vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.02 01:13:31 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.126 0.129 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.372 0.123 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.300 0.087 0.608- 55 1.62 45 1.63 35 1.64 78 1.65 4 0.099 0.396 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.092 0.381 0.462- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.350 0.370 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.344 0.345 0.536- 39 1.64 43 1.64 35 1.66 41 1.67 8 0.127 0.630 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.378 0.623 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.337 0.590 0.619- 39 1.62 99 1.63 51 1.64 94 1.66 11 0.112 0.895 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.087 0.875 0.463- 53 1.62 33 1.62 88 1.63 59 1.64 13 0.358 0.871 0.228- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.346 0.837 0.539- 57 1.62 51 1.62 55 1.62 59 1.63 15 0.623 0.172 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.868 0.098 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.813 0.124 0.617- 66 1.64 76 1.65 47 1.65 86 1.66 18 0.595 0.368 0.148- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.598 0.424 0.461- 41 1.62 80 1.62 68 1.63 74 1.63 20 0.845 0.346 0.229- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.838 0.355 0.536- 72 1.58 74 1.60 70 1.61 66 1.64 22 0.630 0.678 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.874 0.603 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.822 0.656 0.650- 92 1.63 97 1.64 82 1.66 62 1.69 25 0.602 0.868 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.588 0.924 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.855 0.849 0.226- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.841 0.858 0.545- 90 1.64 82 1.64 88 1.68 86 1.72 29 0.967 0.388 0.651- 98 1.62 70 1.63 62 1.66 47 1.67 30 0.540 0.215 0.648- 95 1.62 78 1.62 96 1.65 76 1.67 31 0.575 0.511 0.695- 95 1.64 94 1.64 92 1.64 100 1.66 32 0.070 0.016 0.103- 102 1.00 11 1.61 33 0.080 0.030 0.438- 12 1.62 1 1.63 34 0.300 0.242 0.268- 2 1.63 6 1.63 35 0.298 0.185 0.551- 3 1.64 7 1.66 36 0.153 0.270 0.108- 103 0.97 4 1.67 37 0.154 0.277 0.415- 1 1.62 5 1.62 38 0.416 0.490 0.268- 9 1.62 6 1.63 39 0.357 0.435 0.595- 10 1.62 7 1.64 40 0.463 0.310 0.184- 6 1.63 18 1.63 41 0.447 0.376 0.481- 19 1.62 7 1.67 42 0.221 0.436 0.194- 6 1.63 4 1.63 43 0.197 0.407 0.513- 5 1.60 7 1.64 44 0.266 0.071 0.356- 1 1.63 2 1.63 45 0.148 0.070 0.636- 111 0.98 3 1.63 46 0.012 0.146 0.336- 16 1.62 1 1.62 47 0.895 0.233 0.659- 17 1.65 29 1.67 48 0.049 0.521 0.110- 104 1.00 4 1.61 49 0.069 0.528 0.431- 5 1.63 8 1.63 50 0.307 0.743 0.268- 9 1.63 13 1.63 51 0.386 0.688 0.566- 14 1.62 10 1.64 52 0.164 0.763 0.107- 105 0.97 11 1.67 53 0.142 0.779 0.412- 12 1.62 8 1.62 54 0.420 0.993 0.268- 2 1.63 13 1.63 55 0.374 0.944 0.591- 3 1.62 14 1.62 56 0.475 0.810 0.186- 13 1.63 25 1.63 57 0.438 0.871 0.484- 14 1.62 26 1.62 58 0.232 0.936 0.192- 13 1.62 11 1.63 59 0.186 0.858 0.519- 14 1.63 12 1.64 60 0.275 0.578 0.358- 8 1.63 9 1.63 61 0.027 0.643 0.327- 23 1.62 8 1.62 62 0.926 0.538 0.680- 29 1.66 24 1.69 63 0.556 0.989 0.104- 106 1.00 25 1.61 64 0.574 0.081 0.441- 26 1.62 15 1.63 65 0.816 0.196 0.256- 16 1.62 20 1.62 66 0.784 0.203 0.557- 17 1.64 21 1.64 67 0.649 0.238 0.108- 107 0.97 18 1.67 68 0.657 0.326 0.410- 15 1.63 19 1.63 69 0.877 0.446 0.283- 23 1.62 20 1.62 70 0.924 0.430 0.586- 21 1.61 29 1.63 71 0.973 0.330 0.186- 20 1.62 4 1.62 72 0.945 0.327 0.487- 21 1.58 5 1.63 73 0.714 0.406 0.194- 20 1.62 18 1.63 74 0.705 0.437 0.514- 21 1.60 19 1.63 75 0.757 0.098 0.360- 15 1.62 16 1.62 76 0.666 0.100 0.651- 17 1.65 30 1.67 77 0.506 0.187 0.338- 15 1.62 2 1.62 78 0.390 0.150 0.661- 30 1.62 3 1.65 79 0.552 0.490 0.106- 108 1.00 18 1.61 80 0.586 0.580 0.438- 19 1.62 22 1.62 81 0.824 0.697 0.251- 23 1.62 27 1.63 82 0.844 0.720 0.585- 28 1.64 24 1.66 83 0.653 0.737 0.107- 109 0.97 25 1.66 84 0.647 0.832 0.411- 26 1.62 22 1.62 85 0.888 0.945 0.282- 16 1.62 27 1.63 86 0.885 0.980 0.594- 17 1.66 28 1.72 87 0.983 0.835 0.183- 27 1.62 11 1.62 88 0.935 0.829 0.486- 12 1.63 28 1.68 89 0.725 0.910 0.192- 27 1.62 25 1.63 90 0.692 0.907 0.519- 28 1.64 26 1.66 91 0.774 0.623 0.360- 22 1.61 23 1.62 92 0.677 0.573 0.645- 24 1.63 31 1.64 93 0.518 0.682 0.334- 22 1.62 9 1.62 94 0.431 0.589 0.678- 31 1.64 10 1.66 95 0.565 0.343 0.691- 30 1.62 31 1.64 96 0.538 0.263 0.581- 110 0.98 30 1.65 97 0.829 0.776 0.699- 112 0.97 24 1.64 98 0.123 0.366 0.672- 113 0.98 29 1.62 99 0.185 0.650 0.634- 114 0.97 10 1.63 100 0.644 0.542 0.758- 115 0.98 31 1.66 101 0.402 0.618 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 0.135 0.610 0.666- 99 0.97 115 0.744 0.540 0.757- 100 0.98 116 0.500 0.632 0.799- 101 0.98 117 0.392 0.660 0.754- 101 0.98 LATTYP: Found a simple tetragonal cell. ALAT = 9.7443200000 C/A-ratio = 2.4042395980 Lattice vectors: A1 = ( 9.7443200000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 9.7443200000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 23.4276800000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2224.4997 direct lattice vectors reciprocal lattice vectors 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 9.744320000 0.000000000 0.000000000 0.102623888 0.000000000 0.000000000 0.000000000 23.427680000 0.000000000 0.000000000 0.042684551 length of vectors 9.744320000 9.744320000 23.427680000 0.102623888 0.102623888 0.042684551 position of ions in fractional coordinates (direct lattice) 0.126375450 0.128919810 0.385945400 0.372044600 0.122818360 0.307081140 0.299709990 0.087005490 0.607700800 0.098754660 0.396363280 0.149605890 0.091750500 0.380817380 0.462496790 0.349793920 0.369705280 0.228559080 0.343833780 0.345135180 0.536212060 0.127180760 0.630044270 0.381903530 0.377937440 0.623114260 0.306591650 0.337374940 0.590135710 0.618715310 0.111841320 0.894877960 0.146512900 0.086612610 0.874849490 0.463493530 0.357945350 0.870609010 0.228424420 0.345609240 0.836968700 0.539187070 0.623120740 0.172055220 0.386659330 0.867791580 0.097768140 0.308130770 0.812869920 0.123904410 0.617375410 0.594991240 0.367865590 0.148467950 0.598344300 0.423545010 0.460915150 0.845226950 0.346413570 0.229416780 0.837767890 0.355022010 0.536158930 0.630499440 0.677681050 0.385075330 0.874189030 0.603484920 0.305004830 0.821745620 0.655779050 0.649876720 0.602297830 0.868391200 0.147530340 0.588364490 0.923737220 0.463155620 0.855324540 0.849165190 0.226365170 0.840926070 0.857816540 0.544720480 0.966659010 0.387705200 0.650879830 0.540112690 0.215110210 0.648215790 0.574577590 0.510897220 0.694525460 0.069797280 0.016076620 0.103283030 0.079711850 0.029595340 0.438419330 0.299683470 0.241616580 0.268345370 0.298216990 0.185257940 0.550909120 0.152627170 0.269535860 0.107532220 0.154396910 0.277429470 0.414920370 0.416383490 0.490435990 0.267822790 0.356711630 0.435482320 0.594985850 0.463395240 0.309782700 0.184022700 0.446654460 0.375793310 0.480591990 0.220928500 0.436366630 0.194337700 0.197151840 0.406996590 0.513487700 0.265553040 0.071117070 0.356231120 0.148072940 0.070449260 0.636246860 0.012226590 0.145558030 0.336063180 0.894987760 0.232783570 0.659153640 0.049001660 0.521195200 0.109646240 0.069113070 0.527951150 0.431203830 0.306536350 0.743015770 0.268168910 0.385931600 0.688164530 0.565502250 0.164015340 0.763477170 0.106590760 0.142258330 0.779149460 0.412061900 0.419967880 0.993107300 0.268236470 0.373997710 0.943655620 0.591147150 0.474812960 0.810262580 0.185530300 0.438054170 0.871101010 0.483574700 0.231734160 0.935842340 0.192108360 0.186180510 0.857955210 0.519385670 0.275296870 0.578229810 0.358358600 0.026943220 0.643167600 0.326922520 0.925607620 0.537798580 0.680088940 0.556186430 0.988675300 0.104451720 0.573763750 0.081122520 0.441438260 0.815651800 0.195778470 0.256427260 0.784274770 0.203163610 0.556728060 0.648713400 0.237688230 0.108214840 0.657030600 0.325555300 0.410149520 0.877298620 0.445752450 0.283496540 0.923872670 0.429730590 0.585890850 0.973337730 0.330186080 0.185833320 0.944677150 0.327359510 0.487063690 0.714486690 0.406175750 0.194487420 0.704820790 0.436753320 0.514411800 0.757023620 0.098367930 0.359767150 0.666427100 0.099747550 0.651070160 0.506479600 0.186823210 0.337860890 0.390257910 0.149956690 0.661104370 0.552418840 0.489868350 0.105659010 0.586087660 0.579892960 0.438008160 0.824376510 0.696557110 0.251368310 0.844053730 0.720167130 0.585115270 0.652829290 0.736735910 0.107450990 0.646662320 0.831590890 0.410870700 0.887787000 0.945480190 0.281512970 0.884992490 0.980171270 0.594162650 0.983325480 0.835488210 0.182805940 0.934873140 0.829467640 0.485947470 0.724993590 0.910405040 0.191573100 0.691876790 0.906623650 0.519237720 0.774439330 0.622893030 0.359716800 0.677350790 0.572505700 0.645278260 0.518404930 0.682313640 0.334156250 0.431372890 0.589469980 0.677590670 0.564824570 0.343349100 0.690838560 0.537653300 0.263308030 0.580528530 0.828799030 0.776397480 0.698569220 0.123091910 0.366172540 0.672442380 0.185227380 0.649627190 0.634300380 0.643734350 0.542322740 0.757829580 0.401977140 0.618019340 0.791817420 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 0.614354570 0.224964420 0.558374320 0.077112440 0.013094940 0.618856310 0.771276710 0.857243360 0.694848110 0.149993660 0.269565880 0.674518320 0.135296200 0.609748630 0.666231850 0.743918170 0.540498470 0.757151340 0.500354650 0.631917960 0.799327450 0.391628130 0.659741230 0.753818630 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 0.29970999 0.08700549 0.60770080 0.09875466 0.39636328 0.14960589 0.09175050 0.38081738 0.46249679 0.34979392 0.36970528 0.22855908 0.34383378 0.34513518 0.53621206 0.12718076 0.63004427 0.38190353 0.37793744 0.62311426 0.30659165 0.33737494 0.59013571 0.61871531 0.11184132 0.89487796 0.14651290 0.08661261 0.87484949 0.46349353 0.35794535 0.87060901 0.22842442 0.34560924 0.83696870 0.53918707 0.62312074 0.17205522 0.38665933 0.86779158 0.09776814 0.30813077 0.81286992 0.12390441 0.61737541 0.59499124 0.36786559 0.14846795 0.59834430 0.42354501 0.46091515 0.84522695 0.34641357 0.22941678 0.83776789 0.35502201 0.53615893 0.63049944 0.67768105 0.38507533 0.87418903 0.60348492 0.30500483 0.82174562 0.65577905 0.64987672 0.60229783 0.86839120 0.14753034 0.58836449 0.92373722 0.46315562 0.85532454 0.84916519 0.22636517 0.84092607 0.85781654 0.54472048 0.96665901 0.38770520 0.65087983 0.54011269 0.21511021 0.64821579 0.57457759 0.51089722 0.69452546 0.06979728 0.01607662 0.10328303 0.07971185 0.02959534 0.43841933 0.29968347 0.24161658 0.26834537 0.29821699 0.18525794 0.55090912 0.15262717 0.26953586 0.10753222 0.15439691 0.27742947 0.41492037 0.41638349 0.49043599 0.26782279 0.35671163 0.43548232 0.59498585 0.46339524 0.30978270 0.18402270 0.44665446 0.37579331 0.48059199 0.22092850 0.43636663 0.19433770 0.19715184 0.40699659 0.51348770 0.26555304 0.07111707 0.35623112 0.14807294 0.07044926 0.63624686 0.01222659 0.14555803 0.33606318 0.89498776 0.23278357 0.65915364 0.04900166 0.52119520 0.10964624 0.06911307 0.52795115 0.43120383 0.30653635 0.74301577 0.26816891 0.38593160 0.68816453 0.56550225 0.16401534 0.76347717 0.10659076 0.14225833 0.77914946 0.41206190 0.41996788 0.99310730 0.26823647 0.37399771 0.94365562 0.59114715 0.47481296 0.81026258 0.18553030 0.43805417 0.87110101 0.48357470 0.23173416 0.93584234 0.19210836 0.18618051 0.85795521 0.51938567 0.27529687 0.57822981 0.35835860 0.02694322 0.64316760 0.32692252 0.92560762 0.53779858 0.68008894 0.55618643 0.98867530 0.10445172 0.57376375 0.08112252 0.44143826 0.81565180 0.19577847 0.25642726 0.78427477 0.20316361 0.55672806 0.64871340 0.23768823 0.10821484 0.65703060 0.32555530 0.41014952 0.87729862 0.44575245 0.28349654 0.92387267 0.42973059 0.58589085 0.97333773 0.33018608 0.18583332 0.94467715 0.32735951 0.48706369 0.71448669 0.40617575 0.19448742 0.70482079 0.43675332 0.51441180 0.75702362 0.09836793 0.35976715 0.66642710 0.09974755 0.65107016 0.50647960 0.18682321 0.33786089 0.39025791 0.14995669 0.66110437 0.55241884 0.48986835 0.10565901 0.58608766 0.57989296 0.43800816 0.82437651 0.69655711 0.25136831 0.84405373 0.72016713 0.58511527 0.65282929 0.73673591 0.10745099 0.64666232 0.83159089 0.41087070 0.88778700 0.94548019 0.28151297 0.88499249 0.98017127 0.59416265 0.98332548 0.83548821 0.18280594 0.93487314 0.82946764 0.48594747 0.72499359 0.91040504 0.19157310 0.69187679 0.90662365 0.51923772 0.77443933 0.62289303 0.35971680 0.67735079 0.57250570 0.64527826 0.51840493 0.68231364 0.33415625 0.43137289 0.58946998 0.67759067 0.56482457 0.34334910 0.69083856 0.53765330 0.26330803 0.58052853 0.82879903 0.77639748 0.69856922 0.12309191 0.36617254 0.67244238 0.18522738 0.64962719 0.63430038 0.64373435 0.54232274 0.75782958 0.40197714 0.61801934 0.79181742 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 0.61435457 0.22496442 0.55837432 0.07711244 0.01309494 0.61885631 0.77127671 0.85724336 0.69484811 0.14999366 0.26956588 0.67451832 0.13529620 0.60974863 0.66623185 0.74391817 0.54049847 0.75715134 0.50035465 0.63191796 0.79932745 0.39162813 0.65974123 0.75381863 position of ions in cartesian coordinates (Angst): 1.23144282 1.25623588 9.04180533 3.62532164 1.19678140 7.19419868 2.92047005 0.84780934 14.23701988 0.96229701 3.86229064 3.50491892 0.89404623 3.71080641 10.83522680 3.40850389 3.60252655 5.35460899 3.35042638 3.36310764 12.56220455 1.23929002 6.13935298 8.94711369 3.68274336 6.07182475 7.18273107 3.28748938 5.75047120 14.49506429 1.08981761 8.71997720 3.43245734 0.84398099 8.52481338 10.85857810 3.48793403 8.48349279 5.35145422 3.36772703 8.15569084 12.63190214 6.07188789 1.67656112 9.05853105 8.45603885 0.95268404 7.21878908 7.92086462 1.20736422 14.46367355 5.79778504 3.58460003 3.47825962 5.83045833 4.12715811 10.79817264 8.23616187 3.37556468 5.37470291 8.16347841 3.45944807 12.56095984 6.14378830 6.60354101 9.02142161 8.51837765 5.88055018 7.14555556 8.00735228 6.39012091 15.22510384 5.86898279 8.46188174 3.45629360 5.73321187 9.00119107 10.85066166 8.33455602 8.27453734 5.30321077 8.19425272 8.35883887 12.76153709 9.41943472 3.77792353 15.24860438 5.26303089 2.09610272 15.18619210 5.59886790 4.97834600 16.27112023 0.68012703 0.15665573 2.41968178 0.77673777 0.28838646 10.27114777 2.92021163 2.35438927 6.28670946 2.90592178 1.80521265 12.90652257 1.48724799 2.62644367 2.51923044 1.50449290 2.70336153 9.72062165 4.05737397 4.77896523 6.27446662 3.47591227 4.24347908 13.93913810 4.51547151 3.01862176 4.31122493 4.35234399 3.66185027 11.25915535 2.15279800 4.25209608 4.55288145 1.92111062 3.96590501 12.02982552 2.58763380 0.69298749 8.34566869 1.44287011 0.68648013 14.90578784 0.11913981 1.41836402 7.87318064 8.72104713 2.26831760 15.44244055 0.47748786 5.07869281 2.56875702 0.67345987 5.14452495 10.10210534 2.98698829 7.24018343 6.28257541 3.76064101 6.70569539 13.24840575 1.59821796 7.43956586 2.49717422 1.38621069 7.59228167 9.65365433 4.09230141 9.67715533 6.28415818 3.64435337 9.19528233 13.84920626 4.62672942 7.89545786 4.34654450 4.26854001 8.48828699 11.32903333 2.25809181 9.11914723 4.50065318 1.81420247 8.36019011 12.16800127 2.68258080 5.63445630 8.39551061 0.26254336 6.26723091 7.65903618 9.01941684 5.24048146 15.93290606 5.41965855 9.63396850 2.44706147 5.59093758 0.79048379 10.34187430 7.94797215 1.90772806 6.00749579 7.64222433 1.97969123 13.04284684 6.32127096 2.31611017 2.53522264 6.40231642 3.17231502 9.60885171 8.54867849 4.34355451 6.64166622 9.00251094 4.18743238 13.72606335 9.48451431 3.21743882 4.35364355 9.20523645 3.18989582 11.41077227 6.96218694 3.95790648 4.55638904 6.86799932 4.25586411 12.05147504 7.37668040 0.95852859 8.42850966 6.49387892 0.97197205 15.25306337 4.93529930 1.82046514 7.91529682 3.80279796 1.46122597 15.48814163 5.38294595 4.77343396 2.47534548 5.71102571 5.65066257 10.26151501 8.03298851 6.78747538 5.88897633 8.22472964 7.01753897 13.70789331 6.36137751 7.17899046 2.51732741 6.30128458 8.10328774 9.62574728 8.65088062 9.21306153 6.59519578 8.62365002 9.55110251 13.91985243 9.58183814 8.14126447 4.28271906 9.10970304 8.08259811 11.38462182 7.06456954 8.87127804 4.48811328 6.74186884 8.83443097 12.16453515 7.54638465 6.06966901 8.42733008 6.60032285 5.57867874 15.11737259 5.05150353 6.64868245 7.82850569 4.20343548 5.74398412 15.87437739 5.50383135 3.34570350 16.18474472 5.23906580 2.56575770 13.60043663 8.07608296 7.56546549 16.36585614 1.19944696 3.56810240 15.75376490 1.80491486 6.33017522 14.86018633 6.27275350 5.28456632 17.75418889 3.91699388 6.02217822 18.55044513 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 5.98646752 2.19212530 13.08141489 0.75140829 0.12760129 14.49836760 7.51556707 8.35325362 16.27867917 1.46158622 2.62673620 15.80239936 1.31836947 5.94158577 15.60826659 7.24897670 5.26679005 17.73829931 4.87561582 6.15761082 18.72638771 3.81614982 6.42872966 17.66022164 -------------------------------------------------------------------------------------------------------- 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) : 0.4236930E+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 = 46215.85035091 -Hartree energ DENC = -76321.02828177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10678838 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.01006559 eigenvalues EBANDS = -1931.04835069 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4236.93035765 eV energy without entropy = 4236.94042324 energy(sigma->0) = 4236.93371285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3357 total energy-change (2. order) :-0.4665775E+04 (-0.4568849E+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 = 46215.85035091 -Hartree energ DENC = -76321.02828177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10678838 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01809690 eigenvalues EBANDS = -6596.85112715 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.84425632 eV energy without entropy = -428.86235322 energy(sigma->0) = -428.85028862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5140082E+03 (-0.5117801E+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 = 46215.85035091 -Hartree energ DENC = -76321.02828177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10678838 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01171208 eigenvalues EBANDS = -7110.85291458 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.85242857 eV energy without entropy = -942.86414065 energy(sigma->0) = -942.85633260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.1231780E+02 (-0.1227145E+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 = 46215.85035091 -Hartree energ DENC = -76321.02828177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10678838 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01169840 eigenvalues EBANDS = -7123.17069899 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.17022666 eV energy without entropy = -955.18192506 energy(sigma->0) = -955.17412613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.4048281E+00 (-0.4042756E+00) number of electron 559.9999850 magnetization augmentation part 51.8786572 magnetization Broyden mixing: rms(total) = 0.81221E+01 rms(broyden)= 0.81164E+01 rms(prec ) = 0.84336E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -76321.02828177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.10678838 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.01169379 eigenvalues EBANDS = -7123.57552244 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.57505472 eV energy without entropy = -955.58674851 energy(sigma->0) = -955.57895265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) : 0.1079729E+03 (-0.4702856E+02) number of electron 559.9999881 magnetization augmentation part 42.2387413 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= 1.1349 1.1349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -77624.43888428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.98855265 PAW double counting = 45902.33910736 -45505.68451636 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5772.38553505 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.60215793 eV energy without entropy = -847.61375377 energy(sigma->0) = -847.60602321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4546037E+00 (-0.1441283E+01) number of electron 559.9999883 magnetization augmentation part 41.5593743 magnetization Broyden mixing: rms(total) = 0.14607E+01 rms(broyden)= 0.14605E+01 rms(prec ) = 0.14887E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 1.2786 1.2786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -77832.65227115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.12718519 PAW double counting = 65556.19539741 -65159.20494233 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5575.19204107 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.14755423 eV energy without entropy = -847.15915006 energy(sigma->0) = -847.15141951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) : 0.3334225E+00 (-0.9633202E-01) number of electron 559.9999882 magnetization augmentation part 41.7720060 magnetization Broyden mixing: rms(total) = 0.59320E+00 rms(broyden)= 0.59318E+00 rms(prec ) = 0.61050E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5566 1.0860 1.0860 2.4977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -77929.81531810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.08305832 PAW double counting = 75577.73457465 -75180.79812731 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5481.59743705 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.81413176 eV energy without entropy = -846.82572760 energy(sigma->0) = -846.81799704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) : 0.4884552E-01 (-0.4062989E-01) number of electron 559.9999883 magnetization augmentation part 41.6971821 magnetization Broyden mixing: rms(total) = 0.85335E-01 rms(broyden)= 0.85289E-01 rms(prec ) = 0.96115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5003 2.5216 1.0373 1.0373 1.4050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -78054.39257498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.97726534 PAW double counting = 83402.60386103 -83006.23502008 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5362.29793529 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.76528624 eV energy without entropy = -846.77688207 energy(sigma->0) = -846.76915152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.5338050E-02 (-0.7324531E-02) number of electron 559.9999883 magnetization augmentation part 41.6536609 magnetization Broyden mixing: rms(total) = 0.59626E-01 rms(broyden)= 0.59596E-01 rms(prec ) = 0.67927E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3799 2.5549 1.6473 1.0251 1.0251 0.6471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -78078.26342629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.54272565 PAW double counting = 82984.28482686 -82587.87956854 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5339.03429970 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77062429 eV energy without entropy = -846.78222012 energy(sigma->0) = -846.77448957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) : 0.7549374E-03 (-0.6614221E-03) number of electron 559.9999883 magnetization augmentation part 41.6674643 magnetization Broyden mixing: rms(total) = 0.34229E-01 rms(broyden)= 0.34225E-01 rms(prec ) = 0.43166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4716 2.5027 2.2305 1.0352 1.0352 1.0131 1.0131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -78089.01149478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.64409432 PAW double counting = 82778.83151467 -82382.34551584 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5328.46758546 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.76986935 eV energy without entropy = -846.78146518 energy(sigma->0) = -846.77373463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) :-0.3644946E-03 (-0.7203165E-03) number of electron 559.9999883 magnetization augmentation part 41.6675157 magnetization Broyden mixing: rms(total) = 0.11939E-01 rms(broyden)= 0.11927E-01 rms(prec ) = 0.21162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4970 2.9297 2.5225 1.1445 1.1445 0.9057 0.9160 0.9160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -78106.74030504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79055535 PAW double counting = 82450.53179538 -82053.97921706 entropy T*S EENTRO = 0.01159583 eigenvalues EBANDS = -5310.95218020 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77023385 eV energy without entropy = -846.78182968 energy(sigma->0) = -846.77409912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.2816684E-02 (-0.4419176E-03) number of electron 559.9999883 magnetization augmentation part 41.6729724 magnetization Broyden mixing: rms(total) = 0.13773E-01 rms(broyden)= 0.13767E-01 rms(prec ) = 0.17980E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5014 3.1272 2.5431 1.1402 1.1402 1.1421 1.1421 0.8881 0.8881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -78119.77311919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86125707 PAW double counting = 82348.66710253 -81952.06417249 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5298.04323618 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77305053 eV energy without entropy = -846.78464636 energy(sigma->0) = -846.77691581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.3888701E-02 (-0.3079987E-03) number of electron 559.9999883 magnetization augmentation part 41.6724845 magnetization Broyden mixing: rms(total) = 0.97267E-02 rms(broyden)= 0.97181E-02 rms(prec ) = 0.12608E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5860 3.4484 2.4398 2.1696 1.1317 1.1317 1.0180 0.9304 1.0024 1.0024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -78127.56266493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.88978556 PAW double counting = 82394.38824101 -81997.78294846 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5290.28847015 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.77693923 eV energy without entropy = -846.78853507 energy(sigma->0) = -846.78080451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.4646120E-02 (-0.1180842E-03) number of electron 559.9999883 magnetization augmentation part 41.6704643 magnetization Broyden mixing: rms(total) = 0.35885E-02 rms(broyden)= 0.35825E-02 rms(prec ) = 0.55380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7038 4.7763 2.7524 2.4884 1.0802 1.0802 1.0776 1.0776 0.9058 0.9058 0.8932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -78136.28476701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92525741 PAW double counting = 82495.47934221 -82098.88210096 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5281.59843475 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78158535 eV energy without entropy = -846.79318119 energy(sigma->0) = -846.78545063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2250370E-02 (-0.4418046E-04) number of electron 559.9999883 magnetization augmentation part 41.6690070 magnetization Broyden mixing: rms(total) = 0.37284E-02 rms(broyden)= 0.37271E-02 rms(prec ) = 0.44474E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7150 5.3119 2.8076 2.4821 1.0215 1.0215 1.0426 1.0426 1.1589 1.1275 0.9366 0.9126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -78140.88168354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93271918 PAW double counting = 82512.37813309 -82115.78495046 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5277.00717172 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78383572 eV energy without entropy = -846.79543156 energy(sigma->0) = -846.78770100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1163086E-02 (-0.2159476E-04) number of electron 559.9999883 magnetization augmentation part 41.6690985 magnetization Broyden mixing: rms(total) = 0.25214E-02 rms(broyden)= 0.25197E-02 rms(prec ) = 0.30073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7245 5.6541 2.8079 2.4555 1.3244 1.3244 1.0016 1.0016 1.2870 1.0549 1.0549 0.8642 0.8642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -78142.19013794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92817296 PAW double counting = 82497.56686990 -82100.97456916 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5275.69445230 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78499881 eV energy without entropy = -846.79659464 energy(sigma->0) = -846.78886409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2382 total energy-change (2. order) :-0.7525645E-03 (-0.2951759E-05) number of electron 559.9999883 magnetization augmentation part 41.6693761 magnetization Broyden mixing: rms(total) = 0.13496E-02 rms(broyden)= 0.13493E-02 rms(prec ) = 0.17331E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8714 6.8704 3.2092 2.5396 2.4968 0.9730 0.9730 1.1916 1.1916 1.0420 1.0420 0.8963 0.9515 0.9515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -78142.91259230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92442524 PAW double counting = 82485.66320165 -82089.07145282 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.96845088 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78575137 eV energy without entropy = -846.79734721 energy(sigma->0) = -846.78961665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2670 total energy-change (2. order) :-0.5771026E-03 (-0.4016907E-05) number of electron 559.9999883 magnetization augmentation part 41.6697080 magnetization Broyden mixing: rms(total) = 0.72914E-03 rms(broyden)= 0.72849E-03 rms(prec ) = 0.87916E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8638 7.1180 3.4479 2.6043 2.4852 0.9948 0.9948 1.2508 1.2508 1.0203 1.0203 0.8707 0.8707 1.0823 1.0823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -78143.67278416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92212282 PAW double counting = 82479.51272124 -82082.92181250 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.20569361 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78632847 eV energy without entropy = -846.79792431 energy(sigma->0) = -846.79019375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2661 total energy-change (2. order) :-0.1063931E-03 (-0.3129459E-05) number of electron 559.9999883 magnetization augmentation part 41.6694134 magnetization Broyden mixing: rms(total) = 0.66753E-03 rms(broyden)= 0.66645E-03 rms(prec ) = 0.74231E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8225 7.3463 3.5911 2.7952 2.4785 1.2905 1.2905 0.9898 0.9898 1.1553 1.0865 0.9271 0.9271 0.9594 0.8462 0.6649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -78143.81665363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92487866 PAW double counting = 82481.29195496 -82084.70107632 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.06465627 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78643487 eV energy without entropy = -846.79803070 energy(sigma->0) = -846.79030015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.3935281E-04 (-0.3458214E-06) number of electron 559.9999883 magnetization augmentation part 41.6695504 magnetization Broyden mixing: rms(total) = 0.60647E-03 rms(broyden)= 0.60643E-03 rms(prec ) = 0.65262E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8355 7.4543 3.7963 2.8148 2.4559 1.7507 1.2287 1.2287 1.0588 1.0588 0.8713 0.8838 0.8838 0.9726 0.9726 0.9684 0.9684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -78143.86443505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92481038 PAW double counting = 82480.69297429 -82084.10098745 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5274.01795414 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78647422 eV energy without entropy = -846.79807006 energy(sigma->0) = -846.79033950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2142587E-04 (-0.2171869E-06) number of electron 559.9999883 magnetization augmentation part 41.6696036 magnetization Broyden mixing: rms(total) = 0.28795E-03 rms(broyden)= 0.28785E-03 rms(prec ) = 0.31909E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9119 7.8960 4.7406 2.9394 2.4997 2.2265 0.9956 0.9956 1.2504 1.2504 1.0123 1.0123 1.0358 1.0358 0.8550 0.8550 0.9510 0.9510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -78143.90288859 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92524421 PAW double counting = 82482.90567384 -82086.31305090 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.98059194 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78649565 eV energy without entropy = -846.79809148 energy(sigma->0) = -846.79036092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.7300187E-05 (-0.1724068E-06) number of electron 559.9999883 magnetization augmentation part 41.6696036 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 46215.85035091 -Hartree energ DENC = -78143.95252111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92583022 PAW double counting = 82483.31885612 -82086.72598709 entropy T*S EENTRO = 0.01159584 eigenvalues EBANDS = -5273.93179883 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.78650295 eV energy without entropy = -846.79809878 energy(sigma->0) = -846.79036822 -------------------------------------------------------------------------------------------------------- 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 -90.3179 2 -90.3019 3 -90.2445 4 -89.9523 5 -90.0551 6 -90.2201 7 -90.4122 8 -90.1742 9 -90.2397 10 -90.1730 11 -89.9279 12 -90.4478 13 -90.2087 14 -90.3371 15 -90.4587 16 -90.2836 17 -91.2119 18 -89.9662 19 -90.3987 20 -90.1916 21 -90.4803 22 -90.2397 23 -90.1700 24 -90.6568 25 -89.9486 26 -90.5923 27 -90.1868 28 -91.2090 29 -90.7744 30 -90.6616 31 -90.5356 32 -75.4435 33 -76.3497 34 -76.1520 35 -76.0131 36 -76.4530 37 -76.1169 38 -76.1424 39 -75.9069 40 -76.0599 41 -76.2499 42 -76.0685 43 -75.6916 44 -76.1994 45 -76.3142 46 -76.2026 47 -76.7623 48 -75.4678 49 -75.9764 50 -76.1019 51 -76.1532 52 -76.4255 53 -76.1841 54 -76.1605 55 -76.2159 56 -76.0496 57 -76.3496 58 -76.0505 59 -76.3530 60 -76.1161 61 -76.0678 62 -76.5149 63 -75.4738 64 -76.5181 65 -76.1345 66 -76.9470 67 -76.5056 68 -76.4293 69 -76.1158 70 -76.6284 71 -76.0709 72 -76.3676 73 -76.0549 74 -76.5370 75 -76.2756 76 -76.7971 77 -76.2920 78 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----------------------------------------------------------------------------------- 1.23144 1.25624 9.04181 0.030760 0.119594 0.052899 3.62532 1.19678 7.19420 -0.075120 -0.051316 -0.081433 2.92047 0.84781 14.23702 -0.054971 0.043980 0.033490 0.96230 3.86229 3.50492 -0.005451 -0.034217 -0.026353 0.89405 3.71081 10.83523 -0.027946 0.514739 -0.559321 3.40850 3.60253 5.35461 -0.014674 0.021078 -0.083891 3.35043 3.36311 12.56220 -0.067250 0.030588 0.055135 1.23929 6.13935 8.94711 -0.104683 -0.190902 0.231037 3.68274 6.07182 7.18273 -0.029501 -0.002263 0.038936 3.28749 5.75047 14.49506 -0.096404 0.044348 -0.020132 1.08982 8.71998 3.43246 -0.000971 -0.011911 -0.040477 0.84398 8.52481 10.85858 0.453317 -0.350403 -0.008803 3.48793 8.48349 5.35145 -0.014827 -0.034545 -0.088787 3.36773 8.15569 12.63190 -0.027515 -0.105661 0.107642 6.07189 1.67656 9.05853 0.024870 -0.035672 -0.221684 8.45604 0.95268 7.21879 0.070851 -0.031963 -0.115254 7.92086 1.20736 14.46367 0.010789 0.031951 -0.001189 5.79779 3.58460 3.47826 0.035408 -0.017120 -0.018719 5.83046 4.12716 10.79817 -0.219272 0.871662 -0.169707 8.23616 3.37556 5.37470 0.018761 0.061775 -0.088275 8.16348 3.45945 12.56096 -0.034774 -0.017419 -0.027652 6.14379 6.60354 9.02142 -0.059801 -0.089133 0.109961 8.51838 5.88055 7.14556 0.062827 0.023015 0.026417 8.00735 6.39012 15.22510 0.024797 -0.046570 -0.106126 5.86898 8.46188 3.45629 0.038358 -0.002289 0.001533 5.73321 9.00119 10.85066 0.392546 -0.671090 0.574522 8.33456 8.27454 5.30321 0.004802 0.001656 -0.112243 8.19425 8.35884 12.76154 -0.004212 -0.052722 -0.045171 9.41943 3.77792 15.24860 -0.015456 -0.002480 0.072798 5.26303 2.09610 15.18619 0.024580 0.096669 0.075605 5.59887 4.97835 16.27112 0.249619 -0.016675 -0.061202 0.68013 0.15666 2.41968 -0.010139 -0.017230 0.018178 0.77674 0.28839 10.27115 -0.081256 -0.048343 0.047767 2.92021 2.35439 6.28671 0.005629 0.004253 0.038629 2.90592 1.80521 12.90652 -0.005652 -0.036629 0.046535 1.48725 2.62644 2.51923 0.005842 0.038449 0.011609 1.50449 2.70336 9.72062 -0.033141 -0.184041 -0.093262 4.05737 4.77897 6.27447 0.024433 -0.073536 -0.008623 3.47591 4.24348 13.93914 0.083174 -0.071743 -0.024466 4.51547 3.01862 4.31122 0.030156 -0.022577 0.012485 4.35234 3.66185 11.25916 -0.434720 -0.659605 1.147013 2.15280 4.25210 4.55288 -0.037858 0.019740 0.020326 1.92111 3.96591 12.02983 -0.004866 0.019768 -0.043659 2.58763 0.69299 8.34567 0.019596 -0.007012 -0.009858 1.44287 0.68648 14.90579 0.005138 0.003302 -0.010447 0.11914 1.41836 7.87318 -0.030831 0.019732 -0.012825 8.72105 2.26832 15.44244 0.012182 -0.010770 -0.015764 0.47749 5.07869 2.56876 -0.005224 -0.015145 0.025769 0.67346 5.14452 10.10211 -0.278993 0.158387 -0.459810 2.98699 7.24018 6.28258 -0.012968 0.050282 -0.008733 3.76064 6.70570 13.24841 0.001502 0.035722 -0.041669 1.59822 7.43957 2.49717 0.003541 0.001450 0.020396 1.38621 7.59228 9.65365 -0.055894 0.125707 -0.040394 4.09230 9.67716 6.28416 0.020487 -0.024157 0.026028 3.64435 9.19528 13.84921 0.015638 0.046362 0.009548 4.62673 7.89546 4.34654 0.013252 0.004368 0.030631 4.26854 8.48829 11.32903 0.256640 0.008493 -0.178400 2.25809 9.11915 4.50065 -0.017216 0.026608 0.031473 1.81420 8.36019 12.16800 -0.029043 0.043364 -0.033354 2.68258 5.63446 8.39551 0.066486 0.019546 -0.071391 0.26254 6.26723 7.65904 -0.016666 0.058875 -0.083727 9.01942 5.24048 15.93291 -0.064068 0.044227 -0.018196 5.41966 9.63397 2.44706 0.011156 -0.015380 0.011067 5.59094 0.79048 10.34187 0.074943 -0.061849 0.261751 7.94797 1.90773 6.00750 -0.025497 0.021441 0.044264 7.64222 1.97969 13.04285 0.001717 -0.002472 0.024321 6.32127 2.31611 2.53522 -0.016803 0.022120 0.009604 6.40232 3.17232 9.60885 0.081641 -0.058782 0.198642 8.54868 4.34355 6.64167 -0.013824 -0.090226 -0.033827 9.00251 4.18743 13.72606 0.031912 0.023171 -0.039480 9.48451 3.21744 4.35364 0.050305 -0.033806 0.002385 9.20524 3.18990 11.41077 1.068596 -0.322393 -1.715530 6.96219 3.95791 4.55639 -0.040565 0.012254 0.015871 6.86800 4.25586 12.05148 -0.013519 -0.002691 -0.016088 7.37668 0.95853 8.42851 -0.091539 0.025786 0.086346 6.49388 0.97197 15.25306 -0.021571 -0.031794 -0.066173 4.93530 1.82047 7.91530 0.076529 0.014605 0.092243 3.80280 1.46123 15.48814 -0.014864 -0.024417 -0.048228 5.38295 4.77343 2.47535 -0.004661 -0.003304 -0.005105 5.71103 5.65066 10.26152 -0.204145 0.064193 -0.344693 8.03299 6.78748 5.88898 -0.033202 0.041079 0.002565 8.22473 7.01754 13.70789 0.061997 0.010842 -0.002594 6.36138 7.17899 2.51733 0.011721 0.020277 0.013052 6.30128 8.10329 9.62575 -0.010860 0.131920 -0.043411 8.65088 9.21306 6.59520 0.010827 -0.021748 0.023182 8.62365 9.55110 13.91985 0.027206 0.053029 -0.017669 9.58184 8.14126 4.28272 0.060588 -0.025945 0.016913 9.10970 8.08260 11.38462 -0.665669 0.549198 1.602422 7.06457 8.87128 4.48811 -0.055354 0.041742 -0.000782 6.74187 8.83443 12.16454 0.037144 0.010862 0.032719 7.54638 6.06967 8.42733 -0.026115 -0.006619 -0.002304 6.60032 5.57868 15.11737 0.007588 -0.095756 -0.113278 5.05150 6.64868 7.82851 0.009544 0.023790 -0.043134 4.20344 5.74398 15.87438 -0.065896 0.095458 0.094746 5.50383 3.34570 16.18474 0.090655 -0.002042 -0.114816 5.23907 2.56576 13.60044 0.003421 -0.064327 -0.002384 8.07608 7.56547 16.36586 -0.028327 -0.105190 -0.039363 1.19945 3.56810 15.75376 0.042750 -0.031866 0.000110 1.80491 6.33018 14.86019 0.081831 -0.054048 0.019225 6.27275 5.28457 17.75419 -0.057451 0.068851 -0.334536 3.91699 6.02218 18.55045 0.013985 0.529181 0.072305 0.98784 1.10046 2.51593 0.003717 -0.013933 -0.013558 1.92887 2.91052 1.70251 0.007830 -0.014443 -0.006478 0.91756 5.97300 2.56970 0.010021 0.008348 -0.011632 2.02938 7.68826 1.66312 0.000561 -0.016928 0.005149 5.75480 0.82636 2.53414 0.004107 -0.012377 -0.027973 6.69750 2.58163 1.68004 0.000264 -0.010367 0.001308 5.75744 5.69562 2.54052 0.013232 0.015187 -0.011672 6.75099 7.43171 1.66419 0.004987 -0.020749 0.004982 5.98647 2.19213 13.08141 0.017138 0.013710 -0.073901 0.75141 0.12760 14.49837 0.029714 0.002377 -0.005560 7.51557 8.35325 16.27868 -0.014077 -0.013991 -0.048720 1.46159 2.62674 15.80240 0.057896 -0.029526 0.013936 1.31837 5.94159 15.60827 0.047199 0.003032 0.111490 7.24898 5.26679 17.73830 -0.047584 0.088286 0.063789 4.87562 6.15761 18.72639 -0.413781 -0.187359 0.092290 3.81615 6.42873 17.66022 -0.222035 -0.170961 0.430849 ----------------------------------------------------------------------------------- total drift: 0.024860 0.066076 0.032568 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.7865029455 eV energy without entropy= -846.7980987824 energy(sigma->0) = -846.79036822 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.631 0.985 0.501 2.117 4 0.627 0.982 0.503 2.113 5 0.624 0.997 0.530 2.152 6 0.619 0.975 0.509 2.103 7 0.604 0.924 0.472 2.000 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.622 0.969 0.493 2.084 11 0.627 0.983 0.505 2.115 12 0.619 0.979 0.513 2.112 13 0.619 0.975 0.508 2.102 14 0.623 0.985 0.515 2.123 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.620 0.951 0.476 2.047 18 0.629 0.982 0.501 2.112 19 0.622 0.985 0.518 2.125 20 0.617 0.981 0.519 2.118 21 0.636 1.031 0.556 2.223 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.619 0.943 0.467 2.029 25 0.629 0.982 0.500 2.112 26 0.615 0.965 0.501 2.081 27 0.617 0.981 0.518 2.116 28 0.601 0.900 0.439 1.940 29 0.625 0.961 0.478 2.063 30 0.628 0.976 0.493 2.097 31 0.622 0.957 0.479 2.057 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.237 2.977 0.006 4.219 36 1.238 2.973 0.010 4.220 37 1.234 2.999 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.235 3.003 0.006 4.244 40 1.235 2.990 0.006 4.230 41 1.234 2.979 0.005 4.218 42 1.234 2.991 0.005 4.230 43 1.238 3.006 0.006 4.250 44 1.235 2.991 0.006 4.232 45 1.238 2.972 0.010 4.220 46 1.230 3.004 0.005 4.240 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 3.001 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.235 2.987 0.006 4.228 52 1.238 2.972 0.010 4.219 53 1.233 3.003 0.005 4.241 54 1.233 2.993 0.005 4.231 55 1.241 2.990 0.007 4.237 56 1.235 2.991 0.006 4.231 57 1.233 3.001 0.005 4.239 58 1.234 2.992 0.005 4.231 59 1.233 2.990 0.005 4.228 60 1.236 2.989 0.006 4.231 61 1.233 3.001 0.005 4.239 62 1.242 2.947 0.006 4.195 63 1.240 2.971 0.009 4.219 64 1.235 2.992 0.006 4.233 65 1.234 2.997 0.006 4.236 66 1.242 2.992 0.007 4.241 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.997 0.007 4.245 71 1.230 3.006 0.005 4.240 72 1.233 3.021 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.237 2.997 0.006 4.240 75 1.232 3.005 0.005 4.242 76 1.241 2.955 0.007 4.202 77 1.231 3.005 0.005 4.241 78 1.244 2.969 0.008 4.221 79 1.239 2.972 0.009 4.220 80 1.234 3.001 0.005 4.241 81 1.235 2.994 0.006 4.235 82 1.230 2.975 0.005 4.210 83 1.238 2.973 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.234 2.950 0.005 4.188 87 1.229 3.009 0.004 4.242 88 1.239 2.959 0.006 4.204 89 1.233 2.995 0.005 4.233 90 1.229 2.978 0.004 4.212 91 1.231 3.008 0.005 4.244 92 1.241 2.984 0.007 4.231 93 1.231 3.007 0.005 4.242 94 1.236 2.978 0.006 4.220 95 1.233 2.991 0.005 4.229 96 1.244 2.984 0.010 4.239 97 1.243 2.955 0.011 4.209 98 1.246 2.960 0.011 4.216 99 1.243 2.962 0.010 4.215 100 1.245 2.951 0.011 4.207 101 1.252 2.929 0.015 4.196 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.153 111 0.147 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.151 0.006 0.000 0.157 115 0.151 0.006 0.000 0.157 116 0.153 0.006 0.000 0.159 117 0.154 0.006 0.000 0.160 -------------------------------------------------- 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): 1094.489 User time (sec): 904.188 System time (sec): 190.301 Elapsed time (sec): 1094.638 Maximum memory used (kb): 941516. Average memory used (kb): N/A Minor page faults: 300144 Major page faults: 0 Voluntary context switches: 22321