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 03:14:13 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 0.299 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 0.338 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.65 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 0.345 0.837 0.539- 57 1.62 51 1.62 55 1.63 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- 82 1.64 90 1.64 88 1.67 86 1.72 29 0.967 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.68 30 0.540 0.215 0.648- 95 1.62 78 1.62 96 1.66 76 1.67 31 0.576 0.512 0.694- 95 1.64 92 1.64 94 1.65 100 1.65 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 1.68 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 1.63 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 0.925 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 0.204 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 0.151 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 0.845 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 1.67 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 0.678 0.572 0.644- 24 1.63 31 1.64 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.432 0.591 0.677- 31 1.65 10 1.65 95 0.566 0.344 0.691- 30 1.62 31 1.64 96 0.537 0.263 0.580- 110 0.98 30 1.66 97 0.828 0.776 0.699- 112 0.97 24 1.64 98 0.123 0.366 0.672- 113 0.98 29 1.62 99 0.186 0.649 0.635- 114 0.98 10 1.63 100 0.644 0.546 0.757- 115 0.98 31 1.65 101 0.401 0.616 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 0.772 0.857 0.695- 97 0.97 113 0.150 0.270 0.675- 98 0.98 114 0.137 0.610 0.667- 99 0.98 115 0.744 0.541 0.756- 100 0.98 116 0.499 0.633 0.800- 101 0.98 117 0.385 0.660 0.756- 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 0.299409990 0.087192850 0.607611370 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343904000 0.345218250 0.536221610 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.337603730 0.590259530 0.618621050 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345406750 0.836797910 0.539201460 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.812815060 0.124063760 0.617396420 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.837772170 0.355220780 0.536135090 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.822346710 0.655536580 0.649599440 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840895910 0.857748440 0.544635070 0.966809070 0.387780400 0.650950190 0.540065610 0.215404680 0.648187090 0.575606520 0.511697010 0.694278520 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.297748950 0.185365960 0.550868750 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.356951860 0.434956090 0.595136390 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.197207670 0.407095620 0.513489590 0.265553040 0.071117070 0.356231120 0.147977380 0.070234200 0.636189320 0.012226590 0.145558030 0.336063180 0.894885350 0.232839180 0.659247020 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.385648790 0.688101320 0.565273960 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.373788400 0.943578980 0.591221690 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.185950030 0.858034810 0.519360300 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.925404410 0.537675770 0.680238370 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784154530 0.203629700 0.556889470 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.924233880 0.429935060 0.585815740 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704784850 0.436778980 0.514381740 0.757023620 0.098367930 0.359767150 0.666208870 0.099822880 0.650974750 0.506479600 0.186823210 0.337860890 0.389795510 0.150596720 0.660915100 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.844585940 0.720330070 0.584953260 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.885227600 0.980364820 0.594149400 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691881620 0.906541420 0.519233680 0.774439330 0.622893030 0.359716800 0.677783910 0.571798100 0.644360800 0.518404930 0.682313640 0.334156250 0.431635250 0.590579390 0.677445140 0.565739040 0.343748570 0.690612070 0.536972480 0.262562760 0.580321990 0.828389300 0.775655680 0.698578250 0.123417130 0.366176380 0.672450650 0.186015130 0.649407070 0.634568020 0.643895960 0.546173900 0.757029030 0.401088790 0.615605030 0.792339120 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 0.614060030 0.224978650 0.558178340 0.076877890 0.013009440 0.618833850 0.771642480 0.857215070 0.694669050 0.150468100 0.269593010 0.674524840 0.137117180 0.609610270 0.666942310 0.744077050 0.541392550 0.756434050 0.498683850 0.632847150 0.799878670 0.385480320 0.660425210 0.755603620 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 0.29940999 0.08719285 0.60761137 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34390400 0.34521825 0.53622161 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33760373 0.59025953 0.61862105 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34540675 0.83679791 0.53920146 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81281506 0.12406376 0.61739642 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83777217 0.35522078 0.53613509 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82234671 0.65553658 0.64959944 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84089591 0.85774844 0.54463507 0.96680907 0.38778040 0.65095019 0.54006561 0.21540468 0.64818709 0.57560652 0.51169701 0.69427852 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.29774895 0.18536596 0.55086875 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35695186 0.43495609 0.59513639 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19720767 0.40709562 0.51348959 0.26555304 0.07111707 0.35623112 0.14797738 0.07023420 0.63618932 0.01222659 0.14555803 0.33606318 0.89488535 0.23283918 0.65924702 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38564879 0.68810132 0.56527396 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37378840 0.94357898 0.59122169 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18595003 0.85803481 0.51936030 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92540441 0.53767577 0.68023837 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78415453 0.20362970 0.55688947 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92423388 0.42993506 0.58581574 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70478485 0.43677898 0.51438174 0.75702362 0.09836793 0.35976715 0.66620887 0.09982288 0.65097475 0.50647960 0.18682321 0.33786089 0.38979551 0.15059672 0.66091510 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.84458594 0.72033007 0.58495326 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88522760 0.98036482 0.59414940 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69188162 0.90654142 0.51923368 0.77443933 0.62289303 0.35971680 0.67778391 0.57179810 0.64436080 0.51840493 0.68231364 0.33415625 0.43163525 0.59057939 0.67744514 0.56573904 0.34374857 0.69061207 0.53697248 0.26256276 0.58032199 0.82838930 0.77565568 0.69857825 0.12341713 0.36617638 0.67245065 0.18601513 0.64940707 0.63456802 0.64389596 0.54617390 0.75702903 0.40108879 0.61560503 0.79233912 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 0.61406003 0.22497865 0.55817834 0.07687789 0.01300944 0.61883385 0.77164248 0.85721507 0.69466905 0.15046810 0.26959301 0.67452484 0.13711718 0.60961027 0.66694231 0.74407705 0.54139255 0.75643405 0.49868385 0.63284715 0.79987867 0.38548032 0.66042521 0.75560362 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.91754675 0.84963503 14.23492474 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.35111063 3.36391710 12.56242829 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.28971878 5.75167774 14.49285600 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.36575390 8.15402661 12.63223926 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.92033005 1.20891698 14.46416576 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.16352011 3.46138495 12.56040133 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 8.01320949 6.38775821 15.21860781 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.19395883 8.35817528 12.75953614 9.42089696 3.77865631 15.25025275 5.26257212 2.09897213 15.18551972 5.60889412 4.98613941 16.26533500 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.90136105 1.80626523 12.90557680 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.47825315 4.23835133 13.94266490 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.92165464 3.96686999 12.02986980 2.58763380 0.69298749 8.34566869 1.44193894 0.68438452 14.90443981 0.11913981 1.41836402 7.87318064 8.72004921 2.26885948 15.44462823 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.75788522 6.70507945 13.24305745 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.64231378 9.19453553 13.85095256 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81195660 8.36096576 12.16740691 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01743670 5.23928476 15.93640686 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64105267 1.98423296 13.04662830 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 9.00603068 4.18942480 13.72430370 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86764911 4.25611415 12.05077080 7.37668040 0.95852859 8.42850966 6.49175242 0.97270609 15.25082813 4.93529930 1.82046514 7.91529682 3.79829218 1.46746263 15.48370747 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.22991567 7.01912671 13.70409779 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62594101 9.55298852 13.91954202 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74191591 8.83362969 12.16444050 7.54638465 6.06966901 8.42733008 6.60454331 5.57178366 15.09587863 5.05150353 6.64868245 7.82850569 4.20599200 5.75479456 15.87096796 5.51274224 3.34959607 16.17943858 5.23243168 2.55849555 13.59559788 8.07209042 7.55823716 16.36606770 1.20261601 3.56813982 15.75395864 1.81259095 6.32803030 14.86645651 6.27432828 5.32209326 17.73543387 3.90833752 5.99865241 18.56266735 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 5.98359743 2.19226396 13.07682353 0.74912276 0.12676815 14.49784141 7.51913125 8.35297795 16.27448421 1.46620932 2.62700056 15.80255210 1.33611368 5.94023755 15.62491102 7.25052488 5.27550225 17.72149486 4.85933501 6.16666514 18.73930152 3.75624359 6.43539458 17.70203982 -------------------------------------------------------------------------------------------------------- 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 1353 (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) : 0.4236674E+04 (-0.2386569E+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 = 46248.37624284 -Hartree energ DENC = -76353.94559170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07492833 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01135191 eigenvalues EBANDS = -1930.88057166 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.67357230 eV energy without entropy = 4236.68492421 energy(sigma->0) = 4236.67735627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.4665374E+04 (-0.4568265E+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 = 46248.37624284 -Hartree energ DENC = -76353.94559170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07492833 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01787782 eigenvalues EBANDS = -6596.28330210 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.69992841 eV energy without entropy = -428.71780623 energy(sigma->0) = -428.70588768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5141764E+03 (-0.5119378E+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 = 46248.37624284 -Hartree energ DENC = -76353.94559170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07492833 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01183656 eigenvalues EBANDS = -7110.45362828 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.87629585 eV energy without entropy = -942.88813241 energy(sigma->0) = -942.88024137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1233102E+02 (-0.1228425E+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 = 46248.37624284 -Hartree energ DENC = -76353.94559170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07492833 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01181748 eigenvalues EBANDS = -7122.78462947 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.20731612 eV energy without entropy = -955.21913359 energy(sigma->0) = -955.21125528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) :-0.4055878E+00 (-0.4050436E+00) number of electron 559.9999695 magnetization augmentation part 51.8779611 magnetization Broyden mixing: rms(total) = 0.81210E+01 rms(broyden)= 0.81154E+01 rms(prec ) = 0.84326E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46248.37624284 -Hartree energ DENC = -76353.94559170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.07492833 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01180819 eigenvalues EBANDS = -7123.19020797 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.61290390 eV energy without entropy = -955.62471209 energy(sigma->0) = -955.61683997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1079688E+03 (-0.4703555E+02) number of electron 559.9999748 magnetization augmentation part 42.2379700 magnetization Broyden mixing: rms(total) = 0.37614E+01 rms(broyden)= 0.37591E+01 rms(prec ) = 0.37941E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1347 1.1347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46248.37624284 -Hartree energ DENC = -77658.20112019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.95356184 PAW double counting = 45896.67365637 -45500.01863257 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5771.15654083 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.64406570 eV energy without entropy = -847.65566155 energy(sigma->0) = -847.64793099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.4560969E+00 (-0.1442091E+01) number of electron 559.9999751 magnetization augmentation part 41.5579352 magnetization Broyden mixing: rms(total) = 0.14609E+01 rms(broyden)= 0.14607E+01 rms(prec ) = 0.14889E+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 = 46248.37624284 -Hartree energ DENC = -77867.06121318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.08974108 PAW double counting = 65540.90334853 -65143.91210249 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5573.31275243 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.18796883 eV energy without entropy = -847.19956466 energy(sigma->0) = -847.19183411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3347032E+00 (-0.9659266E-01) number of electron 559.9999750 magnetization augmentation part 41.7718004 magnetization Broyden mixing: rms(total) = 0.59306E+00 rms(broyden)= 0.59304E+00 rms(prec ) = 0.61041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 1.0862 1.0862 2.4984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46248.37624284 -Hartree energ DENC = -77964.79608887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.04292750 PAW double counting = 75559.07227141 -75162.13102564 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5479.14635967 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.85326560 eV energy without entropy = -846.86486144 energy(sigma->0) = -846.85713088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.5009416E-01 (-0.4078524E-01) number of electron 559.9999750 magnetization augmentation part 41.6963386 magnetization Broyden mixing: rms(total) = 0.85255E-01 rms(broyden)= 0.85209E-01 rms(prec ) = 0.96126E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5002 2.5214 1.0373 1.0373 1.4048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46248.37624284 -Hartree energ DENC = -78090.27519142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.94851276 PAW double counting = 83381.81332102 -82985.44218952 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5358.95263393 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80317144 eV energy without entropy = -846.81476728 energy(sigma->0) = -846.80703672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.4914989E-02 (-0.7284002E-02) number of electron 559.9999750 magnetization augmentation part 41.6532747 magnetization Broyden mixing: rms(total) = 0.59428E-01 rms(broyden)= 0.59398E-01 rms(prec ) = 0.67834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3811 2.5548 1.6521 1.0258 1.0258 0.6473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46248.37624284 -Hartree energ DENC = -78114.32237573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.50835431 PAW double counting = 82960.21417419 -82563.80658463 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5335.50666422 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80808643 eV energy without entropy = -846.81968227 energy(sigma->0) = -846.81195171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) : 0.9615635E-03 (-0.6569623E-03) number of electron 559.9999750 magnetization augmentation part 41.6669668 magnetization Broyden mixing: rms(total) = 0.33996E-01 rms(broyden)= 0.33993E-01 rms(prec ) = 0.43052E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4733 2.5008 2.2440 1.0344 1.0344 1.0131 1.0131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46248.37624284 -Hartree energ DENC = -78125.34386625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61236103 PAW double counting = 82753.69166906 -82357.20334839 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5324.66894998 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80712487 eV energy without entropy = -846.81872070 energy(sigma->0) = -846.81099015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.1359860E-03 (-0.7251531E-03) number of electron 559.9999750 magnetization augmentation part 41.6671346 magnetization Broyden mixing: rms(total) = 0.11897E-01 rms(broyden)= 0.11884E-01 rms(prec ) = 0.21182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 2.9338 2.5223 1.1455 1.1455 0.9052 0.9176 0.9176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46248.37624284 -Hartree energ DENC = -78143.43712029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75957675 PAW double counting = 82425.52048064 -82028.96535384 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5306.78985378 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80726085 eV energy without entropy = -846.81885669 energy(sigma->0) = -846.81112613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.2712543E-02 (-0.4442565E-03) number of electron 559.9999750 magnetization augmentation part 41.6725359 magnetization Broyden mixing: rms(total) = 0.13758E-01 rms(broyden)= 0.13753E-01 rms(prec ) = 0.17998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5012 3.1275 2.5427 1.1410 1.1410 1.1429 1.1429 0.8859 0.8859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46248.37624284 -Hartree energ DENC = -78156.66582161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.83096881 PAW double counting = 82326.93796556 -81930.33336743 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5293.68472839 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80997340 eV energy without entropy = -846.82156924 energy(sigma->0) = -846.81383868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.3801938E-02 (-0.3028857E-03) number of electron 559.9999750 magnetization augmentation part 41.6719100 magnetization Broyden mixing: rms(total) = 0.96940E-02 rms(broyden)= 0.96853E-02 rms(prec ) = 0.12617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5898 3.4613 2.4332 2.1968 1.1312 1.1312 1.0212 0.9209 1.0063 1.0063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46248.37624284 -Hartree energ DENC = -78164.55109849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86009265 PAW double counting = 82373.31384094 -81976.70721028 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5285.83440982 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81377533 eV energy without entropy = -846.82537118 energy(sigma->0) = -846.81764061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4667294E-02 (-0.1186942E-03) number of electron 559.9999750 magnetization augmentation part 41.6699583 magnetization Broyden mixing: rms(total) = 0.36161E-02 rms(broyden)= 0.36101E-02 rms(prec ) = 0.55522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7066 4.7924 2.7593 2.4874 1.0780 1.0780 1.0807 1.0807 0.9090 0.9090 0.8915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46248.37624284 -Hartree energ DENC = -78173.53433867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89601619 PAW double counting = 82475.09307629 -82078.49396876 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5276.88423735 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81844263 eV energy without entropy = -846.83003847 energy(sigma->0) = -846.82230791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2222084E-02 (-0.4447203E-04) number of electron 559.9999750 magnetization augmentation part 41.6684800 magnetization Broyden mixing: rms(total) = 0.37324E-02 rms(broyden)= 0.37311E-02 rms(prec ) = 0.44518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7150 5.3221 2.8101 2.4808 1.0186 1.0186 1.0408 1.0408 1.1720 1.1136 0.8910 0.9566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46248.37624284 -Hartree energ DENC = -78178.14812171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.90343257 PAW double counting = 82491.13056798 -82094.53556081 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5272.27599242 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82066471 eV energy without entropy = -846.83226055 energy(sigma->0) = -846.82452999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1167951E-02 (-0.2112841E-04) number of electron 559.9999750 magnetization augmentation part 41.6685936 magnetization Broyden mixing: rms(total) = 0.25096E-02 rms(broyden)= 0.25078E-02 rms(prec ) = 0.30015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7256 5.6538 2.8046 2.4543 1.3405 1.3405 0.9993 0.9993 1.2686 1.0554 1.0554 0.8674 0.8674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46248.37624284 -Hartree energ DENC = -78179.44649017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89889342 PAW double counting = 82476.08527749 -82079.49109409 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5270.97342899 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82183266 eV energy without entropy = -846.83342851 energy(sigma->0) = -846.82569794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2409 total energy-change (2. order) :-0.7642148E-03 (-0.2942656E-05) number of electron 559.9999750 magnetization augmentation part 41.6688742 magnetization Broyden mixing: rms(total) = 0.13366E-02 rms(broyden)= 0.13363E-02 rms(prec ) = 0.17265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8724 6.8875 3.2132 2.5635 2.4678 0.9721 0.9721 1.1874 1.1874 1.0461 1.0461 0.8884 0.9547 0.9547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46248.37624284 -Hartree energ DENC = -78180.16820729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89525072 PAW double counting = 82464.17257828 -82067.57891443 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5270.24831384 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82259688 eV energy without entropy = -846.83419272 energy(sigma->0) = -846.82646216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5862901E-03 (-0.4080801E-05) number of electron 559.9999750 magnetization augmentation part 41.6692057 magnetization Broyden mixing: rms(total) = 0.72799E-03 rms(broyden)= 0.72733E-03 rms(prec ) = 0.87876E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8662 7.1364 3.4533 2.6048 2.4866 0.9934 0.9934 1.2522 1.2522 1.0220 1.0220 0.8726 0.8726 1.0828 1.0828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46248.37624284 -Hartree energ DENC = -78180.93426232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89293376 PAW double counting = 82458.33322911 -82061.74049753 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5269.47959586 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82318317 eV energy without entropy = -846.83477901 energy(sigma->0) = -846.82704845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.1086095E-03 (-0.3142638E-05) number of electron 559.9999750 magnetization augmentation part 41.6689032 magnetization Broyden mixing: rms(total) = 0.67271E-03 rms(broyden)= 0.67162E-03 rms(prec ) = 0.74711E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8265 7.3801 3.6002 2.7976 2.4796 1.2883 1.2883 0.9884 0.9884 1.1535 1.0828 0.9169 0.9169 0.9789 0.8213 0.7165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46248.37624284 -Hartree energ DENC = -78181.07490419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89567270 PAW double counting = 82459.84667356 -82063.25396074 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5269.34178279 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82329178 eV energy without entropy = -846.83488762 energy(sigma->0) = -846.82715706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3917535E-04 (-0.3480702E-06) number of electron 559.9999750 magnetization augmentation part 41.6690472 magnetization Broyden mixing: rms(total) = 0.60417E-03 rms(broyden)= 0.60413E-03 rms(prec ) = 0.65010E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8342 7.4676 3.7882 2.8128 2.4607 1.6967 1.2432 1.2432 1.0585 1.0585 0.8669 0.8860 0.8860 0.9680 0.9680 0.9714 0.9714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46248.37624284 -Hartree energ DENC = -78181.11965541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89552234 PAW double counting = 82459.25310646 -82062.65927754 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5269.29803646 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82333095 eV energy without entropy = -846.83492680 energy(sigma->0) = -846.82719623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2091591E-04 (-0.2162466E-06) number of electron 559.9999750 magnetization augmentation part 41.6690978 magnetization Broyden mixing: rms(total) = 0.28272E-03 rms(broyden)= 0.28261E-03 rms(prec ) = 0.31440E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9129 7.8990 4.7389 2.9402 2.4985 2.2241 0.9950 0.9950 1.2568 1.2568 1.0100 1.0100 1.0328 1.0328 0.8576 0.8576 0.9574 0.9574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46248.37624284 -Hartree energ DENC = -78181.15281304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89597419 PAW double counting = 82461.44243623 -82064.84799181 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5269.26596710 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82335187 eV energy without entropy = -846.83494771 energy(sigma->0) = -846.82721715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.7728442E-05 (-0.1675227E-06) number of electron 559.9999750 magnetization augmentation part 41.6690978 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46248.37624284 -Hartree energ DENC = -78181.20162783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89660081 PAW double counting = 82461.96045186 -82065.36575238 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5269.21804173 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.82335960 eV energy without entropy = -846.83495544 energy(sigma->0) = -846.82722488 -------------------------------------------------------------------------------------------------------- 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 -90.3071 2 -90.2949 3 -90.2146 4 -89.9513 5 -90.0437 6 -90.2162 7 -90.3879 8 -90.1643 9 -90.2328 10 -90.1423 11 -89.9272 12 -90.4313 13 -90.2049 14 -90.3237 15 -90.4494 16 -90.2768 17 -91.1959 18 -89.9654 19 -90.3862 20 -90.1878 21 -90.4693 22 -90.2302 23 -90.1634 24 -90.6572 25 -89.9480 26 -90.5804 27 -90.1831 28 -91.1939 29 -90.7793 30 -90.6543 31 -90.5133 32 -75.4442 33 -76.3356 34 -76.1465 35 -75.9804 36 -76.4536 37 -76.1054 38 -76.1369 39 -75.8811 40 -76.0576 41 -76.2351 42 -76.0659 43 -75.6719 44 -76.1901 45 -76.2923 46 -76.1941 47 -76.7501 48 -75.4681 49 -75.9652 50 -76.0964 51 -76.1571 52 -76.4265 53 -76.1723 54 -76.1550 55 -76.1851 56 -76.0474 57 -76.3264 58 -76.0481 59 -76.3433 60 -76.1073 61 -76.0599 62 -76.5276 63 -75.4746 64 -76.5075 65 -76.1293 66 -76.9358 67 -76.5065 68 -76.4191 69 -76.1103 70 -76.6102 71 -76.0685 72 -76.3574 73 -76.0525 74 -76.5302 75 -76.2674 76 -76.7803 77 -76.2840 78 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----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.030437 0.117785 0.061132 3.62532 1.19678 7.19420 -0.075799 -0.051610 -0.075255 2.91755 0.84964 14.23492 -0.012486 -0.008366 0.005635 0.96230 3.86229 3.50492 -0.005567 -0.034489 -0.020805 0.89405 3.71081 10.83523 -0.007214 0.517676 -0.539831 3.40850 3.60253 5.35461 -0.014686 0.020767 -0.078114 3.35111 3.36392 12.56243 -0.075751 -0.019049 0.068233 1.23929 6.13935 8.94711 -0.104566 -0.189777 0.236540 3.68274 6.07182 7.18273 -0.029467 -0.002170 0.044836 3.28972 5.75168 14.49286 0.071292 -0.095536 -0.007000 1.08982 8.71998 3.43246 -0.001181 -0.012011 -0.034572 0.84398 8.52481 10.85858 0.424348 -0.341630 -0.040609 3.48793 8.48349 5.35145 -0.014855 -0.034742 -0.082761 3.36575 8.15403 12.63224 -0.017232 0.040247 0.058504 6.07189 1.67656 9.05853 0.024093 -0.035075 -0.217683 8.45604 0.95268 7.21879 0.072058 -0.031372 -0.109717 7.92033 1.20892 14.46417 0.019326 0.002187 0.005005 5.79779 3.58460 3.47826 0.035115 -0.017328 -0.012916 5.83046 4.12716 10.79817 -0.237671 0.872072 -0.184234 8.23616 3.37556 5.37470 0.018780 0.061031 -0.082629 8.16352 3.46138 12.56040 -0.007001 -0.003495 0.021858 6.14379 6.60354 9.02142 -0.061867 -0.088986 0.115374 8.51838 5.88055 7.14556 0.063691 0.023527 0.031651 8.01321 6.38776 15.21861 -0.127508 -0.063366 -0.111689 5.86898 8.46188 3.45629 0.038160 -0.002419 0.007575 5.73321 9.00119 10.85066 0.368749 -0.676088 0.577913 8.33456 8.27454 5.30321 0.004796 0.001047 -0.106391 8.19396 8.35818 12.75954 0.037145 0.042611 -0.026394 9.42090 3.77866 15.25025 -0.008875 -0.044021 -0.000829 5.26257 2.09897 15.18552 -0.032301 0.065036 -0.001851 5.60889 4.98614 16.26533 -0.095824 0.038294 -0.375991 0.68013 0.15666 2.41968 -0.010332 -0.016883 0.016264 0.77674 0.28839 10.27115 -0.082815 -0.045470 0.041292 2.92021 2.35439 6.28671 0.005506 0.005565 0.035998 2.90136 1.80627 12.90558 -0.015900 -0.031988 0.011892 1.48725 2.62644 2.51923 0.005924 0.037600 0.009901 1.50449 2.70336 9.72062 -0.034049 -0.183755 -0.094001 4.05737 4.77897 6.27447 0.024216 -0.075077 -0.011125 3.47825 4.23835 13.94266 0.060877 0.074253 -0.006548 4.51547 3.01862 4.31122 0.031413 -0.022646 0.009911 4.35234 3.66185 11.25916 -0.424948 -0.650829 1.132053 2.15280 4.25210 4.55288 -0.039369 0.019728 0.017780 1.92165 3.96687 12.02987 -0.013021 0.032843 -0.054787 2.58763 0.69299 8.34567 0.021123 -0.006857 -0.013102 1.44194 0.68438 14.90444 -0.024487 0.010685 0.013871 0.11914 1.41836 7.87318 -0.032989 0.019676 -0.016031 8.72005 2.26886 15.44463 0.035499 0.026664 -0.016138 0.47749 5.07869 2.56876 -0.005405 -0.014571 0.024022 0.67346 5.14452 10.10211 -0.281351 0.160151 -0.463093 2.98699 7.24018 6.28258 -0.013152 0.051483 -0.011328 3.75789 6.70508 13.24306 0.007295 -0.055036 -0.017583 1.59822 7.43957 2.49717 0.003719 0.000658 0.018519 1.38621 7.59228 9.65365 -0.055642 0.122543 -0.043756 4.09230 9.67716 6.28416 0.020407 -0.025742 0.023340 3.64231 9.19454 13.85095 -0.005334 0.043252 -0.024306 4.62673 7.89546 4.34654 0.014544 0.004297 0.027918 4.26854 8.48829 11.32903 0.230644 0.004916 -0.147283 2.25809 9.11915 4.50065 -0.018770 0.026539 0.028729 1.81196 8.36097 12.16741 0.025860 0.030940 0.009424 2.68258 5.63446 8.39551 0.067529 0.019297 -0.073934 0.26254 6.26723 7.65904 -0.018407 0.058497 -0.086413 9.01744 5.23928 15.93641 -0.026128 0.009002 -0.023903 5.41966 9.63397 2.44706 0.010937 -0.014987 0.009019 5.59094 0.79048 10.34187 0.079012 -0.060496 0.261146 7.94797 1.90773 6.00750 -0.025930 0.022557 0.041842 7.64105 1.98423 13.04663 0.000679 -0.008259 -0.010093 6.32127 2.31611 2.53522 -0.016710 0.021258 0.007840 6.40232 3.17232 9.60885 0.082140 -0.060675 0.196666 8.54868 4.34355 6.64167 -0.014244 -0.091620 -0.036158 9.00603 4.18942 13.72430 0.044209 0.007897 0.041744 9.48451 3.21744 4.35364 0.051494 -0.033605 -0.000058 9.20524 3.18990 11.41077 1.065460 -0.327393 -1.722228 6.96219 3.95791 4.55639 -0.042066 0.012249 0.013239 6.86765 4.25611 12.05077 -0.008352 0.005999 -0.006009 7.37668 0.95853 8.42851 -0.090602 0.025275 0.084318 6.49175 0.97271 15.25083 -0.014238 -0.033216 -0.049520 4.93530 1.82047 7.91530 0.075618 0.014219 0.090177 3.79829 1.46746 15.48371 0.059136 0.001735 0.016129 5.38295 4.77343 2.47535 -0.004792 -0.002728 -0.007043 5.71103 5.65066 10.26152 -0.203812 0.066945 -0.348806 8.03299 6.78748 5.88898 -0.033556 0.042148 0.000106 8.22992 7.01913 13.70410 0.078109 -0.030416 0.034749 6.36138 7.17899 2.51733 0.011789 0.019466 0.011145 6.30128 8.10329 9.62575 -0.008328 0.131371 -0.045575 8.65088 9.21306 6.59520 0.010415 -0.023291 0.020579 8.62594 9.55299 13.91954 -0.015130 0.042964 -0.037129 9.58184 8.14126 4.28272 0.061887 -0.025767 0.014334 9.10970 8.08260 11.38462 -0.657908 0.549347 1.563794 7.06457 8.87128 4.48811 -0.056900 0.041700 -0.003423 6.74192 8.83363 12.16444 0.025326 0.018392 0.030613 7.54638 6.06967 8.42733 -0.024878 -0.007205 -0.004475 6.60454 5.57178 15.09588 0.075696 -0.054820 -0.032051 5.05150 6.64868 7.82851 0.008414 0.023452 -0.045654 4.20599 5.75479 15.87097 0.111200 -0.015388 0.140992 5.51274 3.34960 16.17944 0.098423 0.097350 -0.045082 5.23243 2.55850 13.59560 0.037080 -0.059773 0.001345 8.07209 7.55824 16.36607 -0.060465 -0.034724 -0.077390 1.20262 3.56814 15.75396 -0.007743 -0.023117 -0.001719 1.81259 6.32803 14.86646 -0.139786 -0.059762 0.139536 6.27433 5.32209 17.73543 0.082985 0.023943 -0.166600 3.90834 5.99865 18.56267 -0.130580 0.342755 0.378118 0.98784 1.10046 2.51593 0.003611 -0.014098 -0.012748 1.92887 2.91052 1.70251 0.007742 -0.014488 -0.005460 0.91756 5.97300 2.56970 0.009803 0.007862 -0.010791 2.02938 7.68826 1.66312 0.000432 -0.017030 0.006390 5.75480 0.82636 2.53414 0.004002 -0.012571 -0.027145 6.69750 2.58163 1.68004 0.000198 -0.010435 0.002416 5.75744 5.69562 2.54052 0.013065 0.014759 -0.010801 6.75099 7.43171 1.66419 0.004990 -0.020827 0.006218 5.98360 2.19226 13.07682 0.012893 0.012434 -0.057978 0.74912 0.12677 14.49784 0.025119 0.000835 -0.012270 7.51913 8.35298 16.27448 0.031352 -0.089752 -0.048327 1.46621 2.62700 15.80255 0.051184 -0.020924 0.011474 1.33611 5.94024 15.62491 0.106061 0.054333 -0.006719 7.25052 5.27550 17.72149 -0.070798 0.102774 0.103613 4.85934 6.16667 18.73930 -0.349879 -0.147939 -0.007509 3.75624 6.43539 17.70204 -0.094359 -0.069199 0.168653 ----------------------------------------------------------------------------------- total drift: 0.037864 0.083618 0.004931 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.8233595974 eV energy without entropy= -846.8349554413 energy(sigma->0) = -846.82722488 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.502 2.118 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 0.623 0.970 0.494 2.086 11 0.627 0.983 0.505 2.115 12 0.619 0.980 0.514 2.114 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 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.557 2.223 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.942 0.465 2.026 25 0.629 0.983 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.602 0.901 0.440 1.943 29 0.624 0.958 0.475 2.058 30 0.627 0.974 0.492 2.093 31 0.622 0.955 0.477 2.054 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 4.220 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 3.001 0.006 4.242 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 3.005 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.238 2.973 0.010 4.221 46 1.230 3.004 0.005 4.240 47 1.236 2.959 0.006 4.201 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.238 50 1.235 2.988 0.006 4.228 51 1.235 2.988 0.006 4.229 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.988 0.007 4.236 56 1.235 2.991 0.006 4.231 57 1.233 3.000 0.005 4.238 58 1.234 2.992 0.005 4.231 59 1.233 2.991 0.005 4.229 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 2.993 0.007 4.242 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 2.996 0.007 4.244 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 4.241 75 1.232 3.005 0.005 4.242 76 1.240 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 2.977 0.005 4.211 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 2.948 0.005 4.186 87 1.229 3.009 0.004 4.242 88 1.239 2.960 0.006 4.205 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.241 2.980 0.007 4.228 93 1.231 3.007 0.005 4.242 94 1.236 2.974 0.006 4.216 95 1.233 2.990 0.005 4.228 96 1.244 2.985 0.010 4.239 97 1.243 2.954 0.010 4.207 98 1.245 2.959 0.011 4.216 99 1.243 2.962 0.010 4.215 100 1.245 2.954 0.011 4.210 101 1.251 2.935 0.015 4.201 102 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 0.158 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.156 115 0.150 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 16.11 363.53 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): 1045.033 User time (sec): 854.420 System time (sec): 190.613 Elapsed time (sec): 1045.482 Maximum memory used (kb): 944140. Average memory used (kb): N/A Minor page faults: 306935 Major page faults: 0 Voluntary context switches: 22096