670 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183634730 0.863944930 0.519512360 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.919001370 0.537701520 0.678784310 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.782896570 0.200719180 0.556212080 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919884430 0.429006080 0.585960390 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.702983940 0.436753860 0.514408240 0.755190000 0.099409530 0.359906590 0.665359720 0.109192920 0.652772230 0.504645980 0.187864810 0.338000330 0.393649540 0.150228970 0.662854210 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.829046710 0.717063230 0.586586100 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.882868280 0.979056680 0.594301610 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.690206630 0.906891620 0.519271510 0.772605710 0.623934630 0.359856240 0.659792250 0.589741160 0.661389280 0.516571310 0.683355240 0.334295690 0.410495850 0.602037850 0.675168920 0.543549980 0.355477930 0.695085360 0.540676950 0.273618980 0.583646830 0.831357840 0.781482680 0.699558640 0.120124280 0.367118040 0.672939460 0.168235640 0.648045660 0.628008220 0.694834700 0.482993900 0.767364450 0.470928770 0.596688820 0.764923240 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 0.612619920 0.227818060 0.561311750 0.081317700 0.015200580 0.619007330 0.768544070 0.858356710 0.695264530 0.147893590 0.270421770 0.674320850 0.114620200 0.614317740 0.660188680 0.780879340 0.531515780 0.765518730 0.507353710 0.604001350 0.803752660 0.386437800 0.641496910 0.713656720 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 0.30388632 0.08969088 0.60953384 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34292958 0.34814290 0.53692895 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32387026 0.59378397 0.61594666 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34269062 0.84050442 0.53933339 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.81069709 0.12352974 0.61738938 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83498161 0.35337901 0.53618787 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81144842 0.65711795 0.65281909 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83733315 0.85493418 0.54544028 0.96337337 0.38720402 0.65092512 0.53924399 0.22683993 0.65152327 0.57890107 0.51437572 0.71658656 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30210590 0.18797437 0.55301659 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35651074 0.43914671 0.59531907 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19555561 0.40742247 0.51359190 0.26371942 0.07215867 0.35637056 0.15161289 0.07176184 0.63713655 0.01039297 0.14659963 0.33620262 0.89629739 0.23104988 0.65844257 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37830234 0.68966092 0.56365896 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37424603 0.94533840 0.59165067 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18363473 0.86394493 0.51951236 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.91900137 0.53770152 0.67878431 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78289657 0.20071918 0.55621208 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91988443 0.42900608 0.58596039 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70298394 0.43675386 0.51440824 0.75519000 0.09940953 0.35990659 0.66535972 0.10919292 0.65277223 0.50464598 0.18786481 0.33800033 0.39364954 0.15022897 0.66285421 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82904671 0.71706323 0.58658610 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.88286828 0.97905668 0.59430161 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.69020663 0.90689162 0.51927151 0.77260571 0.62393463 0.35985624 0.65979225 0.58974116 0.66138928 0.51657131 0.68335524 0.33429569 0.41049585 0.60203785 0.67516892 0.54354998 0.35547793 0.69508536 0.54067695 0.27361898 0.58364683 0.83135784 0.78148268 0.69955864 0.12012428 0.36711804 0.67293946 0.16823564 0.64804566 0.62800822 0.69483470 0.48299390 0.76736445 0.47092877 0.59668882 0.76492324 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 0.61261992 0.22781806 0.56131175 0.08131770 0.01520058 0.61900733 0.76854407 0.85835671 0.69526453 0.14789359 0.27042177 0.67432085 0.11462020 0.61431774 0.66018868 0.78087934 0.53151578 0.76551873 0.50735371 0.60400135 0.80375266 0.38643780 0.64149691 0.71365672 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.96116555 0.87397664 14.27996375 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.34161556 3.39241582 12.57899962 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.15589545 5.78602101 14.43020125 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33928706 8.19014403 12.63533007 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.89969187 1.20371332 14.46400083 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13632800 3.44343815 12.56163784 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.90701307 6.40316758 15.29403674 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15924216 8.33075223 12.77840034 9.38741840 3.77303988 15.24966542 5.25456600 2.21040087 15.26367868 5.64099727 5.01224162 16.78796062 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.94381656 1.83168241 12.95589571 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.47395473 4.27918607 13.94694467 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90555644 3.97005492 12.03226668 2.56976642 0.70313717 8.34893544 1.47736452 0.69927033 14.92663121 0.10127243 1.42851371 7.87644740 8.73380858 2.25142397 15.42578183 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.68629906 6.72027670 13.20522174 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64677308 9.21167988 13.86100257 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78939557 8.41855586 12.17096933 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.95504343 5.23953568 15.90234160 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.62879470 1.95587192 13.03075862 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96364825 4.18037253 13.72769251 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85010047 4.25586937 12.05139164 7.35881302 0.96867827 8.43177642 6.48347803 1.06401075 15.29293892 4.91743192 1.83061483 7.91856357 3.83584709 1.46387916 15.52913632 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.07849644 6.98729357 13.74235144 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.60295104 9.54024159 13.92310794 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.72559427 8.83704215 12.16532677 7.52851727 6.07981869 8.43059684 6.42922682 5.74662658 15.49481641 5.03363615 6.65883213 7.83177245 4.00000292 5.86644946 15.81764140 5.29652494 3.46389070 16.28423739 5.26852922 2.66623090 13.67349117 8.10101683 7.61501731 16.38903596 1.17052942 3.57731566 15.76541033 1.63934191 6.31476429 14.71277562 6.77069166 4.70644712 17.97756878 4.58888063 5.81432680 17.92037689 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 5.96956454 2.21993208 13.15023206 0.79238569 0.14811932 14.50190564 7.48893935 8.36410246 16.28843492 1.44112247 2.63507626 15.79777309 1.11689591 5.98610864 15.46668913 7.60913817 5.17925985 17.93432784 4.94381690 5.88558243 18.83006012 3.76557358 6.25095117 16.71932127 -------------------------------------------------------------------------------------------------------- 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 426130. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12064. 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) : 0.4240159E+04 (-0.2386291E+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 = 46036.51724824 -Hartree energ DENC = -76142.73301866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.33751453 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00973648 eigenvalues EBANDS = -1927.01327266 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4240.15865138 eV energy without entropy = 4240.16838786 energy(sigma->0) = 4240.16189687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4668384E+04 (-0.4571852E+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 = 46036.51724824 -Hartree energ DENC = -76142.73301866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.33751453 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01800531 eigenvalues EBANDS = -6595.42521278 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.22554696 eV energy without entropy = -428.24355227 energy(sigma->0) = -428.23154873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5141136E+03 (-0.5118718E+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 = 46036.51724824 -Hartree energ DENC = -76142.73301866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.33751453 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02791006 eigenvalues EBANDS = -7109.54867095 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.33910037 eV energy without entropy = -942.36701044 energy(sigma->0) = -942.34840373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1226592E+02 (-0.1221954E+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 = 46036.51724824 -Hartree energ DENC = -76142.73301866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.33751453 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02837583 eigenvalues EBANDS = -7121.81505453 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.60501819 eV energy without entropy = -954.63339402 energy(sigma->0) = -954.61447680 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4020128E+00 (-0.4014662E+00) number of electron 560.0000299 magnetization augmentation part 51.9079542 magnetization Broyden mixing: rms(total) = 0.81149E+01 rms(broyden)= 0.81093E+01 rms(prec ) = 0.84268E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -76142.73301866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.33751453 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02782297 eigenvalues EBANDS = -7122.21651449 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.00703101 eV energy without entropy = -955.03485398 energy(sigma->0) = -955.01630533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080349E+03 (-0.4700577E+02) number of electron 560.0000260 magnetization augmentation part 42.2781273 magnetization Broyden mixing: rms(total) = 0.37523E+01 rms(broyden)= 0.37500E+01 rms(prec ) = 0.37853E+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 = 46036.51724824 -Hartree energ DENC = -77459.03912506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.12330128 PAW double counting = 45851.88014229 -45455.25645943 entropy T*S EENTRO = 0.01423352 eigenvalues EBANDS = -5757.92865475 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.97214291 eV energy without entropy = -846.98637643 energy(sigma->0) = -846.97688741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4697858E+00 (-0.1462564E+01) number of electron 560.0000260 magnetization augmentation part 41.5845331 magnetization Broyden mixing: rms(total) = 0.14576E+01 rms(broyden)= 0.14573E+01 rms(prec ) = 0.14860E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2770 1.2770 1.2770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -77675.98426702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.27321652 PAW double counting = 65425.67846754 -65028.76413123 entropy T*S EENTRO = 0.01179460 eigenvalues EBANDS = -5551.95185676 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.50235711 eV energy without entropy = -846.51415172 energy(sigma->0) = -846.50628865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3555447E+00 (-0.9681345E-01) number of electron 560.0000261 magnetization augmentation part 41.8026009 magnetization Broyden mixing: rms(total) = 0.59601E+00 rms(broyden)= 0.59599E+00 rms(prec ) = 0.61402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5593 1.0857 1.0857 2.5066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -77780.50116451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.17659477 PAW double counting = 75347.12909658 -74950.26197069 entropy T*S EENTRO = 0.01180768 eigenvalues EBANDS = -5450.93559542 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.14681237 eV energy without entropy = -846.15862005 energy(sigma->0) = -846.15074826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.7256179E-01 (-0.4282515E-01) number of electron 560.0000261 magnetization augmentation part 41.7255822 magnetization Broyden mixing: rms(total) = 0.86725E-01 rms(broyden)= 0.86681E-01 rms(prec ) = 0.99598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5011 2.5168 1.0372 1.0372 1.4132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -77916.50898000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.13870886 PAW double counting = 83232.40087457 -82836.11121657 entropy T*S EENTRO = 0.01194853 eigenvalues EBANDS = -5320.24000519 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.07425058 eV energy without entropy = -846.08619910 energy(sigma->0) = -846.07823342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.4974810E-02 (-0.6856919E-02) number of electron 560.0000261 magnetization augmentation part 41.6837371 magnetization Broyden mixing: rms(total) = 0.57545E-01 rms(broyden)= 0.57515E-01 rms(prec ) = 0.68458E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3996 2.5558 1.7086 1.0291 1.0291 0.6757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -77944.17448504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.67786108 PAW double counting = 82751.86759311 -82355.53591125 entropy T*S EENTRO = 0.01193600 eigenvalues EBANDS = -5293.15068890 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06927576 eV energy without entropy = -846.08121177 energy(sigma->0) = -846.07325443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.6516566E-02 (-0.6805077E-03) number of electron 560.0000261 magnetization augmentation part 41.6966496 magnetization Broyden mixing: rms(total) = 0.31411E-01 rms(broyden)= 0.31407E-01 rms(prec ) = 0.43391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4827 2.4855 2.3084 1.0283 1.0283 1.0229 1.0229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -77959.53774438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81471619 PAW double counting = 82533.71165359 -82137.29103062 entropy T*S EENTRO = 0.01207814 eigenvalues EBANDS = -5278.00685134 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06275920 eV energy without entropy = -846.07483734 energy(sigma->0) = -846.06678524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.6003067E-02 (-0.7383290E-03) number of electron 560.0000261 magnetization augmentation part 41.6977889 magnetization Broyden mixing: rms(total) = 0.12457E-01 rms(broyden)= 0.12443E-01 rms(prec ) = 0.23931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5139 2.9696 2.5115 1.1570 1.1570 0.9037 0.9491 0.9491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -77982.22461499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.96676051 PAW double counting = 82218.50552629 -81822.01436887 entropy T*S EENTRO = 0.01261724 eigenvalues EBANDS = -5255.53709554 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05675613 eV energy without entropy = -846.06937337 energy(sigma->0) = -846.06096188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) : 0.4148658E-03 (-0.5362655E-03) number of electron 560.0000261 magnetization augmentation part 41.7032557 magnetization Broyden mixing: rms(total) = 0.14760E-01 rms(broyden)= 0.14752E-01 rms(prec ) = 0.19928E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5235 3.1763 2.5380 1.1896 1.1896 1.1595 1.1595 0.8877 0.8877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78000.63129527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.05890232 PAW double counting = 82136.23163608 -81739.69140975 entropy T*S EENTRO = 0.01343719 eigenvalues EBANDS = -5237.27203107 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05634127 eV energy without entropy = -846.06977845 energy(sigma->0) = -846.06082033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3272972E-02 (-0.3775211E-03) number of electron 560.0000261 magnetization augmentation part 41.7009362 magnetization Broyden mixing: rms(total) = 0.10015E-01 rms(broyden)= 0.10002E-01 rms(prec ) = 0.13440E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6490 3.6549 2.4283 2.4283 1.1767 1.1767 0.9014 1.0306 1.0220 1.0220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78012.43319425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.09864760 PAW double counting = 82192.76666558 -81796.22954717 entropy T*S EENTRO = 0.01441020 eigenvalues EBANDS = -5225.51101543 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.05961424 eV energy without entropy = -846.07402444 energy(sigma->0) = -846.06441764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3507 total energy-change (2. order) :-0.4901373E-02 (-0.1905659E-03) number of electron 560.0000261 magnetization augmentation part 41.6997602 magnetization Broyden mixing: rms(total) = 0.66311E-02 rms(broyden)= 0.65941E-02 rms(prec ) = 0.85894E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6184 4.2006 2.5537 2.5537 1.1462 1.1462 1.0442 1.0442 0.9507 0.9317 0.6128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78025.02664546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13317133 PAW double counting = 82298.02278143 -81901.49245530 entropy T*S EENTRO = 0.01713578 eigenvalues EBANDS = -5212.95292261 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06451561 eV energy without entropy = -846.08165139 energy(sigma->0) = -846.07022754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1114635E-02 (-0.1113538E-03) number of electron 560.0000261 magnetization augmentation part 41.6983116 magnetization Broyden mixing: rms(total) = 0.83720E-02 rms(broyden)= 0.83440E-02 rms(prec ) = 0.10449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5564 4.3691 2.6928 2.4990 1.0999 1.0999 1.0819 1.0819 0.9046 0.8996 0.8996 0.4922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78028.21924065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13809419 PAW double counting = 82298.05341431 -81901.52549809 entropy T*S EENTRO = 0.01931178 eigenvalues EBANDS = -5209.76613101 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06563025 eV energy without entropy = -846.08494202 energy(sigma->0) = -846.07206750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3273 total energy-change (2. order) :-0.6539363E-04 (-0.2320441E-04) number of electron 560.0000261 magnetization augmentation part 41.6977380 magnetization Broyden mixing: rms(total) = 0.75570E-02 rms(broyden)= 0.75529E-02 rms(prec ) = 0.90636E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5576 4.7983 2.7329 2.4835 1.1105 1.1077 1.1077 1.0945 1.0945 0.9133 0.9133 0.9135 0.4212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78028.13249789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14264975 PAW double counting = 82303.17553532 -81906.65019305 entropy T*S EENTRO = 0.01773975 eigenvalues EBANDS = -5209.85334876 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06569564 eV energy without entropy = -846.08343539 energy(sigma->0) = -846.07160889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3633 total energy-change (2. order) :-0.3409824E-03 (-0.2842192E-04) number of electron 560.0000261 magnetization augmentation part 41.6970762 magnetization Broyden mixing: rms(total) = 0.68855E-02 rms(broyden)= 0.68723E-02 rms(prec ) = 0.79685E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5737 5.1816 1.5712 2.7542 2.4872 1.0912 1.0912 1.0963 1.0963 0.9274 0.9274 0.8753 0.6795 0.6795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78028.49295718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14587405 PAW double counting = 82302.24094681 -81905.71616556 entropy T*S EENTRO = 0.01613406 eigenvalues EBANDS = -5209.49428804 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06603662 eV energy without entropy = -846.08217068 energy(sigma->0) = -846.07141464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3813 total energy-change (2. order) :-0.6638562E-03 (-0.3169856E-04) number of electron 560.0000261 magnetization augmentation part 41.6978351 magnetization Broyden mixing: rms(total) = 0.56064E-02 rms(broyden)= 0.55912E-02 rms(prec ) = 0.64547E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6345 5.5041 2.0231 2.7961 2.4989 1.1322 1.1322 1.1017 1.1017 1.1219 1.1219 0.9276 0.9276 0.8817 0.6120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78028.39526581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.14009977 PAW double counting = 82299.85709594 -81903.33058949 entropy T*S EENTRO = 0.01457932 eigenvalues EBANDS = -5209.58703944 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06670048 eV energy without entropy = -846.08127980 energy(sigma->0) = -846.07156025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 4137 total energy-change (2. order) :-0.1235705E-02 (-0.5584042E-04) number of electron 560.0000261 magnetization augmentation part 41.6972841 magnetization Broyden mixing: rms(total) = 0.52851E-02 rms(broyden)= 0.52706E-02 rms(prec ) = 0.60565E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6696 5.5785 2.4220 2.8158 2.5162 1.6523 1.6523 1.0953 1.0953 1.0899 1.0899 0.9064 0.9064 0.8741 0.6746 0.6746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78027.79191278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13858047 PAW double counting = 82297.92571893 -81901.40069989 entropy T*S EENTRO = 0.01287295 eigenvalues EBANDS = -5210.18691509 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06793618 eV energy without entropy = -846.08080913 energy(sigma->0) = -846.07222717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 4299 total energy-change (2. order) :-0.1533026E-02 (-0.1731692E-03) number of electron 560.0000261 magnetization augmentation part 41.6975500 magnetization Broyden mixing: rms(total) = 0.10545E-01 rms(broyden)= 0.10541E-01 rms(prec ) = 0.11856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5975 5.9068 2.0190 2.8831 2.4609 1.4901 1.4901 1.0837 1.0837 1.1267 1.1267 0.9626 0.9626 0.8767 0.6921 0.6921 0.7034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78025.83255351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13247735 PAW double counting = 82291.46048797 -81894.93541801 entropy T*S EENTRO = 0.01186055 eigenvalues EBANDS = -5212.14074279 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06946921 eV energy without entropy = -846.08132976 energy(sigma->0) = -846.07342272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) : 0.3374992E-03 (-0.1223506E-03) number of electron 560.0000261 magnetization augmentation part 41.6980314 magnetization Broyden mixing: rms(total) = 0.97172E-02 rms(broyden)= 0.97162E-02 rms(prec ) = 0.10634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5124 5.9029 1.9910 2.8794 2.4602 0.7908 1.5029 1.5029 1.0791 1.0791 1.1266 1.1266 0.9647 0.9647 0.8748 0.6919 0.6919 0.0818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78027.60303215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12985755 PAW double counting = 82286.05558304 -81889.52904776 entropy T*S EENTRO = 0.01236290 eigenvalues EBANDS = -5210.36927451 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06913171 eV energy without entropy = -846.08149461 energy(sigma->0) = -846.07325268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.2572900E-04 (-0.2427065E-04) number of electron 560.0000261 magnetization augmentation part 41.6980537 magnetization Broyden mixing: rms(total) = 0.84214E-02 rms(broyden)= 0.84211E-02 rms(prec ) = 0.92630E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4894 5.9861 2.8787 2.4744 1.5343 1.5343 1.5244 1.5244 1.0658 1.0658 1.1202 1.1202 0.9623 0.9623 0.8758 0.7034 0.7034 0.3865 0.3865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78027.69689799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13023365 PAW double counting = 82284.91326240 -81888.38690952 entropy T*S EENTRO = 0.01241395 eigenvalues EBANDS = -5210.27567915 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06915744 eV energy without entropy = -846.08157139 energy(sigma->0) = -846.07329542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2877 total energy-change (2. order) : 0.3594514E-04 (-0.5568515E-05) number of electron 560.0000261 magnetization augmentation part 41.6981573 magnetization Broyden mixing: rms(total) = 0.73597E-02 rms(broyden)= 0.73595E-02 rms(prec ) = 0.81225E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6005 6.7157 1.9614 1.9614 3.0985 2.4617 2.2091 0.9917 0.9917 0.9906 0.9906 1.1648 1.1648 1.0313 1.0313 0.8923 0.8923 0.8052 0.6079 0.4467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78028.28293253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13100379 PAW double counting = 82284.48588333 -81887.95925586 entropy T*S EENTRO = 0.01273588 eigenvalues EBANDS = -5209.69097533 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06912149 eV energy without entropy = -846.08185737 energy(sigma->0) = -846.07336679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 4812 total energy-change (2. order) : 0.1308042E-03 (-0.2432370E-03) number of electron 560.0000261 magnetization augmentation part 41.6984988 magnetization Broyden mixing: rms(total) = 0.94443E-02 rms(broyden)= 0.93742E-02 rms(prec ) = 0.10768E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5272 6.7282 1.9894 1.9894 3.0822 2.4646 2.1871 0.9745 0.9745 0.9967 0.9967 1.1696 1.1696 1.0139 1.0139 0.8963 0.8963 0.8018 0.6532 0.4079 0.1388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78032.06953334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13306334 PAW double counting = 82272.73300046 -81876.20556023 entropy T*S EENTRO = 0.01819238 eigenvalues EBANDS = -5205.91257253 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06899069 eV energy without entropy = -846.08718307 energy(sigma->0) = -846.07505482 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) :-0.1891479E-03 (-0.1378935E-03) number of electron 560.0000261 magnetization augmentation part 41.6981346 magnetization Broyden mixing: rms(total) = 0.71905E-02 rms(broyden)= 0.71869E-02 rms(prec ) = 0.83977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4612 6.7198 1.9886 1.9886 3.0863 2.4746 2.2030 0.9787 0.9787 1.1924 1.1924 0.9555 0.9555 1.0404 1.0404 0.8639 0.8639 0.7927 0.5491 0.4949 0.0801 0.2449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78031.94473076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13309276 PAW double counting = 82272.80014626 -81876.27272380 entropy T*S EENTRO = 0.01785464 eigenvalues EBANDS = -5206.03723817 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06917984 eV energy without entropy = -846.08703448 energy(sigma->0) = -846.07513138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2508 total energy-change (2. order) : 0.1684214E-04 (-0.1745594E-05) number of electron 560.0000261 magnetization augmentation part 41.6981118 magnetization Broyden mixing: rms(total) = 0.72029E-02 rms(broyden)= 0.72027E-02 rms(prec ) = 0.84514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4208 6.7650 3.0903 1.9954 1.9954 2.4861 2.2184 0.9009 0.9009 1.1835 1.1835 0.9694 0.9694 1.0460 1.0460 0.8765 0.8765 0.8051 0.5813 0.5813 0.2300 0.2300 0.3256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78031.98321066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13338931 PAW double counting = 82272.77771049 -81876.25048621 entropy T*S EENTRO = 0.01793408 eigenvalues EBANDS = -5205.99891923 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06916300 eV energy without entropy = -846.08709707 energy(sigma->0) = -846.07514102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) : 0.1468907E-04 (-0.3708558E-06) number of electron 560.0000261 magnetization augmentation part 41.6981394 magnetization Broyden mixing: rms(total) = 0.73405E-02 rms(broyden)= 0.73404E-02 rms(prec ) = 0.86333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 7.2367 3.2489 1.8875 1.8875 2.5093 2.4429 0.8174 1.1725 1.1725 1.1002 1.1002 1.0711 1.0711 0.9566 0.9566 0.9399 0.9399 0.8344 0.6452 0.6452 0.4399 0.4399 0.3616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78032.01238389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13326408 PAW double counting = 82273.27405867 -81876.74662067 entropy T*S EENTRO = 0.01805929 eigenvalues EBANDS = -5205.96994501 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06914831 eV energy without entropy = -846.08720760 energy(sigma->0) = -846.07516807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 3993 total energy-change (2. order) :-0.3064812E-03 (-0.2181909E-04) number of electron 560.0000261 magnetization augmentation part 41.6982879 magnetization Broyden mixing: rms(total) = 0.70280E-02 rms(broyden)= 0.70175E-02 rms(prec ) = 0.76792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4506 7.3632 3.3072 1.7991 1.7991 2.6118 2.4231 1.0863 1.1761 1.1761 1.0680 1.0680 1.1282 1.1282 0.9675 0.9675 0.8751 0.8580 0.8580 0.6219 0.6161 0.6161 0.4671 0.4671 0.3658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78031.82334042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.13114958 PAW double counting = 82264.86457986 -81868.33898986 entropy T*S EENTRO = 0.01643503 eigenvalues EBANDS = -5206.15370821 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06945479 eV energy without entropy = -846.08588982 energy(sigma->0) = -846.07493313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) :-0.1841890E-03 (-0.2730466E-04) number of electron 560.0000261 magnetization augmentation part 41.6986909 magnetization Broyden mixing: rms(total) = 0.83799E-02 rms(broyden)= 0.83752E-02 rms(prec ) = 0.88563E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3936 7.3681 3.3061 1.7929 1.7929 2.6107 2.4236 1.1048 1.1696 1.1696 1.0652 1.0652 1.1261 1.1261 0.9684 0.9684 0.8737 0.8551 0.8551 0.6180 0.6021 0.6021 0.4685 0.4685 0.3659 0.0744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78031.55390120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12863431 PAW double counting = 82262.74924645 -81866.22419420 entropy T*S EENTRO = 0.01554779 eigenvalues EBANDS = -5206.41939135 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06963898 eV energy without entropy = -846.08518677 energy(sigma->0) = -846.07482157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2949 total energy-change (2. order) :-0.2410272E-04 (-0.5783162E-05) number of electron 560.0000261 magnetization augmentation part 41.6986123 magnetization Broyden mixing: rms(total) = 0.82304E-02 rms(broyden)= 0.82301E-02 rms(prec ) = 0.87359E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 7.4131 3.3477 1.7892 1.7892 2.6153 2.4290 1.1224 1.1750 1.1750 1.0809 1.0809 1.1290 1.1290 0.9642 0.9642 0.8756 0.8631 0.8631 0.6028 0.5552 0.5552 0.4627 0.4627 0.3651 0.2581 0.2581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78031.53995753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12849552 PAW double counting = 82262.83032123 -81866.30525035 entropy T*S EENTRO = 0.01551246 eigenvalues EBANDS = -5206.43320363 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06966308 eV energy without entropy = -846.08517554 energy(sigma->0) = -846.07483390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.3872636E-05 (-0.5671212E-07) number of electron 560.0000261 magnetization augmentation part 41.6986123 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46036.51724824 -Hartree energ DENC = -78031.55970080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1822.12824518 PAW double counting = 82263.04139892 -81866.51607218 entropy T*S EENTRO = 0.01556003 eigenvalues EBANDS = -5206.41351733 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.06966695 eV energy without entropy = -846.08522698 energy(sigma->0) = -846.07485363 -------------------------------------------------------------------------------------------------------- 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 -90.1691 2 -90.2190 3 -89.9472 4 -89.9871 5 -89.8881 6 -90.1976 7 -90.1891 8 -90.0565 9 -90.1639 10 -89.8795 11 -89.9660 12 -90.2462 13 -90.1870 14 -90.1039 15 -90.3135 16 -90.1981 17 -90.9428 18 -90.0011 19 -90.1994 20 -90.1674 21 -90.2326 22 -90.1056 23 -90.0947 24 -90.3951 25 -89.9850 26 -90.3900 27 -90.1651 28 -91.0852 29 -90.5559 30 -90.3535 31 -90.2922 32 -75.5029 33 -76.1485 34 -76.0989 35 -75.7967 36 -76.5184 37 -75.9577 38 -76.0932 39 -75.6750 40 -76.0670 41 -76.0527 42 -76.0735 43 -75.5396 44 -76.0843 45 -76.0758 46 -76.0900 47 -76.4810 48 -75.5287 49 -75.8348 50 -76.0530 51 -75.9821 52 -76.5010 53 -76.0581 54 -76.1082 55 -76.0010 56 -76.0579 57 -76.1221 58 -76.0568 59 -76.1662 60 -76.0144 61 -75.9783 62 -76.3327 63 -75.5339 64 -76.3389 65 -76.0829 66 -76.6864 67 -76.5650 68 -76.2610 69 -76.0596 70 -76.3492 71 -76.0754 72 -76.1474 73 -76.0581 74 -76.3230 75 -76.1551 76 -76.4474 77 -76.1822 78 -76.0612 79 -75.5583 80 -75.9455 81 -76.0445 82 -76.3701 83 -76.5618 84 -76.0778 85 -76.1027 86 -76.6991 87 -76.0565 88 -76.3401 89 -76.0444 90 -76.2527 91 -76.0676 92 -75.6982 93 -76.0864 94 -76.4309 95 -75.9418 96 -76.2291 97 -76.0177 98 -76.1537 99 -75.8305 100 -75.3157 101 -76.0218 102 -38.9919 103 -40.7434 104 -39.0310 105 -40.7188 106 -39.0042 107 -40.7796 108 -39.0372 109 -40.7796 110 -40.2142 111 -40.1088 112 -40.3300 113 -40.0151 114 -39.9712 115 -39.7921 116 -40.0361 117 -39.7904 E-fermi : -1.8894 XC(G=0): -6.1348 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.1704 2.00000 2 -21.7484 2.00000 3 -21.6601 2.00000 4 -21.5639 2.00000 5 -21.5314 2.00000 6 -21.4449 2.00000 7 -21.4105 2.00000 8 -21.3809 2.00000 9 -21.3678 2.00000 10 -21.3620 2.00000 11 -21.3569 2.00000 12 -21.2800 2.00000 13 -21.2434 2.00000 14 -21.1626 2.00000 15 -21.0798 2.00000 16 -20.9567 2.00000 17 -20.9060 2.00000 18 -20.8838 2.00000 19 -20.8725 2.00000 20 -20.8531 2.00000 21 -20.8442 2.00000 22 -20.8185 2.00000 23 -20.8152 2.00000 24 -20.6904 2.00000 25 -20.5596 2.00000 26 -20.4535 2.00000 27 -20.4335 2.00000 28 -20.4116 2.00000 29 -20.3730 2.00000 30 -20.3692 2.00000 31 -20.3587 2.00000 32 -20.3396 2.00000 33 -20.2274 2.00000 34 -20.1751 2.00000 35 -20.1558 2.00000 36 -20.1393 2.00000 37 -20.0987 2.00000 38 -20.0602 2.00000 39 -20.0543 2.00000 40 -19.9960 2.00000 41 -19.9707 2.00000 42 -19.9406 2.00000 43 -19.9225 2.00000 44 -19.8968 2.00000 45 -19.8799 2.00000 46 -19.8388 2.00000 47 -19.8323 2.00000 48 -19.8037 2.00000 49 -19.7954 2.00000 50 -19.7793 2.00000 51 -19.7762 2.00000 52 -19.7659 2.00000 53 -19.7632 2.00000 54 -19.7586 2.00000 55 -19.7394 2.00000 56 -19.7213 2.00000 57 -19.7163 2.00000 58 -19.7032 2.00000 59 -19.6975 2.00000 60 -19.6925 2.00000 61 -19.6776 2.00000 62 -19.6674 2.00000 63 -19.6443 2.00000 64 -19.6311 2.00000 65 -19.6044 2.00000 66 -19.5789 2.00000 67 -19.5233 2.00000 68 -19.4976 2.00000 69 -19.3537 2.00000 70 -19.2999 2.00000 71 -11.5902 2.00000 72 -11.1627 2.00000 73 -10.9788 2.00000 74 -10.9016 2.00000 75 -10.8465 2.00000 76 -10.7698 2.00000 77 -10.7633 2.00000 78 -10.7125 2.00000 79 -10.6508 2.00000 80 -10.6449 2.00000 81 -10.3537 2.00000 82 -10.0823 2.00000 83 -10.0332 2.00000 84 -10.0113 2.00000 85 -9.8484 2.00000 86 -9.7897 2.00000 87 -9.7629 2.00000 88 -9.7208 2.00000 89 -9.7162 2.00000 90 -9.6390 2.00000 91 -9.5354 2.00000 92 -9.3885 2.00000 93 -9.0603 2.00000 94 -8.9718 2.00000 95 -8.9558 2.00000 96 -8.8632 2.00000 97 -8.8585 2.00000 98 -8.7892 2.00000 99 -8.7382 2.00000 100 -8.6410 2.00000 101 -8.6309 2.00000 102 -8.5787 2.00000 103 -8.4917 2.00000 104 -8.2961 2.00000 105 -8.2388 2.00000 106 -8.1980 2.00000 107 -8.1200 2.00000 108 -8.0900 2.00000 109 -8.0834 2.00000 110 -8.0603 2.00000 111 -8.0441 2.00000 112 -7.9755 2.00000 113 -7.9580 2.00000 114 -7.9407 2.00000 115 -7.8972 2.00000 116 -7.8743 2.00000 117 -7.8709 2.00000 118 -7.8131 2.00000 119 -7.7982 2.00000 120 -7.7942 2.00000 121 -7.7153 2.00000 122 -7.6825 2.00000 123 -7.6588 2.00000 124 -7.6360 2.00000 125 -7.6228 2.00000 126 -7.5897 2.00000 127 -7.5535 2.00000 128 -7.5459 2.00000 129 -7.5004 2.00000 130 -7.4584 2.00000 131 -7.4308 2.00000 132 -7.4084 2.00000 133 -7.3959 2.00000 134 -7.3793 2.00000 135 -7.2883 2.00000 136 -7.2655 2.00000 137 -7.1911 2.00000 138 -6.9831 2.00000 139 -6.9209 2.00000 140 -6.8069 2.00000 141 -6.7072 2.00000 142 -6.3019 2.00000 143 -5.9987 2.00000 144 -5.8582 2.00000 145 -5.7982 2.00000 146 -5.7191 2.00000 147 -5.7043 2.00000 148 -5.5941 2.00000 149 -5.5154 2.00000 150 -5.4899 2.00000 151 -5.4644 2.00000 152 -5.4446 2.00000 153 -5.4138 2.00000 154 -5.3993 2.00000 155 -5.3730 2.00000 156 -5.3341 2.00000 157 -5.3243 2.00000 158 -5.2830 2.00000 159 -5.2794 2.00000 160 -5.2492 2.00000 161 -5.2149 2.00000 162 -5.2044 2.00000 163 -5.1950 2.00000 164 -5.1654 2.00000 165 -5.1543 2.00000 166 -5.0948 2.00000 167 -5.0541 2.00000 168 -5.0211 2.00000 169 -4.9877 2.00000 170 -4.9723 2.00000 171 -4.9465 2.00000 172 -4.9223 2.00000 173 -4.8928 2.00000 174 -4.8893 2.00000 175 -4.8518 2.00000 176 -4.8404 2.00000 177 -4.8170 2.00000 178 -4.7873 2.00000 179 -4.7689 2.00000 180 -4.7295 2.00000 181 -4.6996 2.00000 182 -4.6801 2.00000 183 -4.6703 2.00000 184 -4.6401 2.00000 185 -4.6175 2.00000 186 -4.5995 2.00000 187 -4.5951 2.00000 188 -4.5767 2.00000 189 -4.5636 2.00000 190 -4.5065 2.00000 191 -4.4939 2.00000 192 -4.4794 2.00000 193 -4.4614 2.00000 194 -4.4495 2.00000 195 -4.3937 2.00000 196 -4.3841 2.00000 197 -4.3617 2.00000 198 -4.3525 2.00000 199 -4.2899 2.00000 200 -4.2786 2.00000 201 -4.2398 2.00000 202 -4.2254 2.00000 203 -4.2112 2.00000 204 -4.1856 2.00000 205 -4.1827 2.00000 206 -4.1659 2.00000 207 -4.1489 2.00000 208 -4.1274 2.00000 209 -4.1105 2.00000 210 -4.0664 2.00000 211 -4.0574 2.00000 212 -4.0275 2.00000 213 -3.9702 2.00000 214 -3.9594 2.00000 215 -3.9313 2.00000 216 -3.9023 2.00000 217 -3.8999 2.00000 218 -3.8776 2.00000 219 -3.8453 2.00000 220 -3.8314 2.00000 221 -3.7960 2.00000 222 -3.7369 2.00000 223 -3.7174 2.00000 224 -3.7095 2.00000 225 -3.6877 2.00000 226 -3.6598 2.00000 227 -3.6577 2.00000 228 -3.6394 2.00000 229 -3.6210 2.00000 230 -3.5966 2.00000 231 -3.5721 2.00000 232 -3.5525 2.00000 233 -3.5091 2.00000 234 -3.4938 2.00000 235 -3.4828 2.00000 236 -3.4613 2.00000 237 -3.4485 2.00000 238 -3.4429 2.00000 239 -3.4315 2.00000 240 -3.3954 2.00000 241 -3.3549 2.00000 242 -3.3364 2.00000 243 -3.3099 2.00000 244 -3.2863 2.00000 245 -3.2527 2.00000 246 -3.2352 2.00000 247 -3.2109 2.00000 248 -3.1891 2.00000 249 -3.1548 2.00000 250 -3.1460 2.00000 251 -3.1355 2.00000 252 -3.1110 2.00000 253 -3.0842 2.00000 254 -3.0574 2.00000 255 -3.0524 2.00000 256 -3.0343 2.00000 257 -3.0195 2.00000 258 -3.0113 2.00000 259 -3.0026 2.00000 260 -2.9647 2.00000 261 -2.9480 2.00000 262 -2.9421 2.00000 263 -2.9128 2.00000 264 -2.8884 2.00000 265 -2.8174 2.00000 266 -2.7848 2.00000 267 -2.7758 2.00000 268 -2.7462 2.00000 269 -2.7344 2.00000 270 -2.6872 2.00000 271 -2.6805 2.00000 272 -2.6384 2.00000 273 -2.6180 2.00000 274 -2.5825 2.00001 275 -2.5458 2.00004 276 -2.5212 2.00007 277 -2.4991 2.00014 278 -2.4581 2.00044 279 -2.2889 2.01613 280 -2.0554 1.99462 281 2.7091 -0.00000 282 3.0789 -0.00000 283 3.6685 0.00000 284 4.0860 0.00000 285 4.3476 0.00000 286 4.3719 0.00000 287 4.5126 0.00000 288 4.6531 0.00000 289 4.6908 0.00000 290 4.8950 0.00000 291 4.9908 0.00000 292 5.0639 0.00000 293 5.0994 0.00000 294 5.2494 0.00000 295 5.2695 0.00000 296 5.3675 0.00000 297 5.3984 0.00000 298 5.4236 0.00000 299 5.5649 0.00000 300 5.5695 0.00000 301 5.6637 0.00000 302 5.6999 0.00000 303 5.8183 0.00000 304 5.8670 0.00000 305 5.9063 0.00000 306 5.9731 0.00000 307 6.0379 0.00000 308 6.0829 0.00000 309 6.1517 0.00000 310 6.1935 0.00000 311 6.2215 0.00000 312 6.2500 0.00000 313 6.3496 0.00000 314 6.3645 0.00000 315 6.3899 0.00000 316 6.4355 0.00000 317 6.4589 0.00000 318 6.5115 0.00000 319 6.5284 0.00000 320 6.5791 0.00000 321 6.5956 0.00000 322 6.6195 0.00000 323 6.6339 0.00000 324 6.6706 0.00000 325 6.6982 0.00000 326 6.7136 0.00000 327 6.7646 0.00000 328 6.7946 0.00000 329 6.8358 0.00000 330 6.8524 0.00000 331 6.8940 0.00000 332 6.9161 0.00000 333 6.9490 0.00000 334 6.9721 0.00000 335 7.0073 0.00000 336 7.0281 0.00000 337 7.0756 0.00000 338 7.0829 0.00000 339 7.1196 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.1517 2.00000 2 -21.7245 2.00000 3 -21.6584 2.00000 4 -21.5955 2.00000 5 -21.5346 2.00000 6 -21.5080 2.00000 7 -21.4340 2.00000 8 -21.3531 2.00000 9 -21.3224 2.00000 10 -21.3039 2.00000 11 -21.2898 2.00000 12 -21.2599 2.00000 13 -21.2537 2.00000 14 -21.2042 2.00000 15 -21.1900 2.00000 16 -21.1536 2.00000 17 -21.0007 2.00000 18 -20.9652 2.00000 19 -20.8456 2.00000 20 -20.8075 2.00000 21 -20.7926 2.00000 22 -20.7206 2.00000 23 -20.6419 2.00000 24 -20.5940 2.00000 25 -20.5693 2.00000 26 -20.4971 2.00000 27 -20.4884 2.00000 28 -20.4481 2.00000 29 -20.4025 2.00000 30 -20.3453 2.00000 31 -20.2557 2.00000 32 -20.2520 2.00000 33 -20.2212 2.00000 34 -20.2124 2.00000 35 -20.1596 2.00000 36 -20.1481 2.00000 37 -20.0927 2.00000 38 -20.0589 2.00000 39 -20.0110 2.00000 40 -19.9773 2.00000 41 -19.9628 2.00000 42 -19.9603 2.00000 43 -19.9132 2.00000 44 -19.9007 2.00000 45 -19.8683 2.00000 46 -19.8531 2.00000 47 -19.8359 2.00000 48 -19.8137 2.00000 49 -19.8087 2.00000 50 -19.7917 2.00000 51 -19.7830 2.00000 52 -19.7721 2.00000 53 -19.7660 2.00000 54 -19.7622 2.00000 55 -19.7447 2.00000 56 -19.7394 2.00000 57 -19.7352 2.00000 58 -19.7243 2.00000 59 -19.7049 2.00000 60 -19.6999 2.00000 61 -19.6875 2.00000 62 -19.6829 2.00000 63 -19.6626 2.00000 64 -19.6227 2.00000 65 -19.6017 2.00000 66 -19.5765 2.00000 67 -19.5231 2.00000 68 -19.4943 2.00000 69 -19.3565 2.00000 70 -19.3006 2.00000 71 -11.3612 2.00000 72 -11.2688 2.00000 73 -11.0291 2.00000 74 -10.9859 2.00000 75 -10.8725 2.00000 76 -10.7452 2.00000 77 -10.6019 2.00000 78 -10.5923 2.00000 79 -10.5806 2.00000 80 -10.4707 2.00000 81 -10.4412 2.00000 82 -10.4113 2.00000 83 -10.3769 2.00000 84 -10.1860 2.00000 85 -10.0200 2.00000 86 -9.8391 2.00000 87 -9.8109 2.00000 88 -9.6147 2.00000 89 -9.4723 2.00000 90 -9.2271 2.00000 91 -9.2020 2.00000 92 -9.1024 2.00000 93 -9.0859 2.00000 94 -9.0672 2.00000 95 -9.0413 2.00000 96 -9.0003 2.00000 97 -8.9780 2.00000 98 -8.9092 2.00000 99 -8.8284 2.00000 100 -8.7687 2.00000 101 -8.7253 2.00000 102 -8.5424 2.00000 103 -8.3873 2.00000 104 -8.3131 2.00000 105 -8.3062 2.00000 106 -8.1716 2.00000 107 -8.1273 2.00000 108 -8.0856 2.00000 109 -8.0786 2.00000 110 -8.0611 2.00000 111 -8.0222 2.00000 112 -7.9759 2.00000 113 -7.9450 2.00000 114 -7.9181 2.00000 115 -7.8936 2.00000 116 -7.8820 2.00000 117 -7.8467 2.00000 118 -7.8121 2.00000 119 -7.7700 2.00000 120 -7.7415 2.00000 121 -7.6877 2.00000 122 -7.6553 2.00000 123 -7.6497 2.00000 124 -7.6390 2.00000 125 -7.6126 2.00000 126 -7.5697 2.00000 127 -7.5649 2.00000 128 -7.5457 2.00000 129 -7.4850 2.00000 130 -7.4717 2.00000 131 -7.4560 2.00000 132 -7.4189 2.00000 133 -7.4122 2.00000 134 -7.3808 2.00000 135 -7.3234 2.00000 136 -7.3123 2.00000 137 -7.2779 2.00000 138 -6.9835 2.00000 139 -6.9119 2.00000 140 -6.7701 2.00000 141 -6.6919 2.00000 142 -6.3478 2.00000 143 -5.9567 2.00000 144 -5.8295 2.00000 145 -5.7750 2.00000 146 -5.7475 2.00000 147 -5.7451 2.00000 148 -5.5817 2.00000 149 -5.5655 2.00000 150 -5.4995 2.00000 151 -5.4556 2.00000 152 -5.4490 2.00000 153 -5.4249 2.00000 154 -5.4036 2.00000 155 -5.3339 2.00000 156 -5.3058 2.00000 157 -5.3026 2.00000 158 -5.2584 2.00000 159 -5.2467 2.00000 160 -5.2207 2.00000 161 -5.2101 2.00000 162 -5.1707 2.00000 163 -5.1580 2.00000 164 -5.1192 2.00000 165 -5.0991 2.00000 166 -5.0879 2.00000 167 -5.0715 2.00000 168 -5.0472 2.00000 169 -5.0214 2.00000 170 -4.9982 2.00000 171 -4.9867 2.00000 172 -4.9649 2.00000 173 -4.9432 2.00000 174 -4.9232 2.00000 175 -4.8769 2.00000 176 -4.8667 2.00000 177 -4.8201 2.00000 178 -4.7956 2.00000 179 -4.7791 2.00000 180 -4.7359 2.00000 181 -4.7226 2.00000 182 -4.7023 2.00000 183 -4.6582 2.00000 184 -4.6489 2.00000 185 -4.6226 2.00000 186 -4.6071 2.00000 187 -4.5806 2.00000 188 -4.5583 2.00000 189 -4.5247 2.00000 190 -4.5082 2.00000 191 -4.4852 2.00000 192 -4.4729 2.00000 193 -4.4369 2.00000 194 -4.4076 2.00000 195 -4.3812 2.00000 196 -4.3590 2.00000 197 -4.3309 2.00000 198 -4.3187 2.00000 199 -4.2908 2.00000 200 -4.2581 2.00000 201 -4.2322 2.00000 202 -4.1971 2.00000 203 -4.1833 2.00000 204 -4.1740 2.00000 205 -4.1559 2.00000 206 -4.1335 2.00000 207 -4.1104 2.00000 208 -4.0906 2.00000 209 -4.0770 2.00000 210 -4.0470 2.00000 211 -4.0324 2.00000 212 -4.0265 2.00000 213 -4.0121 2.00000 214 -3.9861 2.00000 215 -3.9529 2.00000 216 -3.9283 2.00000 217 -3.9199 2.00000 218 -3.8663 2.00000 219 -3.8590 2.00000 220 -3.8419 2.00000 221 -3.8295 2.00000 222 -3.7997 2.00000 223 -3.7830 2.00000 224 -3.7633 2.00000 225 -3.7182 2.00000 226 -3.6884 2.00000 227 -3.6610 2.00000 228 -3.6477 2.00000 229 -3.6445 2.00000 230 -3.6275 2.00000 231 -3.5966 2.00000 232 -3.5741 2.00000 233 -3.5485 2.00000 234 -3.5178 2.00000 235 -3.4958 2.00000 236 -3.4941 2.00000 237 -3.4586 2.00000 238 -3.4374 2.00000 239 -3.4011 2.00000 240 -3.3647 2.00000 241 -3.3370 2.00000 242 -3.3092 2.00000 243 -3.2986 2.00000 244 -3.2454 2.00000 245 -3.2334 2.00000 246 -3.2240 2.00000 247 -3.1774 2.00000 248 -3.1650 2.00000 249 -3.1429 2.00000 250 -3.1288 2.00000 251 -3.1113 2.00000 252 -3.1016 2.00000 253 -3.0845 2.00000 254 -3.0614 2.00000 255 -3.0565 2.00000 256 -3.0378 2.00000 257 -3.0183 2.00000 258 -2.9972 2.00000 259 -2.9830 2.00000 260 -2.9713 2.00000 261 -2.9458 2.00000 262 -2.9086 2.00000 263 -2.8976 2.00000 264 -2.8694 2.00000 265 -2.8254 2.00000 266 -2.8033 2.00000 267 -2.7945 2.00000 268 -2.7693 2.00000 269 -2.6949 2.00000 270 -2.6822 2.00000 271 -2.6682 2.00000 272 -2.6623 2.00000 273 -2.6186 2.00000 274 -2.6022 2.00001 275 -2.5672 2.00002 276 -2.5602 2.00002 277 -2.5142 2.00009 278 -2.5035 2.00013 279 -2.2930 2.01508 280 -2.0490 1.97911 281 2.9891 -0.00000 282 3.5075 0.00000 283 3.5844 0.00000 284 3.8186 0.00000 285 4.0721 0.00000 286 4.2058 0.00000 287 4.4989 0.00000 288 4.6357 0.00000 289 4.6945 0.00000 290 4.7551 0.00000 291 4.8536 0.00000 292 4.9202 0.00000 293 5.0535 0.00000 294 5.1404 0.00000 295 5.2421 0.00000 296 5.4199 0.00000 297 5.4729 0.00000 298 5.5673 0.00000 299 5.6055 0.00000 300 5.6585 0.00000 301 5.7564 0.00000 302 5.7610 0.00000 303 5.8460 0.00000 304 5.9021 0.00000 305 5.9689 0.00000 306 5.9880 0.00000 307 6.0503 0.00000 308 6.0932 0.00000 309 6.1210 0.00000 310 6.1766 0.00000 311 6.2240 0.00000 312 6.2452 0.00000 313 6.2899 0.00000 314 6.3636 0.00000 315 6.3927 0.00000 316 6.4507 0.00000 317 6.4931 0.00000 318 6.5378 0.00000 319 6.5563 0.00000 320 6.5786 0.00000 321 6.6289 0.00000 322 6.6511 0.00000 323 6.6708 0.00000 324 6.7231 0.00000 325 6.7452 0.00000 326 6.8109 0.00000 327 6.8220 0.00000 328 6.8408 0.00000 329 6.8446 0.00000 330 6.8784 0.00000 331 6.8948 0.00000 332 6.9197 0.00000 333 6.9459 0.00000 334 6.9623 0.00000 335 6.9825 0.00000 336 7.0021 0.00000 337 7.0391 0.00000 338 7.0635 0.00000 339 7.0977 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.1580 2.00000 2 -21.6884 2.00000 3 -21.6344 2.00000 4 -21.6130 2.00000 5 -21.5665 2.00000 6 -21.4789 2.00000 7 -21.4662 2.00000 8 -21.3562 2.00000 9 -21.3058 2.00000 10 -21.2861 2.00000 11 -21.2821 2.00000 12 -21.2576 2.00000 13 -21.2439 2.00000 14 -21.2304 2.00000 15 -21.2054 2.00000 16 -21.1838 2.00000 17 -21.0392 2.00000 18 -20.9597 2.00000 19 -20.8753 2.00000 20 -20.8146 2.00000 21 -20.7277 2.00000 22 -20.6670 2.00000 23 -20.6214 2.00000 24 -20.5671 2.00000 25 -20.5316 2.00000 26 -20.5212 2.00000 27 -20.5052 2.00000 28 -20.4858 2.00000 29 -20.4077 2.00000 30 -20.3700 2.00000 31 -20.3114 2.00000 32 -20.2633 2.00000 33 -20.2477 2.00000 34 -20.2227 2.00000 35 -20.1790 2.00000 36 -20.1151 2.00000 37 -20.0564 2.00000 38 -20.0379 2.00000 39 -20.0041 2.00000 40 -19.9856 2.00000 41 -19.9670 2.00000 42 -19.9305 2.00000 43 -19.9017 2.00000 44 -19.8953 2.00000 45 -19.8793 2.00000 46 -19.8447 2.00000 47 -19.8347 2.00000 48 -19.8198 2.00000 49 -19.7976 2.00000 50 -19.7848 2.00000 51 -19.7819 2.00000 52 -19.7690 2.00000 53 -19.7592 2.00000 54 -19.7588 2.00000 55 -19.7422 2.00000 56 -19.7320 2.00000 57 -19.7130 2.00000 58 -19.6948 2.00000 59 -19.6901 2.00000 60 -19.6815 2.00000 61 -19.6714 2.00000 62 -19.6680 2.00000 63 -19.6654 2.00000 64 -19.6500 2.00000 65 -19.6408 2.00000 66 -19.6207 2.00000 67 -19.5778 2.00000 68 -19.5063 2.00000 69 -19.3469 2.00000 70 -19.2956 2.00000 71 -11.3824 2.00000 72 -11.3178 2.00000 73 -11.0807 2.00000 74 -10.9963 2.00000 75 -10.8104 2.00000 76 -10.6783 2.00000 77 -10.6086 2.00000 78 -10.5036 2.00000 79 -10.4844 2.00000 80 -10.4655 2.00000 81 -10.4301 2.00000 82 -10.3985 2.00000 83 -10.3570 2.00000 84 -10.3404 2.00000 85 -9.9791 2.00000 86 -9.9549 2.00000 87 -9.8949 2.00000 88 -9.6244 2.00000 89 -9.3567 2.00000 90 -9.1982 2.00000 91 -9.1596 2.00000 92 -9.1250 2.00000 93 -9.1042 2.00000 94 -9.0841 2.00000 95 -9.0584 2.00000 96 -9.0232 2.00000 97 -8.9299 2.00000 98 -8.8714 2.00000 99 -8.7647 2.00000 100 -8.6538 2.00000 101 -8.5324 2.00000 102 -8.5137 2.00000 103 -8.4716 2.00000 104 -8.4426 2.00000 105 -8.3512 2.00000 106 -8.2987 2.00000 107 -8.2453 2.00000 108 -8.1849 2.00000 109 -8.1537 2.00000 110 -8.0831 2.00000 111 -8.0218 2.00000 112 -8.0085 2.00000 113 -7.9246 2.00000 114 -7.9084 2.00000 115 -7.8720 2.00000 116 -7.8469 2.00000 117 -7.8283 2.00000 118 -7.7872 2.00000 119 -7.7697 2.00000 120 -7.7329 2.00000 121 -7.6983 2.00000 122 -7.6757 2.00000 123 -7.6475 2.00000 124 -7.5986 2.00000 125 -7.5947 2.00000 126 -7.5797 2.00000 127 -7.5610 2.00000 128 -7.5301 2.00000 129 -7.5063 2.00000 130 -7.4818 2.00000 131 -7.4698 2.00000 132 -7.4529 2.00000 133 -7.4337 2.00000 134 -7.3689 2.00000 135 -7.3516 2.00000 136 -7.3305 2.00000 137 -7.1967 2.00000 138 -6.9718 2.00000 139 -6.9209 2.00000 140 -6.7934 2.00000 141 -6.6966 2.00000 142 -6.2946 2.00000 143 -5.9470 2.00000 144 -5.8709 2.00000 145 -5.7149 2.00000 146 -5.6579 2.00000 147 -5.5666 2.00000 148 -5.5634 2.00000 149 -5.5353 2.00000 150 -5.5019 2.00000 151 -5.4654 2.00000 152 -5.4405 2.00000 153 -5.4102 2.00000 154 -5.4065 2.00000 155 -5.3738 2.00000 156 -5.3586 2.00000 157 -5.3324 2.00000 158 -5.3087 2.00000 159 -5.2793 2.00000 160 -5.2487 2.00000 161 -5.1894 2.00000 162 -5.1576 2.00000 163 -5.1306 2.00000 164 -5.1064 2.00000 165 -5.0969 2.00000 166 -5.0820 2.00000 167 -5.0620 2.00000 168 -5.0128 2.00000 169 -5.0046 2.00000 170 -4.9824 2.00000 171 -4.9665 2.00000 172 -4.9547 2.00000 173 -4.9231 2.00000 174 -4.8995 2.00000 175 -4.8654 2.00000 176 -4.8428 2.00000 177 -4.8191 2.00000 178 -4.7948 2.00000 179 -4.7713 2.00000 180 -4.7648 2.00000 181 -4.7546 2.00000 182 -4.7010 2.00000 183 -4.6917 2.00000 184 -4.6795 2.00000 185 -4.6600 2.00000 186 -4.6355 2.00000 187 -4.6003 2.00000 188 -4.5984 2.00000 189 -4.5561 2.00000 190 -4.5208 2.00000 191 -4.4941 2.00000 192 -4.4899 2.00000 193 -4.4659 2.00000 194 -4.4556 2.00000 195 -4.4253 2.00000 196 -4.4024 2.00000 197 -4.3684 2.00000 198 -4.3436 2.00000 199 -4.2937 2.00000 200 -4.2426 2.00000 201 -4.2081 2.00000 202 -4.1931 2.00000 203 -4.1756 2.00000 204 -4.1673 2.00000 205 -4.1321 2.00000 206 -4.1176 2.00000 207 -4.1054 2.00000 208 -4.0751 2.00000 209 -4.0534 2.00000 210 -4.0428 2.00000 211 -4.0303 2.00000 212 -3.9931 2.00000 213 -3.9903 2.00000 214 -3.9655 2.00000 215 -3.9355 2.00000 216 -3.9217 2.00000 217 -3.8948 2.00000 218 -3.8745 2.00000 219 -3.8614 2.00000 220 -3.8470 2.00000 221 -3.8277 2.00000 222 -3.7840 2.00000 223 -3.7542 2.00000 224 -3.7369 2.00000 225 -3.7287 2.00000 226 -3.7186 2.00000 227 -3.6821 2.00000 228 -3.6484 2.00000 229 -3.6395 2.00000 230 -3.6069 2.00000 231 -3.5628 2.00000 232 -3.5479 2.00000 233 -3.5269 2.00000 234 -3.5077 2.00000 235 -3.5060 2.00000 236 -3.4636 2.00000 237 -3.4247 2.00000 238 -3.4219 2.00000 239 -3.4057 2.00000 240 -3.3403 2.00000 241 -3.3251 2.00000 242 -3.2754 2.00000 243 -3.2679 2.00000 244 -3.2571 2.00000 245 -3.2461 2.00000 246 -3.2373 2.00000 247 -3.2139 2.00000 248 -3.1870 2.00000 249 -3.1743 2.00000 250 -3.1592 2.00000 251 -3.1368 2.00000 252 -3.1195 2.00000 253 -3.1107 2.00000 254 -3.0947 2.00000 255 -3.0680 2.00000 256 -3.0462 2.00000 257 -3.0219 2.00000 258 -3.0045 2.00000 259 -2.9907 2.00000 260 -2.9545 2.00000 261 -2.9514 2.00000 262 -2.9321 2.00000 263 -2.9027 2.00000 264 -2.8704 2.00000 265 -2.8666 2.00000 266 -2.8054 2.00000 267 -2.7731 2.00000 268 -2.7283 2.00000 269 -2.7088 2.00000 270 -2.6931 2.00000 271 -2.6789 2.00000 272 -2.6581 2.00000 273 -2.6459 2.00000 274 -2.5877 2.00001 275 -2.5797 2.00001 276 -2.5136 2.00009 277 -2.5034 2.00013 278 -2.4774 2.00026 279 -2.3172 2.00994 280 -2.0555 1.99497 281 3.1955 -0.00000 282 3.4125 -0.00000 283 3.5615 0.00000 284 3.5882 0.00000 285 4.1101 0.00000 286 4.1938 0.00000 287 4.5011 0.00000 288 4.6180 0.00000 289 4.6532 0.00000 290 4.6873 0.00000 291 4.8550 0.00000 292 5.0063 0.00000 293 5.1331 0.00000 294 5.1832 0.00000 295 5.3385 0.00000 296 5.3697 0.00000 297 5.5472 0.00000 298 5.5662 0.00000 299 5.6061 0.00000 300 5.6651 0.00000 301 5.7187 0.00000 302 5.7613 0.00000 303 5.7856 0.00000 304 5.8521 0.00000 305 5.8765 0.00000 306 5.9515 0.00000 307 6.0559 0.00000 308 6.1084 0.00000 309 6.1688 0.00000 310 6.1897 0.00000 311 6.2260 0.00000 312 6.2767 0.00000 313 6.3360 0.00000 314 6.3971 0.00000 315 6.4352 0.00000 316 6.4558 0.00000 317 6.4788 0.00000 318 6.5119 0.00000 319 6.5321 0.00000 320 6.5541 0.00000 321 6.5809 0.00000 322 6.6350 0.00000 323 6.6518 0.00000 324 6.6711 0.00000 325 6.6871 0.00000 326 6.7596 0.00000 327 6.8267 0.00000 328 6.8335 0.00000 329 6.8669 0.00000 330 6.8701 0.00000 331 6.8959 0.00000 332 6.9513 0.00000 333 6.9593 0.00000 334 6.9871 0.00000 335 7.0352 0.00000 336 7.0770 0.00000 337 7.1015 0.00000 338 7.1044 0.00000 339 7.1274 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.1413 2.00000 2 -21.6647 2.00000 3 -21.6139 2.00000 4 -21.5567 2.00000 5 -21.5296 2.00000 6 -21.5052 2.00000 7 -21.4773 2.00000 8 -21.4381 2.00000 9 -21.4223 2.00000 10 -21.4106 2.00000 11 -21.3161 2.00000 12 -21.3014 2.00000 13 -21.2134 2.00000 14 -21.1971 2.00000 15 -21.1263 2.00000 16 -21.0858 2.00000 17 -20.9872 2.00000 18 -20.9440 2.00000 19 -20.8935 2.00000 20 -20.8152 2.00000 21 -20.7891 2.00000 22 -20.7277 2.00000 23 -20.6853 2.00000 24 -20.5854 2.00000 25 -20.5664 2.00000 26 -20.5316 2.00000 27 -20.4165 2.00000 28 -20.3857 2.00000 29 -20.3703 2.00000 30 -20.3232 2.00000 31 -20.2703 2.00000 32 -20.2395 2.00000 33 -20.1857 2.00000 34 -20.1350 2.00000 35 -20.1314 2.00000 36 -20.0897 2.00000 37 -20.0786 2.00000 38 -20.0652 2.00000 39 -20.0479 2.00000 40 -20.0289 2.00000 41 -20.0091 2.00000 42 -19.9395 2.00000 43 -19.9278 2.00000 44 -19.9053 2.00000 45 -19.8778 2.00000 46 -19.8515 2.00000 47 -19.8371 2.00000 48 -19.8125 2.00000 49 -19.8047 2.00000 50 -19.7831 2.00000 51 -19.7737 2.00000 52 -19.7730 2.00000 53 -19.7634 2.00000 54 -19.7601 2.00000 55 -19.7468 2.00000 56 -19.7384 2.00000 57 -19.7305 2.00000 58 -19.7227 2.00000 59 -19.7148 2.00000 60 -19.6986 2.00000 61 -19.6816 2.00000 62 -19.6656 2.00000 63 -19.6586 2.00000 64 -19.6529 2.00000 65 -19.6373 2.00000 66 -19.6168 2.00000 67 -19.5837 2.00000 68 -19.5011 2.00000 69 -19.3508 2.00000 70 -19.2945 2.00000 71 -11.1954 2.00000 72 -11.0894 2.00000 73 -11.0294 2.00000 74 -10.9994 2.00000 75 -10.9472 2.00000 76 -10.8515 2.00000 77 -10.7529 2.00000 78 -10.6788 2.00000 79 -10.5970 2.00000 80 -10.5755 2.00000 81 -10.4854 2.00000 82 -10.3514 2.00000 83 -10.2329 2.00000 84 -10.1828 2.00000 85 -10.0032 2.00000 86 -9.8336 2.00000 87 -9.7127 2.00000 88 -9.6027 2.00000 89 -9.4714 2.00000 90 -9.3702 2.00000 91 -9.3108 2.00000 92 -9.1508 2.00000 93 -9.0955 2.00000 94 -9.0180 2.00000 95 -8.9886 2.00000 96 -8.9226 2.00000 97 -8.8445 2.00000 98 -8.7760 2.00000 99 -8.6734 2.00000 100 -8.6610 2.00000 101 -8.6172 2.00000 102 -8.5351 2.00000 103 -8.5019 2.00000 104 -8.4786 2.00000 105 -8.3878 2.00000 106 -8.3560 2.00000 107 -8.3077 2.00000 108 -8.2338 2.00000 109 -8.1696 2.00000 110 -8.0586 2.00000 111 -7.9933 2.00000 112 -7.9718 2.00000 113 -7.9629 2.00000 114 -7.8767 2.00000 115 -7.8279 2.00000 116 -7.8044 2.00000 117 -7.7939 2.00000 118 -7.7592 2.00000 119 -7.7328 2.00000 120 -7.7192 2.00000 121 -7.6989 2.00000 122 -7.6705 2.00000 123 -7.6599 2.00000 124 -7.6215 2.00000 125 -7.6131 2.00000 126 -7.6048 2.00000 127 -7.5586 2.00000 128 -7.5511 2.00000 129 -7.5187 2.00000 130 -7.4905 2.00000 131 -7.4613 2.00000 132 -7.4435 2.00000 133 -7.4179 2.00000 134 -7.3804 2.00000 135 -7.3704 2.00000 136 -7.3384 2.00000 137 -7.2842 2.00000 138 -6.9805 2.00000 139 -6.9141 2.00000 140 -6.7586 2.00000 141 -6.6798 2.00000 142 -6.3467 2.00000 143 -5.9450 2.00000 144 -5.8151 2.00000 145 -5.7226 2.00000 146 -5.6259 2.00000 147 -5.6150 2.00000 148 -5.5864 2.00000 149 -5.5511 2.00000 150 -5.4858 2.00000 151 -5.4394 2.00000 152 -5.4328 2.00000 153 -5.3873 2.00000 154 -5.3802 2.00000 155 -5.3506 2.00000 156 -5.3450 2.00000 157 -5.3162 2.00000 158 -5.2738 2.00000 159 -5.2459 2.00000 160 -5.2162 2.00000 161 -5.2112 2.00000 162 -5.1879 2.00000 163 -5.1694 2.00000 164 -5.1245 2.00000 165 -5.1157 2.00000 166 -5.1012 2.00000 167 -5.0635 2.00000 168 -5.0583 2.00000 169 -5.0329 2.00000 170 -5.0086 2.00000 171 -4.9832 2.00000 172 -4.9456 2.00000 173 -4.9190 2.00000 174 -4.8881 2.00000 175 -4.8475 2.00000 176 -4.8302 2.00000 177 -4.8026 2.00000 178 -4.7915 2.00000 179 -4.7718 2.00000 180 -4.7682 2.00000 181 -4.7339 2.00000 182 -4.7197 2.00000 183 -4.7088 2.00000 184 -4.6835 2.00000 185 -4.6762 2.00000 186 -4.6395 2.00000 187 -4.5990 2.00000 188 -4.5925 2.00000 189 -4.5807 2.00000 190 -4.5420 2.00000 191 -4.5128 2.00000 192 -4.4983 2.00000 193 -4.4610 2.00000 194 -4.4205 2.00000 195 -4.3924 2.00000 196 -4.3537 2.00000 197 -4.3055 2.00000 198 -4.2754 2.00000 199 -4.2686 2.00000 200 -4.2414 2.00000 201 -4.2096 2.00000 202 -4.1761 2.00000 203 -4.1556 2.00000 204 -4.1542 2.00000 205 -4.1197 2.00000 206 -4.1027 2.00000 207 -4.0868 2.00000 208 -4.0670 2.00000 209 -4.0521 2.00000 210 -4.0357 2.00000 211 -4.0207 2.00000 212 -4.0139 2.00000 213 -3.9749 2.00000 214 -3.9418 2.00000 215 -3.9344 2.00000 216 -3.9110 2.00000 217 -3.9058 2.00000 218 -3.8768 2.00000 219 -3.8528 2.00000 220 -3.8320 2.00000 221 -3.8221 2.00000 222 -3.8135 2.00000 223 -3.7834 2.00000 224 -3.7687 2.00000 225 -3.7613 2.00000 226 -3.7500 2.00000 227 -3.7186 2.00000 228 -3.6851 2.00000 229 -3.6727 2.00000 230 -3.6514 2.00000 231 -3.6217 2.00000 232 -3.6066 2.00000 233 -3.5743 2.00000 234 -3.5230 2.00000 235 -3.4891 2.00000 236 -3.4684 2.00000 237 -3.4524 2.00000 238 -3.4049 2.00000 239 -3.3620 2.00000 240 -3.3610 2.00000 241 -3.3417 2.00000 242 -3.3313 2.00000 243 -3.2987 2.00000 244 -3.2497 2.00000 245 -3.2362 2.00000 246 -3.2183 2.00000 247 -3.2086 2.00000 248 -3.1490 2.00000 249 -3.1362 2.00000 250 -3.1201 2.00000 251 -3.0865 2.00000 252 -3.0825 2.00000 253 -3.0636 2.00000 254 -3.0528 2.00000 255 -3.0416 2.00000 256 -3.0267 2.00000 257 -3.0127 2.00000 258 -2.9945 2.00000 259 -2.9721 2.00000 260 -2.9629 2.00000 261 -2.9599 2.00000 262 -2.9315 2.00000 263 -2.9060 2.00000 264 -2.8814 2.00000 265 -2.8136 2.00000 266 -2.8103 2.00000 267 -2.7991 2.00000 268 -2.7645 2.00000 269 -2.7535 2.00000 270 -2.6874 2.00000 271 -2.6651 2.00000 272 -2.6433 2.00000 273 -2.6159 2.00000 274 -2.6003 2.00001 275 -2.5780 2.00001 276 -2.5677 2.00002 277 -2.5551 2.00003 278 -2.5288 2.00006 279 -2.3200 2.00945 280 -2.0490 1.97909 281 3.3906 -0.00000 282 3.7063 0.00000 283 3.9052 0.00000 284 3.9593 0.00000 285 3.9973 0.00000 286 4.0185 0.00000 287 4.1675 0.00000 288 4.3022 0.00000 289 4.5301 0.00000 290 4.6106 0.00000 291 4.7118 0.00000 292 4.7456 0.00000 293 4.9718 0.00000 294 5.0689 0.00000 295 5.2118 0.00000 296 5.2718 0.00000 297 5.3756 0.00000 298 5.3896 0.00000 299 5.4719 0.00000 300 5.5437 0.00000 301 5.6271 0.00000 302 5.7586 0.00000 303 5.8761 0.00000 304 6.0053 0.00000 305 6.0787 0.00000 306 6.1312 0.00000 307 6.1743 0.00000 308 6.2515 0.00000 309 6.2551 0.00000 310 6.3312 0.00000 311 6.4075 0.00000 312 6.4192 0.00000 313 6.4322 0.00000 314 6.4524 0.00000 315 6.4788 0.00000 316 6.5138 0.00000 317 6.5606 0.00000 318 6.5973 0.00000 319 6.6048 0.00000 320 6.6319 0.00000 321 6.6728 0.00000 322 6.7003 0.00000 323 6.7412 0.00000 324 6.7617 0.00000 325 6.7995 0.00000 326 6.8290 0.00000 327 6.8561 0.00000 328 6.8767 0.00000 329 6.8864 0.00000 330 6.9176 0.00000 331 6.9436 0.00000 332 6.9527 0.00000 333 6.9719 0.00000 334 6.9949 0.00000 335 7.0130 0.00000 336 7.0510 0.00000 337 7.0575 0.00000 338 7.1103 0.00000 339 7.1530 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.194 26.784 -0.002 -0.001 -0.001 -0.004 -0.002 -0.002 26.784 37.380 -0.003 -0.001 -0.002 -0.005 -0.003 -0.003 -0.002 -0.003 4.281 -0.000 0.000 7.983 -0.000 0.000 -0.001 -0.001 -0.000 4.281 -0.000 -0.000 7.983 -0.000 -0.001 -0.002 0.000 -0.000 4.281 0.000 -0.000 7.983 -0.004 -0.005 7.983 -0.000 0.000 14.899 -0.001 0.000 -0.002 -0.003 -0.000 7.983 -0.000 -0.001 14.898 -0.001 -0.002 -0.003 0.000 -0.000 7.983 0.000 -0.001 14.899 total augmentation occupancy for first ion, spin component: 1 13.357 -7.078 0.198 0.008 0.074 -0.081 -0.005 -0.033 -7.078 3.882 -0.117 -0.004 -0.042 0.047 0.003 0.019 0.198 -0.117 5.980 0.059 -0.118 -1.968 -0.015 0.046 0.008 -0.004 0.059 6.440 0.021 -0.015 -2.147 -0.009 0.074 -0.042 -0.118 0.021 5.975 0.046 -0.009 -1.965 -0.081 0.047 -1.968 -0.015 0.046 0.667 0.005 -0.018 -0.005 0.003 -0.015 -2.147 -0.009 0.005 0.736 0.003 -0.033 0.019 0.046 -0.009 -1.965 -0.018 0.003 0.666 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 483.59719 483.59719 483.59719 Ewald 57486.81178 57350.18007-68800.66298 -24.09331 329.99830 -96.43049 Hartree 67564.43966 67148.89543-56678.45304 22.19509 334.70282 -11.17042 E(xc) -2611.10184 -2609.57691 -2610.66724 0.74268 -0.15189 -0.28005 Local ************************117590.76423 24.24156 -670.91548 66.60670 n-local -804.55311 -796.70980 -780.91974 -10.03586 -1.59413 -3.49092 augment 337.03304 331.95057 329.05506 -0.19463 0.52487 3.01135 Kinetic 10554.70468 10472.71576 10425.27926 -4.52703 7.24457 45.27239 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -15.8721669 -26.0221455 -42.0072517 8.3285108 -0.1909341 3.5185681 in kB -11.4317954 -18.7422327 -30.2553717 5.9985403 -0.1375187 2.5342193 external PRESSURE = -20.1431333 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.474E+01 0.110E+02 0.733E+02 -.429E+01 -.102E+02 -.730E+02 -.450E+00 -.752E+00 -.108E+00 -.233E-02 -.614E-02 -.124E-01 0.230E+01 0.778E+01 0.231E+03 -.245E+01 -.756E+01 -.231E+03 0.733E-01 -.270E+00 -.381E+00 0.161E-02 -.954E-03 -.980E-02 0.410E+02 0.576E+02 -.457E+03 -.409E+02 -.586E+02 0.457E+03 -.169E+00 0.942E+00 -.755E-01 0.718E-02 -.104E-01 0.416E-01 0.225E+01 -.920E+01 0.508E+03 -.258E+01 0.119E+02 -.509E+03 0.320E+00 -.269E+01 0.140E+01 -.114E-02 0.106E-03 -.737E-02 0.182E+02 -.393E+00 -.765E+02 -.154E+02 0.151E+01 0.772E+02 -.286E+01 -.664E+00 -.115E+01 -.174E-01 -.279E-02 -.138E-01 0.817E+01 0.282E+00 0.375E+03 -.798E+01 -.109E+00 -.375E+03 -.192E+00 -.157E+00 0.224E+00 0.524E-03 0.920E-04 -.712E-02 -.731E+01 0.614E+01 -.213E+03 0.106E+01 -.373E+01 0.214E+03 0.617E+01 -.252E+01 -.117E+01 0.267E-01 0.212E-01 0.181E-01 -.262E-01 0.276E-01 0.747E+02 -.101E+00 -.209E+00 -.744E+02 0.134E-01 -.299E-01 -.462E-01 0.318E-02 0.718E-02 -.137E-01 -.334E+00 0.564E+01 0.228E+03 0.224E+00 -.529E+01 -.227E+03 0.850E-01 -.352E+00 -.319E+00 0.191E-02 0.125E-02 -.922E-02 0.327E+02 -.618E+02 -.438E+03 -.341E+02 0.612E+02 0.438E+03 0.925E+00 0.393E+00 -.355E+00 0.104E-01 0.417E-02 0.372E-01 0.303E+01 -.144E+02 0.509E+03 -.327E+01 0.171E+02 -.511E+03 0.247E+00 -.262E+01 0.154E+01 -.926E-03 0.205E-03 -.810E-02 0.117E+02 0.203E+01 -.103E+03 -.111E+02 -.249E+01 0.102E+03 -.324E+00 0.294E+00 0.631E+00 -.438E-02 -.210E-02 0.764E-03 0.664E+01 -.219E+01 0.374E+03 -.657E+01 0.218E+01 -.374E+03 -.714E-01 -.307E-01 0.303E+00 0.360E-03 -.350E-04 -.677E-02 0.411E+01 0.151E+02 -.270E+03 -.327E+01 -.144E+02 0.271E+03 -.847E+00 -.581E+00 -.130E+01 0.503E-02 -.159E-01 0.684E-02 -.394E+01 -.158E+01 0.810E+02 0.402E+01 0.116E+01 -.813E+02 -.442E-01 0.387E+00 0.184E+00 0.173E-02 -.217E-02 -.813E-02 -.647E+01 0.637E+01 0.227E+03 0.647E+01 -.606E+01 -.227E+03 0.753E-01 -.319E+00 0.171E+00 -.195E-02 -.147E-02 -.844E-02 -.428E+02 0.934E+02 -.489E+03 0.400E+02 -.889E+02 0.487E+03 0.288E+01 -.450E+01 0.228E+01 -.678E-02 0.505E-02 0.278E-01 -.578E+01 -.440E+01 0.511E+03 0.539E+01 0.716E+01 -.512E+03 0.444E+00 -.278E+01 0.151E+01 -.427E-03 0.225E-03 -.720E-02 0.975E+00 -.163E+02 -.651E+02 -.162E+01 0.174E+02 0.649E+02 0.389E+00 -.340E+00 0.123E+00 0.776E-02 0.699E-02 0.676E-03 -.127E+01 0.703E+00 0.381E+03 0.131E+01 -.692E+00 -.380E+03 -.162E-01 0.291E-01 -.402E+00 0.592E-04 -.817E-04 -.724E-02 -.834E+01 -.226E+02 -.228E+03 0.112E+02 0.224E+02 0.227E+03 -.286E+01 0.217E+00 0.146E+01 -.100E-01 0.741E-02 0.226E-01 -.299E+01 -.846E+01 0.748E+02 0.280E+01 0.750E+01 -.743E+02 0.127E+00 0.896E+00 -.286E+00 0.426E-03 0.413E-03 -.391E-02 0.220E-01 0.452E+01 0.232E+03 0.363E+00 -.429E+01 -.232E+03 -.311E+00 -.198E+00 0.177E+00 -.468E-02 -.515E-03 -.909E-02 -.338E+02 -.710E+02 -.458E+03 0.296E+02 0.727E+02 0.463E+03 0.405E+01 -.161E+01 -.506E+01 -.214E-01 -.183E-01 0.368E-01 -.653E+01 -.676E+01 0.512E+03 0.599E+01 0.954E+01 -.513E+03 0.570E+00 -.278E+01 0.152E+01 -.461E-03 0.492E-03 -.736E-02 -.430E+01 0.254E+01 -.104E+03 0.320E+01 -.411E+01 0.102E+03 0.149E+01 0.882E+00 0.243E+01 0.428E-02 -.516E-02 0.627E-03 -.266E+01 -.645E+01 0.385E+03 0.245E+01 0.608E+01 -.385E+03 0.210E+00 0.378E+00 -.145E+00 0.522E-03 0.747E-03 -.741E-02 -.289E+02 0.188E+02 -.283E+03 0.256E+02 -.188E+02 0.282E+03 0.327E+01 0.221E+00 0.931E+00 -.450E-02 -.794E-02 0.158E-01 -.274E+02 0.225E+02 -.548E+03 0.307E+02 -.223E+02 0.546E+03 -.331E+01 -.132E+00 0.257E+01 -.186E-01 0.112E-01 0.367E-01 -.150E+02 0.624E+02 -.570E+03 0.117E+02 -.616E+02 0.567E+03 0.320E+01 -.474E+00 0.326E+01 0.165E-01 0.253E-01 0.511E-01 0.251E+02 -.233E+02 -.553E+03 -.178E+02 0.214E+02 0.556E+03 -.757E+01 0.190E+01 -.344E+01 0.374E-01 -.756E-02 0.653E-01 0.762E+02 -.480E+02 0.902E+03 -.961E+02 0.411E+02 -.928E+03 0.198E+02 0.690E+01 0.255E+02 -.791E-03 -.107E-02 -.192E-01 0.521E+02 -.254E+02 -.116E+03 -.625E+02 0.376E+02 0.129E+03 0.102E+02 -.122E+02 -.130E+02 -.584E-02 -.997E-02 -.112E-01 0.108E+03 0.542E+01 0.457E+03 -.132E+03 -.713E+01 -.457E+03 0.240E+02 0.175E+01 -.427E+00 0.141E-02 -.303E-02 -.123E-01 0.849E+02 0.994E+02 -.342E+03 -.936E+02 -.110E+03 0.323E+03 0.870E+01 0.103E+02 0.186E+02 0.183E-01 -.681E-02 0.251E-02 -.381E+02 0.794E+02 0.863E+03 0.316E+02 -.109E+03 -.848E+03 0.656E+01 0.291E+02 -.146E+02 -.127E-02 -.162E-02 -.133E-01 -.620E+02 -.282E+02 0.696E+02 0.804E+02 0.378E+02 -.785E+02 -.184E+02 -.979E+01 0.872E+01 -.786E-02 -.297E-02 -.201E-01 -.857E+02 0.655E+01 0.447E+03 0.107E+03 -.912E+01 -.447E+03 -.211E+02 0.247E+01 -.240E+00 0.125E-02 0.435E-02 -.109E-01 0.249E+02 -.236E+02 -.614E+03 -.157E+02 0.101E+02 0.631E+03 -.935E+01 0.136E+02 -.173E+02 0.308E-01 0.115E-01 0.512E-01 0.168E+02 0.975E+02 0.708E+03 -.205E+02 -.120E+03 -.712E+03 0.371E+01 0.230E+02 0.419E+01 -.321E-02 -.171E-02 -.909E-02 0.617E+02 -.654E+01 -.914E+02 -.759E+02 0.347E+01 0.758E+02 0.138E+02 0.241E+01 0.169E+02 0.198E-01 0.780E-02 0.393E-02 0.167E+02 -.937E+02 0.641E+03 -.185E+02 0.115E+03 -.636E+03 0.173E+01 -.212E+02 -.460E+01 0.403E-02 0.110E-02 -.924E-02 0.481E+02 -.831E+02 -.322E+03 -.529E+02 0.999E+02 0.338E+03 0.491E+01 -.168E+02 -.159E+02 -.517E-02 0.211E-01 0.230E-01 -.214E+02 0.975E+02 0.159E+03 0.282E+02 -.119E+03 -.150E+03 -.677E+01 0.217E+02 -.916E+01 -.216E-02 -.331E-02 -.146E-01 0.830E+02 0.910E+02 -.859E+03 -.861E+02 -.751E+02 0.889E+03 0.295E+01 -.159E+02 -.303E+02 -.528E-02 -.810E-02 0.447E-01 -.255E+02 -.454E+02 0.303E+03 0.320E+02 0.585E+02 -.313E+03 -.657E+01 -.132E+02 0.105E+02 0.121E-02 -.396E-02 -.126E-01 -.606E+02 0.117E+03 -.937E+03 0.649E+02 -.125E+03 0.960E+03 -.422E+01 0.774E+01 -.222E+02 -.355E-01 0.186E-01 0.514E-01 0.895E+02 -.470E+02 0.892E+03 -.116E+03 0.425E+02 -.912E+03 0.262E+02 0.447E+01 0.203E+02 -.145E-02 0.364E-03 -.151E-01 0.735E+02 -.452E+02 -.689E+02 -.889E+02 0.543E+02 0.783E+02 0.152E+02 -.896E+01 -.986E+01 -.180E-01 0.198E-02 -.942E-02 0.103E+03 -.313E+00 0.455E+03 -.127E+03 -.115E+01 -.455E+03 0.241E+02 0.154E+01 -.616E+00 0.183E-02 -.211E-02 -.107E-01 -.716E+02 -.102E+02 -.428E+03 0.899E+02 -.232E+01 0.415E+03 -.183E+02 0.125E+02 0.126E+02 0.167E-01 0.785E-02 0.241E-01 -.462E+02 0.852E+02 0.861E+03 0.403E+02 -.114E+03 -.845E+03 0.585E+01 0.288E+02 -.161E+02 -.149E-02 0.159E-02 -.136E-01 -.509E+02 -.413E+02 0.594E+02 0.654E+02 0.518E+02 -.702E+02 -.146E+02 -.105E+02 0.108E+02 0.975E-04 0.343E-02 -.959E-02 -.892E+02 0.385E+01 0.447E+03 0.111E+03 -.557E+01 -.446E+03 -.219E+02 0.167E+01 -.372E+00 0.392E-03 0.137E-02 -.112E-01 -.681E+02 0.756E+02 -.699E+03 0.882E+02 -.839E+02 0.715E+03 -.201E+02 0.818E+01 -.168E+02 0.116E-01 -.235E-01 0.367E-01 0.100E+02 0.949E+02 0.693E+03 -.123E+02 -.118E+03 -.696E+03 0.226E+01 0.232E+02 0.229E+01 -.343E-02 -.999E-03 -.901E-02 0.458E+02 0.276E+02 -.143E+03 -.573E+02 -.316E+02 0.125E+03 0.118E+02 0.414E+01 0.170E+02 0.787E-02 -.127E-01 0.383E-02 0.183E+02 -.984E+02 0.647E+03 -.199E+02 0.120E+03 -.643E+03 0.160E+01 -.211E+02 -.395E+01 0.445E-02 0.293E-03 -.960E-02 0.591E+02 0.898E+01 -.402E+03 -.705E+02 -.732E+01 0.419E+03 0.116E+02 -.164E+01 -.168E+02 -.451E-02 -.149E-01 0.796E-02 -.355E+02 0.767E+02 0.131E+03 0.449E+02 -.958E+02 -.118E+03 -.933E+01 0.192E+02 -.134E+02 0.251E-02 0.605E-02 -.169E-01 -.410E+02 -.395E+02 0.345E+03 0.519E+02 0.499E+02 -.361E+03 -.109E+02 -.104E+02 0.157E+02 0.298E-02 0.377E-02 -.135E-01 -.110E+03 -.639E+02 -.920E+03 0.120E+03 0.707E+02 0.943E+03 -.959E+01 -.667E+01 -.226E+02 -.453E-01 -.194E-01 0.672E-01 0.688E+02 -.476E+02 0.909E+03 -.902E+02 0.410E+02 -.933E+03 0.214E+02 0.663E+01 0.247E+02 -.167E-02 -.737E-03 -.163E-01 0.528E+02 -.179E+02 -.119E+03 -.659E+02 0.316E+02 0.133E+03 0.132E+02 -.138E+02 -.145E+02 0.936E-02 -.580E-02 -.972E-02 0.600E+02 0.410E+02 0.544E+03 -.762E+02 -.518E+02 -.556E+03 0.162E+02 0.109E+02 0.120E+02 -.112E-02 -.387E-02 -.109E-01 -.173E+02 0.112E+03 -.346E+03 0.735E+01 -.127E+03 0.327E+03 0.989E+01 0.149E+02 0.191E+02 -.733E-02 0.926E-02 0.302E-01 -.575E+02 0.824E+02 0.855E+03 0.542E+02 -.111E+03 -.839E+03 0.329E+01 0.289E+02 -.168E+02 -.961E-03 -.174E-02 -.115E-01 -.786E+02 -.451E+02 0.116E+03 0.966E+02 0.566E+02 -.130E+03 -.180E+02 -.115E+02 0.134E+02 0.371E-03 0.216E-02 -.728E-02 -.327E+02 0.437E+02 0.344E+03 0.398E+02 -.562E+02 -.328E+03 -.714E+01 0.123E+02 -.158E+02 -.310E-02 0.390E-02 -.116E-01 -.702E+02 -.107E+03 -.491E+03 0.800E+02 0.131E+03 0.485E+03 -.982E+01 -.241E+02 0.583E+01 -.317E-01 0.133E-01 0.387E-01 -.259E-01 0.701E+02 0.696E+03 0.451E+00 -.869E+02 -.699E+03 -.344E+00 0.168E+02 0.350E+01 -.232E-02 -.172E-02 -.114E-01 0.801E+01 0.624E+02 -.127E+03 -.123E+02 -.782E+02 0.113E+03 0.544E+01 0.155E+02 0.122E+02 -.130E-01 0.279E-02 -.306E-02 0.549E+01 -.823E+02 0.642E+03 -.831E+01 0.102E+03 -.637E+03 0.274E+01 -.197E+02 -.506E+01 0.272E-02 0.126E-02 -.851E-02 -.946E+01 -.145E+03 -.321E+03 0.243E+01 0.166E+03 0.335E+03 0.706E+01 -.210E+02 -.137E+02 -.123E-02 0.111E-01 0.232E-01 -.312E+02 0.591E+02 0.146E+03 0.363E+02 -.742E+02 -.134E+03 -.525E+01 0.152E+02 -.120E+02 -.478E-02 -.572E-03 -.917E-02 0.103E+02 0.208E+03 -.906E+03 -.169E+02 -.230E+03 0.922E+03 0.656E+01 0.219E+02 -.160E+02 0.111E-01 0.213E-01 0.475E-01 -.146E+02 -.615E+02 0.290E+03 0.180E+02 0.778E+02 -.299E+03 -.337E+01 -.163E+02 0.888E+01 0.483E-02 -.142E-02 -.114E-01 0.743E+02 0.130E+03 -.995E+03 -.859E+02 -.134E+03 0.102E+04 0.115E+02 0.359E+01 -.295E+02 0.141E-01 0.172E-01 0.567E-01 0.709E+02 -.472E+02 0.904E+03 -.930E+02 0.413E+02 -.928E+03 0.222E+02 0.591E+01 0.238E+02 -.108E-02 -.438E-03 -.140E-01 0.452E+02 -.585E+02 -.111E+03 -.563E+02 0.707E+02 0.126E+03 0.110E+02 -.121E+02 -.155E+02 0.659E-02 0.296E-02 0.178E-02 0.623E+02 0.447E+02 0.563E+03 -.782E+02 -.567E+02 -.577E+03 0.159E+02 0.120E+02 0.139E+02 -.184E-02 -.327E-02 -.985E-02 -.140E+02 0.461E+01 -.489E+03 0.152E+02 -.199E+02 0.479E+03 -.117E+01 0.154E+02 0.105E+02 -.126E-01 -.552E-02 0.231E-01 -.550E+02 0.820E+02 0.856E+03 0.506E+02 -.111E+03 -.839E+03 0.438E+01 0.289E+02 -.167E+02 -.485E-03 0.154E-02 -.111E-01 -.606E+02 -.366E+02 0.808E+02 0.757E+02 0.486E+02 -.937E+02 -.151E+02 -.119E+02 0.128E+02 -.283E-03 -.140E-02 -.305E-02 -.508E+02 0.348E+02 0.359E+03 0.614E+02 -.466E+02 -.345E+03 -.106E+02 0.117E+02 -.135E+02 -.131E-02 0.197E-02 -.108E-01 -.105E+03 0.599E+02 -.649E+03 0.123E+03 -.674E+02 0.656E+03 -.183E+02 0.742E+01 -.744E+01 -.141E-01 -.832E-02 0.304E-01 0.447E+01 0.491E+02 0.701E+03 -.453E+01 -.641E+02 -.705E+03 0.152E+00 0.150E+02 0.370E+01 -.316E-02 -.145E-02 -.111E-01 0.457E+02 0.623E+02 -.183E+03 -.599E+02 -.756E+02 0.167E+03 0.133E+02 0.136E+02 0.174E+02 -.198E-02 -.224E-02 0.957E-02 0.117E+01 -.921E+02 0.655E+03 -.334E+01 0.113E+03 -.651E+03 0.208E+01 -.205E+02 -.407E+01 0.314E-02 0.397E-03 -.906E-02 0.243E+02 0.149E+02 -.388E+03 -.343E+02 -.843E+01 0.400E+03 0.992E+01 -.648E+01 -.120E+02 -.313E-03 -.887E-02 0.131E-01 -.362E+02 0.227E+02 0.127E+03 0.460E+02 -.302E+02 -.112E+03 -.974E+01 0.741E+01 -.146E+02 -.666E-02 0.173E-02 -.105E-01 0.355E+02 -.108E+03 -.640E+03 -.525E+02 0.107E+03 0.621E+03 0.171E+02 0.302E+00 0.191E+02 0.935E-02 -.225E-01 0.681E-01 -.233E+02 -.528E+02 0.302E+03 0.289E+02 0.659E+02 -.313E+03 -.567E+01 -.131E+02 0.112E+02 0.222E-02 0.332E-03 -.110E-01 0.731E+02 -.144E+03 -.794E+03 -.555E+02 0.137E+03 0.789E+03 -.175E+02 0.723E+01 0.479E+01 0.305E-01 -.157E-01 0.645E-01 0.387E+02 0.106E+03 -.914E+03 -.448E+02 -.108E+03 0.927E+03 0.621E+01 0.234E+01 -.121E+02 0.496E-01 0.162E-01 0.664E-01 -.356E+01 -.183E+01 -.488E+03 -.171E+02 0.259E+02 0.480E+03 0.206E+02 -.241E+02 0.803E+01 0.349E-01 0.303E-01 0.454E-01 -.938E+02 -.171E+03 -.942E+03 0.122E+03 0.165E+03 0.969E+03 -.282E+02 0.639E+01 -.265E+02 -.166E-01 -.319E-01 0.463E-01 -.928E+02 0.821E+01 -.922E+03 0.115E+03 0.228E+02 0.932E+03 -.217E+02 -.310E+02 -.103E+02 -.178E-02 0.199E-01 0.554E-01 0.963E+02 -.155E+03 -.704E+03 -.107E+03 0.179E+03 0.680E+03 0.106E+02 -.241E+02 0.247E+02 -.413E-03 -.133E-02 0.372E-01 -.103E+03 0.793E+02 -.915E+03 0.895E+02 -.105E+03 0.938E+03 0.140E+02 0.255E+02 -.235E+02 -.282E-01 0.477E-02 -.218E-01 0.149E+03 -.126E+03 -.879E+03 -.175E+03 0.133E+03 0.865E+03 0.263E+02 -.708E+01 0.149E+02 0.474E-01 -.391E-01 -.144E-01 -.121E+02 -.496E+02 0.133E+03 0.143E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.536E+00 -.256E-03 -.811E-03 -.270E-02 -.437E+02 -.177E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.707E+01 0.468E-04 -.164E-03 -.326E-02 -.197E+02 -.467E+02 0.140E+03 0.228E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.127E+00 -.380E-03 -.261E-03 -.230E-02 -.431E+02 -.137E+02 0.210E+03 0.469E+02 0.156E+02 -.218E+03 -.373E+01 -.196E+01 0.720E+01 -.168E-03 0.387E-03 -.300E-02 -.144E+02 -.492E+02 0.135E+03 0.167E+02 0.560E+02 -.134E+03 -.229E+01 -.675E+01 -.478E+00 -.224E-03 -.472E-03 -.241E-02 -.409E+02 -.152E+02 0.212E+03 0.442E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 0.158E-03 -.184E-03 -.313E-02 -.169E+02 -.485E+02 0.136E+03 0.195E+02 0.552E+02 -.135E+03 -.259E+01 -.670E+01 -.329E+00 -.303E-03 -.506E-03 -.210E-02 -.418E+02 -.148E+02 0.211E+03 0.452E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 0.238E-03 0.333E-03 -.299E-02 -.318E+02 0.427E+02 -.291E+02 0.374E+02 -.462E+02 0.247E+02 -.553E+01 0.348E+01 0.438E+01 0.596E-02 0.330E-03 0.308E-02 0.470E+02 0.543E+02 -.950E+02 -.528E+02 -.589E+02 0.916E+02 0.585E+01 0.461E+01 0.336E+01 -.629E-02 -.530E-02 0.317E-02 0.482E+02 -.768E+02 -.144E+03 -.533E+02 0.833E+02 0.144E+03 0.510E+01 -.646E+01 0.619E+00 0.127E-03 -.546E-02 0.634E-02 -.245E+02 0.753E+02 -.161E+03 0.269E+02 -.830E+02 0.161E+03 -.241E+01 0.773E+01 -.380E+00 -.712E-03 0.536E-02 0.929E-02 0.331E+02 -.341E+01 -.196E+03 -.376E+02 0.757E+00 0.202E+03 0.459E+01 0.262E+01 -.631E+01 0.104E-02 0.216E-04 0.465E-02 -.875E+02 -.388E+02 -.147E+03 0.954E+02 0.430E+02 0.147E+03 -.748E+01 -.406E+01 0.188E+00 -.336E-01 -.178E-01 0.712E-03 -.121E+02 -.230E+02 -.194E+03 0.149E+02 0.235E+02 0.201E+03 -.284E+01 -.635E+00 -.759E+01 0.629E-02 -.819E-02 -.169E-01 0.524E+02 -.633E+02 -.189E+03 -.543E+02 0.661E+02 0.195E+03 0.158E+01 -.268E+01 -.628E+01 0.908E-02 -.759E-02 0.954E-02 ----------------------------------------------------------------------------------------------- -.103E+03 -.756E+02 0.574E+02 0.341E-12 -.121E-11 0.654E-12 0.103E+03 0.757E+02 -.581E+02 0.636E-01 -.503E-01 0.698E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.21358 1.26639 9.04507 0.000176 0.100302 0.170066 3.60745 1.20693 7.19747 -0.075065 -0.055316 0.027352 2.96117 0.87398 14.27996 -0.128899 -0.078936 -0.098038 0.94443 3.87244 3.50819 -0.011914 -0.034589 0.074974 0.87618 3.72096 10.83849 -0.093877 0.447843 -0.471061 3.39064 3.61268 5.35788 -0.005147 0.015918 0.020133 3.34162 3.39242 12.57900 -0.053261 -0.096888 -0.026187 1.22142 6.14950 8.95038 -0.111681 -0.204180 0.312282 3.66488 6.08197 7.18600 -0.024310 0.004108 0.143795 3.15590 5.78602 14.43020 -0.425068 -0.156648 -0.385521 1.07195 8.73013 3.43572 0.002929 -0.001429 0.071827 0.82611 8.53496 10.86184 0.297154 -0.171401 -0.011233 3.47007 8.49364 5.35472 -0.006833 -0.041579 0.016864 3.33929 8.19014 12.63533 -0.006150 0.150711 -0.101788 6.05402 1.68671 9.06180 0.029502 -0.030690 -0.119201 8.43817 0.96283 7.22206 0.078712 -0.015338 -0.006192 7.89969 1.20371 14.46400 0.029580 0.018452 0.045142 5.77992 3.59475 3.48153 0.051668 -0.015019 0.087885 5.81259 4.13731 10.80144 -0.245959 0.807191 -0.134151 8.21829 3.38571 5.37797 0.024855 0.039477 0.018518 8.13633 3.44344 12.56164 0.012262 0.020396 -0.051389 6.12592 6.61369 9.02469 -0.058586 -0.060880 0.198438 8.50051 5.89070 7.14882 0.069505 0.035449 0.121963 7.90701 6.40317 15.29404 -0.249768 0.049540 0.249081 5.85112 8.47203 3.45956 0.038008 0.001152 0.103034 5.71534 9.01134 10.85393 0.389744 -0.689519 0.683442 8.31669 8.28469 5.30648 -0.000293 0.003960 -0.006861 8.15924 8.33075 12.77840 -0.007636 0.133473 -0.035876 9.38742 3.77304 15.24967 -0.019856 0.054941 -0.037498 5.25457 2.21040 15.26368 -0.014224 0.270984 0.272311 5.64100 5.01224 16.78796 -0.211671 0.062823 -0.168253 0.66226 0.16681 2.42295 -0.010467 -0.009056 -0.019150 0.75887 0.29854 10.27441 -0.109232 0.010181 -0.089347 2.90234 2.36454 6.28998 0.001385 0.032260 -0.013507 2.94382 1.83168 12.95590 0.020680 0.121936 -0.158243 1.46938 2.63659 2.52250 0.011276 0.027658 -0.026858 1.48663 2.71351 9.72389 -0.027406 -0.193158 -0.137252 4.03951 4.78911 6.27773 0.020292 -0.099458 -0.056801 3.47395 4.27919 13.94694 -0.129296 0.055892 -0.106108 4.49760 3.02877 4.31449 0.048400 -0.020113 -0.039390 4.33448 3.67200 11.26242 -0.420834 -0.654910 1.211494 2.13493 4.26225 4.55615 -0.060851 0.022416 -0.029733 1.90556 3.97005 12.03227 0.053607 -0.016591 0.050414 2.56977 0.70314 8.34894 0.048180 -0.004947 -0.064888 1.47736 0.69927 14.92663 -0.128279 0.034337 0.125638 0.10127 1.42851 7.87645 -0.056596 0.018832 -0.074389 8.73381 2.25142 15.42578 0.035783 -0.040907 0.024409 0.45962 5.08884 2.57202 -0.006095 0.002093 -0.012370 0.65559 5.15467 10.10537 -0.261239 0.180370 -0.484410 2.96912 7.25033 6.28584 -0.016000 0.073708 -0.058327 3.68630 6.72028 13.20522 -0.005864 -0.005235 -0.132432 1.58035 7.44972 2.50044 0.008907 -0.017091 -0.023340 1.36834 7.60243 9.65692 -0.037349 0.100963 -0.029560 4.07443 9.68731 6.28742 0.020309 -0.053680 -0.026768 3.64677 9.21168 13.86100 0.071497 -0.144136 -0.067626 4.60886 7.90561 4.34981 0.037379 0.003645 -0.024509 4.25067 8.49844 11.33230 0.244381 0.086603 -0.199667 2.24022 9.12930 4.50392 -0.045847 0.025034 -0.025154 1.78940 8.41856 12.17097 0.102527 -0.005069 0.095899 2.66471 5.64461 8.39878 0.078460 0.023036 -0.114453 0.24468 6.27738 7.66230 -0.035969 0.059088 -0.121721 8.95504 5.23954 15.90234 0.101985 0.044370 0.104028 5.40179 9.64412 2.45033 0.004722 -0.010815 -0.028841 5.57307 0.80063 10.34514 0.090521 -0.043866 0.212949 7.93010 1.91788 6.01076 -0.029873 0.046756 -0.008731 7.62879 1.95587 13.03076 -0.051012 0.067028 -0.038895 6.30340 2.32626 2.53849 -0.014321 0.012288 -0.023582 6.38445 3.18246 9.61212 0.076141 -0.086637 0.133719 8.53081 4.35370 6.64493 -0.012389 -0.113669 -0.084666 8.96365 4.18037 13.72769 -0.015774 -0.025252 -0.059199 9.46665 3.22759 4.35691 0.078029 -0.024598 -0.050060 9.18737 3.20005 11.41404 1.132557 -0.326753 -1.785886 6.94432 3.96806 4.55966 -0.070268 0.016889 -0.036868 6.85010 4.25587 12.05139 0.025189 0.003307 0.010299 7.35881 0.96868 8.43178 -0.068559 0.018980 0.031096 6.48348 1.06401 15.29294 -0.046409 -0.012444 0.048333 4.91743 1.83061 7.91856 0.043650 0.006343 0.034138 3.83585 1.46388 15.52914 -0.089132 0.009805 0.035876 5.36508 4.78358 2.47861 -0.009073 0.012671 -0.050247 5.69316 5.66081 10.26478 -0.189030 0.084155 -0.376659 8.01512 6.79763 5.89224 -0.033916 0.062020 -0.046192 8.07850 6.98729 13.74235 0.017160 0.078265 -0.038055 6.34351 7.18914 2.52059 0.008940 0.004206 -0.027140 6.28342 8.11344 9.62901 -0.008337 0.097615 -0.110166 8.63301 9.22321 6.59846 0.007126 -0.050268 -0.030183 8.60295 9.54024 13.92311 -0.119526 -0.089641 0.047971 9.56397 8.15141 4.28599 0.086740 -0.022194 -0.037350 9.09184 8.09275 11.38789 -0.885035 0.285787 1.969897 7.04670 8.88143 4.49138 -0.086085 0.045548 -0.054427 6.72559 8.83704 12.16533 -0.078924 0.008067 -0.050763 7.52852 6.07982 8.43060 -0.002287 -0.014534 -0.055923 6.42923 5.74663 15.49482 0.086886 -0.037647 0.222751 5.03364 6.65883 7.83177 -0.023214 0.016962 -0.095594 4.00000 5.86645 15.81764 0.136961 0.059768 0.264646 5.29652 3.46389 16.28424 0.172699 -0.055897 0.084515 5.26853 2.66623 13.67349 -0.023376 0.084935 0.031011 8.10102 7.61502 16.38904 0.179685 0.100586 -0.020211 1.17053 3.57732 15.76541 0.007573 0.042287 0.018579 1.63934 6.31476 14.71278 -0.086181 0.094989 -0.065031 6.77069 4.70645 17.97757 0.226195 -0.213726 0.045323 4.58888 5.81433 17.92038 0.504743 -0.323699 0.429095 0.96997 1.11061 2.51920 0.001732 -0.016741 -0.003966 1.91101 2.92067 1.70578 0.005643 -0.016088 0.010973 0.89969 5.98315 2.57297 0.006512 0.002244 0.002219 2.01151 7.69841 1.66639 -0.002350 -0.010549 0.028165 5.73694 0.83651 2.53741 0.004924 -0.012009 -0.019018 6.67964 2.59178 1.68331 0.003327 -0.011121 0.012590 5.73957 5.70577 2.54378 0.014230 0.012702 0.001583 6.73312 7.44186 1.66745 0.008995 -0.017134 0.022172 5.96956 2.21993 13.15023 0.019746 -0.011696 -0.037374 0.79239 0.14812 14.50191 0.005386 0.000513 -0.011843 7.48894 8.36410 16.28843 0.049616 0.019613 0.060570 1.44112 2.63508 15.79777 -0.003148 0.038596 -0.006326 1.11690 5.98611 15.46669 0.093001 -0.037223 0.017125 7.60914 5.17926 17.93433 0.384789 0.099238 -0.066680 4.94382 5.88558 18.83006 0.027255 -0.156058 -0.438324 3.76557 6.25095 16.71932 -0.390072 0.085719 -0.457135 ----------------------------------------------------------------------------------- total drift: 0.067885 0.023965 0.028736 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.0696669523 eV energy without entropy= -846.0852269804 energy(sigma->0) = -846.07485363 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.632 0.994 0.511 2.137 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.530 2.150 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.472 2.003 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.628 0.994 0.513 2.135 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.975 0.508 2.102 14 0.624 0.990 0.520 2.134 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.949 0.474 2.042 18 0.629 0.982 0.501 2.112 19 0.623 0.987 0.519 2.129 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.557 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.938 0.463 2.020 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.598 0.885 0.426 1.908 29 0.624 0.961 0.479 2.063 30 0.621 0.963 0.486 2.070 31 0.594 0.881 0.427 1.903 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 1.236 2.983 0.006 4.224 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.240 38 1.233 2.996 0.005 4.234 39 1.237 3.001 0.006 4.245 40 1.235 2.990 0.006 4.230 41 1.234 2.978 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.237 3.007 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.238 2.975 0.010 4.223 46 1.230 3.005 0.005 4.240 47 1.236 2.965 0.006 4.207 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.236 2.994 0.006 4.237 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 1.240 2.991 0.007 4.238 56 1.235 2.991 0.006 4.231 57 1.232 3.001 0.005 4.239 58 1.234 2.992 0.005 4.231 59 1.233 2.994 0.005 4.232 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.240 62 1.240 2.954 0.006 4.200 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 2.991 0.007 4.240 67 1.238 2.973 0.010 4.221 68 1.236 2.989 0.006 4.231 69 1.233 3.001 0.005 4.239 70 1.242 2.997 0.007 4.246 71 1.230 3.005 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 2.998 0.006 4.242 75 1.232 3.004 0.005 4.241 76 1.240 2.952 0.006 4.198 77 1.231 3.005 0.005 4.241 78 1.243 2.976 0.008 4.226 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.964 0.004 4.197 83 1.238 2.972 0.010 4.220 84 1.233 2.998 0.006 4.238 85 1.232 2.999 0.005 4.236 86 1.233 2.944 0.005 4.182 87 1.229 3.009 0.004 4.242 88 1.238 2.954 0.006 4.198 89 1.233 2.995 0.005 4.233 90 1.229 2.980 0.004 4.213 91 1.231 3.007 0.005 4.244 92 1.240 2.966 0.006 4.212 93 1.231 3.007 0.005 4.242 94 1.236 3.004 0.008 4.248 95 1.226 2.989 0.004 4.220 96 1.245 2.982 0.010 4.238 97 1.244 2.952 0.011 4.207 98 1.245 2.957 0.011 4.213 99 1.241 2.966 0.010 4.217 100 1.243 2.956 0.011 4.211 101 1.245 2.941 0.010 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 0.148 0.006 0.000 0.155 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.156 0.006 0.000 0.162 116 0.152 0.005 0.000 0.158 117 0.135 0.006 0.000 0.141 -------------------------------------------------- tot 108.07 239.27 16.07 363.41 total amount of memory used by VASP MPI-rank0 426130. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12064. 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): 1095.052 User time (sec): 872.631 System time (sec): 222.422 Elapsed time (sec): 1095.579 Maximum memory used (kb): 948668. Average memory used (kb): N/A Minor page faults: 347060 Major page faults: 0 Voluntary context switches: 26009