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 01:50:13 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 1.58 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 0.694- 95 1.64 94 1.64 92 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 0.435 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 0.070 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 0.565- 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 1.58 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 0.572 0.645- 24 1.63 31 1.64 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.432 0.590 0.678- 31 1.64 10 1.66 95 0.565 0.343 0.691- 30 1.62 31 1.64 96 0.537 0.263 0.580- 110 0.98 30 1.65 97 0.829 0.776 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 0.543 0.758- 115 0.98 31 1.66 101 0.402 0.617 0.792- 117 0.98 116 0.98 102 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 0.136 0.610 0.666- 99 0.97 115 0.744 0.541 0.757- 100 0.98 116 0.500 0.632 0.799- 101 0.98 117 0.390 0.660 0.754- 101 0.98 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 0.299630440 0.087035000 0.607677230 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343861600 0.345152860 0.536221970 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.337444370 0.590149300 0.618705180 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345588000 0.836927470 0.539191100 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.812879500 0.123946070 0.617380660 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.837771140 0.355070310 0.536162140 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.821853480 0.655694060 0.649820260 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840926430 0.857843350 0.544700230 0.966694060 0.387701840 0.650889280 0.540094390 0.215156100 0.648200920 0.574720320 0.511097230 0.694459330 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.298107120 0.185276160 0.550891240 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.356743940 0.435371380 0.595009720 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.197158300 0.407014990 0.513486900 0.265553040 0.071117070 0.356231120 0.148043040 0.070394610 0.636227590 0.012226590 0.145558030 0.336063180 0.894957120 0.232814050 0.659174930 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.385900300 0.688173490 0.565461370 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.373948740 0.943619680 0.591156280 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.186144380 0.857933400 0.519382920 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.925603450 0.537752220 0.680125350 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784251650 0.203267360 0.556761560 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.923958620 0.429775480 0.585879790 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704816390 0.436761750 0.514405450 0.757023620 0.098367930 0.359767150 0.666410690 0.099732720 0.651054730 0.506479600 0.186823210 0.337860890 0.390128300 0.150082400 0.661065640 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.844195830 0.720202260 0.585075980 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.885025880 0.980208630 0.594163700 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691878730 0.906599020 0.519236130 0.774439330 0.622893030 0.359716800 0.677486500 0.572352020 0.645060300 0.518404930 0.682313640 0.334156250 0.431504410 0.589636780 0.677552400 0.565027270 0.343415230 0.690787730 0.537479320 0.263156220 0.580466940 0.828732630 0.776252120 0.698580660 0.123158520 0.366175960 0.672440280 0.185444760 0.649616540 0.634367600 0.643631940 0.543254790 0.757665210 0.401775220 0.617361810 0.791903540 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 0.614306920 0.224944980 0.558328370 0.077050290 0.013078840 0.618853600 0.771346580 0.857258240 0.694815280 0.150079370 0.269583020 0.674517810 0.135713420 0.609696180 0.666400220 0.743879850 0.540727030 0.756965330 0.500020660 0.632269000 0.799412970 0.390451130 0.659861900 0.754284180 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 0.29963044 0.08703500 0.60767723 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34386160 0.34515286 0.53622197 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33744437 0.59014930 0.61870518 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34558800 0.83692747 0.53919110 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81287950 0.12394607 0.61738066 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83777114 0.35507031 0.53616214 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82185348 0.65569406 0.64982026 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84092643 0.85784335 0.54470023 0.96669406 0.38770184 0.65088928 0.54009439 0.21515610 0.64820092 0.57472032 0.51109723 0.69445933 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.29810712 0.18527616 0.55089124 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35674394 0.43537138 0.59500972 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19715830 0.40701499 0.51348690 0.26555304 0.07111707 0.35623112 0.14804304 0.07039461 0.63622759 0.01222659 0.14555803 0.33606318 0.89495712 0.23281405 0.65917493 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38590030 0.68817349 0.56546137 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37394874 0.94361968 0.59115628 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18614438 0.85793340 0.51938292 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92560345 0.53775222 0.68012535 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78425165 0.20326736 0.55676156 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92395862 0.42977548 0.58587979 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70481639 0.43676175 0.51440545 0.75702362 0.09836793 0.35976715 0.66641069 0.09973272 0.65105473 0.50647960 0.18682321 0.33786089 0.39012830 0.15008240 0.66106564 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.84419583 0.72020226 0.58507598 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88502588 0.98020863 0.59416370 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69187873 0.90659902 0.51923613 0.77443933 0.62289303 0.35971680 0.67748650 0.57235202 0.64506030 0.51840493 0.68231364 0.33415625 0.43150441 0.58963678 0.67755240 0.56502727 0.34341523 0.69078773 0.53747932 0.26315622 0.58046694 0.82873263 0.77625212 0.69858066 0.12315852 0.36617596 0.67244028 0.18544476 0.64961654 0.63436760 0.64363194 0.54325479 0.75766521 0.40177522 0.61736181 0.79190354 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 0.61430692 0.22494498 0.55832837 0.07705029 0.01307884 0.61885360 0.77134658 0.85725824 0.69481528 0.15007937 0.26958302 0.67451781 0.13571342 0.60969618 0.66640022 0.74387985 0.54072703 0.75696533 0.50002066 0.63226900 0.79941297 0.39045113 0.65986190 0.75428418 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.91969489 0.84809689 14.23646769 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.35069747 3.36327992 12.56243672 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.28816592 5.75060363 14.49482697 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.36752006 8.15528908 12.63199655 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.92095797 1.20777017 14.46379654 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.16351007 3.45991872 12.56103504 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 8.00840330 6.38929274 15.22378111 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.19425623 8.35910011 12.76106268 9.41977626 3.77789079 15.24882577 5.26285257 2.09654989 15.18584373 5.60025871 4.98029496 16.26957096 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.90485117 1.80539019 12.90610369 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.47622711 4.24239805 13.93969732 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.92117357 3.96608431 12.02980678 2.58763380 0.69298749 8.34566869 1.44257876 0.68594761 14.90533639 0.11913981 1.41836402 7.87318064 8.72074856 2.26861460 15.44293932 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.76033601 6.70578270 13.24744803 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.64387619 9.19493212 13.84942016 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81385040 8.35997759 12.16793685 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01937621 5.24002971 15.93375906 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64199904 1.98070220 13.04363166 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 9.00334846 4.18786981 13.72580424 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86795645 4.25594626 12.05132627 7.37668040 0.95852859 8.42850966 6.49371901 0.97182754 15.25270188 4.93529930 1.82046514 7.91529682 3.80153500 1.46245093 15.48723427 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.22611431 7.01788129 13.70697284 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62397538 9.55146656 13.91987703 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74188775 8.83419096 12.16449790 7.54638465 6.06966901 8.42733008 6.60164525 5.57718124 15.11226629 5.05150353 6.64868245 7.82850569 4.20471705 5.74560947 15.87348081 5.50580653 3.34634789 16.18355389 5.23737049 2.56427842 13.59899372 8.07543594 7.56404906 16.36612416 1.20009603 3.56813573 15.75371570 1.80703308 6.33007144 14.86176114 6.27175559 5.29364852 17.75033809 3.91502631 6.01577103 18.55246273 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 5.98600321 2.19193587 13.08033839 0.75080268 0.12744440 14.49830411 7.51624791 8.35339861 16.27791004 1.46242141 2.62690321 15.80238741 1.32243499 5.94107468 15.61221111 7.24860330 5.26901721 17.73394152 4.87236132 6.16103146 18.72839125 3.80468076 6.42990551 17.67112840 -------------------------------------------------------------------------------------------------------- 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 426160. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12094. 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) : 0.4236906E+04 (-0.2386597E+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 = 46223.80378333 -Hartree energ DENC = -76329.04573671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10177836 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01042104 eigenvalues EBANDS = -1931.00284623 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.90647411 eV energy without entropy = 4236.91689515 energy(sigma->0) = 4236.90994779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4665742E+04 (-0.4568762E+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 = 46223.80378333 -Hartree energ DENC = -76329.04573671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10177836 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01802547 eigenvalues EBANDS = -6596.77305715 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.83529029 eV energy without entropy = -428.85331576 energy(sigma->0) = -428.84129878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5140247E+03 (-0.5117966E+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 = 46223.80378333 -Hartree energ DENC = -76329.04573671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10177836 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01175833 eigenvalues EBANDS = -7110.79149395 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.85999424 eV energy without entropy = -942.87175257 energy(sigma->0) = -942.86391368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1231780E+02 (-0.1227144E+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 = 46223.80378333 -Hartree energ DENC = -76329.04573671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10177836 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01174237 eigenvalues EBANDS = -7123.10928044 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.17779669 eV energy without entropy = -955.18953906 energy(sigma->0) = -955.18171081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4048182E+00 (-0.4042669E+00) number of electron 559.9999814 magnetization augmentation part 51.8781907 magnetization Broyden mixing: rms(total) = 0.81218E+01 rms(broyden)= 0.81162E+01 rms(prec ) = 0.84333E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -76329.04573671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10177836 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01173600 eigenvalues EBANDS = -7123.51409230 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.58261492 eV energy without entropy = -955.59435092 energy(sigma->0) = -955.58652692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1079705E+03 (-0.4702803E+02) number of electron 559.9999851 magnetization augmentation part 42.2383296 magnetization Broyden mixing: rms(total) = 0.37618E+01 rms(broyden)= 0.37595E+01 rms(prec ) = 0.37944E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1348 1.1348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -77632.66029805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.98227743 PAW double counting = 45901.00231883 -45504.34691182 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5772.12206388 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.61212734 eV energy without entropy = -847.62372318 energy(sigma->0) = -847.61599262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4548234E+00 (-0.1441849E+01) number of electron 559.9999853 magnetization augmentation part 41.5589919 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= 1.2785 1.2785 1.2785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -77841.04379221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.12087652 PAW double counting = 65552.94949035 -65155.95789035 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5574.75853840 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.15730393 eV energy without entropy = -847.16889976 energy(sigma->0) = -847.16116921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3336233E+00 (-0.9649122E-01) number of electron 559.9999852 magnetization augmentation part 41.7716578 magnetization Broyden mixing: rms(total) = 0.59323E+00 rms(broyden)= 0.59322E+00 rms(prec ) = 0.61055E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5565 1.0860 1.0860 2.4975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -77938.34007795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.07594612 PAW double counting = 75572.52967481 -75175.59185992 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5481.02991382 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82368062 eV energy without entropy = -846.83527645 energy(sigma->0) = -846.82754590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4918996E-01 (-0.4063437E-01) number of electron 559.9999853 magnetization augmentation part 41.6967705 magnetization Broyden mixing: rms(total) = 0.85292E-01 rms(broyden)= 0.85246E-01 rms(prec ) = 0.96101E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5001 2.5216 1.0372 1.0372 1.4045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -78063.10775187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.97137615 PAW double counting = 83395.67188311 -82999.30111252 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5361.54143570 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77449066 eV energy without entropy = -846.78608650 energy(sigma->0) = -846.77835594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5241382E-02 (-0.7325887E-02) number of electron 559.9999853 magnetization augmentation part 41.6533013 magnetization Broyden mixing: rms(total) = 0.59586E-01 rms(broyden)= 0.59556E-01 rms(prec ) = 0.67909E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3800 2.5551 1.6473 1.0250 1.0250 0.6478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -78087.04800113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.53695917 PAW double counting = 82979.12037896 -82582.71329275 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5338.20832644 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77973205 eV energy without entropy = -846.79132788 energy(sigma->0) = -846.78359732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.7988299E-03 (-0.6605621E-03) number of electron 559.9999853 magnetization augmentation part 41.6671276 magnetization Broyden mixing: rms(total) = 0.34196E-01 rms(broyden)= 0.34193E-01 rms(prec ) = 0.43157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.5017 2.2352 1.0354 1.0354 1.0133 1.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -78097.85391228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63877200 PAW double counting = 82773.72134046 -82377.23343356 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5327.58424999 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77893322 eV energy without entropy = -846.79052905 energy(sigma->0) = -846.78279849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3166060E-03 (-0.7230026E-03) number of electron 559.9999853 magnetization augmentation part 41.6671619 magnetization Broyden mixing: rms(total) = 0.11928E-01 rms(broyden)= 0.11916E-01 rms(prec ) = 0.21157E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4973 2.9305 2.5223 1.1451 1.1451 0.9071 0.9154 0.9154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -78115.70625887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.78584699 PAW double counting = 82444.50243305 -82047.94782846 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5309.94599269 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77924982 eV energy without entropy = -846.79084566 energy(sigma->0) = -846.78311510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.2790540E-02 (-0.4436597E-03) number of electron 559.9999853 magnetization augmentation part 41.6726520 magnetization Broyden mixing: rms(total) = 0.13793E-01 rms(broyden)= 0.13787E-01 rms(prec ) = 0.18002E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5006 3.1265 2.5430 1.1386 1.1386 1.1420 1.1420 0.8870 0.8870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -78128.76408857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.85627220 PAW double counting = 82343.85092544 -81947.24617684 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5297.01152275 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78204036 eV energy without entropy = -846.79363620 energy(sigma->0) = -846.78590564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3850570E-02 (-0.3068716E-03) number of electron 559.9999853 magnetization augmentation part 41.6720918 magnetization Broyden mixing: rms(total) = 0.97475E-02 rms(broyden)= 0.97388E-02 rms(prec ) = 0.12639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5824 3.4376 2.4429 2.1538 1.1277 1.1277 1.0197 0.9298 1.0013 1.0013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -78136.54906314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88498209 PAW double counting = 82389.26402849 -81992.65700210 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5289.26138643 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78589093 eV energy without entropy = -846.79748677 energy(sigma->0) = -846.78975621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4600513E-02 (-0.1153902E-03) number of electron 559.9999853 magnetization augmentation part 41.6701550 magnetization Broyden mixing: rms(total) = 0.35491E-02 rms(broyden)= 0.35432E-02 rms(prec ) = 0.55463E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7035 4.7745 2.7539 2.4877 1.0781 1.0781 1.0784 1.0784 0.9055 0.9055 0.8947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -78145.23339941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91999094 PAW double counting = 82489.86972350 -82093.27041444 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5280.60894220 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79049145 eV energy without entropy = -846.80208728 energy(sigma->0) = -846.79435672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2297363E-02 (-0.4522028E-04) number of electron 559.9999853 magnetization augmentation part 41.6686540 magnetization Broyden mixing: rms(total) = 0.37219E-02 rms(broyden)= 0.37206E-02 rms(prec ) = 0.44439E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7185 5.3274 2.8120 2.4817 1.0251 1.0251 1.2087 1.0400 1.0400 1.0962 0.9385 0.9087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -78149.95313170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92806328 PAW double counting = 82507.66296849 -82111.06787012 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5275.89536892 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79278881 eV energy without entropy = -846.80438465 energy(sigma->0) = -846.79665409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.1186721E-02 (-0.2180725E-04) number of electron 559.9999853 magnetization augmentation part 41.6687121 magnetization Broyden mixing: rms(total) = 0.25309E-02 rms(broyden)= 0.25291E-02 rms(prec ) = 0.30125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7226 5.6578 2.8090 2.4559 1.2979 1.2979 1.0030 1.0030 1.3181 1.0528 1.0528 0.8615 0.8615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -78151.28965781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92359292 PAW double counting = 82492.60850223 -82096.01439382 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.55456921 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79397553 eV energy without entropy = -846.80557137 energy(sigma->0) = -846.79784081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2445 total energy-change (2. order) :-0.7405889E-03 (-0.2998045E-05) number of electron 559.9999853 magnetization augmentation part 41.6690130 magnetization Broyden mixing: rms(total) = 0.13572E-02 rms(broyden)= 0.13570E-02 rms(prec ) = 0.17394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8715 6.8728 3.1982 2.5551 2.4865 0.9747 0.9747 1.1915 1.1915 1.0437 1.0437 0.8985 0.9494 0.9494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -78151.99570986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91981684 PAW double counting = 82480.66861193 -82084.07499166 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.84499354 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79471612 eV energy without entropy = -846.80631196 energy(sigma->0) = -846.79858140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2679 total energy-change (2. order) :-0.5788476E-03 (-0.4057283E-05) number of electron 559.9999853 magnetization augmentation part 41.6693444 magnetization Broyden mixing: rms(total) = 0.71778E-03 rms(broyden)= 0.71710E-03 rms(prec ) = 0.86833E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8647 7.1393 3.4593 2.6117 2.4839 0.9948 0.9948 1.2373 1.2373 1.0182 1.0182 0.8700 0.8700 1.0854 1.0854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -78152.75325684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91756741 PAW double counting = 82474.61025187 -82078.01750386 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.08490371 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79529497 eV energy without entropy = -846.80689080 energy(sigma->0) = -846.79916025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.1066039E-03 (-0.3077853E-05) number of electron 559.9999853 magnetization augmentation part 41.6690586 magnetization Broyden mixing: rms(total) = 0.67100E-03 rms(broyden)= 0.66995E-03 rms(prec ) = 0.74538E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8261 7.3772 3.6161 2.7986 2.4787 1.2808 1.2808 0.9890 0.9890 1.1902 0.9258 0.9258 1.0566 0.9759 0.8452 0.6620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -78152.89935658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92018520 PAW double counting = 82476.35722497 -82079.76451959 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5272.94148573 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79540157 eV energy without entropy = -846.80699741 energy(sigma->0) = -846.79926685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3989237E-04 (-0.3342238E-06) number of electron 559.9999853 magnetization augmentation part 41.6691891 magnetization Broyden mixing: rms(total) = 0.60598E-03 rms(broyden)= 0.60594E-03 rms(prec ) = 0.65154E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8402 7.4781 3.8249 2.8210 2.4574 1.7972 1.2156 1.2156 0.9763 0.9763 1.0578 1.0578 0.8801 0.8801 0.8696 0.9677 0.9677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -78152.94654983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92017931 PAW double counting = 82475.81599266 -82079.22216947 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5272.89544429 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79544146 eV energy without entropy = -846.80703730 energy(sigma->0) = -846.79930674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2128575E-04 (-0.2205330E-06) number of electron 559.9999853 magnetization augmentation part 41.6692411 magnetization Broyden mixing: rms(total) = 0.28176E-03 rms(broyden)= 0.28166E-03 rms(prec ) = 0.31230E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9116 7.8739 4.7383 2.9424 2.5028 2.2515 0.9945 0.9945 1.2398 1.2398 1.0390 1.0390 1.0159 1.0159 0.8518 0.8518 0.9528 0.9528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -78152.98308059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92063234 PAW double counting = 82478.12470006 -82081.53020977 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5272.86005494 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79546275 eV energy without entropy = -846.80705859 energy(sigma->0) = -846.79932803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.7067902E-05 (-0.1678609E-06) number of electron 559.9999853 magnetization augmentation part 41.6692411 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46223.80378333 -Hartree energ DENC = -78153.02997167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92124685 PAW double counting = 82478.56670830 -82081.97198916 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5272.81401429 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79546982 eV energy without entropy = -846.80706565 energy(sigma->0) = -846.79933510 -------------------------------------------------------------------------------------------------------- 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 -90.3149 2 -90.2999 3 -90.2391 4 -89.9518 5 -90.0510 6 -90.2188 7 -90.4068 8 -90.1711 9 -90.2376 10 -90.1694 11 -89.9275 12 -90.4435 13 -90.2075 14 -90.3323 15 -90.4561 16 -90.2816 17 -91.2094 18 -89.9657 19 -90.3952 20 -90.1903 21 -90.4782 22 -90.2369 23 -90.1679 24 -90.6552 25 -89.9482 26 -90.5893 27 -90.1856 28 -91.2043 29 -90.7744 30 -90.6624 31 -90.5310 32 -75.4434 33 -76.3461 34 -76.1503 35 -76.0058 36 -76.4529 37 -76.1133 38 -76.1406 39 -75.9040 40 -76.0590 41 -76.2456 42 -76.0675 43 -75.6853 44 -76.1967 45 -76.3108 46 -76.2001 47 -76.7619 48 -75.4676 49 -75.9727 50 -76.1002 51 -76.1531 52 -76.4255 53 -76.1805 54 -76.1588 55 -76.2095 56 -76.0488 57 -76.3442 58 -76.0497 59 -76.3489 60 -76.1134 61 -76.0653 62 -76.5158 63 -75.4737 64 -76.5153 65 -76.1328 66 -76.9462 67 -76.5056 68 -76.4264 69 -76.1141 70 -76.6256 71 -76.0700 72 -76.3640 73 -76.0540 74 -76.5347 75 -76.2732 76 -76.7936 77 -76.2897 78 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----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.030925 0.119927 0.054894 3.62532 1.19678 7.19420 -0.075371 -0.051385 -0.079807 2.91969 0.84810 14.23647 -0.043467 0.030907 0.023577 0.96230 3.86229 3.50492 -0.005511 -0.034302 -0.024816 0.89405 3.71081 10.83523 -0.023782 0.515224 -0.555364 3.40850 3.60253 5.35461 -0.014702 0.021012 -0.082299 3.35070 3.36328 12.56244 -0.073164 0.020204 0.043191 1.23929 6.13935 8.94711 -0.104822 -0.190784 0.232935 3.68274 6.07182 7.18273 -0.029632 -0.002304 0.040627 3.28817 5.75060 14.49483 -0.060363 0.021309 -0.030393 1.08982 8.71998 3.43246 -0.001060 -0.011954 -0.038847 0.84398 8.52481 10.85858 0.450360 -0.350486 -0.012199 3.48793 8.48349 5.35145 -0.014876 -0.034654 -0.087137 3.36752 8.15529 12.63200 -0.029721 -0.078254 0.092065 6.07189 1.67656 9.05853 0.024701 -0.035253 -0.220803 8.45604 0.95268 7.21879 0.071168 -0.031827 -0.113829 7.92096 1.20777 14.46380 0.008044 0.024519 -0.000364 5.79779 3.58460 3.47826 0.035314 -0.017190 -0.017131 5.83046 4.12716 10.79817 -0.222931 0.871787 -0.172346 8.23616 3.37556 5.37470 0.018752 0.061619 -0.086707 8.16351 3.45992 12.56104 -0.027218 -0.013024 -0.027730 6.14379 6.60354 9.02142 -0.060189 -0.089270 0.111374 8.51838 5.88055 7.14556 0.063136 0.023142 0.027951 8.00840 6.38929 15.22378 0.018586 -0.027928 -0.109761 5.86898 8.46188 3.45629 0.038290 -0.002349 0.003192 5.73321 9.00119 10.85066 0.387509 -0.672442 0.574610 8.33456 8.27454 5.30321 0.004774 0.001428 -0.110637 8.19426 8.35910 12.76106 0.004743 -0.047719 -0.036367 9.41978 3.77789 15.24883 -0.013610 -0.003375 0.062766 5.26285 2.09655 15.18584 0.012596 0.086891 0.061909 5.60026 4.98029 16.26957 0.217686 -0.026780 -0.122380 0.68013 0.15666 2.41968 -0.010217 -0.017158 0.017697 0.77674 0.28839 10.27115 -0.081428 -0.048042 0.047103 2.92021 2.35439 6.28671 0.005585 0.004557 0.037986 2.90485 1.80539 12.90610 -0.007732 -0.038224 0.044057 1.48725 2.62644 2.51923 0.005841 0.038205 0.011190 1.50449 2.70336 9.72062 -0.033480 -0.184554 -0.094006 4.05737 4.77897 6.27447 0.024363 -0.073977 -0.009269 3.47623 4.24240 13.93970 0.079655 -0.035486 -0.011180 4.51547 3.01862 4.31122 0.030462 -0.022614 0.011841 4.35234 3.66185 11.25916 -0.433010 -0.657326 1.144789 2.15280 4.25210 4.55288 -0.038284 0.019707 0.019683 1.92117 3.96608 12.02981 -0.001124 0.021421 -0.042680 2.58763 0.69299 8.34567 0.019962 -0.007076 -0.010633 1.44258 0.68595 14.90534 0.000366 0.007891 -0.002182 0.11914 1.41836 7.87318 -0.031453 0.019575 -0.013578 8.72075 2.26861 15.44294 0.016738 -0.007807 -0.015572 0.47749 5.07869 2.56876 -0.005296 -0.015008 0.025336 0.67346 5.14452 10.10211 -0.279588 0.159069 -0.461034 2.98699 7.24018 6.28258 -0.013024 0.050623 -0.009414 3.76034 6.70578 13.24745 0.003833 0.005323 -0.028303 1.59822 7.43957 2.49717 0.003568 0.001226 0.019932 1.38621 7.59228 9.65365 -0.056007 0.125107 -0.041599 4.09230 9.67716 6.28416 0.020444 -0.024576 0.025377 3.64388 9.19493 13.84942 0.011049 0.057181 0.010580 4.62673 7.89546 4.34654 0.013574 0.004344 0.029950 4.26854 8.48829 11.32903 0.253464 0.008454 -0.174073 2.25809 9.11915 4.50065 -0.017651 0.026569 0.030780 1.81385 8.35998 12.16794 -0.020555 0.042325 -0.027927 2.68258 5.63446 8.39551 0.066868 0.019501 -0.072148 0.26254 6.26723 7.65904 -0.017228 0.058776 -0.084536 9.01938 5.24003 15.93376 -0.062283 0.041021 -0.020616 5.41966 9.63397 2.44706 0.011066 -0.015295 0.010549 5.59094 0.79048 10.34187 0.075840 -0.061703 0.261896 7.94797 1.90773 6.00750 -0.025638 0.021693 0.043689 7.64200 1.98070 13.04363 0.000665 -0.005707 0.020292 6.32127 2.31611 2.53522 -0.016804 0.021873 0.009178 6.40232 3.17232 9.60885 0.081722 -0.059346 0.198206 8.54868 4.34355 6.64167 -0.013981 -0.090652 -0.034447 9.00335 4.18787 13.72580 0.033459 0.020120 -0.026976 9.48451 3.21744 4.35364 0.050599 -0.033779 0.001772 9.20524 3.18990 11.41077 1.064108 -0.322885 -1.712464 6.96219 3.95791 4.55639 -0.040992 0.012224 0.015208 6.86796 4.25595 12.05133 -0.011560 -0.001653 -0.012836 7.37668 0.95853 8.42851 -0.091376 0.025610 0.085936 6.49372 0.97183 15.25270 -0.028899 -0.024656 -0.065336 4.93530 1.82047 7.91530 0.076299 0.014449 0.091793 3.80153 1.46245 15.48723 0.008044 -0.016643 -0.037730 5.38295 4.77343 2.47535 -0.004730 -0.003170 -0.005584 5.71103 5.65066 10.26152 -0.204084 0.064825 -0.345603 8.03299 6.78748 5.88898 -0.033334 0.041382 0.001922 8.22611 7.01788 13.70697 0.064030 0.005240 0.008940 6.36138 7.17899 2.51733 0.011712 0.020055 0.012589 6.30128 8.10329 9.62575 -0.010414 0.131934 -0.043818 8.65088 9.21306 6.59520 0.010684 -0.022145 0.022553 8.62398 9.55147 13.91988 0.021700 0.054711 -0.021070 9.58184 8.14126 4.28272 0.060914 -0.025905 0.016262 9.10970 8.08260 11.38462 -0.663120 0.551537 1.593306 7.06457 8.87128 4.48811 -0.055792 0.041715 -0.001446 6.74189 8.83419 12.16450 0.032584 0.014784 0.031352 7.54638 6.06967 8.42733 -0.025892 -0.006754 -0.002856 6.60165 5.57718 15.11227 -0.002855 -0.101952 -0.081462 5.05150 6.64868 7.82851 0.009249 0.023720 -0.043726 4.20472 5.74561 15.87348 -0.063194 0.091235 0.093564 5.50581 3.34635 16.18355 0.093408 0.026914 -0.101602 5.23737 2.56428 13.59899 0.020274 -0.071316 0.001356 8.07544 7.56405 16.36612 -0.042677 -0.091061 -0.054607 1.20010 3.56814 15.75372 0.034092 -0.028072 -0.000559 1.80703 6.33007 14.86176 0.024410 -0.065077 0.062844 6.27176 5.29365 17.75034 0.004098 0.053753 -0.310797 3.91503 6.01577 18.55246 0.028459 0.464333 0.229447 0.98784 1.10046 2.51593 0.003664 -0.013987 -0.013300 1.92887 2.91052 1.70251 0.007776 -0.014475 -0.006155 0.91756 5.97300 2.56970 0.009936 0.008200 -0.011364 2.02938 7.68826 1.66312 0.000494 -0.016970 0.005534 5.75480 0.82636 2.53414 0.004058 -0.012435 -0.027711 6.69750 2.58163 1.68004 0.000223 -0.010400 0.001641 5.75744 5.69562 2.54052 0.013166 0.015055 -0.011398 6.75099 7.43171 1.66419 0.004968 -0.020790 0.005355 5.98600 2.19194 13.08034 0.008616 0.017714 -0.066980 0.75080 0.12744 14.49830 0.025126 -0.001865 -0.009502 7.51625 8.35340 16.27791 0.001619 -0.039341 -0.048524 1.46242 2.62690 15.80239 0.059257 -0.032500 0.014050 1.32243 5.94107 15.61221 0.068092 0.022447 0.071022 7.24860 5.26902 17.73394 -0.077315 0.091550 0.075106 4.87236 6.16103 18.72839 -0.424538 -0.193356 0.079313 3.80468 6.42991 17.67113 -0.220799 -0.108899 0.275455 ----------------------------------------------------------------------------------- total drift: 0.031223 0.072565 0.020521 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.7954698158 eV energy without entropy= -846.8070656542 energy(sigma->0) = -846.79933510 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.151 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 0.969 0.493 2.085 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.112 13 0.619 0.975 0.508 2.102 14 0.623 0.985 0.516 2.123 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 0.986 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 0.943 0.466 2.028 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 0.900 0.439 1.941 29 0.625 0.960 0.477 2.063 30 0.628 0.975 0.492 2.095 31 0.622 0.957 0.478 2.057 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 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 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 1.238 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 4.228 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.989 0.007 4.237 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 2.946 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 2.997 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 2.954 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.220 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 2.949 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.239 2.960 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 2.983 0.007 4.230 93 1.231 3.007 0.005 4.242 94 1.236 2.978 0.006 4.219 95 1.233 2.990 0.005 4.229 96 1.244 2.984 0.010 4.239 97 1.243 2.955 0.011 4.208 98 1.246 2.960 0.011 4.216 99 1.243 2.962 0.010 4.215 100 1.245 2.951 0.011 4.207 101 1.252 2.931 0.015 4.198 102 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 0.152 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 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 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 108.13 239.29 16.11 363.54 total amount of memory used by VASP MPI-rank0 426160. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12094. 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): 1051.765 User time (sec): 858.837 System time (sec): 192.928 Elapsed time (sec): 1052.246 Maximum memory used (kb): 944244. Average memory used (kb): N/A Minor page faults: 298291 Major page faults: 0 Voluntary context switches: 22280