vasp.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 2025.07.02 00:30:47 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 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.092 0.381 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67 8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.337 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.346 0.837 0.539- 57 1.62 51 1.62 55 1.62 59 1.63 15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.838 0.355 0.536- 72 1.57 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.822 0.656 0.650- 92 1.63 97 1.64 82 1.66 62 1.69 25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.841 0.858 0.545- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.967 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.540 0.215 0.648- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.575 0.511 0.695- 95 1.64 92 1.64 94 1.64 100 1.66 32 0.070 0.016 0.103- 102 1.00 11 1.61 33 0.080 0.030 0.438- 12 1.62 1 1.63 34 0.300 0.242 0.268- 2 1.63 6 1.63 35 0.298 0.185 0.551- 3 1.64 7 1.66 36 0.153 0.270 0.108- 103 0.97 4 1.67 37 0.154 0.277 0.415- 1 1.62 5 1.62 38 0.416 0.490 0.268- 9 1.62 6 1.63 39 0.357 0.436 0.595- 10 1.62 7 1.64 40 0.463 0.310 0.184- 6 1.63 18 1.63 41 0.447 0.376 0.481- 19 1.62 7 1.67 42 0.221 0.436 0.194- 6 1.63 4 1.63 43 0.197 0.407 0.513- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.148 0.071 0.636- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.895 0.233 0.659- 17 1.65 29 1.67 48 0.049 0.521 0.110- 104 1.00 4 1.61 49 0.069 0.528 0.431- 5 1.63 8 1.63 50 0.307 0.743 0.268- 9 1.63 13 1.63 51 0.386 0.688 0.566- 14 1.62 10 1.64 52 0.164 0.763 0.107- 105 0.97 11 1.67 53 0.142 0.779 0.412- 12 1.62 8 1.62 54 0.420 0.993 0.268- 2 1.63 13 1.63 55 0.374 0.944 0.591- 3 1.62 14 1.62 56 0.475 0.810 0.186- 13 1.63 25 1.63 57 0.438 0.871 0.484- 14 1.62 26 1.62 58 0.232 0.936 0.192- 13 1.62 11 1.63 59 0.186 0.858 0.519- 14 1.63 12 1.64 60 0.275 0.578 0.358- 8 1.63 9 1.63 61 0.027 0.643 0.327- 23 1.62 8 1.62 62 0.926 0.538 0.680- 29 1.66 24 1.69 63 0.556 0.989 0.104- 106 1.00 25 1.61 64 0.574 0.081 0.441- 26 1.62 15 1.63 65 0.816 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.203 0.557- 17 1.64 21 1.64 67 0.649 0.238 0.108- 107 0.97 18 1.67 68 0.657 0.326 0.410- 15 1.63 19 1.63 69 0.877 0.446 0.283- 23 1.62 20 1.62 70 0.924 0.430 0.586- 21 1.61 29 1.63 71 0.973 0.330 0.186- 20 1.62 4 1.62 72 0.945 0.327 0.487- 21 1.57 5 1.63 73 0.714 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.437 0.514- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.666 0.100 0.651- 17 1.65 30 1.67 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.390 0.150 0.661- 30 1.62 3 1.65 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.586 0.580 0.438- 19 1.62 22 1.62 81 0.824 0.697 0.251- 23 1.62 27 1.63 82 0.844 0.720 0.585- 28 1.64 24 1.66 83 0.653 0.737 0.107- 109 0.97 25 1.66 84 0.647 0.832 0.411- 26 1.62 22 1.62 85 0.888 0.945 0.282- 16 1.62 27 1.63 86 0.885 0.980 0.594- 17 1.66 28 1.72 87 0.983 0.835 0.183- 27 1.62 11 1.62 88 0.935 0.829 0.486- 12 1.63 28 1.68 89 0.725 0.910 0.192- 27 1.62 25 1.63 90 0.692 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.677 0.573 0.645- 24 1.63 31 1.64 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.431 0.589 0.678- 31 1.64 10 1.66 95 0.565 0.343 0.691- 30 1.62 31 1.64 96 0.538 0.263 0.581- 110 0.98 30 1.65 97 0.829 0.777 0.699- 112 0.97 24 1.64 98 0.123 0.366 0.672- 113 0.98 29 1.62 99 0.185 0.650 0.634- 114 0.97 10 1.63 100 0.644 0.541 0.758- 115 0.98 31 1.66 101 0.402 0.619 0.792- 116 0.98 117 0.99 102 0.101 0.113 0.107- 32 1.00 103 0.198 0.299 0.073- 36 0.97 104 0.094 0.613 0.110- 48 1.00 105 0.208 0.789 0.071- 52 0.97 106 0.591 0.085 0.108- 63 1.00 107 0.687 0.265 0.072- 67 0.97 108 0.591 0.585 0.108- 79 1.00 109 0.693 0.763 0.071- 83 0.97 110 0.614 0.225 0.558- 96 0.98 111 0.077 0.013 0.619- 45 0.98 112 0.771 0.857 0.695- 97 0.97 113 0.150 0.270 0.675- 98 0.98 114 0.135 0.610 0.666- 99 0.97 115 0.744 0.540 0.757- 100 0.98 116 0.501 0.631 0.799- 101 0.98 117 0.393 0.660 0.753- 101 0.99 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) 0.126375450 0.128919810 0.385945400 0.372044600 0.122818360 0.307081140 0.299781320 0.086999350 0.607730450 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343789540 0.345143010 0.536214480 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.337271320 0.590146150 0.618725100 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345606590 0.836984970 0.539195540 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.812865000 0.123867210 0.617367780 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.837745470 0.354963040 0.536151540 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.821634120 0.655844920 0.649922090 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840915240 0.857767970 0.544732150 0.966613300 0.387703390 0.650880070 0.540142660 0.215119830 0.648251600 0.574522180 0.510734830 0.694632100 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.298335040 0.185241730 0.550936850 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.356706760 0.435568290 0.594967910 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.197139180 0.406982950 0.513485670 0.265553040 0.071117070 0.356231120 0.148120290 0.070503280 0.636267010 0.012226590 0.145558030 0.336063180 0.895023000 0.232746210 0.659128320 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.385908130 0.688159150 0.565524090 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.374046090 0.943698680 0.591143020 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.186194790 0.858029400 0.519386070 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.925586160 0.537853630 0.680050280 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784292760 0.203058970 0.556698910 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.923785990 0.429697250 0.585896500 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704816570 0.436742070 0.514416120 0.757023620 0.098367930 0.359767150 0.666440380 0.099753250 0.651078970 0.506479600 0.186823210 0.337860890 0.390376780 0.149835450 0.661139120 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.843886410 0.720130910 0.585150550 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.884974560 0.980146230 0.594157720 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691882400 0.906648170 0.519243100 0.774439330 0.622893030 0.359716800 0.677183570 0.572667100 0.645498300 0.518404930 0.682313640 0.334156250 0.431234780 0.589356170 0.677639530 0.564611700 0.343317360 0.690886380 0.537821050 0.263463610 0.580596860 0.828856850 0.776513540 0.698559210 0.123036840 0.366162130 0.672448480 0.185020340 0.649591060 0.634208040 0.643962560 0.541302400 0.757962770 0.402242800 0.618841650 0.791702200 0.101375550 0.112933270 0.107391510 0.197948590 0.298688750 0.072670920 0.094163750 0.612972430 0.109686470 0.208262540 0.788998900 0.070989570 0.590580280 0.084804050 0.108168820 0.687323740 0.264937060 0.071711790 0.590850590 0.584506350 0.108440830 0.692812450 0.762671120 0.071035100 0.614400800 0.225002760 0.558417330 0.077196360 0.013120040 0.618859360 0.771199390 0.857237680 0.694871340 0.149927200 0.269544220 0.674519960 0.134855320 0.609816870 0.666064330 0.744078000 0.540237890 0.757353810 0.500514460 0.631458790 0.799238820 0.392667760 0.659524120 0.753392330 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) 0.12637545 0.12891981 0.38594540 0.37204460 0.12281836 0.30708114 0.29978132 0.08699935 0.60773045 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34378954 0.34514301 0.53621448 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33727132 0.59014615 0.61872510 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34560659 0.83698497 0.53919554 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81286500 0.12386721 0.61736778 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83774547 0.35496304 0.53615154 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82163412 0.65584492 0.64992209 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84091524 0.85776797 0.54473215 0.96661330 0.38770339 0.65088007 0.54014266 0.21511983 0.64825160 0.57452218 0.51073483 0.69463210 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.29833504 0.18524173 0.55093685 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35670676 0.43556829 0.59496791 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19713918 0.40698295 0.51348567 0.26555304 0.07111707 0.35623112 0.14812029 0.07050328 0.63626701 0.01222659 0.14555803 0.33606318 0.89502300 0.23274621 0.65912832 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38590813 0.68815915 0.56552409 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37404609 0.94369868 0.59114302 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18619479 0.85802940 0.51938607 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92558616 0.53785363 0.68005028 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78429276 0.20305897 0.55669891 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92378599 0.42969725 0.58589650 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70481657 0.43674207 0.51441612 0.75702362 0.09836793 0.35976715 0.66644038 0.09975325 0.65107897 0.50647960 0.18682321 0.33786089 0.39037678 0.14983545 0.66113912 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.84388641 0.72013091 0.58515055 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88497456 0.98014623 0.59415772 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69188240 0.90664817 0.51924310 0.77443933 0.62289303 0.35971680 0.67718357 0.57266710 0.64549830 0.51840493 0.68231364 0.33415625 0.43123478 0.58935617 0.67763953 0.56461170 0.34331736 0.69088638 0.53782105 0.26346361 0.58059686 0.82885685 0.77651354 0.69855921 0.12303684 0.36616213 0.67244848 0.18502034 0.64959106 0.63420804 0.64396256 0.54130240 0.75796277 0.40224280 0.61884165 0.79170220 0.10137555 0.11293327 0.10739151 0.19794859 0.29868875 0.07267092 0.09416375 0.61297243 0.10968647 0.20826254 0.78899890 0.07098957 0.59058028 0.08480405 0.10816882 0.68732374 0.26493706 0.07171179 0.59085059 0.58450635 0.10844083 0.69281245 0.76267112 0.07103510 0.61440080 0.22500276 0.55841733 0.07719636 0.01312004 0.61885936 0.77119939 0.85723768 0.69487134 0.14992720 0.26954422 0.67451996 0.13485532 0.60981687 0.66606433 0.74407800 0.54023789 0.75735381 0.50051446 0.63145879 0.79923882 0.39266776 0.65952412 0.75339233 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.92116511 0.84774951 14.23771451 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.34999529 3.36318394 12.56226125 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.28647967 5.75057293 14.49529365 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.36770121 8.15584938 12.63210057 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.92081668 1.20700173 14.46349479 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.16325994 3.45887345 12.56078671 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 8.00626579 6.39076277 15.22616675 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.19414719 8.35836559 12.76181050 9.41898931 3.77790590 15.24861000 5.26332292 2.09619646 15.18703104 5.59832797 4.97676362 16.27361856 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.90707210 1.80505469 12.90717222 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.47586482 4.24431680 13.93871781 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.92098725 3.96577210 12.02977796 2.58763380 0.69298749 8.34566869 1.44333150 0.68700652 14.90625990 0.11913981 1.41836402 7.87318064 8.72139052 2.26795355 15.44184736 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.76041231 6.70564297 13.24891741 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.64482480 9.19570192 13.84910951 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81434162 8.36091304 12.16801064 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01920773 5.24101788 15.93200034 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64239963 1.97867158 13.04216392 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 9.00166630 4.18710751 13.72619572 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86795820 4.25575449 12.05157625 7.37668040 0.95852859 8.42850966 6.49400832 0.97202759 15.25326976 4.93529930 1.82046514 7.91529682 3.80395626 1.46004457 15.48895574 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.22309922 7.01718603 13.70871984 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62347530 9.55085851 13.91973693 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74192351 8.83466990 12.16466119 7.54638465 6.06966901 8.42733008 6.59869340 5.58025148 15.12252761 5.05150353 6.64868245 7.82850569 4.20208969 5.74287511 15.87552206 5.50175708 3.34539422 16.18586503 5.24070041 2.56727372 13.60203745 8.07664638 7.56659642 16.36562163 1.19891034 3.56800097 15.75390781 1.80289740 6.32982316 14.85802301 6.27497725 5.27462380 17.75730923 3.91958256 6.03019107 18.54774580 0.98783580 1.10045792 2.51593393 1.92887440 2.91051876 1.70251106 0.91756171 5.97299951 2.56969952 2.02937683 7.68825776 1.66312093 5.75480323 0.82635780 2.53414450 6.69750247 2.58163149 1.68004087 5.75743722 5.69561692 2.54051706 6.75098621 7.43171145 1.66418759 5.98691800 2.19249889 13.08242251 0.75222603 0.12784587 14.49843905 7.51481364 8.35319827 16.27922339 1.46093861 2.62652513 15.80243778 1.31407339 5.94225072 15.60434198 7.25053414 5.26425088 17.74304271 4.87717306 6.15313652 18.72431132 3.82628031 6.42661407 17.65023442 -------------------------------------------------------------------------------------------------------- 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 426161. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12095. 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 1354 Maximum index for augmentation-charges 1352 (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) : 0.4237022E+04 (-0.2386622E+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 = 46208.86158252 -Hartree energ DENC = -76313.77849826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.11875265 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00960654 eigenvalues EBANDS = -1931.23033329 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4237.02181350 eV energy without entropy = 4237.03142003 energy(sigma->0) = 4237.02501567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4665881E+04 (-0.4569003E+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 = 46208.86158252 -Hartree energ DENC = -76313.77849826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.11875265 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01849966 eigenvalues EBANDS = -6597.13895033 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.85869735 eV energy without entropy = -428.87719701 energy(sigma->0) = -428.86486390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5140007E+03 (-0.5117721E+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 = 46208.86158252 -Hartree energ DENC = -76313.77849826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.11875265 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01172443 eigenvalues EBANDS = -7111.13286073 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.85938298 eV energy without entropy = -942.87110741 energy(sigma->0) = -942.86329112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1231693E+02 (-0.1227059E+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 = 46208.86158252 -Hartree energ DENC = -76313.77849826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.11875265 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01170991 eigenvalues EBANDS = -7123.44977160 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.17630837 eV energy without entropy = -955.18801828 energy(sigma->0) = -955.18021167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4048084E+00 (-0.4042547E+00) number of electron 559.9999873 magnetization augmentation part 51.8804583 magnetization Broyden mixing: rms(total) = 0.81226E+01 rms(broyden)= 0.81170E+01 rms(prec ) = 0.84341E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -76313.77849826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.11875265 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01170483 eigenvalues EBANDS = -7123.85457492 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.58111676 eV energy without entropy = -955.59282159 energy(sigma->0) = -955.58501837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1079863E+03 (-0.4703108E+02) number of electron 559.9999901 magnetization augmentation part 42.2406621 magnetization Broyden mixing: rms(total) = 0.37620E+01 rms(broyden)= 0.37597E+01 rms(prec ) = 0.37947E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1349 1.1349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -77617.17098093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1800.00563922 PAW double counting = 45904.42078654 -45507.76925601 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5772.67140334 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.59486516 eV energy without entropy = -847.60646100 energy(sigma->0) = -847.59873044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4548704E+00 (-0.1441634E+01) number of electron 559.9999902 magnetization augmentation part 41.5609668 magnetization Broyden mixing: rms(total) = 0.14607E+01 rms(broyden)= 0.14605E+01 rms(prec ) = 0.14887E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 1.2786 1.2786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -77825.34842869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.14792608 PAW double counting = 65561.83850359 -65164.85303689 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5575.51530826 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13999481 eV energy without entropy = -847.15159064 energy(sigma->0) = -847.14386009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3332785E+00 (-0.9632438E-01) number of electron 559.9999901 magnetization augmentation part 41.7736395 magnetization Broyden mixing: rms(total) = 0.59325E+00 rms(broyden)= 0.59323E+00 rms(prec ) = 0.61054E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5566 1.0860 1.0860 2.4978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -77922.42168820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.10322802 PAW double counting = 75583.78416474 -75186.85332476 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5482.00944542 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80671627 eV energy without entropy = -846.81831210 energy(sigma->0) = -846.81058154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4867864E-01 (-0.4064083E-01) number of electron 559.9999902 magnetization augmentation part 41.6988168 magnetization Broyden mixing: rms(total) = 0.85362E-01 rms(broyden)= 0.85316E-01 rms(prec ) = 0.96128E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5004 2.5217 1.0373 1.0373 1.4055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -78046.90823521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.99771522 PAW double counting = 83410.41239956 -83014.04985724 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5362.80040931 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.75803763 eV energy without entropy = -846.76963346 energy(sigma->0) = -846.76190291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5383757E-02 (-0.7333467E-02) number of electron 559.9999902 magnetization augmentation part 41.6552454 magnetization Broyden mixing: rms(total) = 0.59648E-01 rms(broyden)= 0.59617E-01 rms(prec ) = 0.67936E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 2.5549 1.6475 1.0251 1.0251 0.6469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -78070.74968650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.56350444 PAW double counting = 82991.82566869 -82595.42671223 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5339.56654514 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.76342139 eV energy without entropy = -846.77501722 energy(sigma->0) = -846.76728667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.7307830E-03 (-0.6631839E-03) number of electron 559.9999902 magnetization augmentation part 41.6690762 magnetization Broyden mixing: rms(total) = 0.34258E-01 rms(broyden)= 0.34255E-01 rms(prec ) = 0.43180E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4711 2.5035 2.2269 1.0353 1.0353 1.0128 1.0128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -78081.45806821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66439487 PAW double counting = 82786.41699629 -82389.93733217 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5329.03903073 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.76269060 eV energy without entropy = -846.77428644 energy(sigma->0) = -846.76655588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.3906248E-03 (-0.7181172E-03) number of electron 559.9999902 magnetization augmentation part 41.6691022 magnetization Broyden mixing: rms(total) = 0.11953E-01 rms(broyden)= 0.11941E-01 rms(prec ) = 0.21174E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4967 2.9284 2.5227 1.1442 1.1442 0.9048 0.9163 0.9163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -78099.10664602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81058289 PAW double counting = 82458.83030501 -82062.28430124 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5311.60337123 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.76308123 eV energy without entropy = -846.77467706 energy(sigma->0) = -846.76694651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.2828793E-02 (-0.4414806E-03) number of electron 559.9999902 magnetization augmentation part 41.6745783 magnetization Broyden mixing: rms(total) = 0.13765E-01 rms(broyden)= 0.13759E-01 rms(prec ) = 0.17973E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5016 3.1269 2.5433 1.1399 1.1399 1.1424 1.1424 0.8892 0.8892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -78112.12314481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88118276 PAW double counting = 82356.03317503 -81959.43663516 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5298.71083720 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.76591002 eV energy without entropy = -846.77750586 energy(sigma->0) = -846.76977530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.3911090E-02 (-0.3097370E-03) number of electron 559.9999902 magnetization augmentation part 41.6741373 magnetization Broyden mixing: rms(total) = 0.97328E-02 rms(broyden)= 0.97241E-02 rms(prec ) = 0.12606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5853 3.4470 2.4429 2.1574 1.1325 1.1325 1.0210 0.9279 1.0030 1.0030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -78119.91225180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90951028 PAW double counting = 82401.77272032 -82005.17379945 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5290.95634982 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.76982111 eV energy without entropy = -846.78141695 energy(sigma->0) = -846.77368639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4638625E-02 (-0.1182489E-03) number of electron 559.9999902 magnetization augmentation part 41.6720574 magnetization Broyden mixing: rms(total) = 0.35933E-02 rms(broyden)= 0.35873E-02 rms(prec ) = 0.55445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7032 4.7735 2.7498 2.4891 1.0812 1.0812 1.0765 1.0765 0.9063 0.9063 0.8918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -78128.58717066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94532108 PAW double counting = 82502.40744044 -82105.81657527 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5282.31382468 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77445974 eV energy without entropy = -846.78605557 energy(sigma->0) = -846.77832502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2260126E-02 (-0.4403745E-04) number of electron 559.9999902 magnetization augmentation part 41.6706286 magnetization Broyden mixing: rms(total) = 0.37376E-02 rms(broyden)= 0.37363E-02 rms(prec ) = 0.44560E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7155 5.3127 2.8077 2.4829 1.0219 1.0219 1.0443 1.0443 1.1433 1.1433 0.9239 0.9239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -78133.18114925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.95256871 PAW double counting = 82519.75006186 -82123.16320381 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.72534672 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77671986 eV energy without entropy = -846.78831570 energy(sigma->0) = -846.78058514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1161748E-02 (-0.2183089E-04) number of electron 559.9999902 magnetization augmentation part 41.6707214 magnetization Broyden mixing: rms(total) = 0.25240E-02 rms(broyden)= 0.25222E-02 rms(prec ) = 0.30089E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7233 5.6519 2.8082 2.4555 1.3141 1.3141 1.0022 1.0022 1.2961 1.0549 1.0549 0.8626 0.8626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -78134.49072730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94794965 PAW double counting = 82505.05107270 -82108.46513401 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.41139200 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77788161 eV energy without entropy = -846.78947745 energy(sigma->0) = -846.78174689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2391 total energy-change (2. order) :-0.7480447E-03 (-0.2944742E-05) number of electron 559.9999902 magnetization augmentation part 41.6709942 magnetization Broyden mixing: rms(total) = 0.13576E-02 rms(broyden)= 0.13573E-02 rms(prec ) = 0.17408E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8699 6.8567 3.2056 2.5238 2.5112 0.9727 0.9727 1.1915 1.1915 1.0409 1.0409 0.8963 0.9524 0.9524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -78135.20878453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94421455 PAW double counting = 82493.07024815 -82096.48485338 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5275.68980380 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77862966 eV energy without entropy = -846.79022549 energy(sigma->0) = -846.78249494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.5785753E-03 (-0.4003820E-05) number of electron 559.9999902 magnetization augmentation part 41.6713295 magnetization Broyden mixing: rms(total) = 0.73391E-03 rms(broyden)= 0.73326E-03 rms(prec ) = 0.88421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8626 7.1107 3.4449 2.6028 2.4854 0.9948 0.9948 1.2477 1.2477 1.0208 1.0208 0.8699 0.8699 1.0827 1.0827 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -78135.96895832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94187156 PAW double counting = 82486.88122240 -82090.29665531 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.92703790 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77920823 eV energy without entropy = -846.79080407 energy(sigma->0) = -846.78307351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.1064211E-03 (-0.3146406E-05) number of electron 559.9999902 magnetization augmentation part 41.6710392 magnetization Broyden mixing: rms(total) = 0.66647E-03 rms(broyden)= 0.66536E-03 rms(prec ) = 0.74166E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8211 7.3383 3.5883 2.7944 2.4782 1.2882 1.2882 0.9898 0.9898 1.1560 1.0862 0.9294 0.9294 0.9537 0.8493 0.6580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -78136.11477668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94462036 PAW double counting = 82488.67718067 -82092.09265694 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.78403142 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77931465 eV energy without entropy = -846.79091049 energy(sigma->0) = -846.78317993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3967958E-04 (-0.3377061E-06) number of electron 559.9999902 magnetization augmentation part 41.6711740 magnetization Broyden mixing: rms(total) = 0.60566E-03 rms(broyden)= 0.60562E-03 rms(prec ) = 0.65199E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8352 7.4510 3.7963 2.8134 2.4564 1.7541 1.2276 1.2276 0.9730 0.9730 1.0591 1.0591 0.8711 0.8828 0.8828 0.9675 0.9675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -78136.16369756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94457783 PAW double counting = 82488.07381318 -82091.48818817 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.73620897 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77935433 eV energy without entropy = -846.79095017 energy(sigma->0) = -846.78321961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2171302E-04 (-0.2154986E-06) number of electron 559.9999902 magnetization augmentation part 41.6712254 magnetization Broyden mixing: rms(total) = 0.28563E-03 rms(broyden)= 0.28553E-03 rms(prec ) = 0.31685E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9117 7.8994 4.7398 2.9407 2.4992 2.2296 0.9952 0.9952 1.2470 1.2470 1.0138 1.0138 1.0366 1.0366 0.8552 0.8552 0.9471 0.9471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -78136.20334914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94501357 PAW double counting = 82490.29548825 -82093.70921850 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.69765958 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77937605 eV energy without entropy = -846.79097188 energy(sigma->0) = -846.78324132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.7293558E-05 (-0.1706023E-06) number of electron 559.9999902 magnetization augmentation part 41.6712254 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46208.86158252 -Hartree energ DENC = -78136.25339232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.94560604 PAW double counting = 82490.71554393 -82094.12902512 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.64846523 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77938334 eV energy without entropy = -846.79097918 energy(sigma->0) = -846.78324862 -------------------------------------------------------------------------------------------------------- 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 -90.3193 2 -90.3028 3 -90.2459 4 -89.9525 5 -90.0576 6 -90.2207 7 -90.4150 8 -90.1758 9 -90.2407 10 -90.1770 11 -89.9281 12 -90.4499 13 -90.2093 14 -90.3400 15 -90.4596 16 -90.2845 17 -91.2122 18 -89.9664 19 -90.3998 20 -90.1922 21 -90.4811 22 -90.2409 23 -90.1710 24 -90.6587 25 -89.9488 26 -90.5932 27 -90.1873 28 -91.2120 29 -90.7762 30 -90.6594 31 -90.5411 32 -75.4435 33 -76.3509 34 -76.1527 35 -76.0172 36 -76.4530 37 -76.1188 38 -76.1431 39 -75.9082 40 -76.0603 41 -76.2506 42 -76.0689 43 -75.6970 44 -76.2005 45 -76.3166 46 -76.2037 47 -76.7636 48 -75.4678 49 -75.9785 50 -76.1027 51 -76.1549 52 -76.4254 53 -76.1861 54 -76.1612 55 -76.2182 56 -76.0500 57 -76.3505 58 -76.0509 59 -76.3552 60 -76.1174 61 -76.0691 62 -76.5170 63 -75.4737 64 -76.5187 65 -76.1351 66 -76.9467 67 -76.5056 68 -76.4304 69 -76.1166 70 -76.6290 71 -76.0713 72 -76.3695 73 -76.0553 74 -76.5383 75 -76.2765 76 -76.7975 77 -76.2929 78 -76.3834 79 -75.4930 80 -76.1066 81 -76.0887 82 -76.5220 83 -76.4918 84 -76.2447 85 -76.1619 86 -76.9743 87 -76.0490 88 -76.5344 89 -76.0397 90 -76.4985 91 -76.1778 92 -76.1851 93 -76.1882 94 -76.3127 95 -76.5359 96 -76.5787 97 -76.3632 98 -76.3605 99 -75.9810 100 -76.2705 101 -74.7637 102 -38.9302 103 -40.6611 104 -38.9643 105 -40.6222 106 -38.9442 107 -40.7090 108 -38.9692 109 -40.6943 110 -40.4914 111 -40.3151 112 -40.6386 113 -40.2508 114 -40.0793 115 -40.4581 116 -38.6742 117 -38.7137 E-fermi : -1.2628 XC(G=0): -6.1380 alpha+bet : -5.8974 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -22.4520 2.00000 2 -21.8755 2.00000 3 -21.8643 2.00000 4 -21.7325 2.00000 5 -21.6368 2.00000 6 -21.6146 2.00000 7 -21.5623 2.00000 8 -21.4824 2.00000 9 -21.4476 2.00000 10 -21.4127 2.00000 11 -21.3897 2.00000 12 -21.3599 2.00000 13 -21.3070 2.00000 14 -21.2216 2.00000 15 -21.1287 2.00000 16 -21.1070 2.00000 17 -21.0899 2.00000 18 -21.0732 2.00000 19 -21.0254 2.00000 20 -21.0178 2.00000 21 -20.9592 2.00000 22 -20.8827 2.00000 23 -20.8792 2.00000 24 -20.7858 2.00000 25 -20.7763 2.00000 26 -20.7145 2.00000 27 -20.6325 2.00000 28 -20.5777 2.00000 29 -20.5436 2.00000 30 -20.5071 2.00000 31 -20.4206 2.00000 32 -20.4072 2.00000 33 -20.3850 2.00000 34 -20.3474 2.00000 35 -20.3368 2.00000 36 -20.3335 2.00000 37 -20.3068 2.00000 38 -20.2517 2.00000 39 -20.1827 2.00000 40 -20.1551 2.00000 41 -20.1527 2.00000 42 -20.1372 2.00000 43 -20.1217 2.00000 44 -20.0820 2.00000 45 -20.0578 2.00000 46 -20.0086 2.00000 47 -20.0070 2.00000 48 -19.9763 2.00000 49 -19.9584 2.00000 50 -19.9418 2.00000 51 -19.9022 2.00000 52 -19.8850 2.00000 53 -19.8802 2.00000 54 -19.8601 2.00000 55 -19.8515 2.00000 56 -19.8155 2.00000 57 -19.8075 2.00000 58 -19.7829 2.00000 59 -19.7644 2.00000 60 -19.7384 2.00000 61 -19.7311 2.00000 62 -19.6961 2.00000 63 -19.6870 2.00000 64 -19.6816 2.00000 65 -19.6618 2.00000 66 -19.6549 2.00000 67 -19.5784 2.00000 68 -19.5492 2.00000 69 -19.5030 2.00000 70 -19.3749 2.00000 71 -11.7226 2.00000 72 -11.2924 2.00000 73 -11.1672 2.00000 74 -10.9682 2.00000 75 -10.9409 2.00000 76 -10.9091 2.00000 77 -10.8674 2.00000 78 -10.7807 2.00000 79 -10.7732 2.00000 80 -10.7356 2.00000 81 -10.4994 2.00000 82 -10.1048 2.00000 83 -10.0083 2.00000 84 -9.9749 2.00000 85 -9.9735 2.00000 86 -9.9409 2.00000 87 -9.9371 2.00000 88 -9.8766 2.00000 89 -9.8634 2.00000 90 -9.7044 2.00000 91 -9.6571 2.00000 92 -9.4840 2.00000 93 -9.1339 2.00000 94 -9.0678 2.00000 95 -8.9603 2.00000 96 -8.9318 2.00000 97 -8.8682 2.00000 98 -8.8331 2.00000 99 -8.7834 2.00000 100 -8.7409 2.00000 101 -8.7262 2.00000 102 -8.6046 2.00000 103 -8.5979 2.00000 104 -8.5258 2.00000 105 -8.4643 2.00000 106 -8.3737 2.00000 107 -8.3296 2.00000 108 -8.2453 2.00000 109 -8.1373 2.00000 110 -8.1210 2.00000 111 -8.1156 2.00000 112 -8.0438 2.00000 113 -8.0252 2.00000 114 -7.9971 2.00000 115 -7.9795 2.00000 116 -7.9585 2.00000 117 -7.9447 2.00000 118 -7.9081 2.00000 119 -7.8950 2.00000 120 -7.8889 2.00000 121 -7.8717 2.00000 122 -7.8319 2.00000 123 -7.8180 2.00000 124 -7.7771 2.00000 125 -7.7326 2.00000 126 -7.6980 2.00000 127 -7.6820 2.00000 128 -7.6397 2.00000 129 -7.6025 2.00000 130 -7.5489 2.00000 131 -7.5451 2.00000 132 -7.4999 2.00000 133 -7.4831 2.00000 134 -7.4725 2.00000 135 -7.4243 2.00000 136 -7.3631 2.00000 137 -7.2798 2.00000 138 -7.2274 2.00000 139 -7.1994 2.00000 140 -7.0960 2.00000 141 -6.9516 2.00000 142 -6.6669 2.00000 143 -6.2671 2.00000 144 -6.0143 2.00000 145 -5.9344 2.00000 146 -5.8152 2.00000 147 -5.7537 2.00000 148 -5.7371 2.00000 149 -5.6836 2.00000 150 -5.6707 2.00000 151 -5.6304 2.00000 152 -5.6177 2.00000 153 -5.5620 2.00000 154 -5.5217 2.00000 155 -5.5017 2.00000 156 -5.4657 2.00000 157 -5.4546 2.00000 158 -5.4443 2.00000 159 -5.3958 2.00000 160 -5.3930 2.00000 161 -5.3728 2.00000 162 -5.3568 2.00000 163 -5.3461 2.00000 164 -5.3072 2.00000 165 -5.2438 2.00000 166 -5.2386 2.00000 167 -5.2112 2.00000 168 -5.1610 2.00000 169 -5.0988 2.00000 170 -5.0683 2.00000 171 -5.0457 2.00000 172 -5.0347 2.00000 173 -5.0185 2.00000 174 -5.0017 2.00000 175 -4.9650 2.00000 176 -4.9383 2.00000 177 -4.9163 2.00000 178 -4.9000 2.00000 179 -4.8667 2.00000 180 -4.8498 2.00000 181 -4.8319 2.00000 182 -4.8159 2.00000 183 -4.7955 2.00000 184 -4.7854 2.00000 185 -4.7388 2.00000 186 -4.7268 2.00000 187 -4.7057 2.00000 188 -4.7011 2.00000 189 -4.6855 2.00000 190 -4.6593 2.00000 191 -4.6268 2.00000 192 -4.6060 2.00000 193 -4.5844 2.00000 194 -4.5740 2.00000 195 -4.5327 2.00000 196 -4.5127 2.00000 197 -4.4962 2.00000 198 -4.4574 2.00000 199 -4.4281 2.00000 200 -4.4203 2.00000 201 -4.3952 2.00000 202 -4.3824 2.00000 203 -4.3568 2.00000 204 -4.3271 2.00000 205 -4.3165 2.00000 206 -4.2913 2.00000 207 -4.2776 2.00000 208 -4.2420 2.00000 209 -4.2359 2.00000 210 -4.2073 2.00000 211 -4.1768 2.00000 212 -4.1489 2.00000 213 -4.1256 2.00000 214 -4.0975 2.00000 215 -4.0634 2.00000 216 -4.0358 2.00000 217 -4.0211 2.00000 218 -3.9758 2.00000 219 -3.9575 2.00000 220 -3.9362 2.00000 221 -3.9108 2.00000 222 -3.9003 2.00000 223 -3.8638 2.00000 224 -3.8426 2.00000 225 -3.8285 2.00000 226 -3.8232 2.00000 227 -3.7986 2.00000 228 -3.7763 2.00000 229 -3.7442 2.00000 230 -3.7355 2.00000 231 -3.7144 2.00000 232 -3.6968 2.00000 233 -3.6591 2.00000 234 -3.6489 2.00000 235 -3.6140 2.00000 236 -3.6016 2.00000 237 -3.5670 2.00000 238 -3.5512 2.00000 239 -3.5237 2.00000 240 -3.4995 2.00000 241 -3.4747 2.00000 242 -3.4548 2.00000 243 -3.4149 2.00000 244 -3.4117 2.00000 245 -3.3864 2.00000 246 -3.3634 2.00000 247 -3.3415 2.00000 248 -3.3387 2.00000 249 -3.3140 2.00000 250 -3.2950 2.00000 251 -3.2677 2.00000 252 -3.2458 2.00000 253 -3.2257 2.00000 254 -3.2032 2.00000 255 -3.1801 2.00000 256 -3.1395 2.00000 257 -3.1341 2.00000 258 -3.1222 2.00000 259 -3.0873 2.00000 260 -3.0814 2.00000 261 -3.0580 2.00000 262 -3.0346 2.00000 263 -3.0275 2.00000 264 -3.0073 2.00000 265 -2.9830 2.00000 266 -2.9664 2.00000 267 -2.9382 2.00000 268 -2.9151 2.00000 269 -2.8698 2.00000 270 -2.8413 2.00000 271 -2.8053 2.00000 272 -2.7380 2.00000 273 -2.7012 2.00000 274 -2.6783 2.00000 275 -2.6531 2.00000 276 -2.5623 2.00000 277 -2.5026 2.00000 278 -2.4626 2.00000 279 -2.4268 2.00000 280 -1.4309 1.99956 281 2.5366 -0.00000 282 3.1318 -0.00000 283 3.6341 -0.00000 284 4.0436 -0.00000 285 4.3697 0.00000 286 4.4608 0.00000 287 4.4940 0.00000 288 4.5359 0.00000 289 4.6331 0.00000 290 4.8521 0.00000 291 4.8860 0.00000 292 5.1150 0.00000 293 5.1588 0.00000 294 5.1874 0.00000 295 5.2335 0.00000 296 5.2899 0.00000 297 5.3670 0.00000 298 5.3894 0.00000 299 5.4633 0.00000 300 5.5138 0.00000 301 5.6209 0.00000 302 5.6565 0.00000 303 5.6609 0.00000 304 5.7665 0.00000 305 5.8594 0.00000 306 5.8935 0.00000 307 5.9952 0.00000 308 6.0102 0.00000 309 6.0873 0.00000 310 6.0888 0.00000 311 6.2063 0.00000 312 6.2201 0.00000 313 6.2331 0.00000 314 6.2672 0.00000 315 6.3289 0.00000 316 6.3414 0.00000 317 6.3670 0.00000 318 6.4168 0.00000 319 6.4358 0.00000 320 6.4937 0.00000 321 6.5373 0.00000 322 6.5722 0.00000 323 6.5976 0.00000 324 6.6343 0.00000 325 6.6358 0.00000 326 6.6564 0.00000 327 6.6930 0.00000 328 6.7600 0.00000 329 6.7684 0.00000 330 6.7950 0.00000 331 6.8154 0.00000 332 6.8390 0.00000 333 6.8744 0.00000 334 6.8851 0.00000 335 6.9076 0.00000 336 6.9359 0.00000 337 6.9916 0.00000 338 7.0218 0.00000 339 7.0572 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -22.4351 2.00000 2 -21.9446 2.00000 3 -21.8023 2.00000 4 -21.7016 2.00000 5 -21.6859 2.00000 6 -21.5983 2.00000 7 -21.5523 2.00000 8 -21.5037 2.00000 9 -21.4320 2.00000 10 -21.3781 2.00000 11 -21.3369 2.00000 12 -21.3122 2.00000 13 -21.2926 2.00000 14 -21.2902 2.00000 15 -21.2633 2.00000 16 -21.2343 2.00000 17 -21.1953 2.00000 18 -21.1674 2.00000 19 -20.9658 2.00000 20 -20.9602 2.00000 21 -20.8475 2.00000 22 -20.8290 2.00000 23 -20.7929 2.00000 24 -20.7854 2.00000 25 -20.6971 2.00000 26 -20.6792 2.00000 27 -20.6481 2.00000 28 -20.6072 2.00000 29 -20.5848 2.00000 30 -20.5145 2.00000 31 -20.4554 2.00000 32 -20.4209 2.00000 33 -20.3810 2.00000 34 -20.3520 2.00000 35 -20.3085 2.00000 36 -20.2769 2.00000 37 -20.2420 2.00000 38 -20.2330 2.00000 39 -20.2056 2.00000 40 -20.1992 2.00000 41 -20.1563 2.00000 42 -20.1255 2.00000 43 -20.0809 2.00000 44 -20.0582 2.00000 45 -20.0272 2.00000 46 -20.0211 2.00000 47 -20.0114 2.00000 48 -19.9856 2.00000 49 -19.9743 2.00000 50 -19.9595 2.00000 51 -19.9186 2.00000 52 -19.8921 2.00000 53 -19.8820 2.00000 54 -19.8705 2.00000 55 -19.8521 2.00000 56 -19.8225 2.00000 57 -19.8149 2.00000 58 -19.7740 2.00000 59 -19.7625 2.00000 60 -19.7493 2.00000 61 -19.7374 2.00000 62 -19.7304 2.00000 63 -19.7265 2.00000 64 -19.6874 2.00000 65 -19.6697 2.00000 66 -19.6505 2.00000 67 -19.5691 2.00000 68 -19.5482 2.00000 69 -19.5025 2.00000 70 -19.3753 2.00000 71 -11.5112 2.00000 72 -11.3845 2.00000 73 -11.2105 2.00000 74 -11.0686 2.00000 75 -10.9850 2.00000 76 -10.8902 2.00000 77 -10.7028 2.00000 78 -10.6504 2.00000 79 -10.6024 2.00000 80 -10.5835 2.00000 81 -10.5586 2.00000 82 -10.5145 2.00000 83 -10.4316 2.00000 84 -10.3505 2.00000 85 -10.0292 2.00000 86 -9.9463 2.00000 87 -9.8769 2.00000 88 -9.7677 2.00000 89 -9.5880 2.00000 90 -9.3220 2.00000 91 -9.2761 2.00000 92 -9.2216 2.00000 93 -9.1898 2.00000 94 -9.1670 2.00000 95 -9.1263 2.00000 96 -9.1067 2.00000 97 -9.0727 2.00000 98 -8.9521 2.00000 99 -8.7809 2.00000 100 -8.7418 2.00000 101 -8.7197 2.00000 102 -8.6727 2.00000 103 -8.6031 2.00000 104 -8.5464 2.00000 105 -8.4773 2.00000 106 -8.3589 2.00000 107 -8.2599 2.00000 108 -8.2471 2.00000 109 -8.1472 2.00000 110 -8.0973 2.00000 111 -8.0406 2.00000 112 -8.0324 2.00000 113 -8.0300 2.00000 114 -8.0104 2.00000 115 -7.9847 2.00000 116 -7.9613 2.00000 117 -7.9160 2.00000 118 -7.9114 2.00000 119 -7.8753 2.00000 120 -7.8661 2.00000 121 -7.8322 2.00000 122 -7.8064 2.00000 123 -7.7744 2.00000 124 -7.7444 2.00000 125 -7.7286 2.00000 126 -7.7132 2.00000 127 -7.6987 2.00000 128 -7.6624 2.00000 129 -7.6397 2.00000 130 -7.5647 2.00000 131 -7.5569 2.00000 132 -7.5357 2.00000 133 -7.5030 2.00000 134 -7.4588 2.00000 135 -7.4330 2.00000 136 -7.4130 2.00000 137 -7.3353 2.00000 138 -7.2258 2.00000 139 -7.1489 2.00000 140 -7.0897 2.00000 141 -6.9391 2.00000 142 -6.7103 2.00000 143 -6.1899 2.00000 144 -6.0297 2.00000 145 -5.9295 2.00000 146 -5.8377 2.00000 147 -5.7680 2.00000 148 -5.7279 2.00000 149 -5.7044 2.00000 150 -5.6755 2.00000 151 -5.6494 2.00000 152 -5.6156 2.00000 153 -5.5635 2.00000 154 -5.5376 2.00000 155 -5.5107 2.00000 156 -5.4578 2.00000 157 -5.4073 2.00000 158 -5.3844 2.00000 159 -5.3574 2.00000 160 -5.3517 2.00000 161 -5.3316 2.00000 162 -5.3136 2.00000 163 -5.2902 2.00000 164 -5.2497 2.00000 165 -5.2436 2.00000 166 -5.2040 2.00000 167 -5.1911 2.00000 168 -5.1670 2.00000 169 -5.1372 2.00000 170 -5.1239 2.00000 171 -5.1056 2.00000 172 -5.0737 2.00000 173 -5.0499 2.00000 174 -5.0365 2.00000 175 -5.0086 2.00000 176 -4.9896 2.00000 177 -4.9733 2.00000 178 -4.9546 2.00000 179 -4.9137 2.00000 180 -4.8720 2.00000 181 -4.8396 2.00000 182 -4.8222 2.00000 183 -4.7963 2.00000 184 -4.7630 2.00000 185 -4.7501 2.00000 186 -4.7336 2.00000 187 -4.6890 2.00000 188 -4.6808 2.00000 189 -4.6492 2.00000 190 -4.6224 2.00000 191 -4.6038 2.00000 192 -4.5799 2.00000 193 -4.5342 2.00000 194 -4.5244 2.00000 195 -4.5105 2.00000 196 -4.4887 2.00000 197 -4.4667 2.00000 198 -4.4628 2.00000 199 -4.4434 2.00000 200 -4.4143 2.00000 201 -4.3835 2.00000 202 -4.3575 2.00000 203 -4.3418 2.00000 204 -4.3213 2.00000 205 -4.2962 2.00000 206 -4.2847 2.00000 207 -4.2593 2.00000 208 -4.2323 2.00000 209 -4.2244 2.00000 210 -4.2107 2.00000 211 -4.1554 2.00000 212 -4.1476 2.00000 213 -4.1267 2.00000 214 -4.1030 2.00000 215 -4.0717 2.00000 216 -4.0637 2.00000 217 -4.0600 2.00000 218 -4.0427 2.00000 219 -3.9627 2.00000 220 -3.9374 2.00000 221 -3.9134 2.00000 222 -3.8747 2.00000 223 -3.8634 2.00000 224 -3.8539 2.00000 225 -3.8329 2.00000 226 -3.8237 2.00000 227 -3.8124 2.00000 228 -3.8008 2.00000 229 -3.7835 2.00000 230 -3.7366 2.00000 231 -3.7259 2.00000 232 -3.7054 2.00000 233 -3.6787 2.00000 234 -3.6607 2.00000 235 -3.6529 2.00000 236 -3.6134 2.00000 237 -3.5981 2.00000 238 -3.5693 2.00000 239 -3.5435 2.00000 240 -3.5011 2.00000 241 -3.4887 2.00000 242 -3.4244 2.00000 243 -3.4077 2.00000 244 -3.3835 2.00000 245 -3.3701 2.00000 246 -3.3598 2.00000 247 -3.3383 2.00000 248 -3.3229 2.00000 249 -3.2999 2.00000 250 -3.2898 2.00000 251 -3.2760 2.00000 252 -3.2463 2.00000 253 -3.1912 2.00000 254 -3.1903 2.00000 255 -3.1635 2.00000 256 -3.1360 2.00000 257 -3.1148 2.00000 258 -3.1052 2.00000 259 -3.0796 2.00000 260 -3.0716 2.00000 261 -3.0616 2.00000 262 -3.0374 2.00000 263 -3.0212 2.00000 264 -2.9942 2.00000 265 -2.9853 2.00000 266 -2.9754 2.00000 267 -2.9283 2.00000 268 -2.9111 2.00000 269 -2.8806 2.00000 270 -2.8734 2.00000 271 -2.8025 2.00000 272 -2.7709 2.00000 273 -2.7092 2.00000 274 -2.6503 2.00000 275 -2.6333 2.00000 276 -2.5849 2.00000 277 -2.5159 2.00000 278 -2.4695 2.00000 279 -2.4667 2.00000 280 -1.4310 1.99980 281 2.8102 -0.00000 282 3.5727 -0.00000 283 3.6595 -0.00000 284 3.7370 -0.00000 285 3.9968 -0.00000 286 4.1875 0.00000 287 4.3745 0.00000 288 4.7286 0.00000 289 4.7528 0.00000 290 4.7594 0.00000 291 4.8218 0.00000 292 4.8980 0.00000 293 4.9419 0.00000 294 5.1343 0.00000 295 5.1838 0.00000 296 5.2645 0.00000 297 5.3956 0.00000 298 5.4591 0.00000 299 5.5443 0.00000 300 5.6303 0.00000 301 5.6745 0.00000 302 5.7450 0.00000 303 5.7731 0.00000 304 5.8098 0.00000 305 5.8538 0.00000 306 5.9429 0.00000 307 5.9954 0.00000 308 6.0368 0.00000 309 6.0795 0.00000 310 6.1327 0.00000 311 6.1440 0.00000 312 6.1738 0.00000 313 6.2632 0.00000 314 6.3020 0.00000 315 6.3367 0.00000 316 6.3670 0.00000 317 6.4104 0.00000 318 6.4373 0.00000 319 6.5093 0.00000 320 6.5330 0.00000 321 6.5464 0.00000 322 6.5887 0.00000 323 6.6321 0.00000 324 6.6540 0.00000 325 6.6788 0.00000 326 6.7049 0.00000 327 6.7375 0.00000 328 6.7662 0.00000 329 6.7822 0.00000 330 6.8037 0.00000 331 6.8268 0.00000 332 6.8496 0.00000 333 6.8672 0.00000 334 6.9018 0.00000 335 6.9253 0.00000 336 6.9477 0.00000 337 6.9488 0.00000 338 6.9826 0.00000 339 7.0424 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -22.4400 2.00000 2 -21.8872 2.00000 3 -21.8206 2.00000 4 -21.7474 2.00000 5 -21.7115 2.00000 6 -21.5728 2.00000 7 -21.5476 2.00000 8 -21.4864 2.00000 9 -21.4441 2.00000 10 -21.3626 2.00000 11 -21.3582 2.00000 12 -21.3311 2.00000 13 -21.2908 2.00000 14 -21.2807 2.00000 15 -21.2573 2.00000 16 -21.2300 2.00000 17 -21.2096 2.00000 18 -21.0875 2.00000 19 -20.9913 2.00000 20 -20.9724 2.00000 21 -20.8874 2.00000 22 -20.8645 2.00000 23 -20.7930 2.00000 24 -20.7546 2.00000 25 -20.7109 2.00000 26 -20.6876 2.00000 27 -20.6312 2.00000 28 -20.5778 2.00000 29 -20.5743 2.00000 30 -20.5387 2.00000 31 -20.4731 2.00000 32 -20.4097 2.00000 33 -20.3950 2.00000 34 -20.3575 2.00000 35 -20.3236 2.00000 36 -20.2529 2.00000 37 -20.2365 2.00000 38 -20.2314 2.00000 39 -20.2158 2.00000 40 -20.2119 2.00000 41 -20.1578 2.00000 42 -20.1204 2.00000 43 -20.0841 2.00000 44 -20.0530 2.00000 45 -20.0340 2.00000 46 -20.0117 2.00000 47 -20.0026 2.00000 48 -19.9655 2.00000 49 -19.9407 2.00000 50 -19.9038 2.00000 51 -19.8951 2.00000 52 -19.8902 2.00000 53 -19.8860 2.00000 54 -19.8696 2.00000 55 -19.8512 2.00000 56 -19.8425 2.00000 57 -19.8275 2.00000 58 -19.7903 2.00000 59 -19.7767 2.00000 60 -19.7716 2.00000 61 -19.7580 2.00000 62 -19.7439 2.00000 63 -19.6877 2.00000 64 -19.6668 2.00000 65 -19.6495 2.00000 66 -19.6315 2.00000 67 -19.6193 2.00000 68 -19.5946 2.00000 69 -19.4911 2.00000 70 -19.3748 2.00000 71 -11.5417 2.00000 72 -11.4384 2.00000 73 -11.2147 2.00000 74 -11.0527 2.00000 75 -10.8795 2.00000 76 -10.8526 2.00000 77 -10.7501 2.00000 78 -10.6674 2.00000 79 -10.5977 2.00000 80 -10.5241 2.00000 81 -10.5185 2.00000 82 -10.4926 2.00000 83 -10.4577 2.00000 84 -10.4541 2.00000 85 -9.9653 2.00000 86 -9.9470 2.00000 87 -9.9206 2.00000 88 -9.8373 2.00000 89 -9.4355 2.00000 90 -9.3320 2.00000 91 -9.2946 2.00000 92 -9.2668 2.00000 93 -9.2134 2.00000 94 -9.1684 2.00000 95 -9.1293 2.00000 96 -9.1086 2.00000 97 -9.0864 2.00000 98 -8.8898 2.00000 99 -8.8517 2.00000 100 -8.6821 2.00000 101 -8.5981 2.00000 102 -8.5587 2.00000 103 -8.4683 2.00000 104 -8.4465 2.00000 105 -8.4278 2.00000 106 -8.3980 2.00000 107 -8.3718 2.00000 108 -8.3599 2.00000 109 -8.3106 2.00000 110 -8.2315 2.00000 111 -8.1616 2.00000 112 -8.1260 2.00000 113 -8.0623 2.00000 114 -8.0209 2.00000 115 -7.9847 2.00000 116 -7.9465 2.00000 117 -7.9235 2.00000 118 -7.8795 2.00000 119 -7.8535 2.00000 120 -7.8266 2.00000 121 -7.8153 2.00000 122 -7.7981 2.00000 123 -7.7707 2.00000 124 -7.7439 2.00000 125 -7.7273 2.00000 126 -7.7123 2.00000 127 -7.6836 2.00000 128 -7.6398 2.00000 129 -7.6103 2.00000 130 -7.6054 2.00000 131 -7.5815 2.00000 132 -7.5202 2.00000 133 -7.5069 2.00000 134 -7.4977 2.00000 135 -7.3869 2.00000 136 -7.3673 2.00000 137 -7.3558 2.00000 138 -7.2289 2.00000 139 -7.2062 2.00000 140 -7.0870 2.00000 141 -6.9626 2.00000 142 -6.6599 2.00000 143 -6.2201 2.00000 144 -6.0301 2.00000 145 -5.9589 2.00000 146 -5.8508 2.00000 147 -5.7573 2.00000 148 -5.6691 2.00000 149 -5.6465 2.00000 150 -5.6017 2.00000 151 -5.5950 2.00000 152 -5.5718 2.00000 153 -5.5531 2.00000 154 -5.5367 2.00000 155 -5.5060 2.00000 156 -5.4738 2.00000 157 -5.4567 2.00000 158 -5.4077 2.00000 159 -5.4011 2.00000 160 -5.3834 2.00000 161 -5.3487 2.00000 162 -5.3258 2.00000 163 -5.2975 2.00000 164 -5.2402 2.00000 165 -5.2032 2.00000 166 -5.1765 2.00000 167 -5.1675 2.00000 168 -5.1544 2.00000 169 -5.1293 2.00000 170 -5.0975 2.00000 171 -5.0787 2.00000 172 -5.0627 2.00000 173 -5.0359 2.00000 174 -5.0154 2.00000 175 -4.9826 2.00000 176 -4.9599 2.00000 177 -4.9347 2.00000 178 -4.9151 2.00000 179 -4.9018 2.00000 180 -4.8502 2.00000 181 -4.8369 2.00000 182 -4.8104 2.00000 183 -4.8016 2.00000 184 -4.7787 2.00000 185 -4.7661 2.00000 186 -4.7466 2.00000 187 -4.7272 2.00000 188 -4.6947 2.00000 189 -4.6833 2.00000 190 -4.6545 2.00000 191 -4.6353 2.00000 192 -4.6284 2.00000 193 -4.5936 2.00000 194 -4.5755 2.00000 195 -4.5496 2.00000 196 -4.5159 2.00000 197 -4.4865 2.00000 198 -4.4542 2.00000 199 -4.4425 2.00000 200 -4.4087 2.00000 201 -4.3745 2.00000 202 -4.3480 2.00000 203 -4.3303 2.00000 204 -4.3096 2.00000 205 -4.2844 2.00000 206 -4.2614 2.00000 207 -4.2325 2.00000 208 -4.2050 2.00000 209 -4.1984 2.00000 210 -4.1538 2.00000 211 -4.1394 2.00000 212 -4.1282 2.00000 213 -4.1226 2.00000 214 -4.0948 2.00000 215 -4.0697 2.00000 216 -4.0471 2.00000 217 -4.0293 2.00000 218 -4.0001 2.00000 219 -3.9930 2.00000 220 -3.9785 2.00000 221 -3.9748 2.00000 222 -3.9312 2.00000 223 -3.9216 2.00000 224 -3.9002 2.00000 225 -3.8836 2.00000 226 -3.8340 2.00000 227 -3.8033 2.00000 228 -3.7940 2.00000 229 -3.7406 2.00000 230 -3.7207 2.00000 231 -3.6979 2.00000 232 -3.6903 2.00000 233 -3.6871 2.00000 234 -3.6610 2.00000 235 -3.6097 2.00000 236 -3.5978 2.00000 237 -3.5936 2.00000 238 -3.5710 2.00000 239 -3.5071 2.00000 240 -3.4638 2.00000 241 -3.4446 2.00000 242 -3.4437 2.00000 243 -3.4290 2.00000 244 -3.4119 2.00000 245 -3.4020 2.00000 246 -3.3473 2.00000 247 -3.3216 2.00000 248 -3.3099 2.00000 249 -3.2810 2.00000 250 -3.2708 2.00000 251 -3.2538 2.00000 252 -3.2417 2.00000 253 -3.2246 2.00000 254 -3.2072 2.00000 255 -3.2032 2.00000 256 -3.1686 2.00000 257 -3.1346 2.00000 258 -3.1257 2.00000 259 -3.1115 2.00000 260 -3.1005 2.00000 261 -3.0683 2.00000 262 -3.0467 2.00000 263 -3.0239 2.00000 264 -2.9901 2.00000 265 -2.9634 2.00000 266 -2.9486 2.00000 267 -2.9245 2.00000 268 -2.9018 2.00000 269 -2.8949 2.00000 270 -2.8729 2.00000 271 -2.8520 2.00000 272 -2.7510 2.00000 273 -2.6797 2.00000 274 -2.6728 2.00000 275 -2.6225 2.00000 276 -2.6157 2.00000 277 -2.4923 2.00000 278 -2.4794 2.00000 279 -2.4495 2.00000 280 -1.4312 2.00025 281 3.0039 -0.00000 282 3.3062 -0.00000 283 3.6264 -0.00000 284 3.6621 -0.00000 285 4.0814 0.00000 286 4.0919 0.00000 287 4.4675 0.00000 288 4.6379 0.00000 289 4.7561 0.00000 290 4.7756 0.00000 291 4.8137 0.00000 292 4.8805 0.00000 293 5.0735 0.00000 294 5.2088 0.00000 295 5.2710 0.00000 296 5.3447 0.00000 297 5.3949 0.00000 298 5.5048 0.00000 299 5.5363 0.00000 300 5.5968 0.00000 301 5.6568 0.00000 302 5.6630 0.00000 303 5.7079 0.00000 304 5.7539 0.00000 305 5.8964 0.00000 306 5.9139 0.00000 307 5.9226 0.00000 308 5.9794 0.00000 309 6.0250 0.00000 310 6.0957 0.00000 311 6.1906 0.00000 312 6.2452 0.00000 313 6.2644 0.00000 314 6.2935 0.00000 315 6.3940 0.00000 316 6.4028 0.00000 317 6.4384 0.00000 318 6.4501 0.00000 319 6.4684 0.00000 320 6.5017 0.00000 321 6.5264 0.00000 322 6.5351 0.00000 323 6.6145 0.00000 324 6.6239 0.00000 325 6.6617 0.00000 326 6.6843 0.00000 327 6.7389 0.00000 328 6.7526 0.00000 329 6.7715 0.00000 330 6.7984 0.00000 331 6.8100 0.00000 332 6.8523 0.00000 333 6.8739 0.00000 334 6.9241 0.00000 335 6.9394 0.00000 336 6.9784 0.00000 337 7.0074 0.00000 338 7.0583 0.00000 339 7.0672 0.00000 k-point 4 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -22.4241 2.00000 2 -21.9173 2.00000 3 -21.7947 2.00000 4 -21.7270 2.00000 5 -21.6616 2.00000 6 -21.6292 2.00000 7 -21.5613 2.00000 8 -21.4963 2.00000 9 -21.4740 2.00000 10 -21.4393 2.00000 11 -21.3843 2.00000 12 -21.3580 2.00000 13 -21.2983 2.00000 14 -21.2753 2.00000 15 -21.2107 2.00000 16 -21.1769 2.00000 17 -21.1275 2.00000 18 -21.0865 2.00000 19 -21.0642 2.00000 20 -20.9478 2.00000 21 -20.9372 2.00000 22 -20.9051 2.00000 23 -20.8061 2.00000 24 -20.7592 2.00000 25 -20.7140 2.00000 26 -20.6639 2.00000 27 -20.6298 2.00000 28 -20.5473 2.00000 29 -20.5073 2.00000 30 -20.4729 2.00000 31 -20.4410 2.00000 32 -20.4024 2.00000 33 -20.3885 2.00000 34 -20.3756 2.00000 35 -20.3411 2.00000 36 -20.3060 2.00000 37 -20.2340 2.00000 38 -20.1922 2.00000 39 -20.1623 2.00000 40 -20.1189 2.00000 41 -20.1121 2.00000 42 -20.0970 2.00000 43 -20.0941 2.00000 44 -20.0713 2.00000 45 -20.0591 2.00000 46 -20.0272 2.00000 47 -20.0157 2.00000 48 -20.0057 2.00000 49 -19.9763 2.00000 50 -19.9367 2.00000 51 -19.9174 2.00000 52 -19.8932 2.00000 53 -19.8842 2.00000 54 -19.8737 2.00000 55 -19.8535 2.00000 56 -19.8398 2.00000 57 -19.8279 2.00000 58 -19.7954 2.00000 59 -19.7755 2.00000 60 -19.7597 2.00000 61 -19.7495 2.00000 62 -19.7431 2.00000 63 -19.7397 2.00000 64 -19.7243 2.00000 65 -19.6358 2.00000 66 -19.6207 2.00000 67 -19.6152 2.00000 68 -19.5925 2.00000 69 -19.4900 2.00000 70 -19.3752 2.00000 71 -11.3928 2.00000 72 -11.2167 2.00000 73 -11.1561 2.00000 74 -11.0950 2.00000 75 -11.0665 2.00000 76 -10.8868 2.00000 77 -10.8365 2.00000 78 -10.8174 2.00000 79 -10.7577 2.00000 80 -10.6894 2.00000 81 -10.5024 2.00000 82 -10.4173 2.00000 83 -10.3275 2.00000 84 -10.2808 2.00000 85 -10.0040 2.00000 86 -9.9796 2.00000 87 -9.8406 2.00000 88 -9.7218 2.00000 89 -9.5221 2.00000 90 -9.4664 2.00000 91 -9.4287 2.00000 92 -9.2690 2.00000 93 -9.2027 2.00000 94 -9.1211 2.00000 95 -9.0976 2.00000 96 -8.9763 2.00000 97 -8.9057 2.00000 98 -8.8058 2.00000 99 -8.7908 2.00000 100 -8.7659 2.00000 101 -8.7085 2.00000 102 -8.6578 2.00000 103 -8.6171 2.00000 104 -8.4645 2.00000 105 -8.4491 2.00000 106 -8.4284 2.00000 107 -8.3571 2.00000 108 -8.3302 2.00000 109 -8.3222 2.00000 110 -8.2232 2.00000 111 -8.1018 2.00000 112 -8.0626 2.00000 113 -7.9871 2.00000 114 -7.9749 2.00000 115 -7.9655 2.00000 116 -7.9430 2.00000 117 -7.9178 2.00000 118 -7.9004 2.00000 119 -7.8756 2.00000 120 -7.8490 2.00000 121 -7.8180 2.00000 122 -7.8035 2.00000 123 -7.7798 2.00000 124 -7.7660 2.00000 125 -7.7262 2.00000 126 -7.6935 2.00000 127 -7.6833 2.00000 128 -7.6488 2.00000 129 -7.6375 2.00000 130 -7.6097 2.00000 131 -7.5806 2.00000 132 -7.5141 2.00000 133 -7.5083 2.00000 134 -7.4824 2.00000 135 -7.4474 2.00000 136 -7.3946 2.00000 137 -7.3824 2.00000 138 -7.2248 2.00000 139 -7.1300 2.00000 140 -7.1089 2.00000 141 -6.9560 2.00000 142 -6.7095 2.00000 143 -6.1402 2.00000 144 -6.0261 2.00000 145 -5.9343 2.00000 146 -5.8324 2.00000 147 -5.7474 2.00000 148 -5.7388 2.00000 149 -5.6656 2.00000 150 -5.6202 2.00000 151 -5.6004 2.00000 152 -5.5619 2.00000 153 -5.5527 2.00000 154 -5.5032 2.00000 155 -5.4977 2.00000 156 -5.4845 2.00000 157 -5.4361 2.00000 158 -5.4060 2.00000 159 -5.3663 2.00000 160 -5.3356 2.00000 161 -5.3116 2.00000 162 -5.3092 2.00000 163 -5.2674 2.00000 164 -5.2569 2.00000 165 -5.2293 2.00000 166 -5.2231 2.00000 167 -5.1989 2.00000 168 -5.1751 2.00000 169 -5.1536 2.00000 170 -5.1329 2.00000 171 -5.1114 2.00000 172 -5.0767 2.00000 173 -5.0438 2.00000 174 -5.0074 2.00000 175 -4.9923 2.00000 176 -4.9352 2.00000 177 -4.9131 2.00000 178 -4.9043 2.00000 179 -4.8762 2.00000 180 -4.8533 2.00000 181 -4.8408 2.00000 182 -4.8133 2.00000 183 -4.8070 2.00000 184 -4.7962 2.00000 185 -4.7690 2.00000 186 -4.7585 2.00000 187 -4.7384 2.00000 188 -4.7202 2.00000 189 -4.6794 2.00000 190 -4.6551 2.00000 191 -4.6446 2.00000 192 -4.6158 2.00000 193 -4.5718 2.00000 194 -4.5502 2.00000 195 -4.5169 2.00000 196 -4.4721 2.00000 197 -4.4446 2.00000 198 -4.4311 2.00000 199 -4.4147 2.00000 200 -4.3933 2.00000 201 -4.3648 2.00000 202 -4.3317 2.00000 203 -4.3308 2.00000 204 -4.2973 2.00000 205 -4.2646 2.00000 206 -4.2496 2.00000 207 -4.2246 2.00000 208 -4.2060 2.00000 209 -4.1951 2.00000 210 -4.1857 2.00000 211 -4.1796 2.00000 212 -4.1492 2.00000 213 -4.1374 2.00000 214 -4.1313 2.00000 215 -4.0993 2.00000 216 -4.0500 2.00000 217 -4.0222 2.00000 218 -3.9920 2.00000 219 -3.9701 2.00000 220 -3.9571 2.00000 221 -3.9458 2.00000 222 -3.9184 2.00000 223 -3.8950 2.00000 224 -3.8900 2.00000 225 -3.8686 2.00000 226 -3.8577 2.00000 227 -3.8151 2.00000 228 -3.8061 2.00000 229 -3.7772 2.00000 230 -3.7729 2.00000 231 -3.7189 2.00000 232 -3.7040 2.00000 233 -3.6972 2.00000 234 -3.6709 2.00000 235 -3.6660 2.00000 236 -3.6139 2.00000 237 -3.6009 2.00000 238 -3.5601 2.00000 239 -3.5512 2.00000 240 -3.5173 2.00000 241 -3.5018 2.00000 242 -3.4618 2.00000 243 -3.4093 2.00000 244 -3.3955 2.00000 245 -3.3833 2.00000 246 -3.3387 2.00000 247 -3.3140 2.00000 248 -3.3068 2.00000 249 -3.2567 2.00000 250 -3.2419 2.00000 251 -3.2310 2.00000 252 -3.2164 2.00000 253 -3.2075 2.00000 254 -3.1838 2.00000 255 -3.1753 2.00000 256 -3.1448 2.00000 257 -3.1295 2.00000 258 -3.1179 2.00000 259 -3.1059 2.00000 260 -3.0740 2.00000 261 -3.0643 2.00000 262 -3.0362 2.00000 263 -3.0164 2.00000 264 -2.9916 2.00000 265 -2.9600 2.00000 266 -2.9420 2.00000 267 -2.9310 2.00000 268 -2.9197 2.00000 269 -2.8848 2.00000 270 -2.8776 2.00000 271 -2.8757 2.00000 272 -2.7829 2.00000 273 -2.7193 2.00000 274 -2.6939 2.00000 275 -2.5729 2.00000 276 -2.5600 2.00000 277 -2.5362 2.00000 278 -2.5053 2.00000 279 -2.4938 2.00000 280 -1.4313 2.00039 281 3.2076 -0.00000 282 3.5418 -0.00000 283 4.0309 -0.00000 284 4.0441 -0.00000 285 4.0906 0.00000 286 4.1044 0.00000 287 4.1700 0.00000 288 4.1960 0.00000 289 4.4098 0.00000 290 4.5143 0.00000 291 4.6715 0.00000 292 4.6878 0.00000 293 4.8618 0.00000 294 5.0088 0.00000 295 5.1310 0.00000 296 5.2008 0.00000 297 5.3277 0.00000 298 5.3966 0.00000 299 5.5195 0.00000 300 5.6047 0.00000 301 5.6516 0.00000 302 5.6857 0.00000 303 5.7269 0.00000 304 5.8546 0.00000 305 5.9732 0.00000 306 6.0225 0.00000 307 6.0988 0.00000 308 6.1291 0.00000 309 6.1551 0.00000 310 6.2307 0.00000 311 6.2786 0.00000 312 6.3058 0.00000 313 6.3675 0.00000 314 6.3790 0.00000 315 6.4118 0.00000 316 6.4598 0.00000 317 6.4785 0.00000 318 6.5055 0.00000 319 6.5461 0.00000 320 6.5779 0.00000 321 6.5844 0.00000 322 6.6563 0.00000 323 6.6671 0.00000 324 6.7095 0.00000 325 6.7293 0.00000 326 6.7619 0.00000 327 6.7766 0.00000 328 6.7839 0.00000 329 6.8284 0.00000 330 6.8615 0.00000 331 6.8799 0.00000 332 6.9092 0.00000 333 6.9131 0.00000 334 6.9357 0.00000 335 6.9634 0.00000 336 6.9712 0.00000 337 7.0003 0.00000 338 7.0244 0.00000 339 7.0618 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 19.211 26.808 -0.002 -0.000 -0.001 -0.004 -0.000 -0.002 26.808 37.415 -0.003 -0.000 -0.002 -0.006 -0.001 -0.003 -0.002 -0.003 4.283 -0.000 0.000 7.989 -0.001 0.000 -0.000 -0.000 -0.000 4.283 -0.000 -0.001 7.988 -0.000 -0.001 -0.002 0.000 -0.000 4.283 0.000 -0.000 7.988 -0.004 -0.006 7.989 -0.001 0.000 14.909 -0.001 0.000 -0.000 -0.001 -0.001 7.988 -0.000 -0.001 14.908 -0.001 -0.002 -0.003 0.000 -0.000 7.988 0.000 -0.001 14.908 total augmentation occupancy for first ion, spin component: 1 13.355 -7.077 0.196 0.017 0.075 -0.080 -0.008 -0.033 -7.077 3.881 -0.115 -0.012 -0.041 0.046 0.005 0.019 0.196 -0.115 5.979 0.060 -0.120 -1.968 -0.015 0.046 0.017 -0.012 0.060 6.441 0.021 -0.015 -2.147 -0.009 0.075 -0.041 -0.120 0.021 5.976 0.046 -0.009 -1.965 -0.080 0.046 -1.968 -0.015 0.046 0.668 0.005 -0.018 -0.008 0.005 -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 57870.71887 57649.93210-69311.97817 -6.60541 395.32080 -202.47971 Hartree 67788.41194 67352.02513-57004.08642 31.95757 444.72322 -138.02613 E(xc) -2610.90000 -2609.59828 -2611.12700 0.80619 -0.25237 -0.52180 Local ************************118406.08644 -4.89511 -866.65706 306.76187 n-local -799.96341 -794.45441 -781.67320 -10.55445 -4.33264 1.69004 augment 334.96253 331.85859 330.13808 -0.12365 2.12548 1.91647 Kinetic 10527.17426 10476.50526 10448.27979 -3.05623 31.41866 27.35789 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -16.9180558 -24.3787267 -40.7632909 7.5289161 2.3460961 -3.3013666 in kB -12.1850882 -17.5585740 -29.3594194 5.4226389 1.6897561 -2.3777817 external PRESSURE = -19.7010272 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 ----------------------------------------------------------------------------------------------- 0.499E+01 0.113E+02 0.739E+02 -.449E+01 -.104E+02 -.738E+02 -.472E+00 -.782E+00 -.151E-01 -.432E-04 -.861E-04 -.152E-03 0.234E+01 0.784E+01 0.232E+03 -.249E+01 -.763E+01 -.232E+03 0.808E-01 -.260E+00 -.306E+00 -.131E-04 -.766E-04 0.228E-03 0.444E+02 0.569E+02 -.456E+03 -.442E+02 -.581E+02 0.456E+03 -.207E+00 0.123E+01 0.194E+00 -.776E-05 -.138E-03 0.289E-03 0.241E+01 -.909E+01 0.508E+03 -.274E+01 0.118E+02 -.510E+03 0.321E+00 -.271E+01 0.147E+01 0.100E-03 -.146E-04 0.144E-03 0.180E+02 -.121E+01 -.764E+02 -.152E+02 0.244E+01 0.771E+02 -.290E+01 -.720E+00 -.122E+01 -.160E-03 -.969E-04 -.375E-03 0.817E+01 0.292E+00 0.375E+03 -.799E+01 -.108E+00 -.376E+03 -.195E+00 -.163E+00 0.291E+00 -.603E-04 -.397E-04 0.410E-03 -.650E+01 0.445E+01 -.215E+03 -.473E-01 -.175E+01 0.215E+03 0.649E+01 -.266E+01 -.695E+00 0.802E-04 -.186E-03 -.145E-03 -.309E+00 0.800E-02 0.747E+02 0.190E+00 -.166E+00 -.745E+02 0.147E-01 -.322E-01 0.111E-01 -.217E-04 0.340E-04 -.139E-03 -.288E+00 0.558E+01 0.228E+03 0.157E+00 -.524E+01 -.228E+03 0.101E+00 -.350E+00 -.266E+00 0.708E-05 -.327E-05 0.280E-03 0.266E+02 -.668E+02 -.454E+03 -.288E+02 0.658E+02 0.453E+03 0.210E+01 0.106E+01 0.128E+01 0.671E-04 0.254E-03 0.785E-03 0.319E+01 -.145E+02 0.509E+03 -.342E+01 0.172E+02 -.511E+03 0.230E+00 -.262E+01 0.161E+01 0.912E-04 0.234E-03 0.541E-04 0.942E+01 -.235E+00 -.105E+03 -.900E+01 -.626E+00 0.104E+03 0.323E-01 0.513E+00 0.111E+01 -.231E-03 0.715E-04 -.155E-03 0.664E+01 -.219E+01 0.374E+03 -.658E+01 0.218E+01 -.374E+03 -.732E-01 -.195E-01 0.372E+00 -.686E-04 0.149E-03 0.373E-03 0.565E+01 0.231E+02 -.271E+03 -.487E+01 -.216E+02 0.272E+03 -.797E+00 -.164E+01 -.123E+01 -.107E-04 0.858E-04 -.436E-04 -.418E+01 -.152E+01 0.818E+02 0.425E+01 0.107E+01 -.823E+02 -.448E-01 0.408E+00 0.262E+00 0.900E-04 -.772E-04 -.644E-04 -.652E+01 0.636E+01 0.227E+03 0.651E+01 -.609E+01 -.228E+03 0.809E-01 -.310E+00 0.251E+00 -.439E-05 -.495E-04 0.272E-03 -.469E+02 0.875E+02 -.496E+03 0.438E+02 -.837E+02 0.494E+03 0.303E+01 -.376E+01 0.258E+01 0.135E-05 -.729E-04 0.309E-03 -.594E+01 -.429E+01 0.512E+03 0.555E+01 0.709E+01 -.513E+03 0.429E+00 -.282E+01 0.157E+01 0.300E-04 -.104E-03 0.271E-03 0.929E+00 -.161E+02 -.641E+02 -.163E+01 0.174E+02 0.636E+02 0.484E+00 -.381E+00 0.344E+00 0.124E-03 -.181E-03 -.360E-03 -.127E+01 0.733E+00 0.381E+03 0.131E+01 -.698E+00 -.381E+03 -.181E-01 0.272E-01 -.334E+00 -.410E-04 -.363E-04 0.457E-03 -.120E+02 -.241E+02 -.228E+03 0.146E+02 0.236E+02 0.226E+03 -.266E+01 0.501E+00 0.171E+01 0.178E-04 -.757E-04 -.816E-04 -.275E+01 -.867E+01 0.753E+02 0.256E+01 0.766E+01 -.749E+02 0.123E+00 0.920E+00 -.204E+00 0.973E-04 0.119E-03 -.186E-03 -.410E-01 0.448E+01 0.233E+03 0.422E+00 -.426E+01 -.233E+03 -.318E+00 -.196E+00 0.243E+00 -.449E-04 0.395E-04 0.283E-03 -.417E+02 -.783E+02 -.477E+03 0.371E+02 0.795E+02 0.481E+03 0.467E+01 -.118E+01 -.315E+01 0.546E-04 0.908E-04 0.688E-03 -.667E+01 -.683E+01 0.512E+03 0.615E+01 0.961E+01 -.514E+03 0.567E+00 -.279E+01 0.159E+01 0.225E-04 0.169E-03 0.196E-03 -.413E+01 0.383E+01 -.103E+03 0.305E+01 -.534E+01 0.101E+03 0.147E+01 0.843E+00 0.249E+01 0.151E-03 0.860E-04 -.253E-03 -.266E+01 -.645E+01 0.385E+03 0.245E+01 0.608E+01 -.385E+03 0.216E+00 0.367E+00 -.712E-01 -.518E-04 0.151E-03 0.470E-03 -.226E+02 0.104E+02 -.281E+03 0.203E+02 -.118E+02 0.280E+03 0.227E+01 0.133E+01 0.844E+00 0.105E-05 0.802E-04 -.119E-03 -.271E+02 0.238E+02 -.555E+03 0.308E+02 -.232E+02 0.553E+03 -.363E+01 -.647E+00 0.224E+01 -.896E-04 0.779E-04 0.786E-03 -.366E+01 0.705E+02 -.572E+03 0.138E+01 -.692E+02 0.570E+03 0.230E+01 -.121E+01 0.280E+01 0.127E-03 -.122E-03 0.560E-03 0.219E+02 -.155E+02 -.565E+03 -.185E+02 0.165E+02 0.563E+03 -.316E+01 -.990E+00 0.208E+01 -.508E-04 0.201E-03 0.972E-03 0.767E+02 -.483E+02 0.903E+03 -.965E+02 0.414E+02 -.929E+03 0.198E+02 0.690E+01 0.256E+02 0.766E-04 -.306E-03 -.101E-03 0.517E+02 -.239E+02 -.116E+03 -.621E+02 0.361E+02 0.129E+03 0.104E+02 -.122E+02 -.126E+02 -.322E-03 -.173E-03 -.331E-03 0.108E+03 0.540E+01 0.458E+03 -.132E+03 -.711E+01 -.458E+03 0.240E+02 0.172E+01 -.252E+00 0.258E-04 -.127E-03 0.566E-03 0.889E+02 0.995E+02 -.339E+03 -.982E+02 -.110E+03 0.320E+03 0.935E+01 0.101E+02 0.194E+02 -.129E-03 -.500E-03 0.216E-03 -.378E+02 0.795E+02 0.863E+03 0.312E+02 -.109E+03 -.849E+03 0.656E+01 0.291E+02 -.144E+02 0.123E-03 -.143E-03 -.392E-03 -.614E+02 -.289E+02 0.710E+02 0.798E+02 0.385E+02 -.800E+02 -.185E+02 -.980E+01 0.887E+01 -.195E-03 -.220E-03 -.455E-03 -.857E+02 0.649E+01 0.448E+03 0.107E+03 -.906E+01 -.448E+03 -.211E+02 0.250E+01 -.754E-01 -.843E-05 -.109E-03 0.603E-03 0.373E+02 -.255E+02 -.619E+03 -.316E+02 0.121E+02 0.634E+03 -.566E+01 0.133E+02 -.153E+02 -.199E-04 0.259E-03 0.682E-03 0.167E+02 0.975E+02 0.709E+03 -.204E+02 -.121E+03 -.713E+03 0.369E+01 0.230E+02 0.437E+01 -.657E-04 -.248E-05 0.590E-03 0.634E+02 -.107E+02 -.904E+02 -.774E+02 0.812E+01 0.749E+02 0.135E+02 0.195E+01 0.167E+02 0.282E-03 -.125E-03 -.736E-03 0.168E+02 -.936E+02 0.641E+03 -.185E+02 0.115E+03 -.637E+03 0.175E+01 -.212E+02 -.443E+01 -.807E-04 -.104E-03 0.509E-03 0.480E+02 -.924E+02 -.326E+03 -.528E+02 0.110E+03 0.343E+03 0.484E+01 -.175E+02 -.163E+02 -.281E-03 -.181E-03 -.427E-03 -.212E+02 0.979E+02 0.160E+03 0.280E+02 -.120E+03 -.151E+03 -.681E+01 0.217E+02 -.898E+01 -.223E-05 -.682E-04 -.716E-04 0.770E+02 0.884E+02 -.861E+03 -.799E+02 -.720E+02 0.891E+03 0.285E+01 -.164E+02 -.302E+02 0.430E-04 -.250E-03 0.575E-03 -.255E+02 -.453E+02 0.303E+03 0.320E+02 0.585E+02 -.314E+03 -.654E+01 -.132E+02 0.107E+02 -.949E-04 -.222E-03 0.178E-03 -.561E+02 0.111E+03 -.955E+03 0.592E+02 -.118E+03 0.977E+03 -.309E+01 0.681E+01 -.228E+02 0.655E-04 0.224E-03 0.867E-03 0.900E+02 -.467E+02 0.892E+03 -.116E+03 0.422E+02 -.913E+03 0.262E+02 0.445E+01 0.204E+02 0.278E-03 -.368E-03 0.158E-03 0.723E+02 -.457E+02 -.691E+02 -.877E+02 0.548E+02 0.784E+02 0.151E+02 -.901E+01 -.978E+01 -.182E-03 0.174E-03 -.445E-03 0.103E+03 -.293E+00 0.456E+03 -.127E+03 -.117E+01 -.455E+03 0.241E+02 0.152E+01 -.451E+00 0.661E-04 0.130E-03 0.593E-03 -.654E+02 -.148E+02 -.442E+03 0.829E+02 0.324E+01 0.430E+03 -.175E+02 0.116E+02 0.120E+02 0.409E-04 0.514E-03 0.346E-03 -.457E+02 0.851E+02 0.861E+03 0.399E+02 -.114E+03 -.845E+03 0.583E+01 0.288E+02 -.159E+02 0.168E-03 0.323E-03 -.481E-03 -.515E+02 -.412E+02 0.596E+02 0.660E+02 0.517E+02 -.704E+02 -.146E+02 -.104E+02 0.108E+02 -.255E-03 0.217E-03 -.164E-03 -.892E+02 0.391E+01 0.447E+03 0.111E+03 -.563E+01 -.447E+03 -.219E+02 0.170E+01 -.196E+00 -.128E-04 0.642E-04 0.640E-03 -.646E+02 0.761E+02 -.703E+03 0.848E+02 -.840E+02 0.720E+03 -.202E+02 0.797E+01 -.172E+02 -.313E-04 -.432E-04 0.456E-03 0.992E+01 0.948E+02 0.694E+03 -.121E+02 -.118E+03 -.696E+03 0.224E+01 0.232E+02 0.247E+01 -.718E-04 0.295E-03 0.554E-03 0.479E+02 0.292E+02 -.143E+03 -.597E+02 -.326E+02 0.126E+03 0.120E+02 0.335E+01 0.172E+02 0.194E-03 0.160E-03 -.280E-03 0.183E+02 -.985E+02 0.648E+03 -.200E+02 0.120E+03 -.644E+03 0.163E+01 -.211E+02 -.377E+01 -.134E-03 0.169E-03 0.440E-03 0.583E+02 0.189E+02 -.404E+03 -.701E+02 -.187E+02 0.421E+03 0.118E+02 -.119E+00 -.164E+02 -.214E-03 0.180E-03 -.179E-03 -.355E+02 0.764E+02 0.131E+03 0.449E+02 -.956E+02 -.118E+03 -.934E+01 0.191E+02 -.132E+02 0.293E-04 0.911E-04 -.112E-03 -.412E+02 -.395E+02 0.346E+03 0.521E+02 0.500E+02 -.362E+03 -.109E+02 -.104E+02 0.159E+02 -.750E-04 0.528E-04 0.301E-03 -.106E+03 -.616E+02 -.952E+03 0.117E+03 0.691E+02 0.976E+03 -.104E+02 -.743E+01 -.247E+02 0.991E-04 0.553E-04 0.150E-02 0.684E+02 -.480E+02 0.909E+03 -.898E+02 0.413E+02 -.934E+03 0.214E+02 0.664E+01 0.249E+02 0.267E-04 -.279E-03 0.193E-04 0.523E+02 -.167E+02 -.116E+03 -.654E+02 0.304E+02 0.131E+03 0.132E+02 -.138E+02 -.144E+02 0.315E-03 -.196E-03 -.441E-03 0.599E+02 0.410E+02 0.545E+03 -.762E+02 -.518E+02 -.557E+03 0.162E+02 0.108E+02 0.121E+02 0.102E-03 -.112E-03 0.761E-03 -.211E+02 0.111E+03 -.353E+03 0.109E+02 -.125E+03 0.334E+03 0.102E+02 0.141E+02 0.186E+02 0.294E-03 -.349E-03 -.436E-04 -.578E+02 0.823E+02 0.857E+03 0.545E+02 -.111E+03 -.840E+03 0.331E+01 0.289E+02 -.166E+02 0.232E-03 -.188E-03 -.208E-03 -.790E+02 -.453E+02 0.118E+03 0.971E+02 0.567E+02 -.131E+03 -.180E+02 -.115E+02 0.136E+02 0.120E-03 -.192E-03 -.414E-03 -.327E+02 0.437E+02 0.345E+03 0.399E+02 -.561E+02 -.329E+03 -.715E+01 0.123E+02 -.156E+02 -.269E-04 -.103E-03 0.450E-03 -.830E+02 -.104E+03 -.494E+03 0.931E+02 0.128E+03 0.488E+03 -.101E+02 -.235E+02 0.606E+01 -.187E-03 -.182E-03 0.549E-03 0.876E-01 0.701E+02 0.697E+03 0.339E+00 -.869E+02 -.700E+03 -.376E+00 0.168E+02 0.367E+01 0.794E-04 -.747E-04 0.571E-03 0.788E+01 0.639E+02 -.127E+03 -.124E+02 -.803E+02 0.113E+03 0.555E+01 0.161E+02 0.125E+02 -.312E-03 -.287E-03 -.149E-03 0.542E+01 -.823E+02 0.643E+03 -.824E+01 0.102E+03 -.638E+03 0.278E+01 -.197E+02 -.489E+01 0.233E-04 -.159E-03 0.660E-03 -.921E+01 -.143E+03 -.316E+03 0.167E+01 0.164E+03 0.329E+03 0.752E+01 -.210E+02 -.135E+02 0.351E-03 -.690E-04 -.329E-03 -.314E+02 0.592E+02 0.147E+03 0.365E+02 -.743E+02 -.135E+03 -.527E+01 0.152E+02 -.118E+02 -.256E-04 -.338E-04 0.104E-03 0.136E+02 0.212E+03 -.911E+03 -.193E+02 -.236E+03 0.927E+03 0.570E+01 0.238E+02 -.159E+02 0.206E-04 -.407E-03 0.803E-03 -.146E+02 -.615E+02 0.291E+03 0.180E+02 0.778E+02 -.300E+03 -.333E+01 -.163E+02 0.906E+01 0.105E-03 -.182E-03 0.192E-03 0.752E+02 0.117E+03 -.100E+04 -.887E+02 -.119E+03 0.103E+04 0.135E+02 0.171E+01 -.296E+02 0.126E-03 -.380E-03 0.111E-02 0.703E+02 -.468E+02 0.905E+03 -.925E+02 0.409E+02 -.929E+03 0.222E+02 0.589E+01 0.240E+02 -.631E-04 -.414E-03 0.229E-03 0.465E+02 -.592E+02 -.109E+03 -.577E+02 0.714E+02 0.124E+03 0.109E+02 -.121E+02 -.154E+02 0.349E-03 0.164E-03 -.647E-03 0.623E+02 0.447E+02 0.564E+03 -.782E+02 -.567E+02 -.578E+03 0.159E+02 0.120E+02 0.140E+02 0.604E-04 0.889E-04 0.810E-03 -.353E+02 0.129E+01 -.495E+03 0.394E+02 -.165E+02 0.484E+03 -.410E+01 0.152E+02 0.107E+02 -.117E-03 0.378E-03 0.557E-03 -.554E+02 0.821E+02 0.857E+03 0.510E+02 -.111E+03 -.840E+03 0.441E+01 0.289E+02 -.166E+02 0.148E-03 0.323E-03 -.210E-03 -.604E+02 -.365E+02 0.813E+02 0.754E+02 0.485E+02 -.943E+02 -.151E+02 -.119E+02 0.130E+02 0.547E-04 0.192E-03 -.944E-04 -.508E+02 0.348E+02 0.359E+03 0.615E+02 -.466E+02 -.346E+03 -.106E+02 0.118E+02 -.133E+02 0.104E-04 0.149E-03 0.521E-03 -.104E+03 0.586E+02 -.652E+03 0.122E+03 -.668E+02 0.660E+03 -.177E+02 0.819E+01 -.788E+01 -.977E-04 -.187E-03 0.196E-03 0.458E+01 0.490E+02 0.702E+03 -.464E+01 -.641E+02 -.706E+03 0.120E+00 0.150E+02 0.388E+01 0.984E-04 0.389E-03 0.453E-03 0.437E+02 0.616E+02 -.178E+03 -.574E+02 -.762E+02 0.162E+03 0.131E+02 0.152E+02 0.172E+02 -.101E-03 0.270E-03 -.405E-03 0.110E+01 -.922E+02 0.655E+03 -.328E+01 0.113E+03 -.652E+03 0.212E+01 -.205E+02 -.390E+01 0.505E-04 0.174E-03 0.534E-03 0.248E+02 0.171E+02 -.390E+03 -.352E+02 -.111E+02 0.402E+03 0.104E+02 -.598E+01 -.122E+02 0.206E-03 0.744E-04 -.154E-03 -.363E+02 0.226E+02 0.128E+03 0.460E+02 -.300E+02 -.114E+03 -.977E+01 0.743E+01 -.144E+02 -.801E-04 0.125E-03 0.578E-04 0.357E+02 -.834E+02 -.610E+03 -.453E+02 0.798E+02 0.585E+03 0.963E+01 0.351E+01 0.244E+02 0.266E-03 0.471E-03 0.127E-02 -.231E+02 -.529E+02 0.302E+03 0.287E+02 0.659E+02 -.314E+03 -.563E+01 -.131E+02 0.114E+02 0.917E-04 0.101E-03 0.299E-03 0.890E+02 -.155E+03 -.848E+03 -.994E+02 0.169E+03 0.864E+03 0.103E+02 -.138E+02 -.160E+02 -.164E-03 0.515E-03 0.149E-02 0.391E+01 0.103E+03 -.960E+03 -.993E+00 -.109E+03 0.980E+03 -.282E+01 0.587E+01 -.203E+02 0.106E-03 0.474E-04 0.143E-02 0.348E+01 0.132E+02 -.480E+03 -.256E+02 0.794E+01 0.472E+03 0.222E+02 -.212E+02 0.798E+01 0.285E-03 -.323E-03 0.374E-03 -.769E+02 -.166E+03 -.948E+03 0.102E+03 0.157E+03 0.976E+03 -.251E+02 0.839E+01 -.280E+02 -.306E-03 -.376E-03 0.462E-03 -.914E+02 0.100E+02 -.923E+03 0.114E+03 0.210E+02 0.933E+03 -.222E+02 -.311E+02 -.979E+01 -.424E-03 0.390E-04 0.179E-02 0.982E+02 -.161E+03 -.735E+03 -.109E+03 0.189E+03 0.712E+03 0.112E+02 -.275E+02 0.227E+02 0.468E-04 0.140E-03 0.147E-02 -.560E+02 -.219E+02 -.930E+03 0.318E+02 0.264E+02 0.959E+03 0.241E+02 -.438E+01 -.299E+02 0.537E-04 0.338E-04 0.110E-02 0.146E+03 -.482E+02 -.753E+03 -.179E+03 0.282E+02 0.779E+03 0.327E+02 0.206E+02 -.269E+02 -.779E-03 -.801E-04 0.925E-03 -.121E+02 -.496E+02 0.134E+03 0.142E+02 0.564E+02 -.133E+03 -.212E+01 -.687E+01 -.533E+00 -.624E-05 -.709E-04 -.301E-04 -.436E+02 -.176E+02 0.210E+03 0.475E+02 0.199E+02 -.217E+03 -.382E+01 -.226E+01 0.708E+01 -.445E-05 -.318E-04 -.929E-04 -.196E+02 -.466E+02 0.140E+03 0.227E+02 0.532E+02 -.140E+03 -.307E+01 -.656E+01 0.130E+00 0.159E-04 -.245E-04 -.106E-04 -.430E+02 -.137E+02 0.210E+03 0.468E+02 0.157E+02 -.217E+03 -.373E+01 -.196E+01 0.721E+01 0.194E-05 0.467E-04 -.135E-03 -.144E+02 -.493E+02 0.135E+03 0.167E+02 0.560E+02 -.135E+03 -.229E+01 -.675E+01 -.475E+00 0.572E-05 -.324E-04 -.673E-05 -.410E+02 -.153E+02 0.212E+03 0.443E+02 0.173E+02 -.219E+03 -.327E+01 -.211E+01 0.739E+01 -.596E-05 -.530E-04 -.216E-04 -.170E+02 -.484E+02 0.136E+03 0.196E+02 0.551E+02 -.135E+03 -.259E+01 -.670E+01 -.325E+00 -.916E-05 0.108E-04 0.160E-04 -.419E+02 -.148E+02 0.212E+03 0.453E+02 0.168E+02 -.219E+03 -.338E+01 -.199E+01 0.737E+01 -.431E-05 0.505E-04 -.574E-04 -.345E+02 0.384E+02 -.277E+02 0.404E+02 -.412E+02 0.234E+02 -.584E+01 0.289E+01 0.430E+01 0.638E-07 -.361E-04 0.280E-04 0.448E+02 0.546E+02 -.977E+02 -.506E+02 -.592E+02 0.945E+02 0.584E+01 0.463E+01 0.318E+01 -.524E-04 -.721E-04 0.304E-04 0.449E+02 -.784E+02 -.146E+03 -.496E+02 0.852E+02 0.146E+03 0.474E+01 -.684E+01 0.479E+00 -.556E-04 -.651E-04 0.859E-04 -.239E+02 0.757E+02 -.163E+03 0.263E+02 -.836E+02 0.164E+03 -.237E+01 0.781E+01 -.523E+00 -.303E-05 -.330E-04 0.261E-03 0.341E+02 0.252E+01 -.199E+03 -.384E+02 -.569E+01 0.206E+03 0.435E+01 0.316E+01 -.634E+01 -.612E-04 -.344E-04 0.385E-03 -.914E+02 0.788E+00 -.154E+03 0.996E+02 -.736E+00 0.154E+03 -.818E+01 0.353E-01 -.186E+00 0.105E-04 -.464E-06 0.140E-03 -.615E+02 -.293E+02 -.140E+03 0.690E+02 0.300E+02 0.142E+03 -.786E+01 -.856E+00 -.163E+01 -.171E-03 -.124E-04 0.842E-04 0.308E+02 -.584E+02 -.734E+02 -.321E+02 0.613E+02 0.667E+02 0.100E+01 -.311E+01 0.721E+01 -.836E-04 -.275E-05 0.277E-03 ----------------------------------------------------------------------------------------------- -.138E+03 -.606E+02 0.976E+02 0.597E-12 0.398E-12 -.711E-13 0.138E+03 0.606E+02 -.976E+02 -.680E-05 -.808E-03 0.284E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.030434 0.118763 0.052031 3.62532 1.19678 7.19420 -0.074961 -0.051327 -0.082028 2.92117 0.84775 14.23771 -0.056557 0.048694 0.038037 0.96230 3.86229 3.50492 -0.005504 -0.034249 -0.027022 0.89405 3.71081 10.83523 -0.034262 0.513352 -0.565266 3.40850 3.60253 5.35461 -0.014736 0.020990 -0.084592 3.35000 3.36318 12.56226 -0.054015 0.035725 0.054459 1.23929 6.13935 8.94711 -0.104538 -0.191076 0.229603 3.68274 6.07182 7.18273 -0.029372 -0.002259 0.038070 3.28648 5.75057 14.49529 -0.099022 0.046591 -0.010578 1.08982 8.71998 3.43246 -0.000999 -0.011936 -0.041247 0.84398 8.52481 10.85858 0.454136 -0.348031 -0.008581 3.48793 8.48349 5.35145 -0.014851 -0.034481 -0.089545 3.36770 8.15585 12.63210 -0.022140 -0.108720 0.106281 6.07189 1.67656 9.05853 0.024631 -0.036142 -0.221593 8.45604 0.95268 7.21879 0.070540 -0.032052 -0.115774 7.92082 1.20700 14.46349 0.010232 0.033732 -0.003058 5.79779 3.58460 3.47826 0.035371 -0.017174 -0.019414 5.83046 4.12716 10.79817 -0.220175 0.870568 -0.168437 8.23616 3.37556 5.37470 0.018658 0.061715 -0.088993 8.16326 3.45887 12.56079 -0.035416 -0.018148 -0.023570 6.14379 6.60354 9.02142 -0.059852 -0.088971 0.109390 8.51838 5.88055 7.14556 0.062430 0.022870 0.025601 8.00627 6.39076 15.22617 0.030332 -0.057492 -0.102495 5.86898 8.46188 3.45629 0.038295 -0.002290 0.000739 5.73321 9.00119 10.85066 0.394610 -0.670424 0.577142 8.33456 8.27454 5.30321 0.004724 0.001772 -0.112997 8.19415 8.35837 12.76181 -0.009139 -0.047777 -0.048837 9.41899 3.77791 15.24861 -0.013608 -0.001497 0.070315 5.26332 2.09620 15.18703 0.026229 0.085921 0.070021 5.59833 4.97676 16.27362 0.237458 -0.005646 -0.049573 0.68013 0.15666 2.41968 -0.010191 -0.017312 0.018410 0.77674 0.28839 10.27115 -0.081782 -0.048163 0.047174 2.92021 2.35439 6.28671 0.005542 0.004108 0.038886 2.90707 1.80505 12.90717 -0.004961 -0.028632 0.044110 1.48725 2.62644 2.51923 0.005761 0.038524 0.011792 1.50449 2.70336 9.72062 -0.033031 -0.183411 -0.092465 4.05737 4.77897 6.27447 0.024359 -0.073358 -0.008299 3.47586 4.24432 13.93872 0.083191 -0.088623 -0.027653 4.51547 3.01862 4.31122 0.029936 -0.022596 0.012775 4.35234 3.66185 11.25916 -0.439527 -0.662026 1.152887 2.15280 4.25210 4.55288 -0.037754 0.019705 0.020616 1.92099 3.96577 12.02978 -0.006914 0.019152 -0.040915 2.58763 0.69299 8.34567 0.019290 -0.006972 -0.009536 1.44333 0.68701 14.90626 0.004287 -0.000226 -0.013617 0.11914 1.41836 7.87318 -0.030593 0.019848 -0.012530 8.72139 2.26795 15.44185 0.008755 -0.011146 -0.012535 0.47749 5.07869 2.56876 -0.005280 -0.015278 0.025943 0.67346 5.14452 10.10211 -0.278593 0.157860 -0.458778 2.98699 7.24018 6.28258 -0.013050 0.050021 -0.008371 3.76041 6.70564 13.24892 0.002021 0.049067 -0.044908 1.59822 7.43957 2.49717 0.003436 0.001485 0.020626 1.38621 7.59228 9.65365 -0.055879 0.125820 -0.039020 4.09230 9.67716 6.28416 0.020403 -0.024066 0.026288 3.64482 9.19570 13.84911 0.017138 0.033591 0.006913 4.62673 7.89546 4.34654 0.013013 0.004310 0.030963 4.26854 8.48829 11.32903 0.254402 0.005962 -0.174523 2.25809 9.11915 4.50065 -0.017103 0.026553 0.031797 1.81434 8.36091 12.16801 -0.030418 0.040943 -0.032860 2.68258 5.63446 8.39551 0.066035 0.019523 -0.070889 0.26254 6.26723 7.65904 -0.016366 0.058876 -0.083160 9.01921 5.24102 15.93200 -0.060711 0.041520 -0.012826 5.41966 9.63397 2.44706 0.011126 -0.015471 0.011335 5.59094 0.79048 10.34187 0.074663 -0.061871 0.261270 7.94797 1.90773 6.00750 -0.025501 0.021311 0.044480 7.64240 1.97867 13.04216 0.003023 0.003472 0.024822 6.32127 2.31611 2.53522 -0.016878 0.022202 0.009799 6.40232 3.17232 9.60885 0.081833 -0.058434 0.198722 8.54868 4.34355 6.64167 -0.013797 -0.090030 -0.033497 9.00167 4.18711 13.72620 0.030409 0.022681 -0.043805 9.48451 3.21744 4.35364 0.050096 -0.033861 0.002666 9.20524 3.18990 11.41077 1.071538 -0.322225 -1.717857 6.96219 3.95791 4.55639 -0.040444 0.012222 0.016181 6.86796 4.25575 12.05158 -0.014320 -0.003184 -0.017714 7.37668 0.95853 8.42851 -0.091546 0.025801 0.086377 6.49401 0.97203 15.25327 -0.016217 -0.033534 -0.063744 4.93530 1.82047 7.91530 0.076485 0.014647 0.092296 3.80396 1.46004 15.48896 -0.026904 -0.025205 -0.051031 5.38295 4.77343 2.47535 -0.004718 -0.003427 -0.004912 5.71103 5.65066 10.26152 -0.203881 0.064001 -0.344178 8.03299 6.78748 5.88898 -0.033195 0.040845 0.002913 8.22310 7.01719 13.70872 0.060849 0.013819 -0.012894 6.36138 7.17899 2.51733 0.011650 0.020301 0.013280 6.30128 8.10329 9.62575 -0.010724 0.131697 -0.043185 8.65088 9.21306 6.59520 0.010832 -0.021669 0.023445 8.62348 9.55086 13.91974 0.031645 0.046749 -0.016383 9.58184 8.14126 4.28272 0.060348 -0.026035 0.017230 9.10970 8.08260 11.38462 -0.668292 0.544944 1.609466 7.06457 8.87128 4.48811 -0.055216 0.041680 -0.000458 6.74192 8.83467 12.16466 0.037011 0.007371 0.030161 7.54638 6.06967 8.42733 -0.026188 -0.006638 -0.002061 6.59869 5.58025 15.12253 0.026168 -0.085932 -0.145950 5.05150 6.64868 7.82851 0.009576 0.023727 -0.042877 4.20209 5.74288 15.87552 -0.054186 0.088651 0.096670 5.50176 3.34539 16.18587 0.090329 -0.022145 -0.116537 5.24070 2.56727 13.60204 -0.007431 -0.059058 -0.005609 8.07665 7.56660 16.36562 -0.022341 -0.107891 -0.027023 1.19891 3.56800 15.75391 0.045562 -0.032677 0.000449 1.80290 6.32982 14.85802 0.109557 -0.042827 -0.002759 6.27498 5.27462 17.75731 -0.109777 0.092127 -0.322384 3.91958 6.03019 18.54775 -0.093876 0.531220 -0.014654 0.98784 1.10046 2.51593 0.003659 -0.013988 -0.013675 1.92887 2.91052 1.70251 0.007774 -0.014501 -0.006603 0.91756 5.97300 2.56970 0.009990 0.008390 -0.011750 2.02938 7.68826 1.66312 0.000517 -0.016949 0.004959 5.75480 0.82636 2.53414 0.004042 -0.012434 -0.028096 6.69750 2.58163 1.68004 0.000201 -0.010423 0.001167 5.75744 5.69562 2.54052 0.013188 0.015220 -0.011793 6.75099 7.43171 1.66419 0.004904 -0.020771 0.004801 5.98692 2.19250 13.08242 0.020716 0.010430 -0.076058 0.75223 0.12785 14.49844 0.030988 0.004850 -0.003109 7.51481 8.35320 16.27922 -0.020989 -0.001433 -0.047938 1.46094 2.62653 15.80244 0.056068 -0.027247 0.013653 1.31407 5.94225 15.60434 0.035555 -0.009185 0.136255 7.25053 5.26425 17.74304 -0.019978 0.086064 0.050954 4.87717 6.15314 18.72431 -0.305121 -0.161375 0.114835 3.82628 6.42661 17.65023 -0.223124 -0.190065 0.505963 ----------------------------------------------------------------------------------- total drift: 0.031395 0.069650 0.037869 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.7793833393 eV energy without entropy= -846.7909791756 energy(sigma->0) = -846.78324862 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.501 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.152 6 0.619 0.975 0.509 2.103 7 0.604 0.924 0.472 2.000 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.622 0.968 0.493 2.084 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.513 2.112 13 0.619 0.975 0.508 2.102 14 0.623 0.984 0.515 2.122 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.476 2.047 18 0.629 0.982 0.501 2.112 19 0.622 0.985 0.518 2.125 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.556 2.223 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.944 0.467 2.030 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.601 0.899 0.439 1.940 29 0.625 0.961 0.478 2.063 30 0.628 0.977 0.494 2.098 31 0.621 0.957 0.479 2.058 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.237 2.977 0.006 4.219 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 3.003 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.217 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.239 2.972 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.235 2.987 0.006 4.227 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.990 0.007 4.238 56 1.235 2.991 0.006 4.231 57 1.233 3.001 0.005 4.239 58 1.234 2.992 0.005 4.231 59 1.233 2.990 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.242 2.947 0.006 4.195 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.992 0.007 4.241 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.998 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.237 2.997 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.221 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.975 0.005 4.210 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.239 2.959 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.241 2.984 0.007 4.232 93 1.231 3.007 0.005 4.242 94 1.236 2.977 0.006 4.219 95 1.233 2.992 0.005 4.230 96 1.245 2.984 0.010 4.239 97 1.243 2.956 0.011 4.209 98 1.246 2.960 0.011 4.216 99 1.243 2.962 0.010 4.215 100 1.245 2.952 0.011 4.208 101 1.252 2.929 0.015 4.196 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.153 111 0.147 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 0.151 0.006 0.000 0.157 115 0.151 0.006 0.000 0.157 116 0.153 0.006 0.000 0.159 117 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 108.13 239.30 16.11 363.55 total amount of memory used by VASP MPI-rank0 426161. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12095. 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): 1060.157 User time (sec): 871.762 System time (sec): 188.396 Elapsed time (sec): 1060.599 Maximum memory used (kb): 943196. Average memory used (kb): N/A Minor page faults: 302112 Major page faults: 0 Voluntary context switches: 22245