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 2025.07.01 04:09:08 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 0.303 0.088 0.609- 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 0.348 0.537- 39 1.63 43 1.64 35 1.65 41 1.68 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 0.333 0.591 0.619- 39 1.62 99 1.64 51 1.65 94 1.69 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 1.63 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.344 0.839 0.539- 51 1.62 57 1.62 55 1.62 59 1.64 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 0.122 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 74 1.63 68 1.63 20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.837 0.353 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 0.816 0.656 0.651- 92 1.61 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 0.840 0.856 0.545- 90 1.64 82 1.65 88 1.68 86 1.71 29 0.966 0.387 0.651- 98 1.62 70 1.63 62 1.67 47 1.68 30 0.542 0.217 0.650- 95 1.61 78 1.62 96 1.65 76 1.68 31 0.577 0.509 0.702- 95 1.62 92 1.62 100 1.66 94 1.75 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 0.302 0.187 0.552- 3 1.64 7 1.65 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 0.437 0.595- 10 1.62 7 1.63 40 0.463 0.310 0.184- 6 1.63 18 1.63 41 0.447 0.376 0.481- 19 1.62 7 1.68 42 0.221 0.436 0.194- 6 1.63 4 1.63 43 0.196 0.407 0.514- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.151 0.072 0.637- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.896 0.231 0.658- 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 0.379 0.688 0.564- 14 1.62 10 1.65 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 0.375 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 0.185 0.864 0.520- 12 1.63 14 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 0.539 0.679- 29 1.67 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 0.200 0.556- 21 1.64 17 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 0.921 0.429 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 0.704 0.436 0.514- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.667 0.098 0.651- 17 1.65 30 1.68 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.394 0.148 0.662- 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 0.835 0.718 0.586- 28 1.65 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 0.887 0.978 0.594- 17 1.66 28 1.71 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 0.691 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.670 0.579 0.652- 24 1.61 31 1.62 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.426 0.591 0.680- 10 1.69 31 1.75 95 0.559 0.345 0.693- 30 1.61 31 1.62 96 0.542 0.269 0.583- 110 0.98 30 1.65 97 0.829 0.779 0.699- 112 0.97 24 1.64 98 0.121 0.366 0.673- 113 0.98 29 1.62 99 0.175 0.645 0.628- 114 0.97 10 1.64 100 0.665 0.501 0.762- 115 0.98 31 1.66 101 0.410 0.653 0.786- 116 1.00 117 1.06 102 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 0.615 0.228 0.560- 96 0.98 111 0.081 0.014 0.619- 45 0.98 112 0.768 0.857 0.695- 97 0.97 113 0.149 0.269 0.675- 98 0.98 114 0.119 0.614 0.660- 99 0.97 115 0.762 0.527 0.766- 100 0.98 116 0.499 0.610 0.797- 101 1.00 117 0.406 0.656 0.741- 101 1.06 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 0.302636170 0.087849840 0.608641630 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343855160 0.347525890 0.536847650 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.332887680 0.591292710 0.619064180 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.344203570 0.838541450 0.539195620 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.813356910 0.121625310 0.616788000 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.836614600 0.352928150 0.535843710 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.816290600 0.656291570 0.651044140 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.839645830 0.856198220 0.544644040 0.965545100 0.387108130 0.650738440 0.542135290 0.217279430 0.650383170 0.577251680 0.509044350 0.701643160 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.302337190 0.187011930 0.552103920 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.357386120 0.437327390 0.595320650 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.196431950 0.406793180 0.513812110 0.265553040 0.071117070 0.356231120 0.150626560 0.071769540 0.637299080 0.012226590 0.145558030 0.336063180 0.896147000 0.230834290 0.658309950 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.378720280 0.687764650 0.564366180 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.374960140 0.943766170 0.591367620 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.185190170 0.864485830 0.519671220 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.924626860 0.539267960 0.679151880 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784203850 0.200430380 0.555936600 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.920529600 0.428817330 0.585913160 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704097980 0.436028490 0.514480480 0.757023620 0.098367930 0.359767150 0.667073290 0.098175240 0.651020970 0.506479600 0.186823210 0.337860890 0.393842080 0.148249820 0.662284610 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.835466410 0.718281450 0.585642870 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.886574060 0.978416070 0.593511170 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691434720 0.907022540 0.519212670 0.774439330 0.622893030 0.359716800 0.669666540 0.579328070 0.652176130 0.518404930 0.682313640 0.334156250 0.425712870 0.590786030 0.679748840 0.558529220 0.345471270 0.692970740 0.541878960 0.268567910 0.583250020 0.829218840 0.778805340 0.698653190 0.121308530 0.365737420 0.673014900 0.175417870 0.644757710 0.628495120 0.665125530 0.500868290 0.762312380 0.410007720 0.653017610 0.785838310 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 0.615041350 0.227729520 0.559849790 0.081024060 0.014414230 0.619011120 0.768444900 0.857393170 0.694904860 0.148708380 0.269160590 0.674679940 0.119369810 0.613560760 0.660286820 0.761938770 0.527416180 0.765698590 0.498746760 0.609609800 0.797283710 0.406437830 0.655777800 0.740769160 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 0.30263617 0.08784984 0.60864163 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34385516 0.34752589 0.53684765 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33288768 0.59129271 0.61906418 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34420357 0.83854145 0.53919562 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81335691 0.12162531 0.61678800 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83661460 0.35292815 0.53584371 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.81629060 0.65629157 0.65104414 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.83964583 0.85619822 0.54464404 0.96554510 0.38710813 0.65073844 0.54213529 0.21727943 0.65038317 0.57725168 0.50904435 0.70164316 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.30233719 0.18701193 0.55210392 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35738612 0.43732739 0.59532065 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19643195 0.40679318 0.51381211 0.26555304 0.07111707 0.35623112 0.15062656 0.07176954 0.63729908 0.01222659 0.14555803 0.33606318 0.89614700 0.23083429 0.65830995 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.37872028 0.68776465 0.56436618 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37496014 0.94376617 0.59136762 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18519017 0.86448583 0.51967122 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92462686 0.53926796 0.67915188 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78420385 0.20043038 0.55593660 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92052960 0.42881733 0.58591316 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70409798 0.43602849 0.51448048 0.75702362 0.09836793 0.35976715 0.66707329 0.09817524 0.65102097 0.50647960 0.18682321 0.33786089 0.39384208 0.14824982 0.66228461 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.83546641 0.71828145 0.58564287 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88657406 0.97841607 0.59351117 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69143472 0.90702254 0.51921267 0.77443933 0.62289303 0.35971680 0.66966654 0.57932807 0.65217613 0.51840493 0.68231364 0.33415625 0.42571287 0.59078603 0.67974884 0.55852922 0.34547127 0.69297074 0.54187896 0.26856791 0.58325002 0.82921884 0.77880534 0.69865319 0.12130853 0.36573742 0.67301490 0.17541787 0.64475771 0.62849512 0.66512553 0.50086829 0.76231238 0.41000772 0.65301761 0.78583831 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 0.61504135 0.22772952 0.55984979 0.08102406 0.01441423 0.61901112 0.76844490 0.85739317 0.69490486 0.14870838 0.26916059 0.67467994 0.11936981 0.61356076 0.66028682 0.76193877 0.52741618 0.76569859 0.49874676 0.60960980 0.79728371 0.40643783 0.65577780 0.74076916 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.94898368 0.85603695 14.25906134 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.35063471 3.38640348 12.57709495 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.24376408 5.76174538 14.50323751 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.35402973 8.17101622 12.63210244 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.92561001 1.18515594 14.44991189 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.15224038 3.43904483 12.55357497 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 7.95419682 6.39511507 15.25245378 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.18177765 8.34306944 12.75974628 9.40858043 3.77210549 15.24529194 5.28273975 2.11724030 15.23696878 5.62492509 4.96029104 16.43787143 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.94607033 1.82230409 12.93451396 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.48248472 4.26145803 13.94698169 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.91409578 3.96392292 12.03742569 2.58763380 0.69298749 8.34566869 1.46775340 0.69934536 14.93043891 0.11913981 1.41836402 7.87318064 8.73234314 2.24932319 15.42267485 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.69037160 6.70179883 13.22179027 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.65373159 9.19635957 13.85437136 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.80455228 8.42382656 12.17469105 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.00986000 5.25479957 15.91095292 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64153326 1.95305776 13.02430477 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 8.96993499 4.17853329 13.72658602 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86095603 4.24880114 12.05308405 7.37668040 0.95852859 8.42850966 6.50017560 0.95665095 15.25191096 4.93529930 1.82046514 7.91529682 3.83772326 1.44459369 15.51579191 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.14105205 6.99916430 13.72025375 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.63906134 9.53399928 13.90458977 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.73756117 8.83831788 12.16394828 7.54638465 6.06966901 8.42733008 6.52544506 5.64515810 15.27897368 5.05150353 6.64868245 7.82850569 4.14828243 5.75680813 15.92493830 5.44248745 3.36638261 16.23469675 5.28024199 2.61701166 13.66419483 8.08017373 7.58892845 16.36782337 1.18206914 3.56386246 15.76717771 1.70932786 6.28272545 14.72418255 6.48119600 4.88062090 17.85921050 3.99524643 6.36321256 18.41036846 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 5.99315973 2.21906932 13.11598173 0.78952437 0.14045687 14.50199444 7.48797301 8.35471341 16.28000869 1.44906204 2.62278692 15.80618574 1.16317763 5.97873238 15.46898833 7.42457520 5.13931203 17.93854154 4.85994803 5.94023297 18.67850763 3.96046028 6.39010873 17.35450283 -------------------------------------------------------------------------------------------------------- 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 426163. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12097. 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 1364 (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) : 0.4232387E+04 (-0.2385999E+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 = 45915.92329290 -Hartree energ DENC = -76029.04053215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76626487 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01927162 eigenvalues EBANDS = -1927.34085272 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4232.38736093 eV energy without entropy = 4232.36808930 energy(sigma->0) = 4232.38093705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3360 total energy-change (2. order) :-0.4661076E+04 (-0.4566417E+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 = 45915.92329290 -Hartree energ DENC = -76029.04053215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76626487 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01611800 eigenvalues EBANDS = -6588.41335940 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.68829938 eV energy without entropy = -428.70441738 energy(sigma->0) = -428.69367205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5133134E+03 (-0.5110487E+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 = 45915.92329290 -Hartree energ DENC = -76029.04053215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76626487 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159745 eigenvalues EBANDS = -7101.72220259 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.00166312 eV energy without entropy = -942.01326057 energy(sigma->0) = -942.00552893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1229749E+02 (-0.1225053E+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 = 45915.92329290 -Hartree energ DENC = -76029.04053215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76626487 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159590 eigenvalues EBANDS = -7114.01968945 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.29915153 eV energy without entropy = -954.31074743 energy(sigma->0) = -954.30301683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.4044573E+00 (-0.4038872E+00) number of electron 560.0000030 magnetization augmentation part 51.8760359 magnetization Broyden mixing: rms(total) = 0.81134E+01 rms(broyden)= 0.81078E+01 rms(prec ) = 0.84257E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -76029.04053215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1716.76626487 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -7114.42414676 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.70360885 eV energy without entropy = -954.71520474 energy(sigma->0) = -954.70747415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1080985E+03 (-0.4707880E+02) number of electron 560.0000030 magnetization augmentation part 42.2204396 magnetization Broyden mixing: rms(total) = 0.37574E+01 rms(broyden)= 0.37550E+01 rms(prec ) = 0.37900E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1328 1.1328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77333.43737274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.61997811 PAW double counting = 45839.04821323 -45442.37370138 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -5762.11429996 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.60512299 eV energy without entropy = -846.61671886 energy(sigma->0) = -846.60898828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4589598E+00 (-0.1433091E+01) number of electron 560.0000032 magnetization augmentation part 41.5464277 magnetization Broyden mixing: rms(total) = 0.14584E+01 rms(broyden)= 0.14582E+01 rms(prec ) = 0.14864E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 1.2760 1.2760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77539.70948184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.61049032 PAW double counting = 65374.48436955 -64977.44552674 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5566.73807425 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.14616317 eV energy without entropy = -846.15775908 energy(sigma->0) = -846.15002847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3276709E+00 (-0.9665964E-01) number of electron 560.0000031 magnetization augmentation part 41.7564381 magnetization Broyden mixing: rms(total) = 0.59595E+00 rms(broyden)= 0.59593E+00 rms(prec ) = 0.61316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5582 1.0859 1.0859 2.5029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77636.64734871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.53843667 PAW double counting = 75312.51652591 -74915.52787432 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5473.35029160 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.81849225 eV energy without entropy = -845.83008816 energy(sigma->0) = -845.82235755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.4156129E-01 (-0.4152232E-01) number of electron 560.0000031 magnetization augmentation part 41.6816054 magnetization Broyden mixing: rms(total) = 0.85832E-01 rms(broyden)= 0.85784E-01 rms(prec ) = 0.96277E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4883 2.5198 1.3670 1.0331 1.0331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77761.26852203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.41741981 PAW double counting = 83140.71807908 -82744.29663276 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5353.99933486 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.77693096 eV energy without entropy = -845.78852687 energy(sigma->0) = -845.78079626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3129 total energy-change (2. order) :-0.6039362E-02 (-0.7185319E-02) number of electron 560.0000031 magnetization augmentation part 41.6414716 magnetization Broyden mixing: rms(total) = 0.60806E-01 rms(broyden)= 0.60778E-01 rms(prec ) = 0.68978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3727 2.5517 1.6155 1.0214 1.0214 0.6533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77783.75012044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.93597624 PAW double counting = 82719.38768518 -82322.93067706 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5332.07789404 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.78297032 eV energy without entropy = -845.79456623 energy(sigma->0) = -845.78683562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) : 0.7011400E-03 (-0.6519997E-03) number of electron 560.0000031 magnetization augmentation part 41.6532168 magnetization Broyden mixing: rms(total) = 0.34636E-01 rms(broyden)= 0.34633E-01 rms(prec ) = 0.43461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 2.5174 2.2175 1.0241 1.0241 1.0036 1.0036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77794.84333973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.05118033 PAW double counting = 82511.01459398 -82114.47986427 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5321.17689929 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.78226918 eV energy without entropy = -845.79386509 energy(sigma->0) = -845.78613449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1637194E-03 (-0.6741184E-03) number of electron 560.0000031 magnetization augmentation part 41.6536261 magnetization Broyden mixing: rms(total) = 0.11708E-01 rms(broyden)= 0.11696E-01 rms(prec ) = 0.21120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4964 2.9390 2.5182 1.1414 1.1414 0.9061 0.9144 0.9144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77812.41398434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.19938068 PAW double counting = 82183.54010251 -81786.93740935 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5303.82258221 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.78243290 eV energy without entropy = -845.79402881 energy(sigma->0) = -845.78629821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) :-0.2571275E-02 (-0.4406400E-03) number of electron 560.0000031 magnetization augmentation part 41.6584144 magnetization Broyden mixing: rms(total) = 0.13466E-01 rms(broyden)= 0.13460E-01 rms(prec ) = 0.17752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5033 3.1072 2.5469 1.1519 1.1519 1.1477 1.1477 0.8867 0.8867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77825.76642847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.27567370 PAW double counting = 82075.69393376 -81679.04219399 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5290.59804897 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.78500418 eV energy without entropy = -845.79660009 energy(sigma->0) = -845.78886948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.3784096E-02 (-0.3105316E-03) number of electron 560.0000031 magnetization augmentation part 41.6578736 magnetization Broyden mixing: rms(total) = 0.93721E-02 rms(broyden)= 0.93628E-02 rms(prec ) = 0.12284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5942 3.4411 2.4496 2.1422 1.1815 1.1815 0.9141 1.0256 1.0062 1.0062 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77833.75441554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.30297457 PAW double counting = 82124.70778430 -81728.05564793 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5282.64154348 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.78878827 eV energy without entropy = -845.80038418 energy(sigma->0) = -845.79265358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.4547386E-02 (-0.1346095E-03) number of electron 560.0000031 magnetization augmentation part 41.6559043 magnetization Broyden mixing: rms(total) = 0.41792E-02 rms(broyden)= 0.41728E-02 rms(prec ) = 0.58691E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7013 4.7098 2.7491 2.4854 1.0935 1.0935 1.0816 1.0816 0.9156 0.9156 0.8876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77842.60513315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33893618 PAW double counting = 82218.18995955 -81821.54550492 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5273.82365313 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.79333566 eV energy without entropy = -845.80493157 energy(sigma->0) = -845.79720096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) :-0.2142136E-02 (-0.3826473E-04) number of electron 560.0000031 magnetization augmentation part 41.6548481 magnetization Broyden mixing: rms(total) = 0.38131E-02 rms(broyden)= 0.38120E-02 rms(prec ) = 0.44988E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7166 5.3009 2.8158 2.4715 1.0380 1.0380 1.2354 1.0306 1.0306 1.1057 0.8887 0.9276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77846.81373903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.34343753 PAW double counting = 82233.76453762 -81837.12377650 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5269.61799721 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.79547779 eV energy without entropy = -845.80707371 energy(sigma->0) = -845.79934310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1051464E-02 (-0.2818586E-04) number of electron 560.0000031 magnetization augmentation part 41.6549246 magnetization Broyden mixing: rms(total) = 0.27782E-02 rms(broyden)= 0.27759E-02 rms(prec ) = 0.32305E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7136 5.6379 2.8176 2.4534 1.3110 1.3110 1.2117 1.0587 1.0587 0.8605 0.8605 0.9910 0.9910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77848.06880271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33975855 PAW double counting = 82220.94538500 -81824.30533750 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5268.35959240 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.79652926 eV energy without entropy = -845.80812517 energy(sigma->0) = -845.80039456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2643 total energy-change (2. order) :-0.7092290E-03 (-0.3670510E-05) number of electron 560.0000031 magnetization augmentation part 41.6552449 magnetization Broyden mixing: rms(total) = 0.14057E-02 rms(broyden)= 0.14054E-02 rms(prec ) = 0.17781E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8577 6.8054 3.1742 2.5001 2.5001 1.1874 1.1874 1.0527 1.0527 0.8788 0.9494 0.9494 0.9562 0.9562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77848.74489080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33641040 PAW double counting = 82210.63071957 -81813.99106733 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5267.68047013 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.79723849 eV energy without entropy = -845.80883440 energy(sigma->0) = -845.80110379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.5864585E-03 (-0.3918450E-05) number of electron 560.0000031 magnetization augmentation part 41.6554361 magnetization Broyden mixing: rms(total) = 0.71081E-03 rms(broyden)= 0.71007E-03 rms(prec ) = 0.86233E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8500 7.1461 3.3384 2.5692 2.4797 0.9751 0.9751 1.2208 1.2208 1.0874 1.0874 1.0267 1.0267 0.8730 0.8730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77849.48657626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33456689 PAW double counting = 82204.16225120 -81807.52356353 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5266.93656304 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.79782495 eV energy without entropy = -845.80942086 energy(sigma->0) = -845.80169025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2760 total energy-change (2. order) :-0.9856209E-04 (-0.3252446E-05) number of electron 560.0000031 magnetization augmentation part 41.6553011 magnetization Broyden mixing: rms(total) = 0.69019E-03 rms(broyden)= 0.68902E-03 rms(prec ) = 0.77085E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7979 7.3308 3.4154 2.7749 2.4737 1.2491 1.2491 0.9723 0.9723 1.1271 1.1271 0.9472 0.9472 0.8896 0.8896 0.6026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77849.59276680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33618639 PAW double counting = 82205.71596332 -81809.07692006 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5266.83244615 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.79792351 eV energy without entropy = -845.80951942 energy(sigma->0) = -845.80178881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.4380445E-04 (-0.2976733E-06) number of electron 560.0000031 magnetization augmentation part 41.6553985 magnetization Broyden mixing: rms(total) = 0.57326E-03 rms(broyden)= 0.57323E-03 rms(prec ) = 0.62498E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8098 7.4268 3.6342 2.7767 2.4393 1.5745 0.9655 0.9655 1.2053 1.2053 1.0174 1.0174 1.0600 1.0600 0.8680 0.8708 0.8708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77849.63106005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33631095 PAW double counting = 82204.89670262 -81808.25669125 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5266.79528938 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.79796731 eV energy without entropy = -845.80956323 energy(sigma->0) = -845.80183262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1959 total energy-change (2. order) :-0.2870554E-04 (-0.2699090E-06) number of electron 560.0000031 magnetization augmentation part 41.6554338 magnetization Broyden mixing: rms(total) = 0.22838E-03 rms(broyden)= 0.22818E-03 rms(prec ) = 0.26542E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8913 7.8161 4.6278 2.9126 2.5020 2.1844 0.9727 0.9727 1.2183 1.2183 0.9724 0.9724 1.0035 1.0035 1.0328 1.0328 0.8547 0.8547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77849.66323508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33662791 PAW double counting = 82206.81280449 -81810.17219781 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5266.76405532 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.79799602 eV energy without entropy = -845.80959193 energy(sigma->0) = -845.80186132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1206470E-04 (-0.1443189E-06) number of electron 560.0000031 magnetization augmentation part 41.6553881 magnetization Broyden mixing: rms(total) = 0.12121E-03 rms(broyden)= 0.12105E-03 rms(prec ) = 0.14048E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8791 7.8418 4.7565 2.8734 2.4731 2.4552 1.3094 1.3094 0.9800 0.9800 1.0791 1.0791 1.1535 0.9827 0.9827 1.0071 0.8509 0.8553 0.8553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77849.71444565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33746137 PAW double counting = 82207.23107547 -81810.59019251 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5266.71396655 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.79800808 eV energy without entropy = -845.80960400 energy(sigma->0) = -845.80187339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2373003E-05 (-0.6506463E-07) number of electron 560.0000031 magnetization augmentation part 41.6553881 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45915.92329290 -Hartree energ DENC = -77849.73562283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33776391 PAW double counting = 82207.65484752 -81811.01413407 entropy T*S EENTRO = 0.01159591 eigenvalues EBANDS = -5266.69292479 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -845.79801046 eV energy without entropy = -845.80960637 energy(sigma->0) = -845.80187576 -------------------------------------------------------------------------------------------------------- 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 -90.2833 2 -90.2842 3 -90.2160 4 -89.9537 5 -90.0514 6 -90.2139 7 -90.3730 8 -90.1740 9 -90.2307 10 -90.2789 11 -89.9271 12 -90.4077 13 -90.2018 14 -90.2822 15 -90.4298 16 -90.2659 17 -91.1926 18 -89.9670 19 -90.3605 20 -90.1855 21 -90.4514 22 -90.2227 23 -90.1623 24 -90.6939 25 -89.9469 26 -90.5456 27 -90.1801 28 -91.2217 29 -90.8201 30 -90.6294 31 -91.0610 32 -75.4450 33 -76.2807 34 -76.1402 35 -75.9901 36 -76.4582 37 -76.0968 38 -76.1343 39 -75.8564 40 -76.0571 41 -76.2058 42 -76.0661 43 -75.6944 44 -76.1749 45 -76.2948 46 -76.1775 47 -76.7408 48 -75.4729 49 -75.9735 50 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0.363E-04 0.795E-04 0.252E+02 -.368E+02 -.913E+02 -.258E+02 0.371E+02 0.880E+02 0.584E+00 -.379E+00 0.575E+01 -.650E-04 0.545E-04 0.176E-03 ----------------------------------------------------------------------------------------------- -.131E+03 -.574E+02 0.801E+02 0.437E-12 -.497E-13 -.405E-11 0.131E+03 0.574E+02 -.801E+02 -.668E-03 0.224E-03 0.204E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.007862 0.077803 0.093327 3.62532 1.19678 7.19420 -0.074302 -0.051158 -0.060916 2.94898 0.85604 14.25906 0.013253 0.043440 0.084413 0.96230 3.86229 3.50492 -0.006472 -0.035609 -0.012697 0.89405 3.71081 10.83523 -0.033235 0.492228 -0.523555 3.40850 3.60253 5.35461 -0.015090 0.016311 -0.071161 3.35063 3.38640 12.57709 -0.025905 -0.069676 -0.194277 1.23929 6.13935 8.94711 -0.101645 -0.222460 0.217388 3.68274 6.07182 7.18273 -0.022661 -0.000464 0.043374 3.24376 5.76175 14.50324 0.150440 -0.116628 -0.051428 1.08982 8.71998 3.43246 -0.001634 -0.010333 -0.030404 0.84398 8.52481 10.85858 0.354723 -0.132722 -0.038308 3.48793 8.48349 5.35145 -0.012997 -0.029758 -0.078533 3.35403 8.17102 12.63210 0.004917 -0.018059 -0.045430 6.07189 1.67656 9.05853 0.013336 -0.050169 -0.194409 8.45604 0.95268 7.21879 0.076252 -0.027087 -0.095002 7.92561 1.18516 14.44991 -0.068510 0.065524 0.012127 5.79779 3.58460 3.47826 0.035324 -0.019752 -0.005535 5.83046 4.12716 10.79817 -0.327225 0.841898 -0.235566 8.23616 3.37556 5.37470 0.017354 0.055327 -0.076551 8.15224 3.43904 12.55357 0.004907 0.028512 -0.002732 6.14379 6.60354 9.02142 -0.064946 -0.078860 0.120198 8.51838 5.88055 7.14556 0.053946 0.022189 0.030544 7.95420 6.39512 15.25245 0.627645 0.238073 -0.080415 5.86898 8.46188 3.45629 0.037422 -0.000019 0.010147 5.73321 9.00119 10.85066 0.294385 -0.636081 0.548275 8.33456 8.27454 5.30321 0.003960 0.005495 -0.101544 8.18178 8.34307 12.75975 0.039211 -0.093654 0.023283 9.40858 3.77211 15.24529 -0.083014 0.077748 -0.041972 5.28274 2.11724 15.23697 0.014706 -0.358618 -0.355775 5.62493 4.96029 16.43787 -0.597870 0.093253 -0.966656 0.68013 0.15666 2.41968 -0.010615 -0.015376 0.014710 0.77674 0.28839 10.27115 -0.122972 0.004880 -0.070378 2.92021 2.35439 6.28671 0.004567 0.010670 0.029519 2.94607 1.82230 12.93451 -0.012334 -0.061812 0.059464 1.48725 2.62644 2.51923 0.006165 0.038229 0.006143 1.50449 2.70336 9.72062 -0.029390 -0.152520 -0.076183 4.05737 4.77897 6.27447 0.022695 -0.074067 -0.012746 3.48248 4.26146 13.94698 0.089011 -0.003064 0.110310 4.51547 3.01862 4.31122 0.032618 -0.021247 0.005598 4.35234 3.66185 11.25916 -0.539116 -0.663584 1.341794 2.15280 4.25210 4.55288 -0.041856 0.021029 0.013434 1.91410 3.96392 12.03743 0.033241 -0.004765 -0.032543 2.58763 0.69299 8.34567 0.027049 -0.004642 -0.023734 1.46775 0.69935 14.93044 0.066951 0.001732 -0.083905 0.11914 1.41836 7.87318 -0.038662 0.026645 -0.031672 8.73234 2.24932 15.42267 -0.058127 0.010500 0.016134 0.47749 5.07869 2.56876 -0.005929 -0.014069 0.019282 0.67346 5.14452 10.10211 -0.266558 0.159373 -0.452970 2.98699 7.24018 6.28258 -0.015032 0.050127 -0.011579 3.69037 6.70180 13.22179 0.252355 -0.084848 0.286370 1.59822 7.43957 2.49717 0.003387 -0.001383 0.016116 1.38621 7.59228 9.65365 -0.030710 0.127248 0.046897 4.09230 9.67716 6.28416 0.019553 -0.029870 0.017360 3.65373 9.19636 13.85437 0.010580 0.072313 0.047265 4.62673 7.89546 4.34654 0.014595 0.003364 0.025815 4.26854 8.48829 11.32903 0.146076 -0.023994 -0.080455 2.25809 9.11915 4.50065 -0.020806 0.025948 0.025466 1.80455 8.42383 12.17469 0.073239 -0.101358 -0.017860 2.68258 5.63446 8.39551 0.059889 0.023221 -0.070085 0.26254 6.26723 7.65904 -0.010725 0.063774 -0.077434 9.00986 5.25480 15.91095 -0.114865 -0.123788 -0.035985 5.41966 9.63397 2.44706 0.010698 -0.013928 0.008527 5.59094 0.79048 10.34187 0.079784 -0.050044 0.233382 7.94797 1.90773 6.00750 -0.027187 0.027101 0.034753 7.64153 1.95306 13.02430 0.016571 -0.012887 0.042116 6.32127 2.31611 2.53522 -0.016961 0.022692 0.005142 6.40232 3.17232 9.60885 0.085813 -0.052745 0.189175 8.54868 4.34355 6.64167 -0.013043 -0.088746 -0.037130 8.96993 4.17853 13.72659 0.031440 0.010294 0.033237 9.48451 3.21744 4.35364 0.053547 -0.031812 -0.004512 9.20524 3.18990 11.41077 1.080834 -0.320841 -1.746707 6.96219 3.95791 4.55639 -0.044110 0.013677 0.009501 6.86096 4.24880 12.05308 0.072331 -0.017619 0.026738 7.37668 0.95853 8.42851 -0.086492 0.025597 0.075489 6.50018 0.95665 15.25191 -0.001285 0.232012 0.063642 4.93530 1.82047 7.91530 0.071907 0.016520 0.080497 3.83772 1.44459 15.51579 -0.173157 -0.057357 -0.054788 5.38295 4.77343 2.47535 -0.006306 -0.001853 -0.011692 5.71103 5.65066 10.26152 -0.185893 0.069394 -0.343819 8.03299 6.78748 5.88898 -0.032779 0.041082 -0.000563 8.14105 6.99916 13.72025 0.059161 0.104958 -0.113850 6.36138 7.17899 2.51733 0.011591 0.017269 0.009384 6.30128 8.10329 9.62575 -0.002225 0.118244 -0.050919 8.65088 9.21306 6.59520 0.009939 -0.028387 0.014169 8.63906 9.53400 13.90459 -0.039116 0.044928 0.044146 9.58184 8.14126 4.28272 0.062950 -0.026314 0.011353 9.10970 8.08260 11.38462 -0.792847 0.366201 1.728757 7.06457 8.87128 4.48811 -0.058045 0.041090 -0.006090 6.73756 8.83832 12.16395 0.065302 -0.021848 0.030570 7.54638 6.06967 8.42733 -0.020145 -0.008489 -0.008021 6.52545 5.64516 15.27897 0.229045 0.026651 -0.471246 5.05150 6.64868 7.82851 0.005016 0.021207 -0.048612 4.14828 5.75681 15.92494 0.664375 -0.486571 0.157051 5.44249 3.36638 16.23470 -0.075891 -0.546985 -0.127469 5.28024 2.61701 13.66419 0.017761 0.033713 -0.105775 8.08017 7.58893 16.36782 -0.056612 -0.027442 0.024683 1.18207 3.56386 15.76718 0.083986 0.025079 0.011126 1.70933 6.28273 14.72418 0.359772 0.068042 0.289185 6.48120 4.88062 17.85921 -0.589672 0.698821 0.146024 3.99525 6.36321 18.41037 0.618164 -0.186995 -1.230083 0.98784 1.10046 2.51593 0.002859 -0.015943 -0.012723 1.92887 2.91052 1.70251 0.007250 -0.015365 -0.003541 0.91756 5.97300 2.56970 0.009676 0.009579 -0.010246 2.02938 7.68826 1.66312 0.000371 -0.015316 0.006223 5.75480 0.82636 2.53414 0.003268 -0.014347 -0.027457 6.69750 2.58163 1.68004 0.000124 -0.011408 0.003136 5.75744 5.69562 2.54052 0.013268 0.016925 -0.010393 6.75099 7.43171 1.66419 0.004178 -0.019296 0.005610 5.99316 2.21907 13.11598 -0.026410 -0.029821 0.033998 0.78952 0.14046 14.50199 -0.009146 0.001645 0.010238 7.48797 8.35471 16.28001 0.014288 0.014433 0.017189 1.44906 2.62279 15.80619 0.017974 -0.043394 0.001082 1.16318 5.97873 15.46899 0.082644 -0.052534 0.211525 7.42458 5.13931 17.93854 -0.557132 0.240518 -0.280834 4.85995 5.94023 18.67851 -0.856373 0.568388 -0.302764 3.96046 6.39011 17.35450 -0.033474 -0.043129 2.527231 ----------------------------------------------------------------------------------- total drift: 0.082536 0.058132 0.061958 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -845.7980104554 eV energy without entropy= -845.8096063697 energy(sigma->0) = -845.80187576 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.982 0.499 2.111 4 0.627 0.982 0.503 2.113 5 0.624 0.996 0.529 2.149 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.472 2.002 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.618 0.947 0.474 2.038 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.508 2.102 14 0.623 0.985 0.516 2.124 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.947 0.471 2.038 18 0.629 0.982 0.501 2.112 19 0.623 0.988 0.520 2.130 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.226 22 0.619 0.989 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.621 0.950 0.473 2.044 25 0.629 0.982 0.500 2.112 26 0.616 0.966 0.502 2.085 27 0.617 0.981 0.518 2.116 28 0.600 0.895 0.435 1.931 29 0.623 0.955 0.473 2.051 30 0.627 0.976 0.496 2.099 31 0.612 0.921 0.454 1.986 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 1.236 2.978 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 4.233 39 1.235 3.005 0.006 4.246 40 1.235 2.990 0.006 4.230 41 1.234 2.975 0.005 4.214 42 1.234 2.991 0.005 4.230 43 1.237 3.005 0.006 4.249 44 1.235 2.991 0.006 4.232 45 1.240 2.969 0.010 4.218 46 1.230 3.005 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 4.237 50 1.235 2.988 0.006 4.228 51 1.235 2.985 0.006 4.226 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 1.232 2.999 0.005 4.237 58 1.234 2.992 0.005 4.231 59 1.233 2.992 0.005 4.230 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.241 2.944 0.006 4.192 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 2.990 0.007 4.239 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 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.005 0.005 4.242 76 1.241 2.947 0.007 4.194 77 1.231 3.005 0.005 4.241 78 1.243 2.972 0.008 4.223 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 1.229 2.971 0.004 4.204 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 1.238 2.959 0.006 4.203 89 1.233 2.995 0.005 4.233 90 1.230 2.980 0.004 4.214 91 1.231 3.008 0.005 4.244 92 1.241 2.997 0.007 4.245 93 1.231 3.007 0.005 4.242 94 1.236 2.938 0.005 4.178 95 1.232 3.008 0.005 4.245 96 1.245 2.984 0.010 4.239 97 1.244 2.954 0.011 4.209 98 1.246 2.959 0.011 4.216 99 1.243 2.961 0.010 4.214 100 1.238 2.952 0.009 4.199 101 1.251 2.893 0.012 4.156 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 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 0.151 0.006 0.000 0.157 115 0.146 0.006 0.000 0.152 116 0.149 0.005 0.000 0.154 117 0.131 0.005 0.000 0.136 -------------------------------------------------- tot 108.08 239.17 16.06 363.31 total amount of memory used by VASP MPI-rank0 426163. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12097. 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): 1084.316 User time (sec): 891.455 System time (sec): 192.861 Elapsed time (sec): 1084.646 Maximum memory used (kb): 945836. Average memory used (kb): N/A Minor page faults: 308588 Major page faults: 0 Voluntary context switches: 22861