vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2025.07.02 02:53:13 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.125 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 0.302 0.088 0.609- 55 1.63 45 1.63 35 1.64 78 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 1.59 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 1.64 35 1.66 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 1.63 94 1.65 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 88 1.63 59 1.63 13 0.356 0.872 0.229- 58 1.62 56 1.63 54 1.63 50 1.63 14 0.343 0.841 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 0.125 0.618- 66 1.64 76 1.65 47 1.65 86 1.66 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 68 1.63 74 1.63 20 0.843 0.347 0.230- 71 1.62 73 1.62 65 1.62 69 1.62 21 0.835 0.354 0.536- 72 1.57 74 1.60 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 0.813 0.661 0.654- 92 1.63 97 1.64 82 1.67 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 1.66 88 1.70 86 1.72 29 0.963 0.389 0.651- 98 1.62 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 0.580 0.513 0.717- 95 1.66 100 1.69 92 1.69 101 1.71 94 2.12 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 1.66 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 0.352 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 1.59 7 1.64 44 0.264 0.072 0.356- 1 1.63 2 1.63 45 0.150 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 0.688 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- 3 1.63 14 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 0.184 0.865 0.520- 14 1.63 12 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 0.922 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 0.781 0.203 0.557- 21 1.64 17 1.64 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 0.430 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 1.57 5 1.63 73 0.713 0.407 0.195- 20 1.62 18 1.63 74 0.703 0.438 0.514- 21 1.60 19 1.63 75 0.755 0.099 0.360- 15 1.62 16 1.62 76 0.663 0.111 0.654- 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 0.829 0.719 0.587- 28 1.66 24 1.67 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 0.879 0.980 0.595- 17 1.66 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 0.410 0.602 0.674- 117 0.99 10 1.65 31 2.12 95 0.548 0.354 0.696- 30 1.61 31 1.66 96 0.538 0.276 0.584- 110 0.98 30 1.66 97 0.839 0.786 0.700- 112 0.97 24 1.64 98 0.120 0.370 0.673- 113 0.98 29 1.62 99 0.169 0.652 0.629- 114 0.97 10 1.63 100 0.704 0.491 0.767- 115 0.97 31 1.69 101 0.468 0.576 0.767- 116 0.98 31 1.71 102 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 0.230 0.562- 96 0.98 111 0.078 0.015 0.619- 45 0.98 112 0.774 0.862 0.698- 97 0.97 113 0.149 0.274 0.674- 98 0.98 114 0.121 0.612 0.661- 99 0.97 115 0.794 0.532 0.758- 100 0.97 116 0.520 0.603 0.800- 101 0.98 117 0.376 0.641 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 0.301756560 0.088397790 0.608592400 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342982990 0.346054090 0.536436690 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.321703470 0.593032160 0.614356370 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342809230 0.840602400 0.538789640 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.808842400 0.125482270 0.618116860 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.835157090 0.354346790 0.536131710 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.812685830 0.661093090 0.654035760 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837007930 0.856642570 0.545595450 0.963181790 0.389272600 0.650977540 0.536795340 0.227708160 0.651965250 0.580185390 0.513436250 0.717063510 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.301894210 0.184988580 0.551176730 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.351538540 0.437336710 0.595136710 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195409940 0.406133750 0.513649720 0.263719420 0.072158670 0.356370560 0.149646970 0.071503870 0.636788750 0.010392970 0.146599630 0.336202620 0.896331050 0.232532200 0.658830390 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.376882260 0.687916810 0.561936720 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.373883220 0.943417360 0.591982440 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183574980 0.864770630 0.519774330 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.921588420 0.540654870 0.679249530 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.780733470 0.202999650 0.556992360 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919435040 0.430139000 0.586079860 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.703408370 0.437638040 0.514333680 0.755190000 0.099409530 0.359906590 0.663317510 0.110647720 0.653635420 0.504645980 0.187864810 0.338000330 0.389204410 0.153284680 0.662136430 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.829326940 0.719173020 0.587200130 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.878618050 0.979820150 0.595316400 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689493640 0.906882220 0.519231840 0.772605710 0.623934630 0.359856240 0.660684140 0.593431270 0.662467830 0.516571310 0.683355240 0.334295690 0.410289100 0.601931070 0.674185970 0.547527250 0.353948880 0.696144840 0.537983400 0.276387350 0.583998000 0.838735180 0.786409760 0.699770520 0.120146030 0.370390590 0.672997610 0.169211830 0.651946260 0.628856540 0.704376770 0.491369000 0.766578040 0.467593730 0.576179900 0.766546280 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 0.610459060 0.229877840 0.562039660 0.078402310 0.015027990 0.619244140 0.774296810 0.862414900 0.697527850 0.148579660 0.273998110 0.674211100 0.120542790 0.612486200 0.661292700 0.793510550 0.531602040 0.758248780 0.519876190 0.603120790 0.800318680 0.376062390 0.641071960 0.710514190 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 0.30175656 0.08839779 0.60859240 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34298299 0.34605409 0.53643669 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32170347 0.59303216 0.61435637 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34280923 0.84060240 0.53878964 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.80884240 0.12548227 0.61811686 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83515709 0.35434679 0.53613171 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81268583 0.66109309 0.65403576 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83700793 0.85664257 0.54559545 0.96318179 0.38927260 0.65097754 0.53679534 0.22770816 0.65196525 0.58018539 0.51343625 0.71706351 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30189421 0.18498858 0.55117673 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35153854 0.43733671 0.59513671 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19540994 0.40613375 0.51364972 0.26371942 0.07215867 0.35637056 0.14964697 0.07150387 0.63678875 0.01039297 0.14659963 0.33620262 0.89633105 0.23253220 0.65883039 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37688226 0.68791681 0.56193672 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37388322 0.94341736 0.59198244 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18357498 0.86477063 0.51977433 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92158842 0.54065487 0.67924953 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78073347 0.20299965 0.55699236 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91943504 0.43013900 0.58607986 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70340837 0.43763804 0.51433368 0.75519000 0.09940953 0.35990659 0.66331751 0.11064772 0.65363542 0.50464598 0.18786481 0.33800033 0.38920441 0.15328468 0.66213643 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82932694 0.71917302 0.58720013 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.87861805 0.97982015 0.59531640 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68949364 0.90688222 0.51923184 0.77260571 0.62393463 0.35985624 0.66068414 0.59343127 0.66246783 0.51657131 0.68335524 0.33429569 0.41028910 0.60193107 0.67418597 0.54752725 0.35394888 0.69614484 0.53798340 0.27638735 0.58399800 0.83873518 0.78640976 0.69977052 0.12014603 0.37039059 0.67299761 0.16921183 0.65194626 0.62885654 0.70437677 0.49136900 0.76657804 0.46759373 0.57617990 0.76654628 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 0.61045906 0.22987784 0.56203966 0.07840231 0.01502799 0.61924414 0.77429681 0.86241490 0.69752785 0.14857966 0.27399811 0.67421110 0.12054279 0.61248620 0.66129270 0.79351055 0.53160204 0.75824878 0.51987619 0.60312079 0.80031868 0.37606239 0.64107196 0.71051419 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.94041248 0.86137635 14.25790800 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.34213601 3.37206179 12.56746711 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.13478156 5.77869514 14.39294444 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.34044284 8.19109878 12.62259127 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.88161918 1.22273939 14.48104400 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13803794 3.45286851 12.56032214 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.91907079 6.44190262 15.32254049 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15607311 8.34739933 12.78203561 9.38555158 3.79319678 15.25089349 5.23070557 2.21886118 15.27403325 5.65351210 5.00308712 16.79913445 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.94175379 1.80258792 12.91279205 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.42550403 4.26154885 13.94267240 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90413699 3.95749722 12.03362127 2.56976642 0.70313717 8.34893544 1.45820796 0.69675659 14.91848306 0.10127243 1.42851371 7.87644740 8.73413658 2.26586817 15.43486755 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.67246134 6.70328153 13.16487366 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64323774 9.19296065 13.86877517 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78881335 8.42660175 12.17710668 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.98025247 5.26831406 15.91324063 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.60771677 1.97809355 13.04903877 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.95926925 4.19141206 13.73049141 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85423625 4.26448511 12.04964487 7.35881302 0.96867827 8.43177642 6.46357808 1.07818679 15.31316146 4.91743192 1.83061483 7.91856357 3.79253232 1.49365497 15.51232040 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.08122709 7.00785204 13.75673674 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.56153544 9.54768108 13.94688212 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.71864667 8.83695055 12.16439739 7.52851727 6.07981869 8.43059684 6.43791768 5.78258419 15.52008433 5.03363615 6.65883213 7.83177245 3.99798828 5.86540896 15.79461317 5.33528073 3.44899115 16.30905855 5.24228240 2.69320678 13.68171826 8.17290399 7.66302835 16.39399982 1.17074136 3.60920443 15.76677265 1.64885422 6.35277298 14.73264979 6.86367265 4.78805677 17.95914502 4.55638294 5.61448132 17.95840095 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 5.94850843 2.24000323 13.16728530 0.76397720 0.14643754 14.50745355 7.54499589 8.40364676 16.34145926 1.44780775 2.66992526 15.79520190 1.17460752 5.96826153 15.49255376 7.73222072 5.18010039 17.76400978 5.06583996 5.87700198 18.74960993 3.66447227 6.24681032 16.64569908 -------------------------------------------------------------------------------------------------------- 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 426127. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12061. 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) : 0.4238413E+04 (-0.2386150E+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 = 45970.69705237 -Hartree energ DENC = -76080.62437088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.13966523 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00015614 eigenvalues EBANDS = -1924.85873866 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4238.41336833 eV energy without entropy = 4238.41352447 energy(sigma->0) = 4238.41342037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3366 total energy-change (2. order) :-0.4666759E+04 (-0.4569629E+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 = 45970.69705237 -Hartree energ DENC = -76080.62437088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.13966523 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02401718 eigenvalues EBANDS = -6591.64190282 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.34562251 eV energy without entropy = -428.36963969 energy(sigma->0) = -428.35362824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5139843E+03 (-0.5117380E+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 = 45970.69705237 -Hartree energ DENC = -76080.62437088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.13966523 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.06458295 eigenvalues EBANDS = -7105.66681305 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.32996698 eV energy without entropy = -942.39454993 energy(sigma->0) = -942.35149463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3201 total energy-change (2. order) :-0.1227631E+02 (-0.1223072E+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 = 45970.69705237 -Hartree energ DENC = -76080.62437088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.13966523 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.06522832 eigenvalues EBANDS = -7117.94376858 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.60627713 eV energy without entropy = -954.67150545 energy(sigma->0) = -954.62801990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.3960583E+00 (-0.3955263E+00) number of electron 560.0000210 magnetization augmentation part 51.8807198 magnetization Broyden mixing: rms(total) = 0.81059E+01 rms(broyden)= 0.81003E+01 rms(prec ) = 0.84179E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -76080.62437088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.13966523 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.06371716 eigenvalues EBANDS = -7118.33831570 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.00233541 eV energy without entropy = -955.06605257 energy(sigma->0) = -955.02357447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1078700E+03 (-0.4697138E+02) number of electron 560.0000182 magnetization augmentation part 42.2442923 magnetization Broyden mixing: rms(total) = 0.37497E+01 rms(broyden)= 0.37474E+01 rms(prec ) = 0.37829E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1330 1.1330 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -77395.40064443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.87583369 PAW double counting = 45808.63110710 -45411.95032868 entropy T*S EENTRO = 0.12300281 eigenvalues EBANDS = -5755.82553511 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.13234128 eV energy without entropy = -847.25534408 energy(sigma->0) = -847.17334221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3534 total energy-change (2. order) : 0.4450701E+00 (-0.1469807E+01) number of electron 560.0000179 magnetization augmentation part 41.5615396 magnetization Broyden mixing: rms(total) = 0.14619E+01 rms(broyden)= 0.14616E+01 rms(prec ) = 0.14901E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2790 1.2790 1.2790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -77611.50605778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1810.94926823 PAW double counting = 65296.82289780 -64899.81061516 entropy T*S EENTRO = 0.01417614 eigenvalues EBANDS = -5550.57116377 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.68727118 eV energy without entropy = -846.70144732 energy(sigma->0) = -846.69199656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.3441149E+00 (-0.1041904E+00) number of electron 560.0000180 magnetization augmentation part 41.7689713 magnetization Broyden mixing: rms(total) = 0.59312E+00 rms(broyden)= 0.59310E+00 rms(prec ) = 0.61090E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5601 1.0897 1.0897 2.5008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -77712.72633559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.95275641 PAW double counting = 75350.52781098 -74953.54425390 entropy T*S EENTRO = 0.01172054 eigenvalues EBANDS = -5452.97907807 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.34315627 eV energy without entropy = -846.35487681 energy(sigma->0) = -846.34706311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.6582990E-01 (-0.4448907E-01) number of electron 560.0000180 magnetization augmentation part 41.7004521 magnetization Broyden mixing: rms(total) = 0.88782E-01 rms(broyden)= 0.88730E-01 rms(prec ) = 0.10062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4555 2.5187 1.2624 1.0080 1.0328 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -77841.72470764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.79637359 PAW double counting = 83083.60913856 -82687.17792645 entropy T*S EENTRO = 0.01209433 eigenvalues EBANDS = -5329.20652212 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27732637 eV energy without entropy = -846.28942070 energy(sigma->0) = -846.28135781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.2206945E-02 (-0.5465670E-02) number of electron 560.0000179 magnetization augmentation part 41.6650852 magnetization Broyden mixing: rms(total) = 0.62325E-01 rms(broyden)= 0.62305E-01 rms(prec ) = 0.72437E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3733 2.5517 1.5108 0.9584 0.9584 0.8874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -77864.31201160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.29276627 PAW double counting = 82696.37779286 -82299.92490290 entropy T*S EENTRO = 0.01184263 eigenvalues EBANDS = -5307.13483004 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27511942 eV energy without entropy = -846.28696206 energy(sigma->0) = -846.27906697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3138 total energy-change (2. order) : 0.4836532E-02 (-0.1042714E-02) number of electron 560.0000179 magnetization augmentation part 41.6723541 magnetization Broyden mixing: rms(total) = 0.32820E-01 rms(broyden)= 0.32814E-01 rms(prec ) = 0.43869E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4596 2.4994 2.2476 1.0295 1.0295 0.9757 0.9757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -77880.10291649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.47242683 PAW double counting = 82441.04816382 -82044.50910970 entropy T*S EENTRO = 0.01179253 eigenvalues EBANDS = -5291.60486324 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27028289 eV energy without entropy = -846.28207542 energy(sigma->0) = -846.27421373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3075 total energy-change (2. order) : 0.4075512E-02 (-0.4531741E-03) number of electron 560.0000179 magnetization augmentation part 41.6706826 magnetization Broyden mixing: rms(total) = 0.12151E-01 rms(broyden)= 0.12144E-01 rms(prec ) = 0.23876E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5201 2.9768 2.5064 1.1627 1.1627 0.9410 0.9455 0.9455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -77899.81189606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.63716629 PAW double counting = 82097.86018785 -81701.25420243 entropy T*S EENTRO = 0.01183388 eigenvalues EBANDS = -5272.12352026 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26620738 eV energy without entropy = -846.27804126 energy(sigma->0) = -846.27015200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3039 total energy-change (2. order) :-0.1624871E-03 (-0.4820601E-03) number of electron 560.0000179 magnetization augmentation part 41.6748715 magnetization Broyden mixing: rms(total) = 0.13037E-01 rms(broyden)= 0.13030E-01 rms(prec ) = 0.18433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5185 3.0131 2.5559 1.4593 1.0873 1.0873 1.0454 0.9499 0.9499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -77917.97501523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.74343164 PAW double counting = 81996.97272111 -81600.31573494 entropy T*S EENTRO = 0.01188555 eigenvalues EBANDS = -5254.11788136 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26636987 eV energy without entropy = -846.27825541 energy(sigma->0) = -846.27033172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3066 total energy-change (2. order) :-0.4484138E-02 (-0.2998060E-03) number of electron 560.0000179 magnetization augmentation part 41.6724626 magnetization Broyden mixing: rms(total) = 0.69402E-02 rms(broyden)= 0.69290E-02 rms(prec ) = 0.10391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6309 3.5518 2.4966 2.0522 0.9131 1.2017 1.1680 1.1680 1.0634 1.0634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -77930.72186220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.77951718 PAW double counting = 82080.55229158 -81683.90639009 entropy T*S EENTRO = 0.01195435 eigenvalues EBANDS = -5241.40058818 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27085400 eV energy without entropy = -846.28280835 energy(sigma->0) = -846.27483879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.4304939E-02 (-0.1036994E-03) number of electron 560.0000179 magnetization augmentation part 41.6713845 magnetization Broyden mixing: rms(total) = 0.38280E-02 rms(broyden)= 0.38228E-02 rms(prec ) = 0.53997E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7171 4.7082 2.6846 2.4083 1.1768 1.1768 1.0718 1.0718 0.9815 0.9815 0.9094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -77940.71625644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81752674 PAW double counting = 82126.86258925 -81730.21812309 entropy T*S EENTRO = 0.01204838 eigenvalues EBANDS = -5231.44716713 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27515894 eV energy without entropy = -846.28720732 energy(sigma->0) = -846.27917507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1875243E-02 (-0.3463650E-04) number of electron 560.0000179 magnetization augmentation part 41.6712786 magnetization Broyden mixing: rms(total) = 0.33052E-02 rms(broyden)= 0.33037E-02 rms(prec ) = 0.40631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6761 4.9692 2.6737 2.3719 1.0867 1.0867 1.0038 1.0038 1.1317 1.1317 1.1180 0.8596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -77944.38276209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81687022 PAW double counting = 82132.92393411 -81736.28034436 entropy T*S EENTRO = 0.01207087 eigenvalues EBANDS = -5227.78102630 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27703419 eV energy without entropy = -846.28910506 energy(sigma->0) = -846.28105781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3111 total energy-change (2. order) :-0.1025588E-02 (-0.8794764E-05) number of electron 560.0000179 magnetization augmentation part 41.6712588 magnetization Broyden mixing: rms(total) = 0.20663E-02 rms(broyden)= 0.20655E-02 rms(prec ) = 0.27023E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8194 6.0614 2.8618 2.4467 2.0022 1.2466 1.1325 1.1325 0.9486 1.0150 1.0150 0.9854 0.9854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -77945.35101472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81590674 PAW double counting = 82126.84386468 -81730.19994400 entropy T*S EENTRO = 0.01207275 eigenvalues EBANDS = -5226.81316858 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27805977 eV energy without entropy = -846.29013252 energy(sigma->0) = -846.28208402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2742 total energy-change (2. order) :-0.1211369E-02 (-0.5870234E-05) number of electron 560.0000179 magnetization augmentation part 41.6714080 magnetization Broyden mixing: rms(total) = 0.10494E-02 rms(broyden)= 0.10486E-02 rms(prec ) = 0.13805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8444 6.9352 3.0598 2.5095 2.1183 1.2273 1.2273 1.1697 0.8606 0.9632 0.9973 0.9973 0.9557 0.9557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -77946.72350181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81204275 PAW double counting = 82127.19733511 -81730.55339367 entropy T*S EENTRO = 0.01209528 eigenvalues EBANDS = -5225.43807216 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27927114 eV energy without entropy = -846.29136642 energy(sigma->0) = -846.28330290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2436 total energy-change (2. order) :-0.3205262E-03 (-0.2572887E-05) number of electron 560.0000179 magnetization augmentation part 41.6715107 magnetization Broyden mixing: rms(total) = 0.70499E-03 rms(broyden)= 0.70447E-03 rms(prec ) = 0.91631E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8187 7.0943 3.1146 2.6085 2.2838 0.9999 0.9999 1.0991 1.0991 1.1939 1.1175 1.1175 0.9501 0.9501 0.8336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -77947.07864923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81163297 PAW double counting = 82126.00272176 -81729.35880284 entropy T*S EENTRO = 0.01210828 eigenvalues EBANDS = -5225.08282597 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27959167 eV energy without entropy = -846.29169995 energy(sigma->0) = -846.28362776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1907177E-03 (-0.9034701E-06) number of electron 560.0000179 magnetization augmentation part 41.6714839 magnetization Broyden mixing: rms(total) = 0.43984E-03 rms(broyden)= 0.43958E-03 rms(prec ) = 0.58134E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8947 7.6792 3.5000 2.7079 2.4745 1.5366 1.5366 0.9593 0.9593 1.1430 1.1430 0.9260 0.9253 0.9253 1.0019 1.0019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -77947.18301552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81241210 PAW double counting = 82123.18730007 -81726.54281101 entropy T*S EENTRO = 0.01211480 eigenvalues EBANDS = -5224.98000619 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27978239 eV energy without entropy = -846.29189719 energy(sigma->0) = -846.28382065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.1221204E-03 (-0.8175593E-06) number of electron 560.0000179 magnetization augmentation part 41.6715144 magnetization Broyden mixing: rms(total) = 0.34548E-03 rms(broyden)= 0.34528E-03 rms(prec ) = 0.39680E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9134 7.9311 3.9967 2.7723 2.5163 1.6721 1.6721 1.0002 1.0002 1.0680 1.0680 1.0964 1.0964 0.9470 0.8886 0.9445 0.9445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -77947.28792793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81214281 PAW double counting = 82121.16215521 -81724.51694720 entropy T*S EENTRO = 0.01212251 eigenvalues EBANDS = -5224.87567326 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27990451 eV energy without entropy = -846.29202702 energy(sigma->0) = -846.28394535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2013 total energy-change (2. order) :-0.2210950E-04 (-0.4221980E-06) number of electron 560.0000179 magnetization augmentation part 41.6714708 magnetization Broyden mixing: rms(total) = 0.27681E-03 rms(broyden)= 0.27665E-03 rms(prec ) = 0.30229E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8926 8.0946 4.4410 2.8645 2.4969 2.0477 1.1136 1.1136 0.9918 0.9918 1.2144 1.2144 1.1869 1.0375 0.8605 0.8605 0.8224 0.8224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -77947.30482655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81265799 PAW double counting = 82121.74555958 -81725.10034587 entropy T*S EENTRO = 0.01212507 eigenvalues EBANDS = -5224.85932019 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27992662 eV energy without entropy = -846.29205168 energy(sigma->0) = -846.28396831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 2004 total energy-change (2. order) :-0.5124966E-05 (-0.1544662E-06) number of electron 560.0000179 magnetization augmentation part 41.6714708 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45970.69705237 -Hartree energ DENC = -77947.30852879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.81267151 PAW double counting = 82122.07326303 -81725.42795489 entropy T*S EENTRO = 0.01212600 eigenvalues EBANDS = -5224.85573196 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27993174 eV energy without entropy = -846.29205774 energy(sigma->0) = -846.28397374 -------------------------------------------------------------------------------------------------------- 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 -90.2224 2 -90.2574 3 -90.0725 4 -89.9855 5 -89.9548 6 -90.2165 7 -90.2838 8 -90.1228 9 -90.2038 10 -89.9541 11 -89.9649 12 -90.3229 13 -90.2066 14 -90.1697 15 -90.3708 16 -90.2358 17 -90.9976 18 -89.9986 19 -90.2804 20 -90.1861 21 -90.2984 22 -90.1581 23 -90.1338 24 -90.4320 25 -89.9836 26 -90.4581 27 -90.1837 28 -91.1453 29 -90.6101 30 -90.4077 31 -90.1819 32 -75.4945 33 -76.2092 34 -76.1276 35 -75.8913 36 -76.5058 37 -76.0120 38 -76.1223 39 -75.7659 40 -76.0751 41 -76.1650 42 -76.0828 43 -75.5996 44 -76.1317 45 -76.1293 46 -76.1340 47 -76.5195 48 -75.5186 49 -75.9116 50 -76.0831 51 -76.0671 52 -76.4888 53 -76.1371 54 -76.1373 55 -76.0890 56 -76.0669 57 -76.2427 58 -76.0667 59 -76.2401 60 -76.0670 61 -76.0268 62 -76.3544 63 -75.5247 64 -76.4017 65 -76.1104 66 -76.7478 67 -76.5523 68 -76.3271 69 -76.0910 70 -76.4171 71 -76.0846 72 -76.2420 73 -76.0672 74 -76.3791 75 -76.2040 76 -76.4922 77 -76.2290 78 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----------------------------------------------------------------------------------- 1.21358 1.26639 9.04507 0.000594 0.102389 0.141563 3.60745 1.20693 7.19747 -0.077447 -0.056410 -0.007789 2.94041 0.86138 14.25791 -0.061560 0.027579 0.060101 0.94443 3.87244 3.50819 -0.011944 -0.033074 0.038292 0.87618 3.72096 10.83849 -0.097099 0.406590 -0.545010 3.39064 3.61268 5.35788 -0.006320 0.015653 -0.016820 3.34214 3.37206 12.56747 -0.101898 -0.058070 0.152014 1.22142 6.14950 8.95038 -0.104885 -0.212039 0.262511 3.66488 6.08197 7.18600 -0.020434 0.003607 0.105995 3.13478 5.77870 14.39294 -0.019068 -0.005857 0.029317 1.07195 8.73013 3.43572 0.003621 -0.002698 0.036345 0.82611 8.53496 10.86184 0.319293 -0.138137 0.045416 3.47007 8.49364 5.35472 -0.006822 -0.040233 -0.019664 3.34044 8.19110 12.62259 -0.122616 -0.028204 0.210609 6.05402 1.68671 9.06180 0.029551 -0.044002 -0.151752 8.43817 0.96283 7.22206 0.077682 -0.018892 -0.040589 7.88162 1.22274 14.48104 -0.036671 0.020251 0.100714 5.77992 3.59475 3.48153 0.051838 -0.012590 0.049524 5.81259 4.13731 10.80144 -0.160625 0.858346 -0.132464 8.21829 3.38571 5.37797 0.024143 0.042034 -0.018826 8.13804 3.45287 12.56032 -0.040031 -0.011397 0.100284 6.12592 6.61369 9.02469 -0.056217 -0.069044 0.177060 8.50051 5.89070 7.14882 0.057498 0.030245 0.087203 7.91907 6.44190 15.32254 -0.154199 -0.054439 0.020772 5.85112 8.47203 3.45956 0.038795 -0.000962 0.066562 5.71534 9.01134 10.85393 0.393716 -0.659638 0.579280 8.31669 8.28469 5.30648 -0.000789 0.008054 -0.043155 8.15607 8.34740 12.78204 -0.068709 -0.096157 0.090496 9.38555 3.79320 15.25089 -0.037361 0.051278 0.094229 5.23071 2.21886 15.27403 -0.025528 0.176209 0.156191 5.65351 5.00309 16.79913 0.319291 -0.100159 0.086642 0.66226 0.16681 2.42295 -0.009990 -0.012788 -0.006620 0.75887 0.29854 10.27441 -0.109535 0.005609 -0.087029 2.90234 2.36454 6.28998 0.002187 0.023339 0.003933 2.94175 1.80259 12.91279 0.053785 0.019597 0.027678 1.46938 2.63659 2.52250 0.009440 0.030780 -0.013447 1.48663 2.71351 9.72389 -0.036034 -0.190177 -0.148320 4.03951 4.78911 6.27773 0.020662 -0.089688 -0.038158 3.42550 4.26155 13.94267 -0.013548 0.009862 -0.104858 4.49760 3.02877 4.31449 0.039323 -0.020944 -0.020618 4.33448 3.67200 11.26242 -0.362060 -0.653257 1.130473 2.13493 4.26225 4.55615 -0.051246 0.021666 -0.010761 1.90414 3.95750 12.03362 -0.007449 0.017415 -0.038937 2.56977 0.70314 8.34894 0.042634 -0.007358 -0.049139 1.45821 0.69676 14.91848 -0.038741 0.038645 -0.022278 0.10127 1.42851 7.87645 -0.049834 0.019248 -0.059978 8.73414 2.26587 15.43487 0.003480 0.013268 -0.005271 0.45962 5.08884 2.57202 -0.005419 -0.002119 0.002013 0.65559 5.15467 10.10537 -0.256307 0.168126 -0.443843 2.96912 7.25033 6.28584 -0.016466 0.064224 -0.039701 3.67246 6.70328 13.16487 -0.019087 -0.011691 -0.089503 1.58035 7.44972 2.50044 0.006944 -0.011927 -0.010096 1.36834 7.60243 9.65692 -0.028235 0.112906 0.010863 4.07443 9.68731 6.28742 0.020812 -0.045149 -0.009434 3.64324 9.19296 13.86878 0.029803 -0.002402 -0.040128 4.60886 7.90561 4.34981 0.028149 0.003253 -0.006032 4.25067 8.49844 11.33230 0.376387 0.179600 -0.435859 2.24022 9.12930 4.50392 -0.036597 0.024348 -0.006379 1.78881 8.42660 12.17711 -0.035600 0.012478 -0.072963 2.66471 5.64461 8.39878 0.065854 0.023749 -0.093149 0.24468 6.27738 7.66230 -0.021437 0.061046 -0.098024 8.98025 5.26831 15.91324 -0.128666 0.022518 -0.027654 5.40179 9.64412 2.45033 0.005091 -0.014352 -0.015995 5.57307 0.80063 10.34514 0.079967 -0.045420 0.218361 7.93010 1.91788 6.01076 -0.028820 0.038295 0.008887 7.60772 1.97809 13.04904 -0.002980 0.026785 -0.055243 6.30340 2.32626 2.53849 -0.015801 0.015220 -0.010496 6.38445 3.18246 9.61212 0.072507 -0.079675 0.156851 8.53081 4.35370 6.64493 -0.009956 -0.103895 -0.066481 8.95927 4.19141 13.73049 -0.001756 0.009013 -0.098181 9.46665 3.22759 4.35691 0.068694 -0.026983 -0.031718 9.18737 3.20005 11.41404 1.088690 -0.360780 -1.731911 6.94432 3.96806 4.55966 -0.060307 0.015753 -0.017505 6.85424 4.26449 12.04964 -0.099338 0.030878 -0.080232 7.35881 0.96868 8.43178 -0.077257 0.022397 0.048629 6.46358 1.07819 15.31316 -0.015479 0.021255 -0.105249 4.91743 1.83061 7.91856 0.052545 0.009466 0.051252 3.79253 1.49365 15.51232 0.020275 -0.047616 -0.075197 5.36508 4.78358 2.47861 -0.008184 0.007916 -0.034060 5.69316 5.66081 10.26478 -0.210489 0.077798 -0.381047 8.01512 6.79763 5.89224 -0.031719 0.053071 -0.028430 8.08123 7.00785 13.75674 0.009290 0.061559 -0.033346 6.34351 7.18914 2.52059 0.007515 0.009903 -0.013098 6.28342 8.11344 9.62901 -0.020852 0.104093 -0.098876 8.63301 9.22321 6.59846 0.008087 -0.042202 -0.011916 8.56154 9.54768 13.94688 0.051960 0.026179 -0.060214 9.56397 8.15141 4.28599 0.077280 -0.024169 -0.019207 9.09184 8.09275 11.38789 -0.956689 0.371009 2.082377 7.04670 8.88143 4.49138 -0.076739 0.044915 -0.036108 6.71865 8.83695 12.16440 -0.005162 0.030028 -0.027516 7.52852 6.07982 8.43060 -0.006642 -0.012755 -0.042343 6.43792 5.78258 15.52008 0.094539 0.013933 0.189724 5.03364 6.65883 7.83177 -0.018543 0.018827 -0.082364 3.99799 5.86541 15.79461 -0.013099 0.078949 0.019206 5.33528 3.44899 16.30906 0.111292 0.009790 -0.060022 5.24228 2.69321 13.68172 0.060021 -0.057462 0.029885 8.17290 7.66303 16.39400 0.034547 -0.019276 -0.018503 1.17074 3.60920 15.76677 -0.031658 -0.012725 -0.018575 1.64885 6.35277 14.73265 -0.165166 -0.001496 -0.074190 6.86367 4.78806 17.95915 0.104063 0.166117 -0.212146 4.55638 5.61448 17.95840 0.442392 0.092355 0.188199 0.96997 1.11061 2.51920 0.001869 -0.015194 -0.007302 1.91101 2.92067 1.70578 0.005834 -0.015617 0.004898 0.89969 5.98315 2.57297 0.006785 0.002716 -0.002012 2.01151 7.69841 1.66639 -0.002139 -0.012102 0.022449 5.73694 0.83651 2.53741 0.005074 -0.010469 -0.022346 6.67964 2.59178 1.68331 0.002937 -0.010560 0.006935 5.73957 5.70577 2.54378 0.014063 0.012777 -0.002968 6.73312 7.44186 1.66745 0.008632 -0.018721 0.016046 5.94851 2.24000 13.16729 0.001527 0.058502 -0.046594 0.76398 0.14644 14.50745 0.023452 -0.005310 -0.012380 7.54500 8.40365 16.34146 0.051226 0.008115 0.039438 1.44781 2.66993 15.79520 0.062420 0.010699 0.015612 1.17461 5.96826 15.49255 -0.066637 0.033470 0.013251 7.73222 5.18010 17.76401 0.013287 -0.172480 -0.024732 5.06584 5.87700 18.74961 -0.119746 -0.260770 -0.052860 3.66447 6.24681 16.64570 -0.119708 -0.036161 -0.312467 ----------------------------------------------------------------------------------- total drift: 0.071483 0.035134 0.024986 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2799317418 eV energy without entropy= -846.2920577373 energy(sigma->0) = -846.28397374 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.517 2.115 2 0.619 0.978 0.513 2.110 3 0.630 0.983 0.500 2.113 4 0.627 0.982 0.503 2.113 5 0.624 0.998 0.531 2.153 6 0.619 0.975 0.509 2.103 7 0.605 0.926 0.472 2.003 8 0.620 0.983 0.518 2.121 9 0.619 0.978 0.513 2.111 10 0.630 0.991 0.507 2.128 11 0.627 0.983 0.505 2.115 12 0.620 0.981 0.515 2.117 13 0.619 0.975 0.508 2.102 14 0.626 0.994 0.524 2.144 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.947 0.472 2.037 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.127 20 0.617 0.981 0.519 2.118 21 0.636 1.032 0.558 2.226 22 0.619 0.988 0.526 2.134 23 0.621 0.989 0.524 2.133 24 0.618 0.931 0.455 2.004 25 0.629 0.983 0.500 2.112 26 0.616 0.967 0.503 2.086 27 0.617 0.981 0.518 2.116 28 0.597 0.881 0.423 1.901 29 0.623 0.958 0.476 2.057 30 0.621 0.962 0.485 2.068 31 0.598 0.884 0.426 1.907 32 1.239 2.973 0.009 4.220 33 1.232 2.999 0.005 4.236 34 1.235 2.987 0.006 4.228 35 1.236 2.975 0.006 4.218 36 1.238 2.972 0.010 4.220 37 1.234 3.000 0.006 4.239 38 1.233 2.996 0.005 4.234 39 1.238 3.002 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 3.007 0.006 4.251 44 1.235 2.991 0.006 4.232 45 1.239 2.971 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.961 0.006 4.203 48 1.239 2.972 0.009 4.220 49 1.232 3.000 0.005 4.237 50 1.235 2.988 0.006 4.228 51 1.237 2.992 0.006 4.235 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 2.985 0.007 4.233 56 1.235 2.991 0.006 4.231 57 1.232 3.006 0.005 4.244 58 1.234 2.992 0.005 4.231 59 1.234 2.993 0.005 4.232 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.240 62 1.240 2.950 0.006 4.195 63 1.239 2.971 0.009 4.220 64 1.235 2.992 0.006 4.233 65 1.234 2.997 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 3.001 0.005 4.240 70 1.241 2.998 0.007 4.246 71 1.230 3.006 0.005 4.240 72 1.233 3.022 0.006 4.260 73 1.232 2.996 0.005 4.233 74 1.238 2.998 0.006 4.242 75 1.232 3.004 0.005 4.241 76 1.240 2.951 0.006 4.197 77 1.231 3.005 0.005 4.241 78 1.243 2.971 0.007 4.221 79 1.239 2.973 0.009 4.221 80 1.234 3.001 0.006 4.241 81 1.235 2.994 0.006 4.235 82 1.229 2.961 0.004 4.194 83 1.238 2.972 0.010 4.220 84 1.234 2.998 0.006 4.237 85 1.232 2.999 0.005 4.236 86 1.233 2.946 0.005 4.184 87 1.229 3.009 0.004 4.242 88 1.239 2.951 0.006 4.195 89 1.233 2.995 0.005 4.233 90 1.229 2.981 0.004 4.215 91 1.231 3.007 0.005 4.244 92 1.240 2.962 0.006 4.207 93 1.231 3.007 0.005 4.242 94 1.238 2.993 0.009 4.239 95 1.227 2.993 0.004 4.224 96 1.246 2.978 0.010 4.234 97 1.244 2.951 0.011 4.207 98 1.245 2.957 0.011 4.214 99 1.243 2.963 0.011 4.218 100 1.245 2.945 0.010 4.201 101 1.249 2.938 0.011 4.198 102 0.138 0.006 0.000 0.145 103 0.153 0.006 0.000 0.159 104 0.138 0.006 0.000 0.145 105 0.153 0.006 0.000 0.159 106 0.138 0.006 0.000 0.145 107 0.153 0.006 0.000 0.159 108 0.138 0.006 0.000 0.145 109 0.153 0.006 0.000 0.159 110 0.147 0.006 0.000 0.154 111 0.148 0.006 0.000 0.154 112 0.153 0.006 0.000 0.159 113 0.148 0.006 0.000 0.154 114 0.150 0.006 0.000 0.157 115 0.153 0.006 0.000 0.160 116 0.153 0.006 0.000 0.159 117 0.142 0.006 0.000 0.148 -------------------------------------------------- tot 108.09 239.18 16.04 363.32 total amount of memory used by VASP MPI-rank0 426127. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 12061. 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): 1050.144 User time (sec): 868.128 System time (sec): 182.016 Elapsed time (sec): 1050.315 Maximum memory used (kb): 941176. Average memory used (kb): N/A Minor page faults: 300081 Major page faults: 0 Voluntary context switches: 22238