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 05:02:32 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 0.125 0.130 0.386- 46 1.62 37 1.62 44 1.63 33 1.63 2 0.370 0.124 0.307- 77 1.62 54 1.63 44 1.63 34 1.63 3 0.301 0.088 0.608- 55 1.63 45 1.63 78 1.64 35 1.64 4 0.097 0.397 0.150- 48 1.61 71 1.62 42 1.63 36 1.67 5 0.090 0.382 0.463- 43 1.60 37 1.62 49 1.63 72 1.63 6 0.348 0.371 0.229- 42 1.63 38 1.63 40 1.63 34 1.63 7 0.343 0.346 0.536- 39 1.64 43 1.65 35 1.65 41 1.67 8 0.125 0.631 0.382- 61 1.62 53 1.62 60 1.63 49 1.63 9 0.376 0.624 0.307- 93 1.62 38 1.62 50 1.63 60 1.63 10 0.322 0.593 0.614- 39 1.61 51 1.63 99 1.64 94 1.66 11 0.110 0.896 0.147- 32 1.61 87 1.62 58 1.63 52 1.67 12 0.085 0.876 0.464- 53 1.62 33 1.62 59 1.63 88 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.342 0.840 0.539- 57 1.61 51 1.62 55 1.63 59 1.63 15 0.621 0.173 0.387- 75 1.62 77 1.62 68 1.63 64 1.63 16 0.866 0.099 0.308- 46 1.62 75 1.62 85 1.62 65 1.62 17 0.809 0.126 0.618- 66 1.65 76 1.65 47 1.65 86 1.67 18 0.593 0.369 0.149- 79 1.61 73 1.63 40 1.63 67 1.67 19 0.597 0.425 0.461- 41 1.62 80 1.62 74 1.62 68 1.63 20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.835 0.355 0.536- 72 1.58 74 1.61 70 1.61 66 1.64 22 0.629 0.679 0.385- 91 1.61 93 1.62 80 1.62 84 1.62 23 0.872 0.605 0.305- 69 1.62 91 1.62 61 1.62 81 1.62 24 0.812 0.661 0.654- 92 1.63 97 1.65 82 1.68 62 1.69 25 0.600 0.869 0.148- 63 1.61 56 1.63 89 1.63 83 1.66 26 0.587 0.925 0.463- 84 1.62 64 1.62 57 1.62 90 1.66 27 0.853 0.850 0.227- 87 1.62 89 1.62 81 1.63 85 1.63 28 0.837 0.857 0.546- 90 1.64 82 1.65 88 1.70 86 1.72 29 0.963 0.390 0.651- 98 1.63 70 1.63 62 1.67 47 1.67 30 0.537 0.228 0.652- 95 1.61 78 1.63 96 1.66 76 1.68 31 0.581 0.514 0.717- 95 1.67 100 1.68 92 1.69 101 1.70 94 2.13 32 0.068 0.017 0.103- 102 1.00 11 1.61 33 0.078 0.031 0.439- 12 1.62 1 1.63 34 0.298 0.243 0.268- 2 1.63 6 1.63 35 0.302 0.185 0.551- 3 1.64 7 1.65 36 0.151 0.271 0.108- 103 0.97 4 1.67 37 0.153 0.278 0.415- 1 1.62 5 1.62 38 0.415 0.491 0.268- 9 1.62 6 1.63 39 0.351 0.437 0.595- 10 1.61 7 1.64 40 0.462 0.311 0.184- 6 1.63 18 1.63 41 0.445 0.377 0.481- 19 1.62 7 1.67 42 0.219 0.437 0.194- 6 1.63 4 1.63 43 0.195 0.406 0.514- 5 1.60 7 1.65 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.149 0.072 0.637- 111 0.98 3 1.63 46 0.010 0.147 0.336- 16 1.62 1 1.62 47 0.896 0.233 0.659- 17 1.65 29 1.67 48 0.047 0.522 0.110- 104 1.00 4 1.61 49 0.067 0.529 0.431- 5 1.63 8 1.63 50 0.305 0.744 0.268- 9 1.63 13 1.63 51 0.377 0.687 0.562- 14 1.62 10 1.63 52 0.162 0.765 0.107- 105 0.97 11 1.67 53 0.140 0.780 0.412- 12 1.62 8 1.62 54 0.418 0.994 0.268- 2 1.63 13 1.63 55 0.374 0.943 0.592- 14 1.63 3 1.63 56 0.473 0.811 0.186- 13 1.63 25 1.63 57 0.436 0.872 0.484- 14 1.61 26 1.62 58 0.230 0.937 0.192- 13 1.62 11 1.63 59 0.183 0.865 0.520- 12 1.63 14 1.63 60 0.273 0.579 0.358- 8 1.63 9 1.63 61 0.025 0.644 0.327- 23 1.62 8 1.62 62 0.921 0.541 0.679- 29 1.67 24 1.69 63 0.554 0.990 0.105- 106 1.00 25 1.61 64 0.572 0.082 0.442- 26 1.62 15 1.63 65 0.814 0.197 0.257- 16 1.62 20 1.62 66 0.780 0.204 0.557- 21 1.64 17 1.65 67 0.647 0.239 0.108- 107 0.97 18 1.67 68 0.655 0.327 0.410- 15 1.63 19 1.63 69 0.875 0.447 0.284- 23 1.62 20 1.62 70 0.919 0.431 0.586- 21 1.61 29 1.63 71 0.972 0.331 0.186- 20 1.62 4 1.62 72 0.943 0.328 0.487- 21 1.58 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.438 0.514- 21 1.61 19 1.62 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.663 0.110 0.653- 17 1.65 30 1.68 77 0.505 0.188 0.338- 15 1.62 2 1.62 78 0.389 0.153 0.662- 30 1.63 3 1.64 79 0.551 0.491 0.106- 108 1.00 18 1.61 80 0.584 0.581 0.438- 19 1.62 22 1.62 81 0.823 0.698 0.252- 23 1.62 27 1.63 82 0.830 0.720 0.587- 28 1.65 24 1.68 83 0.651 0.738 0.108- 109 0.97 25 1.66 84 0.645 0.833 0.411- 26 1.62 22 1.62 85 0.886 0.947 0.282- 16 1.62 27 1.63 86 0.880 0.980 0.595- 17 1.67 28 1.72 87 0.981 0.837 0.183- 27 1.62 11 1.62 88 0.933 0.831 0.486- 12 1.63 28 1.70 89 0.723 0.911 0.192- 27 1.62 25 1.63 90 0.689 0.907 0.519- 28 1.64 26 1.66 91 0.773 0.624 0.360- 22 1.61 23 1.62 92 0.661 0.593 0.662- 24 1.63 31 1.69 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.411 0.604 0.674- 117 0.99 10 1.66 31 2.13 95 0.549 0.354 0.696- 30 1.61 31 1.67 96 0.538 0.276 0.584- 110 0.98 30 1.66 97 0.839 0.786 0.700- 112 0.97 24 1.65 98 0.120 0.371 0.673- 113 0.98 29 1.63 99 0.168 0.652 0.629- 114 0.98 10 1.64 100 0.706 0.496 0.766- 115 0.97 31 1.68 101 0.470 0.575 0.767- 116 0.96 31 1.70 102 0.100 0.114 0.108- 32 1.00 103 0.196 0.300 0.073- 36 0.97 104 0.092 0.614 0.110- 48 1.00 105 0.206 0.790 0.071- 52 0.97 106 0.589 0.086 0.108- 63 1.00 107 0.685 0.266 0.072- 67 0.97 108 0.589 0.586 0.109- 79 1.00 109 0.691 0.764 0.071- 83 0.97 110 0.610 0.231 0.562- 96 0.98 111 0.078 0.015 0.619- 45 0.98 112 0.776 0.863 0.698- 97 0.97 113 0.150 0.274 0.674- 98 0.98 114 0.121 0.613 0.662- 99 0.98 115 0.796 0.530 0.757- 100 0.97 116 0.520 0.602 0.800- 101 0.96 117 0.374 0.640 0.711- 94 0.99 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) 0.124541830 0.129961410 0.386084840 0.370210980 0.123859960 0.307220580 0.301219360 0.088191000 0.608463720 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.343442180 0.345997660 0.536497600 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.321844360 0.593176990 0.614443040 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342306900 0.840469340 0.538935850 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.808806170 0.125584490 0.618242190 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.834805210 0.354626630 0.536148750 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.812415460 0.661391690 0.653778680 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.836755410 0.856655480 0.545512930 0.963136010 0.389849690 0.651012400 0.536544100 0.227719430 0.652081570 0.581236410 0.513896450 0.717238080 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.302489190 0.185221760 0.551155720 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.351315880 0.436926880 0.595268000 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195376010 0.406082440 0.513792650 0.263719420 0.072158670 0.356370560 0.148988000 0.071728900 0.636551160 0.010392970 0.146599630 0.336202620 0.895714130 0.233086370 0.659038840 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.376727050 0.687482430 0.561516210 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.373870270 0.942839500 0.592097390 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183362780 0.864870490 0.519654840 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.920785620 0.540880820 0.679334290 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.780458110 0.203682130 0.557081130 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919306140 0.430653340 0.585858180 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.702806050 0.437779240 0.514152480 0.755190000 0.099409530 0.359906590 0.663109490 0.110188890 0.653298120 0.504645980 0.187864810 0.338000330 0.388704540 0.153204930 0.661888960 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.829962060 0.719608690 0.586895130 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.879647980 0.980066520 0.595141880 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689359160 0.906993670 0.519128680 0.772605710 0.623934630 0.359856240 0.661265490 0.593464020 0.662487170 0.516571310 0.683355240 0.334295690 0.411105420 0.603892890 0.674407460 0.549498610 0.353972870 0.695931080 0.537782210 0.275891430 0.583974340 0.839219240 0.786156310 0.699828410 0.120178360 0.370584020 0.673042720 0.168012230 0.652191210 0.628650980 0.705542700 0.495678400 0.766272590 0.469660760 0.574599950 0.766959710 0.099541930 0.113974870 0.107530950 0.196114970 0.299730350 0.072810360 0.092330130 0.614014030 0.109825910 0.206428920 0.790040500 0.071129010 0.588746660 0.085845650 0.108308260 0.685490120 0.265978660 0.071851230 0.589016970 0.585547950 0.108580270 0.690978830 0.763712720 0.071174540 0.610497890 0.230776000 0.561799440 0.077865770 0.014846590 0.619210770 0.775837580 0.863142190 0.697901670 0.149505200 0.274405070 0.674268430 0.120986960 0.612552130 0.661605540 0.796075680 0.529755510 0.756678210 0.520385290 0.601578800 0.800488670 0.373955510 0.640285150 0.710908960 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) 0.12454183 0.12996141 0.38608484 0.37021098 0.12385996 0.30722058 0.30121936 0.08819100 0.60846372 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34344218 0.34599766 0.53649760 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32184436 0.59317699 0.61444304 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34230690 0.84046934 0.53893585 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.80880617 0.12558449 0.61824219 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83480521 0.35462663 0.53614875 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81241546 0.66139169 0.65377868 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83675541 0.85665548 0.54551293 0.96313601 0.38984969 0.65101240 0.53654410 0.22771943 0.65208157 0.58123641 0.51389645 0.71723808 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30248919 0.18522176 0.55115572 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35131588 0.43692688 0.59526800 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19537601 0.40608244 0.51379265 0.26371942 0.07215867 0.35637056 0.14898800 0.07172890 0.63655116 0.01039297 0.14659963 0.33620262 0.89571413 0.23308637 0.65903884 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37672705 0.68748243 0.56151621 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37387027 0.94283950 0.59209739 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18336278 0.86487049 0.51965484 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92078562 0.54088082 0.67933429 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78045811 0.20368213 0.55708113 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91930614 0.43065334 0.58585818 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70280605 0.43777924 0.51415248 0.75519000 0.09940953 0.35990659 0.66310949 0.11018889 0.65329812 0.50464598 0.18786481 0.33800033 0.38870454 0.15320493 0.66188896 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82996206 0.71960869 0.58689513 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.87964798 0.98006652 0.59514188 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68935916 0.90699367 0.51912868 0.77260571 0.62393463 0.35985624 0.66126549 0.59346402 0.66248717 0.51657131 0.68335524 0.33429569 0.41110542 0.60389289 0.67440746 0.54949861 0.35397287 0.69593108 0.53778221 0.27589143 0.58397434 0.83921924 0.78615631 0.69982841 0.12017836 0.37058402 0.67304272 0.16801223 0.65219121 0.62865098 0.70554270 0.49567840 0.76627259 0.46966076 0.57459995 0.76695971 0.09954193 0.11397487 0.10753095 0.19611497 0.29973035 0.07281036 0.09233013 0.61401403 0.10982591 0.20642892 0.79004050 0.07112901 0.58874666 0.08584565 0.10830826 0.68549012 0.26597866 0.07185123 0.58901697 0.58554795 0.10858027 0.69097883 0.76371272 0.07117454 0.61049789 0.23077600 0.56179944 0.07786577 0.01484659 0.61921077 0.77583758 0.86314219 0.69790167 0.14950520 0.27440507 0.67426843 0.12098696 0.61255213 0.66160554 0.79607568 0.52975551 0.75667821 0.52038529 0.60157880 0.80048867 0.37395551 0.64028515 0.71090896 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.93517783 0.85936133 14.25489332 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.34661050 3.37151192 12.56889409 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.13615443 5.78010641 14.39497492 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.33554797 8.18980220 12.62601663 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.88126614 1.22373546 14.48398019 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13460910 3.45559536 12.56072135 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.91643622 6.44481227 15.31651771 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15361248 8.34752513 12.78010236 9.38510548 3.79882013 15.25171018 5.22825740 2.21897100 15.27675836 5.66375357 5.00757146 16.80322422 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.94755146 1.80486010 12.91229984 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.42333436 4.25755534 13.94574822 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90380636 3.95699724 12.03696979 2.56976642 0.70313717 8.34893544 1.45178675 0.69894935 14.91291688 0.10127243 1.42851371 7.87644740 8.72812511 2.27126818 15.43975105 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.67094893 6.69904879 13.15502208 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64311155 9.18732980 13.87146818 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78674560 8.42757481 12.17430730 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.97242973 5.27051579 15.91522636 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.60503357 1.98474385 13.05111845 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.95801321 4.19642395 13.72529797 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.84836705 4.26586100 12.04539977 7.35881302 0.96867827 8.43177642 6.46155107 1.07371580 15.30525930 4.91743192 1.83061483 7.91856357 3.78766142 1.49287786 15.50652275 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.08741590 7.01209735 13.74959130 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.57157140 9.55008179 13.94279352 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.71733625 8.83803656 12.16198059 7.52851727 6.07981869 8.43059684 6.44358254 5.78290332 15.52053742 5.03363615 6.65883213 7.83177245 4.00594277 5.88452557 15.79980216 5.35449030 3.44922492 16.30405064 5.24032194 2.68837438 13.68116397 8.17762082 7.66055865 16.39535604 1.17105640 3.61108928 15.76782947 1.63716493 6.35515985 14.72783399 6.87503384 4.83004895 17.95198903 4.57652474 5.59908578 17.96808666 0.96996842 1.11060761 2.51920069 1.91100702 2.92066844 1.70577781 0.89969433 5.98314919 2.57296628 2.01150945 7.69840744 1.66638768 5.73693585 0.83650748 2.53741126 6.67963509 2.59178118 1.68330762 5.73956984 5.70576660 2.54378382 6.73311883 7.44186113 1.66745435 5.94888680 2.24875519 13.16165750 0.75874898 0.14466992 14.50667177 7.56000965 8.41073370 16.35021700 1.45682651 2.67389081 15.79654501 1.17893565 5.96890397 15.49988288 7.75721617 5.16210721 17.72721497 5.07080079 5.86197633 18.75359240 3.64394216 6.23914339 16.65494762 -------------------------------------------------------------------------------------------------------- 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 426126. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12060. 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 1342 Maximum index for augmentation-charges 1361 (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) : 0.4238240E+04 (-0.2386143E+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 = 45991.36418108 -Hartree energ DENC = -76101.62542917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.12844448 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.00097653 eigenvalues EBANDS = -1924.68776814 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4238.24032117 eV energy without entropy = 4238.23934465 energy(sigma->0) = 4238.23999567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4665104E+04 (-0.4567092E+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 = 45991.36418108 -Hartree energ DENC = -76101.62542917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.12844448 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02472409 eigenvalues EBANDS = -6589.81575853 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -426.86392165 eV energy without entropy = -426.88864574 energy(sigma->0) = -426.87216301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5154202E+03 (-0.5131927E+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 = 45991.36418108 -Hartree energ DENC = -76101.62542917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.12844448 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.15284397 eigenvalues EBANDS = -7105.36403823 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.28408147 eV energy without entropy = -942.43692544 energy(sigma->0) = -942.33502946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1232862E+02 (-0.1228220E+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 = 45991.36418108 -Hartree energ DENC = -76101.62542917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.12844448 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.15693111 eigenvalues EBANDS = -7117.69674946 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.61270556 eV energy without entropy = -954.76963667 energy(sigma->0) = -954.66501593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) :-0.4059017E+00 (-0.4053736E+00) number of electron 560.0000229 magnetization augmentation part 51.8839409 magnetization Broyden mixing: rms(total) = 0.81070E+01 rms(broyden)= 0.81014E+01 rms(prec ) = 0.84196E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -76101.62542917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.12844448 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.15556746 eigenvalues EBANDS = -7118.10128746 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.01860721 eV energy without entropy = -955.17417467 energy(sigma->0) = -955.07046303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.1076813E+03 (-0.4701296E+02) number of electron 560.0000188 magnetization augmentation part 42.2497699 magnetization Broyden mixing: rms(total) = 0.37515E+01 rms(broyden)= 0.37491E+01 rms(prec ) = 0.37854E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1307 1.1307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77423.57697992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.85752923 PAW double counting = 45796.96803461 -45400.28884194 entropy T*S EENTRO = 0.08968025 eigenvalues EBANDS = -5748.46809740 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.33732310 eV energy without entropy = -847.42700335 energy(sigma->0) = -847.36721652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.6719011E+00 (-0.1489129E+01) number of electron 560.0000187 magnetization augmentation part 41.5667761 magnetization Broyden mixing: rms(total) = 0.14812E+01 rms(broyden)= 0.14809E+01 rms(prec ) = 0.15103E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2867 1.2223 1.3512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77636.80077047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.93609111 PAW double counting = 65204.15489668 -64807.14110082 entropy T*S EENTRO = 0.10844504 eigenvalues EBANDS = -5546.00433559 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.66542198 eV energy without entropy = -846.77386702 energy(sigma->0) = -846.70157033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.2632837E+00 (-0.9504735E-01) number of electron 560.0000186 magnetization augmentation part 41.7488913 magnetization Broyden mixing: rms(total) = 0.59635E+00 rms(broyden)= 0.59614E+00 rms(prec ) = 0.61652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4713 1.0694 1.0694 2.2752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77748.46679809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1815.02643463 PAW double counting = 75706.84596249 -75309.83372046 entropy T*S EENTRO = 0.07707354 eigenvalues EBANDS = -5438.13244249 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.40213830 eV energy without entropy = -846.47921184 energy(sigma->0) = -846.42782948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3579 total energy-change (2. order) : 0.1114766E+00 (-0.7202609E-01) number of electron 560.0000185 magnetization augmentation part 41.7400410 magnetization Broyden mixing: rms(total) = 0.16212E+00 rms(broyden)= 0.16174E+00 rms(prec ) = 0.17898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3770 2.5185 1.1326 1.1326 0.7245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77857.24182297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1819.70059900 PAW double counting = 82104.13070005 -81707.55273423 entropy T*S EENTRO = 0.08359191 eigenvalues EBANDS = -5333.49234752 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.29066170 eV energy without entropy = -846.37425360 energy(sigma->0) = -846.31852566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.7857812E-02 (-0.3327452E-01) number of electron 560.0000186 magnetization augmentation part 41.6934994 magnetization Broyden mixing: rms(total) = 0.13925E+00 rms(broyden)= 0.13850E+00 rms(prec ) = 0.15993E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2171 2.5186 1.1718 1.1718 0.8053 0.4180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77892.85733382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.16595160 PAW double counting = 83050.44851110 -82653.99380816 entropy T*S EENTRO = 0.09671964 eigenvalues EBANDS = -5299.22419631 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.28280388 eV energy without entropy = -846.37952353 energy(sigma->0) = -846.31504376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3228 total energy-change (2. order) : 0.1363626E-01 (-0.1848703E-01) number of electron 560.0000188 magnetization augmentation part 41.6788828 magnetization Broyden mixing: rms(total) = 0.16943E+00 rms(broyden)= 0.16820E+00 rms(prec ) = 0.18977E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1050 2.5616 1.1650 1.1650 0.7190 0.7190 0.3006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77902.19942219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33843063 PAW double counting = 82839.49852847 -82443.02955686 entropy T*S EENTRO = 0.09774215 eigenvalues EBANDS = -5290.05624189 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26916762 eV energy without entropy = -846.36690977 energy(sigma->0) = -846.30174834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 4326 total energy-change (2. order) :-0.6448136E-02 (-0.4158348E-02) number of electron 560.0000184 magnetization augmentation part 41.6784718 magnetization Broyden mixing: rms(total) = 0.10364E+00 rms(broyden)= 0.10224E+00 rms(prec ) = 0.11532E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1179 2.5735 1.8060 0.9293 0.9293 0.7937 0.5206 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77910.95415170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.41306648 PAW double counting = 82843.74645944 -82447.25592812 entropy T*S EENTRO = 0.10309762 eigenvalues EBANDS = -5281.40951155 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27561576 eV energy without entropy = -846.37871338 energy(sigma->0) = -846.30998163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.1613456E-01 (-0.1564592E-02) number of electron 560.0000185 magnetization augmentation part 41.6703394 magnetization Broyden mixing: rms(total) = 0.95339E-01 rms(broyden)= 0.95162E-01 rms(prec ) = 0.11117E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0883 2.5804 1.9416 0.9959 0.9959 0.6828 0.6828 0.5362 0.2907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77927.14750498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.61165079 PAW double counting = 82348.59997386 -81952.04825187 entropy T*S EENTRO = 0.11462163 eigenvalues EBANDS = -5265.47132269 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25948120 eV energy without entropy = -846.37410283 energy(sigma->0) = -846.29768841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 4227 total energy-change (2. order) : 0.4751045E-02 (-0.1310020E-01) number of electron 560.0000187 magnetization augmentation part 41.6697635 magnetization Broyden mixing: rms(total) = 0.11016E+00 rms(broyden)= 0.10870E+00 rms(prec ) = 0.12729E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0975 2.6017 2.3105 1.0752 1.0752 0.9373 0.5993 0.5993 0.3396 0.3396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77932.71133841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.65410374 PAW double counting = 82254.02779202 -81857.45780513 entropy T*S EENTRO = 0.10641829 eigenvalues EBANDS = -5259.95525274 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25473015 eV energy without entropy = -846.36114845 energy(sigma->0) = -846.29020292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3219 total energy-change (2. order) : 0.8059247E-02 (-0.7770275E-03) number of electron 560.0000185 magnetization augmentation part 41.6742679 magnetization Broyden mixing: rms(total) = 0.25957E-01 rms(broyden)= 0.24342E-01 rms(prec ) = 0.32310E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0956 2.6564 2.5948 1.1236 1.1236 0.8254 0.6901 0.6901 0.4475 0.4475 0.3567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77944.11357421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.66627818 PAW double counting = 82087.00165999 -81690.38491516 entropy T*S EENTRO = 0.11527265 eigenvalues EBANDS = -5248.61274443 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24667091 eV energy without entropy = -846.36194355 energy(sigma->0) = -846.28509512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3246 total energy-change (2. order) :-0.7327087E-02 (-0.3592900E-02) number of electron 560.0000187 magnetization augmentation part 41.6782420 magnetization Broyden mixing: rms(total) = 0.98768E-01 rms(broyden)= 0.98248E-01 rms(prec ) = 0.11450E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1063 2.7093 2.6418 1.2960 1.0439 1.0439 1.0267 0.6477 0.6477 0.4154 0.3485 0.3485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77952.53225025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.69777754 PAW double counting = 82002.80144678 -81606.16330753 entropy T*S EENTRO = 0.11411571 eigenvalues EBANDS = -5240.25313232 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25399799 eV energy without entropy = -846.36811371 energy(sigma->0) = -846.29203657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3426 total energy-change (2. order) : 0.6068273E-02 (-0.2700063E-03) number of electron 560.0000185 magnetization augmentation part 41.6767988 magnetization Broyden mixing: rms(total) = 0.19020E-01 rms(broyden)= 0.16538E-01 rms(prec ) = 0.21118E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0790 2.8558 2.5995 1.2733 1.0725 1.0725 1.0858 0.6309 0.6309 0.6573 0.3777 0.3461 0.3461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77961.68251845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.73623893 PAW double counting = 82006.91461843 -81610.27323099 entropy T*S EENTRO = 0.12022673 eigenvalues EBANDS = -5231.14461643 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.24792972 eV energy without entropy = -846.36815645 energy(sigma->0) = -846.28800530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4497203E-02 (-0.2435254E-03) number of electron 560.0000185 magnetization augmentation part 41.6751083 magnetization Broyden mixing: rms(total) = 0.18642E-01 rms(broyden)= 0.18528E-01 rms(prec ) = 0.22377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0857 2.9450 2.5780 1.4917 1.0771 1.0771 1.1041 0.7542 0.7542 0.6222 0.6222 0.3902 0.3489 0.3489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77966.52925237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.76219046 PAW double counting = 82016.62361400 -81619.98218032 entropy T*S EENTRO = 0.12064317 eigenvalues EBANDS = -5226.32879393 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25242692 eV energy without entropy = -846.37307010 energy(sigma->0) = -846.29264131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) :-0.2116576E-02 (-0.8822174E-04) number of electron 560.0000185 magnetization augmentation part 41.6754351 magnetization Broyden mixing: rms(total) = 0.16413E-01 rms(broyden)= 0.16396E-01 rms(prec ) = 0.19583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1726 3.3320 2.5007 2.5007 1.1603 1.1603 1.0686 1.0686 0.6420 0.6420 0.6300 0.6300 0.3855 0.3479 0.3479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77971.73947986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77587244 PAW double counting = 82040.70043395 -81644.05697131 entropy T*S EENTRO = 0.12135033 eigenvalues EBANDS = -5221.13710113 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25454350 eV energy without entropy = -846.37589383 energy(sigma->0) = -846.29499361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) :-0.2964020E-02 (-0.6788221E-04) number of electron 560.0000185 magnetization augmentation part 41.6755917 magnetization Broyden mixing: rms(total) = 0.58577E-02 rms(broyden)= 0.57342E-02 rms(prec ) = 0.74057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2104 4.2041 2.6207 2.4185 1.0144 1.0144 1.0839 1.0839 0.6409 0.6409 0.8264 0.8264 0.7033 0.3834 0.3476 0.3476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77977.81183219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.79139788 PAW double counting = 82068.00852473 -81671.36420541 entropy T*S EENTRO = 0.12156576 eigenvalues EBANDS = -5215.08431035 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25750752 eV energy without entropy = -846.37907328 energy(sigma->0) = -846.29802944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.1742853E-02 (-0.4605632E-04) number of electron 560.0000185 magnetization augmentation part 41.6745290 magnetization Broyden mixing: rms(total) = 0.80947E-02 rms(broyden)= 0.80845E-02 rms(prec ) = 0.95519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2394 4.8062 2.6543 2.3860 1.3911 1.1236 1.1236 1.0699 1.0699 0.6398 0.6398 0.6757 0.6757 0.3476 0.3476 0.4967 0.3831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77981.34259212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80392702 PAW double counting = 82062.35906218 -81665.71561160 entropy T*S EENTRO = 0.12280987 eigenvalues EBANDS = -5211.56819779 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25925037 eV energy without entropy = -846.38206025 energy(sigma->0) = -846.30018700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.1017929E-02 (-0.1640984E-04) number of electron 560.0000185 magnetization augmentation part 41.6747259 magnetization Broyden mixing: rms(total) = 0.39053E-02 rms(broyden)= 0.38811E-02 rms(prec ) = 0.46433E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2570 5.2495 2.6381 2.3846 1.8199 1.1201 1.1201 0.9627 0.9627 0.8138 0.6496 0.6496 0.7007 0.7007 0.3476 0.3476 0.3835 0.5176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77983.11242380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80605625 PAW double counting = 82061.74519787 -81665.10195758 entropy T*S EENTRO = 0.12274234 eigenvalues EBANDS = -5209.80123545 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26026830 eV energy without entropy = -846.38301064 energy(sigma->0) = -846.30118242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2994 total energy-change (2. order) :-0.8289872E-03 (-0.8160201E-05) number of electron 560.0000185 magnetization augmentation part 41.6751618 magnetization Broyden mixing: rms(total) = 0.32600E-02 rms(broyden)= 0.31939E-02 rms(prec ) = 0.37754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3175 5.9994 2.7032 2.3543 2.0153 1.2786 1.0219 1.0219 1.0854 1.0854 0.9927 0.6443 0.6443 0.6474 0.6474 0.3476 0.3476 0.3835 0.4952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77984.23809756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80353140 PAW double counting = 82064.84337328 -81668.20006642 entropy T*S EENTRO = 0.12243884 eigenvalues EBANDS = -5208.67362889 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26109729 eV energy without entropy = -846.38353613 energy(sigma->0) = -846.30191024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 2877 total energy-change (2. order) :-0.4307424E-03 (-0.5995134E-05) number of electron 560.0000185 magnetization augmentation part 41.6751131 magnetization Broyden mixing: rms(total) = 0.27377E-02 rms(broyden)= 0.27337E-02 rms(prec ) = 0.32034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 6.5395 2.7656 2.3922 2.3922 1.3665 1.3665 1.1119 1.1119 0.9699 0.9699 0.8340 0.6445 0.6445 0.6504 0.6504 0.3476 0.3476 0.3835 0.4965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77984.97570384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80467538 PAW double counting = 82067.33522935 -81670.69267136 entropy T*S EENTRO = 0.12243486 eigenvalues EBANDS = -5207.93684449 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26152803 eV energy without entropy = -846.38396290 energy(sigma->0) = -846.30233965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2049 total energy-change (2. order) :-0.2549655E-03 (-0.1454323E-05) number of electron 560.0000185 magnetization augmentation part 41.6749274 magnetization Broyden mixing: rms(total) = 0.13299E-02 rms(broyden)= 0.13232E-02 rms(prec ) = 0.15416E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4265 7.2566 3.2598 2.6279 2.0595 2.0595 0.9851 0.9851 1.1675 1.0815 1.0815 1.0173 0.6436 0.6436 0.7867 0.6486 0.6486 0.3476 0.3476 0.3835 0.4979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77985.27221648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80590064 PAW double counting = 82068.50740284 -81671.86554312 entropy T*S EENTRO = 0.12248362 eigenvalues EBANDS = -5207.64116257 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26178300 eV energy without entropy = -846.38426662 energy(sigma->0) = -846.30261087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2022 total energy-change (2. order) :-0.1179338E-03 (-0.1329031E-05) number of electron 560.0000185 magnetization augmentation part 41.6749107 magnetization Broyden mixing: rms(total) = 0.14523E-02 rms(broyden)= 0.14274E-02 rms(prec ) = 0.16495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 7.3137 3.4318 2.5729 2.1057 2.1057 1.1287 1.1287 1.0169 1.0169 1.0161 1.0161 0.8613 0.8613 0.6444 0.6444 0.6513 0.6513 0.3476 0.3476 0.3835 0.4981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77985.43367257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80539670 PAW double counting = 82069.56797323 -81672.92611372 entropy T*S EENTRO = 0.12261765 eigenvalues EBANDS = -5207.47945429 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26190093 eV energy without entropy = -846.38451858 energy(sigma->0) = -846.30277348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.2444979E-04 (-0.4210911E-06) number of electron 560.0000185 magnetization augmentation part 41.6749328 magnetization Broyden mixing: rms(total) = 0.13706E-02 rms(broyden)= 0.13697E-02 rms(prec ) = 0.15786E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4365 7.4364 3.3563 2.6006 2.3148 2.3148 1.2632 1.2632 0.9563 0.9563 1.1050 1.1050 0.9909 0.9909 0.6440 0.6440 0.7801 0.6523 0.6523 0.3476 0.3476 0.3835 0.4979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77985.41841911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80472430 PAW double counting = 82069.10989088 -81672.46790469 entropy T*S EENTRO = 0.12260613 eigenvalues EBANDS = -5207.49417496 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26192538 eV energy without entropy = -846.38453151 energy(sigma->0) = -846.30279409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1950 total energy-change (2. order) :-0.1832588E-04 (-0.3189555E-06) number of electron 560.0000185 magnetization augmentation part 41.6749834 magnetization Broyden mixing: rms(total) = 0.34909E-03 rms(broyden)= 0.33006E-03 rms(prec ) = 0.38453E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 7.8663 3.8994 2.5356 2.5356 2.2216 1.2085 1.2085 1.2470 0.9748 0.9748 1.1292 1.1292 1.0920 0.8700 0.8700 0.6440 0.6440 0.6506 0.6506 0.3476 0.3476 0.3835 0.4978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77985.42114899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80466302 PAW double counting = 82068.02298630 -81671.38066859 entropy T*S EENTRO = 0.12253624 eigenvalues EBANDS = -5207.49166375 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26194371 eV energy without entropy = -846.38447995 energy(sigma->0) = -846.30278912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.1287678E-04 (-0.2281560E-06) number of electron 560.0000185 magnetization augmentation part 41.6749867 magnetization Broyden mixing: rms(total) = 0.74763E-03 rms(broyden)= 0.73912E-03 rms(prec ) = 0.85625E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4886 7.8834 3.9023 2.7640 2.4488 2.4488 1.6082 1.3309 1.3309 0.9835 0.9835 1.0556 1.0556 0.9933 0.9933 0.9411 0.8353 0.6440 0.6440 0.6512 0.6512 0.3476 0.3476 0.3835 0.4979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77985.44946048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80495483 PAW double counting = 82067.22713061 -81670.58470573 entropy T*S EENTRO = 0.12248574 eigenvalues EBANDS = -5207.46371363 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26195659 eV energy without entropy = -846.38444233 energy(sigma->0) = -846.30278517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1995 total energy-change (2. order) :-0.2075576E-05 (-0.1243651E-06) number of electron 560.0000185 magnetization augmentation part 41.6749867 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45991.36418108 -Hartree energ DENC = -77985.46653421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.80532319 PAW double counting = 82067.20662269 -81670.56419631 entropy T*S EENTRO = 0.12251652 eigenvalues EBANDS = -5207.44704262 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26195866 eV energy without entropy = -846.38447518 energy(sigma->0) = -846.30279750 -------------------------------------------------------------------------------------------------------- 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 -90.0893 2 -90.1078 3 -90.1952 4 -89.8880 5 -89.9193 6 -90.0866 7 -90.3185 8 -90.0175 9 -90.0506 10 -90.1030 11 -89.8882 12 -90.2597 13 -90.0850 14 -90.1931 15 -90.2390 16 -90.0620 17 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316.10889 -39.08063 E(xc) -2610.61619 -2609.26375 -2610.41187 0.76992 -0.17315 -0.39057 Local ************************117552.88627 -37.33763 -639.95108 148.64311 n-local -803.95345 -796.68851 -781.28623 -9.20470 -0.76673 -4.68123 augment 336.40711 331.90566 329.22520 -0.33859 0.28594 3.46435 Kinetic 10546.43875 10472.43359 10428.86766 -7.18307 3.58274 51.70843 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -17.7454069 -27.7221762 -42.8553989 7.8672313 0.0952169 2.9325026 in kB -12.7809809 -19.9666655 -30.8662426 5.6663076 0.0685792 2.1121104 external PRESSURE = -21.2046297 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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0.994E+00 -.198E+03 -.327E+02 -.398E+01 0.204E+03 0.401E+01 0.307E+01 -.639E+01 -.578E-04 -.921E-04 0.401E-03 -.882E+02 -.257E+02 -.140E+03 0.961E+02 0.285E+02 0.138E+03 -.771E+01 -.282E+01 0.171E+01 -.244E-02 -.979E-03 0.655E-03 -.235E+02 -.408E+02 -.190E+03 0.280E+02 0.430E+02 0.198E+03 -.428E+01 -.237E+01 -.705E+01 0.670E-03 -.674E-03 -.802E-03 0.552E+02 -.605E+02 -.198E+03 -.578E+02 0.631E+02 0.204E+03 0.259E+01 -.267E+01 -.673E+01 0.424E-03 -.364E-03 0.477E-03 ----------------------------------------------------------------------------------------------- -.106E+03 -.735E+02 0.641E+02 0.703E-12 -.227E-12 -.682E-12 0.106E+03 0.735E+02 -.642E+02 0.942E-02 -.503E-02 0.118E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.21358 1.26639 9.04507 -0.028174 0.098600 -0.002023 3.60745 1.20693 7.19747 -0.084640 -0.054730 0.006753 2.93518 0.85936 14.25489 -0.008080 -0.059789 -0.017824 0.94443 3.87244 3.50819 -0.028207 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-0.094178 -0.488451 ----------------------------------------------------------------------------------- total drift: 0.052152 0.039758 0.019916 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2619586606 eV energy without entropy= -846.3844751826 energy(sigma->0) = -846.30279750 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 8.0 % volume of typ 2: 5.1 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.618 0.980 0.516 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.981 0.498 2.109 4 0.627 0.982 0.504 2.113 5 0.624 0.997 0.530 2.151 6 0.619 0.975 0.509 2.103 7 0.605 0.927 0.473 2.004 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.628 0.979 0.494 2.102 11 0.627 0.983 0.505 2.115 12 0.620 0.983 0.517 2.120 13 0.619 0.974 0.508 2.102 14 0.626 0.994 0.523 2.142 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.618 0.944 0.469 2.031 18 0.629 0.982 0.501 2.112 19 0.623 0.990 0.522 2.135 20 0.617 0.981 0.520 2.118 21 0.636 1.031 0.557 2.225 22 0.619 0.988 0.526 2.133 23 0.621 0.988 0.524 2.133 24 0.617 0.931 0.456 2.004 25 0.629 0.983 0.501 2.112 26 0.616 0.968 0.504 2.088 27 0.617 0.981 0.519 2.116 28 0.598 0.884 0.425 1.906 29 0.622 0.954 0.472 2.048 30 0.621 0.960 0.483 2.064 31 0.597 0.889 0.431 1.917 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.988 0.006 4.228 35 1.237 2.975 0.006 4.218 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.240 38 1.232 2.996 0.005 4.234 39 1.237 3.001 0.006 4.245 40 1.235 2.990 0.006 4.230 41 1.234 2.980 0.005 4.219 42 1.234 2.991 0.005 4.230 43 1.238 3.003 0.006 4.248 44 1.235 2.992 0.006 4.232 45 1.239 2.971 0.010 4.220 46 1.230 3.006 0.005 4.241 47 1.236 2.960 0.006 4.202 48 1.239 2.972 0.009 4.220 49 1.232 2.999 0.005 4.237 50 1.234 2.988 0.006 4.229 51 1.237 2.989 0.006 4.233 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 2.983 0.007 4.232 56 1.235 2.990 0.006 4.231 57 1.232 3.003 0.005 4.241 58 1.234 2.992 0.005 4.231 59 1.233 2.995 0.005 4.234 60 1.235 2.990 0.006 4.231 61 1.233 3.002 0.005 4.240 62 1.240 2.951 0.006 4.196 63 1.239 2.972 0.009 4.220 64 1.235 2.993 0.006 4.233 65 1.233 2.998 0.006 4.237 66 1.242 2.990 0.007 4.239 67 1.238 2.973 0.010 4.221 68 1.236 2.988 0.006 4.230 69 1.233 3.002 0.005 4.240 70 1.241 2.996 0.007 4.244 71 1.230 3.005 0.005 4.240 72 1.233 3.020 0.006 4.258 73 1.233 2.995 0.005 4.233 74 1.238 3.000 0.006 4.244 75 1.231 3.006 0.005 4.242 76 1.239 2.951 0.006 4.197 77 1.231 3.005 0.005 4.241 78 1.242 2.972 0.007 4.221 79 1.238 2.974 0.009 4.221 80 1.234 3.002 0.005 4.241 81 1.235 2.995 0.006 4.235 82 1.229 2.963 0.004 4.196 83 1.238 2.972 0.010 4.220 84 1.233 2.999 0.006 4.238 85 1.232 3.000 0.005 4.237 86 1.233 2.943 0.005 4.181 87 1.229 3.008 0.004 4.242 88 1.239 2.951 0.006 4.195 89 1.233 2.993 0.005 4.232 90 1.229 2.983 0.004 4.216 91 1.231 3.009 0.005 4.245 92 1.239 2.966 0.006 4.211 93 1.230 3.008 0.005 4.243 94 1.238 2.985 0.009 4.233 95 1.227 2.992 0.004 4.223 96 1.245 2.980 0.010 4.235 97 1.244 2.951 0.011 4.206 98 1.245 2.957 0.011 4.213 99 1.245 2.955 0.011 4.210 100 1.246 2.948 0.011 4.204 101 1.248 2.948 0.011 4.207 102 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 0.148 0.006 0.000 0.154 111 0.148 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 0.150 0.006 0.000 0.156 115 0.154 0.006 0.000 0.160 116 0.156 0.006 0.000 0.163 117 0.141 0.006 0.000 0.147 -------------------------------------------------- tot 108.09 239.18 16.03 363.30 total amount of memory used by VASP MPI-rank0 426126. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12060. 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): 1086.047 User time (sec): 868.097 System time (sec): 217.949 Elapsed time (sec): 1086.564 Maximum memory used (kb): 948968. Average memory used (kb): N/A Minor page faults: 335778 Major page faults: 0 Voluntary context switches: 25191