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 02:53:10 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.092 0.381 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67 8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.338 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.346 0.837 0.539- 57 1.62 51 1.62 55 1.63 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 1.58 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.822 0.656 0.650- 92 1.63 97 1.64 82 1.66 62 1.69 25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.841 0.858 0.545- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.967 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.68 30 0.540 0.215 0.648- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.575 0.511 0.694- 95 1.64 94 1.64 92 1.64 100 1.65 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 0.203 0.557- 17 1.64 21 1.64 67 0.649 0.238 0.108- 107 0.97 18 1.67 68 0.657 0.326 0.410- 15 1.63 19 1.63 69 0.877 0.446 0.283- 23 1.62 20 1.62 70 0.924 0.430 0.586- 21 1.61 29 1.63 71 0.973 0.330 0.186- 20 1.62 4 1.62 72 0.945 0.327 0.487- 21 1.58 5 1.63 73 0.714 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.437 0.514- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.666 0.100 0.651- 17 1.65 30 1.67 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.390 0.150 0.661- 30 1.62 3 1.65 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.586 0.580 0.438- 19 1.62 22 1.62 81 0.824 0.697 0.251- 23 1.62 27 1.63 82 0.844 0.720 0.585- 28 1.64 24 1.66 83 0.653 0.737 0.107- 109 0.97 25 1.66 84 0.647 0.832 0.411- 26 1.62 22 1.62 85 0.888 0.945 0.282- 16 1.62 27 1.63 86 0.885 0.980 0.594- 17 1.66 28 1.72 87 0.983 0.835 0.183- 27 1.62 11 1.62 88 0.935 0.829 0.486- 12 1.63 28 1.68 89 0.725 0.910 0.192- 27 1.62 25 1.63 90 0.692 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.678 0.572 0.645- 24 1.63 31 1.64 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.432 0.590 0.678- 31 1.64 10 1.66 95 0.565 0.344 0.691- 30 1.62 31 1.64 96 0.537 0.263 0.580- 110 0.98 30 1.65 97 0.829 0.776 0.699- 112 0.97 24 1.64 98 0.123 0.366 0.672- 113 0.98 29 1.62 99 0.186 0.649 0.634- 114 0.98 10 1.63 100 0.644 0.544 0.757- 115 0.98 31 1.65 101 0.402 0.617 0.792- 117 0.98 116 0.98 102 0.101 0.113 0.107- 32 1.00 103 0.198 0.299 0.073- 36 0.97 104 0.094 0.613 0.110- 48 1.00 105 0.208 0.789 0.071- 52 0.97 106 0.591 0.085 0.108- 63 1.00 107 0.687 0.265 0.072- 67 0.97 108 0.591 0.585 0.108- 79 1.00 109 0.693 0.763 0.071- 83 0.97 110 0.614 0.225 0.558- 96 0.98 111 0.077 0.013 0.619- 45 0.98 112 0.771 0.857 0.695- 97 0.97 113 0.150 0.270 0.675- 98 0.98 114 0.136 0.610 0.667- 99 0.98 115 0.744 0.541 0.757- 100 0.98 116 0.499 0.632 0.800- 101 0.98 117 0.388 0.660 0.755- 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 0.299549660 0.087117630 0.607656890 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343900080 0.345211300 0.536228190 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.337540570 0.590190560 0.618691410 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345501550 0.836872740 0.539198070 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.812841350 0.123987130 0.617382900 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.837759550 0.355120000 0.536148810 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.822047800 0.655621900 0.649723870 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840896650 0.857791680 0.544667600 0.966738590 0.387737020 0.650913880 0.540082670 0.215288310 0.648209640 0.575129420 0.511376880 0.694423970 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.297982410 0.185347310 0.550891830 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.356860620 0.435165440 0.595075620 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.197174360 0.407052440 0.513492680 0.265553040 0.071117070 0.356231120 0.148029760 0.070334910 0.636214890 0.012226590 0.145558030 0.336063180 0.894924860 0.232816850 0.659204020 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.385754750 0.688154600 0.565380950 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.373881310 0.943587510 0.591186960 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.186050790 0.858029780 0.519375170 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.925496110 0.537726820 0.680172480 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784209350 0.203420130 0.556814100 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.924055040 0.429848150 0.585848970 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704796340 0.436764070 0.514393520 0.757023620 0.098367930 0.359767150 0.666317980 0.099788820 0.651021250 0.506479600 0.186823210 0.337860890 0.389993820 0.150291490 0.661003950 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.844310380 0.720251910 0.585018790 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.885137030 0.980266460 0.594152490 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691879470 0.906573450 0.519234060 0.774439330 0.622893030 0.359716800 0.677598960 0.572191890 0.644776800 0.518404930 0.682313640 0.334156250 0.431633080 0.589997440 0.677520140 0.565222290 0.343590970 0.690715580 0.537274010 0.262935610 0.580422260 0.828581250 0.775990340 0.698586620 0.123269830 0.366167030 0.672447850 0.185721200 0.649486100 0.634428250 0.643830850 0.544331140 0.757402570 0.401570540 0.616797180 0.792027000 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 0.614201290 0.224983350 0.558271550 0.077000760 0.013063160 0.618845350 0.771459380 0.857252940 0.694748620 0.150250500 0.269580430 0.674519990 0.136213920 0.609686600 0.666610070 0.744063870 0.540959400 0.756744720 0.499423570 0.632378450 0.799584870 0.388490370 0.659858690 0.754830520 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 0.29954966 0.08711763 0.60765689 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34390008 0.34521130 0.53622819 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33754057 0.59019056 0.61869141 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34550155 0.83687274 0.53919807 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81284135 0.12398713 0.61738290 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83775955 0.35512000 0.53614881 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82204780 0.65562190 0.64972387 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84089665 0.85779168 0.54466760 0.96673859 0.38773702 0.65091388 0.54008267 0.21528831 0.64820964 0.57512942 0.51137688 0.69442397 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.29798241 0.18534731 0.55089183 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35686062 0.43516544 0.59507562 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19717436 0.40705244 0.51349268 0.26555304 0.07111707 0.35623112 0.14802976 0.07033491 0.63621489 0.01222659 0.14555803 0.33606318 0.89492486 0.23281685 0.65920402 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38575475 0.68815460 0.56538095 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37388131 0.94358751 0.59118696 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18605079 0.85802978 0.51937517 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92549611 0.53772682 0.68017248 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78420935 0.20342013 0.55681410 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92405504 0.42984815 0.58584897 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70479634 0.43676407 0.51439352 0.75702362 0.09836793 0.35976715 0.66631798 0.09978882 0.65102125 0.50647960 0.18682321 0.33786089 0.38999382 0.15029149 0.66100395 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.84431038 0.72025191 0.58501879 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88513703 0.98026646 0.59415249 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69187947 0.90657345 0.51923406 0.77443933 0.62289303 0.35971680 0.67759896 0.57219189 0.64477680 0.51840493 0.68231364 0.33415625 0.43163308 0.58999744 0.67752014 0.56522229 0.34359097 0.69071558 0.53727401 0.26293561 0.58042226 0.82858125 0.77599034 0.69858662 0.12326983 0.36616703 0.67244785 0.18572120 0.64948610 0.63442825 0.64383085 0.54433114 0.75740257 0.40157054 0.61679718 0.79202700 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 0.61420129 0.22498335 0.55827155 0.07700076 0.01306316 0.61884535 0.77145938 0.85725294 0.69474862 0.15025050 0.26958043 0.67451999 0.13621392 0.60968660 0.66661007 0.74406387 0.54095940 0.75674472 0.49942357 0.63237845 0.79958487 0.38849037 0.65985869 0.75483052 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.91890774 0.84890206 14.23599117 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.35107243 3.36384937 12.56258244 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.28910333 5.75100568 14.49450437 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.36667766 8.15475578 12.63215984 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.92058622 1.20817027 14.46384902 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.16339714 3.46040292 12.56072275 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 8.01029682 6.38858959 15.22152291 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.19396604 8.35859662 12.76029824 9.42021018 3.77823360 15.24940209 5.26273836 2.09783818 15.18604802 5.60424511 4.98301996 16.26874255 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.90363596 1.80608350 12.90611751 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.47736408 4.24039130 13.94124120 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.92133006 3.96644923 12.02994219 2.58763380 0.69298749 8.34566869 1.44244935 0.68536587 14.90503885 0.11913981 1.41836402 7.87318064 8.72043421 2.26864189 15.44362084 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.75891773 6.70559863 13.24556397 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.64321913 9.19461865 13.85013892 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81293843 8.36091675 12.16775528 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01833025 5.23978221 15.93486321 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64158685 1.98219084 13.04486255 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 9.00428801 4.18857793 13.72508220 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86776107 4.25596886 12.05104678 7.37668040 0.95852859 8.42850966 6.49281562 0.97237419 15.25191752 4.93529930 1.82046514 7.91529682 3.80022458 1.46448837 15.48578902 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.22723052 7.01836509 13.70563301 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62505846 9.55203007 13.91961441 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74189496 8.83394180 12.16444940 7.54638465 6.06966901 8.42733008 6.60274110 5.57562088 15.10562454 5.05150353 6.64868245 7.82850569 4.20597085 5.74912385 15.87272503 5.50770686 3.34806036 16.18186358 5.23536988 2.56212872 13.59794697 8.07396085 7.56149819 16.36626379 1.20118067 3.56804871 15.75389305 1.80972680 6.32880039 14.86318202 6.27369383 5.30413681 17.74418504 3.91303184 6.01026910 18.55535511 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 5.98497391 2.19230976 13.07900723 0.75032005 0.12729161 14.49811083 7.51734707 8.35334697 16.27634835 1.46408895 2.62687798 15.80243848 1.32731202 5.94098133 15.61712740 7.25039645 5.27128150 17.72877314 4.86654308 6.16209798 18.73241847 3.78557448 6.42987423 17.68392788 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 40373 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 40412 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 40412 k-point 4 : 0.5000 0.5000 0.0000 plane waves: 40468 maximum and minimum number of plane-waves per node : 40468 40373 maximum number of plane-waves: 40468 maximum index in each direction: IXMAX= 15 IYMAX= 15 IZMAX= 38 IXMIN= -16 IYMIN= -16 IZMIN= -38 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 64 to avoid them WARNING: aliasing errors must be expected set NGY to 64 to avoid them WARNING: aliasing errors must be expected set NGZ to 160 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 426160. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12094. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 31 NGY = 31 NGZ = 77 (NGX = 96 NGY = 96 NGZ =240) gives a total of 73997 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 560.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1354 Maximum index for augmentation-charges 1352 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.136 Maximum number of real-space cells 4x 4x 2 Maximum number of reciprocal cells 2x 2x 5 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 2892 total energy-change (2. order) : 0.4236923E+04 (-0.2386603E+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 = 46234.48133611 -Hartree energ DENC = -76339.60504943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10137431 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01074883 eigenvalues EBANDS = -1931.10347771 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.92335085 eV energy without entropy = 4236.93409968 energy(sigma->0) = 4236.92693379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3351 total energy-change (2. order) :-0.4665648E+04 (-0.4568689E+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 = 46234.48133611 -Hartree energ DENC = -76339.60504943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10137431 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01810223 eigenvalues EBANDS = -6596.78010494 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.72442533 eV energy without entropy = -428.74252755 energy(sigma->0) = -428.73045940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5141496E+03 (-0.5119109E+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 = 46234.48133611 -Hartree energ DENC = -76339.60504943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10137431 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01190033 eigenvalues EBANDS = -7110.92352543 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.87404772 eV energy without entropy = -942.88594804 energy(sigma->0) = -942.87801449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1232953E+02 (-0.1228276E+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 = 46234.48133611 -Hartree energ DENC = -76339.60504943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10137431 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01187831 eigenvalues EBANDS = -7123.25303034 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.20357464 eV energy without entropy = -955.21545296 energy(sigma->0) = -955.20753408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4051010E+00 (-0.4045452E+00) number of electron 559.9999764 magnetization augmentation part 51.8794834 magnetization Broyden mixing: rms(total) = 0.81218E+01 rms(broyden)= 0.81162E+01 rms(prec ) = 0.84333E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -76339.60504943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10137431 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01186673 eigenvalues EBANDS = -7123.65811975 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.60867563 eV energy without entropy = -955.62054236 energy(sigma->0) = -955.61263121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1079808E+03 (-0.4703395E+02) number of electron 559.9999808 magnetization augmentation part 42.2398588 magnetization Broyden mixing: rms(total) = 0.37618E+01 rms(broyden)= 0.37595E+01 rms(prec ) = 0.37945E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1348 1.1348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -77643.63308041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.98510755 PAW double counting = 45900.42171688 -45503.76868402 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -5771.84307374 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.62791080 eV energy without entropy = -847.63950664 energy(sigma->0) = -847.63177608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4562673E+00 (-0.1442286E+01) number of electron 559.9999810 magnetization augmentation part 41.5603130 magnetization Broyden mixing: rms(total) = 0.14607E+01 rms(broyden)= 0.14605E+01 rms(prec ) = 0.14887E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 1.2785 1.2785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -77852.32351527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.12692131 PAW double counting = 65551.40754345 -65154.42006823 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5574.17262770 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.17164351 eV energy without entropy = -847.18323934 energy(sigma->0) = -847.17550878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3338404E+00 (-0.9632738E-01) number of electron 559.9999809 magnetization augmentation part 41.7727510 magnetization Broyden mixing: rms(total) = 0.59333E+00 rms(broyden)= 0.59331E+00 rms(prec ) = 0.61065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5571 1.0862 1.0862 2.4990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -77949.84996178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.08267444 PAW double counting = 75569.16313648 -75172.23019289 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5480.21356228 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.83780310 eV energy without entropy = -846.84939894 energy(sigma->0) = -846.84166838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4960368E-01 (-0.4066245E-01) number of electron 559.9999810 magnetization augmentation part 41.6980483 magnetization Broyden mixing: rms(total) = 0.85285E-01 rms(broyden)= 0.85239E-01 rms(prec ) = 0.96109E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5004 2.5212 1.0374 1.0374 1.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -78075.00184412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.98396848 PAW double counting = 83398.20258879 -83001.83642464 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5360.34659087 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78819942 eV energy without entropy = -846.79979525 energy(sigma->0) = -846.79206470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5094915E-02 (-0.7314750E-02) number of electron 559.9999810 magnetization augmentation part 41.6546187 magnetization Broyden mixing: rms(total) = 0.59457E-01 rms(broyden)= 0.59427E-01 rms(prec ) = 0.67822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3812 2.5547 1.6530 1.0260 1.0260 0.6461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -78098.94911583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54437232 PAW double counting = 82973.88663018 -82577.48420323 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5337.00108071 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79329433 eV energy without entropy = -846.80489017 energy(sigma->0) = -846.79715961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.8792439E-03 (-0.6586443E-03) number of electron 559.9999810 magnetization augmentation part 41.6683720 magnetization Broyden mixing: rms(total) = 0.34056E-01 rms(broyden)= 0.34053E-01 rms(prec ) = 0.43062E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.5005 2.2402 1.0345 1.0345 1.0130 1.0130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -78109.88503525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64802388 PAW double counting = 82767.96416547 -82371.48082761 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5326.24884451 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79241509 eV energy without entropy = -846.80401092 energy(sigma->0) = -846.79628037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.2298343E-03 (-0.7243730E-03) number of electron 559.9999810 magnetization augmentation part 41.6685072 magnetization Broyden mixing: rms(total) = 0.11914E-01 rms(broyden)= 0.11901E-01 rms(prec ) = 0.21165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4978 2.9324 2.5227 1.1452 1.1452 0.9041 0.9173 0.9173 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -78127.81964672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79445861 PAW double counting = 82440.56510174 -82044.01516334 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5308.52749815 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79264492 eV energy without entropy = -846.80424076 energy(sigma->0) = -846.79651020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.2760492E-02 (-0.4425265E-03) number of electron 559.9999810 magnetization augmentation part 41.6739486 magnetization Broyden mixing: rms(total) = 0.13755E-01 rms(broyden)= 0.13749E-01 rms(prec ) = 0.17979E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5014 3.1263 2.5429 1.1422 1.1422 1.1423 1.1423 0.8865 0.8865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -78140.97107250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86559168 PAW double counting = 82341.00533067 -81944.40551100 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5295.49984721 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79540542 eV energy without entropy = -846.80700125 energy(sigma->0) = -846.79927070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3838434E-02 (-0.3054625E-03) number of electron 559.9999810 magnetization augmentation part 41.6733780 magnetization Broyden mixing: rms(total) = 0.96949E-02 rms(broyden)= 0.96862E-02 rms(prec ) = 0.12602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5880 3.4590 2.4390 2.1789 1.1305 1.1305 1.0215 0.9216 1.0054 1.0054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -78148.81023461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.89435859 PAW double counting = 82387.58905567 -81990.98714473 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5287.69538171 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.79924385 eV energy without entropy = -846.81083969 energy(sigma->0) = -846.80310913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.4641071E-02 (-0.1179225E-03) number of electron 559.9999810 magnetization augmentation part 41.6714220 magnetization Broyden mixing: rms(total) = 0.35892E-02 rms(broyden)= 0.35833E-02 rms(prec ) = 0.55403E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7055 4.7845 2.7574 2.4870 1.0774 1.0774 1.0804 1.0804 0.9082 0.9082 0.8940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -78157.66771481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92995392 PAW double counting = 82488.18322347 -82091.58887196 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5278.87057848 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80388492 eV energy without entropy = -846.81548076 energy(sigma->0) = -846.80775020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2243842E-02 (-0.4431987E-04) number of electron 559.9999810 magnetization augmentation part 41.6699458 magnetization Broyden mixing: rms(total) = 0.37090E-02 rms(broyden)= 0.37077E-02 rms(prec ) = 0.44309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7167 5.3247 2.8109 2.4814 1.0213 1.0213 1.0417 1.0417 1.1908 1.1029 0.8975 0.9493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -78162.28254988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93735449 PAW double counting = 82505.00710738 -82108.41691443 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.26122926 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80612876 eV energy without entropy = -846.81772460 energy(sigma->0) = -846.80999404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1177396E-02 (-0.2141126E-04) number of electron 559.9999810 magnetization augmentation part 41.6700469 magnetization Broyden mixing: rms(total) = 0.25122E-02 rms(broyden)= 0.25105E-02 rms(prec ) = 0.29987E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7250 5.6581 2.8068 2.4534 1.3221 1.3221 0.9998 0.9998 1.2964 1.0548 1.0548 0.8660 0.8660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -78163.60310229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93282173 PAW double counting = 82490.08976723 -82093.50046378 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5272.93643199 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80730616 eV energy without entropy = -846.81890200 energy(sigma->0) = -846.81117144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2427 total energy-change (2. order) :-0.7500055E-03 (-0.2932117E-05) number of electron 559.9999810 magnetization augmentation part 41.6703237 magnetization Broyden mixing: rms(total) = 0.13551E-02 rms(broyden)= 0.13548E-02 rms(prec ) = 0.17394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8711 6.8727 3.2045 2.5647 2.4692 0.9730 0.9730 1.1901 1.1901 1.0472 1.0472 0.8912 0.9509 0.9509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -78164.31491982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92920526 PAW double counting = 82478.11286917 -82081.52405634 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5272.22125738 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80805617 eV energy without entropy = -846.81965201 energy(sigma->0) = -846.81192145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2688 total energy-change (2. order) :-0.5801385E-03 (-0.4076319E-05) number of electron 559.9999810 magnetization augmentation part 41.6706561 magnetization Broyden mixing: rms(total) = 0.72276E-03 rms(broyden)= 0.72209E-03 rms(prec ) = 0.87397E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8651 7.1424 3.4575 2.6075 2.4861 0.9937 0.9937 1.2416 1.2416 1.0201 1.0201 0.8707 0.8707 1.0831 1.0831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -78165.07581877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92695676 PAW double counting = 82472.37134045 -82075.78342752 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5271.45779017 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80863630 eV energy without entropy = -846.82023214 energy(sigma->0) = -846.81250158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2697 total energy-change (2. order) :-0.1074236E-03 (-0.3124602E-05) number of electron 559.9999810 magnetization augmentation part 41.6703599 magnetization Broyden mixing: rms(total) = 0.67510E-03 rms(broyden)= 0.67402E-03 rms(prec ) = 0.74968E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8262 7.3833 3.6093 2.7976 2.4797 1.2846 1.2846 0.9880 0.9880 1.1743 0.9201 0.9201 1.0636 0.9817 0.8320 0.6867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -78165.21905330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92958199 PAW double counting = 82473.84684188 -82077.25897730 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5271.31723993 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80874373 eV energy without entropy = -846.82033957 energy(sigma->0) = -846.81260901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.3993748E-04 (-0.3347412E-06) number of electron 559.9999810 magnetization augmentation part 41.6704979 magnetization Broyden mixing: rms(total) = 0.60593E-03 rms(broyden)= 0.60589E-03 rms(prec ) = 0.65181E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8382 7.4798 3.8112 2.8208 2.4603 1.7568 1.2289 1.2289 0.9715 0.9715 1.0592 1.0592 0.8666 0.8821 0.8821 0.9659 0.9659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -78165.26537025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92951932 PAW double counting = 82473.29481454 -82076.70582510 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5271.27202511 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80878367 eV energy without entropy = -846.82037951 energy(sigma->0) = -846.81264895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.2134334E-04 (-0.2196658E-06) number of electron 559.9999810 magnetization augmentation part 41.6705491 magnetization Broyden mixing: rms(total) = 0.27912E-03 rms(broyden)= 0.27901E-03 rms(prec ) = 0.31013E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9113 7.8826 4.7355 2.9408 2.5012 2.2388 0.9935 0.9935 1.2492 1.2492 1.0136 1.0136 1.0348 1.0348 0.8549 0.8549 0.9508 0.9508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -78165.30019757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92998087 PAW double counting = 82475.57042428 -82078.98078312 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5271.23833240 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80880501 eV energy without entropy = -846.82040085 energy(sigma->0) = -846.81267029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.7270704E-05 (-0.1653756E-06) number of electron 559.9999810 magnetization augmentation part 41.6705491 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46234.48133611 -Hartree energ DENC = -78165.34757134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93059040 PAW double counting = 82476.06254309 -82079.47267153 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5271.19180584 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.80881228 eV energy without entropy = -846.82040812 energy(sigma->0) = -846.81267756 -------------------------------------------------------------------------------------------------------- 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 -90.3105 2 -90.2971 3 -90.2270 4 -89.9515 5 -90.0468 6 -90.2174 7 -90.3967 8 -90.1674 9 -90.2350 10 -90.1595 11 -89.9273 12 -90.4369 13 -90.2060 14 -90.3267 15 -90.4525 16 -90.2790 17 -91.2037 18 -89.9655 19 -90.3905 20 -90.1889 21 -90.4738 22 -90.2334 23 -90.1655 24 -90.6550 25 -89.9480 26 -90.5846 27 -90.1842 28 -91.1987 29 -90.7777 30 -90.6575 31 -90.5240 32 -75.4438 33 -76.3402 34 -76.1482 35 -75.9924 36 -76.4533 37 -76.1089 38 -76.1386 39 -75.8928 40 -76.0582 41 -76.2404 42 -76.0666 43 -75.6776 44 -76.1931 45 -76.3021 46 -76.1968 47 -76.7563 48 -75.4678 49 -75.9686 50 -76.0982 51 -76.1533 52 -76.4260 53 -76.1763 54 -76.1568 55 -76.1967 56 -76.0480 57 -76.3349 58 -76.0488 59 -76.3449 60 -76.1101 61 -76.0624 62 -76.5227 63 -75.4741 64 -76.5111 65 -76.1309 66 -76.9421 67 -76.5060 68 -76.4225 69 -76.1120 70 -76.6188 71 -76.0692 72 -76.3601 73 -76.0532 74 -76.5324 75 -76.2701 76 -76.7879 77 -76.2866 78 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----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.030550 0.118774 0.058451 3.62532 1.19678 7.19420 -0.075668 -0.051444 -0.077369 2.91891 0.84890 14.23599 -0.028114 0.008011 0.009854 0.96230 3.86229 3.50492 -0.005547 -0.034331 -0.022689 0.89405 3.71081 10.83523 -0.014786 0.516456 -0.546251 3.40850 3.60253 5.35461 -0.014705 0.020933 -0.080095 3.35107 3.36385 12.56258 -0.080331 0.000050 0.050514 1.23929 6.13935 8.94711 -0.104770 -0.190448 0.234860 3.68274 6.07182 7.18273 -0.029577 -0.002156 0.042784 3.28910 5.75101 14.49450 0.006967 -0.038698 -0.032043 1.08982 8.71998 3.43246 -0.001127 -0.011888 -0.036623 0.84398 8.52481 10.85858 0.438286 -0.344885 -0.024508 3.48793 8.48349 5.35145 -0.014861 -0.034590 -0.084858 3.36668 8.15476 12.63216 -0.025664 -0.022810 0.074704 6.07189 1.67656 9.05853 0.024358 -0.035186 -0.219238 8.45604 0.95268 7.21879 0.071747 -0.031479 -0.111636 7.92059 1.20817 14.46385 0.015785 0.013718 0.002024 5.79779 3.58460 3.47826 0.035220 -0.017208 -0.014902 5.83046 4.12716 10.79817 -0.230414 0.871966 -0.179196 8.23616 3.37556 5.37470 0.018772 0.061364 -0.084556 8.16340 3.46040 12.56072 -0.016906 -0.007324 -0.011472 6.14379 6.60354 9.02142 -0.060975 -0.088976 0.113321 8.51838 5.88055 7.14556 0.063441 0.023417 0.029863 8.01030 6.38859 15.22152 -0.041378 -0.034339 -0.111231 5.86898 8.46188 3.45629 0.038222 -0.002282 0.005466 5.73321 9.00119 10.85066 0.377444 -0.673999 0.575636 8.33456 8.27454 5.30321 0.004791 0.001333 -0.108415 8.19397 8.35860 12.76030 0.023235 -0.007253 -0.030167 9.42021 3.77823 15.24940 -0.010352 -0.026106 0.033972 5.26274 2.09784 15.18605 -0.008615 0.075590 0.027574 5.60425 4.98302 16.26874 0.092318 -0.010988 -0.259212 0.68013 0.15666 2.41968 -0.010278 -0.016928 0.016918 0.77674 0.28839 10.27115 -0.082401 -0.046272 0.043377 2.92021 2.35439 6.28671 0.005558 0.005198 0.036884 2.90364 1.80608 12.90612 -0.011653 -0.039726 0.031297 1.48725 2.62644 2.51923 0.005890 0.037979 0.010470 1.50449 2.70336 9.72062 -0.033715 -0.183958 -0.094108 4.05737 4.77897 6.27447 0.024291 -0.074461 -0.010264 3.47736 4.24039 13.94124 0.070024 0.026278 -0.003243 4.51547 3.01862 4.31122 0.030971 -0.022540 0.010785 4.35234 3.66185 11.25916 -0.428587 -0.653524 1.139078 2.15280 4.25210 4.55288 -0.038856 0.019806 0.018644 1.92133 3.96645 12.02994 -0.004090 0.026140 -0.047898 2.58763 0.69299 8.34567 0.020664 -0.006883 -0.012056 1.44245 0.68537 14.90504 -0.010173 0.010399 0.006328 0.11914 1.41836 7.87318 -0.032338 0.019728 -0.015025 8.72043 2.26864 15.44362 0.024808 0.008489 -0.016770 0.47749 5.07869 2.56876 -0.005354 -0.014704 0.024589 0.67346 5.14452 10.10211 -0.280359 0.159793 -0.462243 2.98699 7.24018 6.28258 -0.013084 0.051143 -0.010435 3.75892 6.70560 13.24556 0.008057 -0.031512 -0.015385 1.59822 7.43957 2.49717 0.003648 0.000994 0.019163 1.38621 7.59228 9.65365 -0.055635 0.123877 -0.042189 4.09230 9.67716 6.28416 0.020435 -0.025126 0.024267 3.64322 9.19462 13.85014 0.001883 0.059030 -0.001230 4.62673 7.89546 4.34654 0.014083 0.004395 0.028860 4.26854 8.48829 11.32903 0.242556 0.006298 -0.161140 2.25809 9.11915 4.50065 -0.018236 0.026627 0.029675 1.81294 8.36092 12.16776 0.002010 0.035445 -0.011132 2.68258 5.63446 8.39551 0.067250 0.019500 -0.073124 0.26254 6.26723 7.65904 -0.017825 0.058748 -0.085543 9.01833 5.23978 15.93486 -0.041860 0.022992 -0.021637 5.41966 9.63397 2.44706 0.010999 -0.015051 0.009723 5.59094 0.79048 10.34187 0.077450 -0.060992 0.261430 7.94797 1.90773 6.00750 -0.025807 0.022248 0.042665 7.64159 1.98219 13.04486 -0.000851 -0.009951 0.007745 6.32127 2.31611 2.53522 -0.016755 0.021648 0.008443 6.40232 3.17232 9.60885 0.081828 -0.059896 0.197397 8.54868 4.34355 6.64167 -0.014122 -0.091066 -0.035376 9.00429 4.18858 13.72508 0.039087 0.014820 0.007051 9.48451 3.21744 4.35364 0.051081 -0.033598 0.000768 9.20524 3.18990 11.41077 1.063572 -0.324805 -1.715949 6.96219 3.95791 4.55639 -0.041566 0.012326 0.014135 6.86776 4.25597 12.05105 -0.008904 0.001517 -0.008281 7.37668 0.95853 8.42851 -0.091011 0.025531 0.085072 6.49282 0.97237 15.25192 -0.021466 -0.029011 -0.057191 4.93530 1.82047 7.91530 0.075968 0.014434 0.090919 3.80022 1.46449 15.48579 0.032474 -0.008135 -0.010269 5.38295 4.77343 2.47535 -0.004777 -0.002858 -0.006410 5.71103 5.65066 10.26152 -0.203901 0.065893 -0.347106 8.03299 6.78748 5.88898 -0.033453 0.041857 0.000949 8.22723 7.01837 13.70563 0.072161 -0.010667 0.021341 6.36138 7.17899 2.51733 0.011753 0.019810 0.011803 6.30128 8.10329 9.62575 -0.009323 0.131686 -0.044690 8.65088 9.21306 6.59520 0.010529 -0.022693 0.021460 8.62506 9.55203 13.91961 0.001704 0.052242 -0.027164 9.58184 8.14126 4.28272 0.061428 -0.025756 0.015219 9.10970 8.08260 11.38462 -0.661617 0.549586 1.580199 7.06457 8.87128 4.48811 -0.056374 0.041780 -0.002514 6.74189 8.83394 12.16445 0.027254 0.017372 0.030127 7.54638 6.06967 8.42733 -0.025406 -0.006908 -0.003715 6.60274 5.57562 15.10562 0.019013 -0.092640 -0.055570 5.05150 6.64868 7.82851 0.008830 0.023651 -0.044721 4.20597 5.74912 15.87273 -0.004739 0.055342 0.111642 5.50771 3.34806 16.18186 0.101206 0.059935 -0.072118 5.23537 2.56213 13.59795 0.032385 -0.067762 -0.003460 8.07396 7.56150 16.36626 -0.055537 -0.059228 -0.066388 1.20118 3.56805 15.75389 0.012736 -0.022754 -0.002025 1.80973 6.32880 14.86318 -0.065766 -0.066389 0.117646 6.27369 5.30414 17.74419 0.045662 0.047449 -0.229386 3.91303 6.01027 18.55536 -0.085503 0.336332 0.416850 0.98784 1.10046 2.51593 0.003634 -0.013984 -0.013039 1.92887 2.91052 1.70251 0.007754 -0.014414 -0.005799 0.91756 5.97300 2.56970 0.009869 0.008121 -0.011084 2.02938 7.68826 1.66312 0.000460 -0.016904 0.005952 5.75480 0.82636 2.53414 0.004027 -0.012441 -0.027444 6.69750 2.58163 1.68004 0.000215 -0.010350 0.002027 5.75744 5.69562 2.54052 0.013121 0.015001 -0.011105 6.75099 7.43171 1.66419 0.004978 -0.020717 0.005777 5.98497 2.19231 13.07901 0.007310 0.016193 -0.060394 0.75032 0.12729 14.49811 0.022926 -0.002038 -0.011883 7.51735 8.35335 16.27635 0.020663 -0.069428 -0.047649 1.46409 2.62688 15.80244 0.055364 -0.028522 0.012652 1.32731 5.94098 15.61713 0.095674 0.043197 0.022736 7.25040 5.27128 17.72877 -0.077506 0.096434 0.086652 4.86654 6.16210 18.73242 -0.333114 -0.160020 0.049179 3.78557 6.42987 17.68393 -0.180644 -0.027876 0.101698 ----------------------------------------------------------------------------------- total drift: 0.034614 0.068871 0.015619 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.8088122794 eV energy without entropy= -846.8204081202 energy(sigma->0) = -846.81267756 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.501 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.604 0.924 0.472 2.000 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.623 0.969 0.493 2.085 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.514 2.113 13 0.619 0.975 0.508 2.102 14 0.623 0.985 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 0.943 0.466 2.028 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.601 0.900 0.440 1.942 29 0.625 0.959 0.476 2.060 30 0.627 0.975 0.492 2.095 31 0.622 0.956 0.478 2.056 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.237 2.977 0.006 4.219 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 3.002 0.006 4.243 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.005 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 4.237 50 1.235 2.988 0.006 4.228 51 1.235 2.988 0.006 4.228 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.989 0.007 4.237 56 1.235 2.991 0.006 4.231 57 1.233 3.001 0.005 4.238 58 1.234 2.992 0.005 4.231 59 1.233 2.990 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.242 2.947 0.006 4.195 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.993 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 2.997 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 1.241 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.221 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.976 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 2.949 0.005 4.187 87 1.229 3.009 0.004 4.242 88 1.239 2.960 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.979 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.241 2.981 0.007 4.229 93 1.231 3.007 0.005 4.242 94 1.236 2.976 0.006 4.218 95 1.233 2.990 0.005 4.228 96 1.244 2.984 0.010 4.239 97 1.243 2.954 0.011 4.208 98 1.246 2.959 0.011 4.216 99 1.243 2.962 0.010 4.215 100 1.245 2.953 0.011 4.209 101 1.251 2.935 0.015 4.202 102 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 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 108.13 239.30 16.11 363.54 total amount of memory used by VASP MPI-rank0 426160. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12094. kBytes fftplans : 26030. kBytes grid : 58576. kBytes one-center: 359. kBytes wavefun : 299101. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 1057.861 User time (sec): 866.923 System time (sec): 190.938 Elapsed time (sec): 1058.117 Maximum memory used (kb): 944836. Average memory used (kb): N/A Minor page faults: 313593 Major page faults: 0 Voluntary context switches: 22138