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 00:30:50 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 0.089 0.609- 55 1.62 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 0.537- 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 99 1.62 51 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 47 1.65 76 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 0.812 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 0.856 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 1.65 92 1.68 100 1.69 101 1.72 94 2.11 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 0.438 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 0.897 0.232 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 0.944 0.592- 3 1.62 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- 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 0.922 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 0.920 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 0.390 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 0.878 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 0.690 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 0.663- 24 1.63 31 1.68 93 0.517 0.683 0.334- 22 1.62 9 1.62 94 0.410 0.601 0.674- 117 0.99 10 1.65 31 2.11 95 0.547 0.354 0.696- 30 1.61 31 1.65 96 0.538 0.276 0.584- 110 0.98 30 1.66 97 0.838 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 1.62 100 0.703 0.490 0.766- 115 0.97 31 1.69 101 0.468 0.578 0.767- 116 0.97 31 1.72 102 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 0.611 0.229 0.562- 96 0.98 111 0.079 0.015 0.619- 45 0.98 112 0.773 0.862 0.697- 97 0.97 113 0.148 0.274 0.674- 98 0.98 114 0.120 0.613 0.661- 99 0.97 115 0.792 0.532 0.759- 100 0.97 116 0.519 0.604 0.800- 101 0.97 117 0.377 0.642 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 0.301964720 0.088546340 0.608681180 0.096921040 0.397404880 0.149745330 0.089916880 0.381858980 0.462636230 0.347960300 0.370746880 0.228698520 0.342515210 0.346072860 0.536622590 0.125347140 0.631085870 0.382042970 0.376103820 0.624155860 0.306731090 0.321514070 0.592932190 0.614248180 0.110007700 0.895919560 0.146652340 0.084778990 0.875891090 0.463632970 0.356111730 0.871650610 0.228563860 0.342885120 0.840543440 0.538899090 0.621287120 0.173096820 0.386798770 0.865957960 0.098809740 0.308270210 0.808897860 0.125353860 0.618095760 0.593157620 0.368907190 0.148607390 0.596510680 0.424586610 0.461054590 0.843393330 0.347455170 0.229556220 0.835308700 0.354154380 0.536201300 0.628665820 0.678722650 0.385214770 0.872355410 0.604526520 0.305144270 0.812353630 0.660680260 0.654148100 0.600464210 0.869432800 0.147669780 0.586530870 0.924778820 0.463295060 0.853490920 0.850206790 0.226504610 0.837016230 0.856459620 0.545702420 0.963139610 0.389078380 0.651020260 0.537031010 0.227905170 0.652024360 0.579990720 0.513067650 0.716718210 0.067963660 0.017118220 0.103422470 0.077878230 0.030636940 0.438558770 0.297849850 0.242658180 0.268484810 0.301714540 0.184928400 0.551266460 0.150793550 0.270577460 0.107671660 0.152563290 0.278471070 0.415059810 0.414549870 0.491477590 0.267962230 0.351770420 0.437708010 0.594962190 0.461561620 0.310824300 0.184162140 0.444820840 0.376834910 0.480731430 0.219094880 0.437408230 0.194477140 0.195366070 0.406231430 0.513527340 0.263719420 0.072158670 0.356370560 0.149852670 0.071546620 0.636939050 0.010392970 0.146599630 0.336202620 0.896720170 0.232231520 0.658708110 0.047168040 0.522236800 0.109785680 0.067279450 0.528992750 0.431343270 0.304702730 0.744057370 0.268308350 0.376952920 0.688083170 0.562118160 0.162181720 0.764518770 0.106730200 0.140424710 0.780191060 0.412201340 0.418134260 0.994148900 0.268375910 0.373982960 0.943772310 0.591871590 0.472979340 0.811304180 0.185669740 0.436220550 0.872142610 0.483714140 0.229900540 0.936883940 0.192247800 0.183550630 0.864740910 0.519748440 0.273463250 0.579271410 0.358498040 0.025109600 0.644209200 0.327061960 0.921810650 0.540580140 0.679184660 0.554352810 0.989716900 0.104591160 0.571930130 0.082164120 0.441577700 0.813818180 0.196820070 0.256566700 0.780974750 0.202604510 0.556856370 0.646879780 0.238729830 0.108354280 0.655196980 0.326596900 0.410288960 0.875465000 0.446794050 0.283635980 0.919544690 0.429840700 0.586103210 0.971504110 0.331227680 0.185972760 0.942843530 0.328401110 0.487203130 0.712653070 0.407217350 0.194626860 0.703484110 0.437616800 0.514363790 0.755190000 0.099409530 0.359906590 0.663387410 0.110589650 0.653621990 0.504645980 0.187864810 0.338000330 0.389748160 0.153051030 0.662197340 0.550585220 0.490909950 0.105798450 0.584254040 0.580934560 0.438147600 0.822542890 0.697598710 0.251507750 0.829203680 0.719021710 0.587321220 0.650995670 0.737777510 0.107590430 0.644828700 0.832632490 0.411010140 0.885953380 0.946521790 0.281652410 0.878436330 0.979711000 0.595282450 0.981491860 0.836529810 0.182945380 0.933039520 0.830509240 0.486086910 0.723159970 0.911446640 0.191712540 0.689569120 0.906939470 0.519253370 0.772605710 0.623934630 0.359856240 0.660743560 0.592793190 0.662505130 0.516571310 0.683355240 0.334295690 0.410164570 0.601379130 0.674394990 0.547247880 0.354098500 0.696244850 0.538398200 0.276205780 0.584063950 0.838270810 0.786217930 0.699648980 0.120072400 0.370111880 0.672957670 0.169421190 0.651616340 0.628825390 0.703293820 0.489596550 0.766434910 0.467807720 0.577823250 0.766623770 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 0.610589250 0.229490830 0.562041890 0.078791900 0.015063850 0.619217310 0.773484860 0.861849100 0.697271580 0.148271950 0.273622150 0.674200250 0.120123040 0.612579070 0.661098520 0.791762380 0.531873540 0.759284990 0.518733130 0.603567160 0.800373400 0.376963490 0.642029480 0.710669720 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 0.30196472 0.08854634 0.60868118 0.09692104 0.39740488 0.14974533 0.08991688 0.38185898 0.46263623 0.34796030 0.37074688 0.22869852 0.34251521 0.34607286 0.53662259 0.12534714 0.63108587 0.38204297 0.37610382 0.62415586 0.30673109 0.32151407 0.59293219 0.61424818 0.11000770 0.89591956 0.14665234 0.08477899 0.87589109 0.46363297 0.35611173 0.87165061 0.22856386 0.34288512 0.84054344 0.53889909 0.62128712 0.17309682 0.38679877 0.86595796 0.09880974 0.30827021 0.80889786 0.12535386 0.61809576 0.59315762 0.36890719 0.14860739 0.59651068 0.42458661 0.46105459 0.84339333 0.34745517 0.22955622 0.83530870 0.35415438 0.53620130 0.62866582 0.67872265 0.38521477 0.87235541 0.60452652 0.30514427 0.81235363 0.66068026 0.65414810 0.60046421 0.86943280 0.14766978 0.58653087 0.92477882 0.46329506 0.85349092 0.85020679 0.22650461 0.83701623 0.85645962 0.54570242 0.96313961 0.38907838 0.65102026 0.53703101 0.22790517 0.65202436 0.57999072 0.51306765 0.71671821 0.06796366 0.01711822 0.10342247 0.07787823 0.03063694 0.43855877 0.29784985 0.24265818 0.26848481 0.30171454 0.18492840 0.55126646 0.15079355 0.27057746 0.10767166 0.15256329 0.27847107 0.41505981 0.41454987 0.49147759 0.26796223 0.35177042 0.43770801 0.59496219 0.46156162 0.31082430 0.18416214 0.44482084 0.37683491 0.48073143 0.21909488 0.43740823 0.19447714 0.19536607 0.40623143 0.51352734 0.26371942 0.07215867 0.35637056 0.14985267 0.07154662 0.63693905 0.01039297 0.14659963 0.33620262 0.89672017 0.23223152 0.65870811 0.04716804 0.52223680 0.10978568 0.06727945 0.52899275 0.43134327 0.30470273 0.74405737 0.26830835 0.37695292 0.68808317 0.56211816 0.16218172 0.76451877 0.10673020 0.14042471 0.78019106 0.41220134 0.41813426 0.99414890 0.26837591 0.37398296 0.94377231 0.59187159 0.47297934 0.81130418 0.18566974 0.43622055 0.87214261 0.48371414 0.22990054 0.93688394 0.19224780 0.18355063 0.86474091 0.51974844 0.27346325 0.57927141 0.35849804 0.02510960 0.64420920 0.32706196 0.92181065 0.54058014 0.67918466 0.55435281 0.98971690 0.10459116 0.57193013 0.08216412 0.44157770 0.81381818 0.19682007 0.25656670 0.78097475 0.20260451 0.55685637 0.64687978 0.23872983 0.10835428 0.65519698 0.32659690 0.41028896 0.87546500 0.44679405 0.28363598 0.91954469 0.42984070 0.58610321 0.97150411 0.33122768 0.18597276 0.94284353 0.32840111 0.48720313 0.71265307 0.40721735 0.19462686 0.70348411 0.43761680 0.51436379 0.75519000 0.09940953 0.35990659 0.66338741 0.11058965 0.65362199 0.50464598 0.18786481 0.33800033 0.38974816 0.15305103 0.66219734 0.55058522 0.49090995 0.10579845 0.58425404 0.58093456 0.43814760 0.82254289 0.69759871 0.25150775 0.82920368 0.71902171 0.58732122 0.65099567 0.73777751 0.10759043 0.64482870 0.83263249 0.41101014 0.88595338 0.94652179 0.28165241 0.87843633 0.97971100 0.59528245 0.98149186 0.83652981 0.18294538 0.93303952 0.83050924 0.48608691 0.72315997 0.91144664 0.19171254 0.68956912 0.90693947 0.51925337 0.77260571 0.62393463 0.35985624 0.66074356 0.59279319 0.66250513 0.51657131 0.68335524 0.33429569 0.41016457 0.60137913 0.67439499 0.54724788 0.35409850 0.69624485 0.53839820 0.27620578 0.58406395 0.83827081 0.78621793 0.69964898 0.12007240 0.37011188 0.67295767 0.16942119 0.65161634 0.62882539 0.70329382 0.48959655 0.76643491 0.46780772 0.57782325 0.76662377 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 0.61058925 0.22949083 0.56204189 0.07879190 0.01506385 0.61921731 0.77348486 0.86184910 0.69727158 0.14827195 0.27362215 0.67420025 0.12012304 0.61257907 0.66109852 0.79176238 0.53187354 0.75928499 0.51873313 0.60356716 0.80037340 0.37696349 0.64202948 0.71066972 position of ions in cartesian coordinates (Angst): 1.21357544 1.26638557 9.04507208 3.60745426 1.20693109 7.19746544 2.94244086 0.86282387 14.25998791 0.94442963 3.87244032 3.50818567 0.87617885 3.72095610 10.83849355 3.39063651 3.61267624 5.35787574 3.33757781 3.37224469 12.57182232 1.22142264 6.14950266 8.95038045 3.66487598 6.08197443 7.18599782 3.13293598 5.77772100 14.39040980 1.07195023 8.73012689 3.43572409 0.82611361 8.53496307 10.86184486 3.47006665 8.49364247 5.35472097 3.34118233 8.19052425 12.62515543 6.05402051 1.68671081 9.06179781 8.43817147 0.96283373 7.22205583 7.88215960 1.22148813 14.48054967 5.77991766 3.59474971 3.48152638 5.81259095 4.13730780 10.80143940 8.21829449 3.38571436 5.37796966 8.13951527 3.45099361 12.56195247 6.12592092 6.61369069 9.02468836 8.50051027 5.89069986 7.14882231 7.91583372 6.43787987 15.32517236 5.85111541 8.47203142 3.45956035 5.71534449 9.01134075 10.85392841 8.31668864 8.28468703 5.30647752 8.15615399 8.34561660 12.78454167 9.38514056 3.79130424 15.25189432 5.23300201 2.22078091 15.27541806 5.65161517 4.99949536 16.79104487 0.66225965 0.16680541 2.42294853 0.75887039 0.29853615 10.27441452 2.90234425 2.36453896 6.28997621 2.94000303 1.80200151 12.91489422 1.46938061 2.63659336 2.52249720 1.48662552 2.71351122 9.72388841 4.03950659 4.78911491 6.27773338 3.42776354 4.26516692 13.93858380 4.49760412 3.02877144 4.31449168 4.33447661 3.67199995 11.26242211 2.13493062 4.26224576 4.55614820 1.90370950 3.95844905 12.03075419 2.56976642 0.70313717 8.34893544 1.46021237 0.69717316 14.92200424 0.10127243 1.42851371 7.87644740 8.73792829 2.26293824 15.43200281 0.45962048 5.08884249 2.57202378 0.65559249 5.15467463 10.10537210 2.96912091 7.25033311 6.28584217 3.67314988 6.70490260 13.16912437 1.58035058 7.44971554 2.50044097 1.36834331 7.60243135 9.65692109 4.07443403 9.68730501 6.28742494 3.64420964 9.19641940 13.86617821 4.60886204 7.90560755 4.34981125 4.25067263 8.49843668 11.33230008 2.24022443 9.12929691 4.50391994 1.78857607 8.42631214 12.17650013 2.66471342 5.64460599 8.39877736 0.24467598 6.27738059 7.66230294 8.98241795 5.26758587 15.91172088 5.40179117 9.64411818 2.45032823 5.57307020 0.80063348 10.34514105 7.93010477 1.91787774 6.01076255 7.61006788 1.97424318 13.04585284 6.30340358 2.32625986 2.53848940 6.38444904 3.18246470 9.61211846 8.53081111 4.35370420 6.64493298 8.96033771 4.18850533 13.73103845 9.46664693 3.22758851 4.35691031 9.18736907 3.20004550 11.41403902 6.94431956 3.96805617 4.55965580 6.85497428 4.26427814 12.05035028 7.35881302 0.96867827 8.43177642 6.46425921 1.07762094 15.31284682 4.91743192 1.83061483 7.91856357 3.79783079 1.49137821 15.51374738 5.36507857 4.78358364 2.47861223 5.69315833 5.66081225 10.26478177 8.01512113 6.79762506 5.89224308 8.08002600 7.00637763 13.75957360 6.34351013 7.18914015 2.52059417 6.28341720 8.11343742 9.62901404 8.63301324 9.22321121 6.59846253 8.55976470 9.54661749 13.94608675 9.56397076 8.15141416 4.28598582 9.09183566 8.09274780 11.38788858 7.04670216 8.88142772 4.49138004 6.71938217 8.83750842 12.16490179 7.52851727 6.07981869 8.43059684 6.43849669 5.77636654 15.52095818 5.03363615 6.65883213 7.83177245 3.99677482 5.86003068 15.79951002 5.33255846 3.45044910 16.31140155 5.24632435 2.69143751 13.68326332 8.16837902 7.66115910 16.39115242 1.17002389 3.60648859 15.76583695 1.65089429 6.34955813 14.73192001 6.85312004 4.77078545 17.95579181 4.55846812 5.63049465 17.96021636 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 5.94977704 2.23623208 13.16733755 0.76777349 0.14678697 14.50682499 7.53708399 8.39813342 16.33545545 1.44480933 2.66626179 15.79494771 1.17051734 5.96916648 15.48800458 7.71518599 5.18274597 17.78828577 5.05470161 5.88135155 18.75089190 3.67325287 6.25614070 16.64934279 -------------------------------------------------------------------------------------------------------- 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) : 0.4239065E+04 (-0.2386250E+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 = 45971.74795579 -Hartree energ DENC = -76080.06108006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19839179 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = -0.00162426 eigenvalues EBANDS = -1925.87860665 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4239.06495301 eV energy without entropy = 4239.06657727 energy(sigma->0) = 4239.06549443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 3375 total energy-change (2. order) :-0.4667536E+04 (-0.4570550E+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 = 45971.74795579 -Hartree energ DENC = -76080.06108006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19839179 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.02572961 eigenvalues EBANDS = -6593.44203717 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -428.47112364 eV energy without entropy = -428.49685325 energy(sigma->0) = -428.47970018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.5139396E+03 (-0.5117052E+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 = 45971.74795579 -Hartree energ DENC = -76080.06108006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19839179 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05193470 eigenvalues EBANDS = -7107.40783747 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -942.41071885 eV energy without entropy = -942.46265355 energy(sigma->0) = -942.42803042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 3192 total energy-change (2. order) :-0.1225135E+02 (-0.1220559E+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 = 45971.74795579 -Hartree energ DENC = -76080.06108006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19839179 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05296400 eigenvalues EBANDS = -7119.66022075 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -954.66207284 eV energy without entropy = -954.71503683 energy(sigma->0) = -954.67972750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 3174 total energy-change (2. order) :-0.4011342E+00 (-0.4006020E+00) number of electron 560.0000193 magnetization augmentation part 51.8891120 magnetization Broyden mixing: rms(total) = 0.81093E+01 rms(broyden)= 0.81037E+01 rms(prec ) = 0.84213E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -76080.06108006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1717.19839179 PAW double counting = 27024.44560936 -26605.10286395 entropy T*S EENTRO = 0.05146315 eigenvalues EBANDS = -7120.05985407 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -955.06320700 eV energy without entropy = -955.11467015 energy(sigma->0) = -955.08036138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 3057 total energy-change (2. order) : 0.1079372E+03 (-0.4698183E+02) number of electron 560.0000165 magnetization augmentation part 42.2529742 magnetization Broyden mixing: rms(total) = 0.37519E+01 rms(broyden)= 0.37496E+01 rms(prec ) = 0.37853E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1336 1.1336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77394.21925684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1799.96557354 PAW double counting = 45823.75079685 -45427.08516271 entropy T*S EENTRO = 0.11677992 eigenvalues EBANDS = -5758.11989483 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -847.12603728 eV energy without entropy = -847.24281720 energy(sigma->0) = -847.16496392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 3543 total energy-change (2. order) : 0.3849753E+00 (-0.1443577E+01) number of electron 560.0000168 magnetization augmentation part 41.5674482 magnetization Broyden mixing: rms(total) = 0.14640E+01 rms(broyden)= 0.14636E+01 rms(prec ) = 0.14933E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2729 1.2729 1.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77614.54895257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1811.05765005 PAW double counting = 65346.24204785 -64949.25497649 entropy T*S EENTRO = 0.06439783 eigenvalues EBANDS = -5548.76635540 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.74106196 eV energy without entropy = -846.80545979 energy(sigma->0) = -846.76252791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 3597 total energy-change (2. order) : 0.4088519E+00 (-0.1319304E+00) number of electron 560.0000167 magnetization augmentation part 41.7850680 magnetization Broyden mixing: rms(total) = 0.61798E+00 rms(broyden)= 0.61794E+00 rms(prec ) = 0.63579E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5018 1.0637 1.0637 2.3779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77714.48365171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1814.98734377 PAW double counting = 75188.83018189 -74791.87851019 entropy T*S EENTRO = 0.01258543 eigenvalues EBANDS = -5452.26528605 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.33221009 eV energy without entropy = -846.34479552 energy(sigma->0) = -846.33640523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 3156 total energy-change (2. order) : 0.5889328E-01 (-0.6247341E-01) number of electron 560.0000167 magnetization augmentation part 41.7141409 magnetization Broyden mixing: rms(total) = 0.12252E+00 rms(broyden)= 0.12246E+00 rms(prec ) = 0.13460E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4734 2.4449 1.3943 1.0272 1.0272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77833.79778952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1820.45389656 PAW double counting = 82715.70655568 -82319.28772743 entropy T*S EENTRO = 0.01160542 eigenvalues EBANDS = -5337.82498429 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.27331680 eV energy without entropy = -846.28492222 energy(sigma->0) = -846.27718528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 3147 total energy-change (2. order) : 0.9877477E-02 (-0.1502126E-01) number of electron 560.0000167 magnetization augmentation part 41.6699108 magnetization Broyden mixing: rms(total) = 0.66807E-01 rms(broyden)= 0.66753E-01 rms(prec ) = 0.76831E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 2.5552 1.5077 0.9677 0.9677 1.0195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77865.70626357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.33937795 PAW double counting = 82665.23256486 -82268.81015342 entropy T*S EENTRO = 0.01307301 eigenvalues EBANDS = -5306.79716494 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26343933 eV energy without entropy = -846.27651234 energy(sigma->0) = -846.26779700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 3183 total energy-change (2. order) : 0.6396812E-02 (-0.1815312E-02) number of electron 560.0000167 magnetization augmentation part 41.6814793 magnetization Broyden mixing: rms(total) = 0.39064E-01 rms(broyden)= 0.39058E-01 rms(prec ) = 0.49105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4762 2.5112 2.1680 1.0268 1.0268 1.0623 1.0623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77881.04057960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.57601265 PAW double counting = 82602.81860674 -82206.31869566 entropy T*S EENTRO = 0.01198065 eigenvalues EBANDS = -5291.76949408 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25704252 eV energy without entropy = -846.26902317 energy(sigma->0) = -846.26103607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 3102 total energy-change (2. order) : 0.3967641E-02 (-0.1081177E-02) number of electron 560.0000167 magnetization augmentation part 41.6764536 magnetization Broyden mixing: rms(total) = 0.14996E-01 rms(broyden)= 0.14980E-01 rms(prec ) = 0.25815E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 2.6702 2.4725 0.9122 1.0798 1.0798 1.0202 1.0202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77900.50581950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.75571216 PAW double counting = 82224.05418086 -81827.49387698 entropy T*S EENTRO = 0.01172568 eigenvalues EBANDS = -5272.54012387 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25307488 eV energy without entropy = -846.26480055 energy(sigma->0) = -846.25698343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 3210 total energy-change (2. order) : 0.2402596E-03 (-0.3814782E-03) number of electron 560.0000167 magnetization augmentation part 41.6810696 magnetization Broyden mixing: rms(total) = 0.10891E-01 rms(broyden)= 0.10884E-01 rms(prec ) = 0.18693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4557 2.7938 2.5452 1.0795 1.0795 1.1535 1.1535 0.9204 0.9204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77913.22494446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.82143749 PAW double counting = 82115.35225092 -81718.74498735 entropy T*S EENTRO = 0.01174327 eigenvalues EBANDS = -5259.93346126 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25283462 eV energy without entropy = -846.26457789 energy(sigma->0) = -846.25674904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 3084 total energy-change (2. order) :-0.2488535E-02 (-0.2360324E-03) number of electron 560.0000167 magnetization augmentation part 41.6807874 magnetization Broyden mixing: rms(total) = 0.86961E-02 rms(broyden)= 0.86893E-02 rms(prec ) = 0.13492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 3.2876 2.5128 1.7432 1.0549 1.0549 1.0464 0.9542 0.9698 0.9698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77924.84474533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.86895777 PAW double counting = 82106.32027343 -81709.70033827 entropy T*S EENTRO = 0.01173666 eigenvalues EBANDS = -5248.37633420 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25532315 eV energy without entropy = -846.26705981 energy(sigma->0) = -846.25923537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 3093 total energy-change (2. order) :-0.3736136E-02 (-0.1079490E-03) number of electron 560.0000167 magnetization augmentation part 41.6801347 magnetization Broyden mixing: rms(total) = 0.54505E-02 rms(broyden)= 0.54470E-02 rms(prec ) = 0.80715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6533 4.3418 2.6363 2.2976 1.0752 1.0752 1.0836 1.0836 0.9645 0.9878 0.9878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77935.68833688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.91534924 PAW double counting = 82133.07074911 -81736.44526414 entropy T*S EENTRO = 0.01171340 eigenvalues EBANDS = -5237.58839679 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.25905929 eV energy without entropy = -846.27077268 energy(sigma->0) = -846.26296375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 3165 total energy-change (2. order) :-0.4036863E-02 (-0.9411147E-04) number of electron 560.0000167 magnetization augmentation part 41.6787122 magnetization Broyden mixing: rms(total) = 0.29187E-02 rms(broyden)= 0.29143E-02 rms(prec ) = 0.40151E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7309 5.4625 2.6485 2.4387 1.3697 1.0506 1.0506 1.0576 1.0576 0.8941 1.0048 1.0048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77943.68259035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93140821 PAW double counting = 82175.02725192 -81778.40835501 entropy T*S EENTRO = 0.01172267 eigenvalues EBANDS = -5229.60766037 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26309615 eV energy without entropy = -846.27481882 energy(sigma->0) = -846.26700371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 3120 total energy-change (2. order) :-0.1603442E-02 (-0.3236009E-04) number of electron 560.0000167 magnetization augmentation part 41.6782163 magnetization Broyden mixing: rms(total) = 0.27403E-02 rms(broyden)= 0.27388E-02 rms(prec ) = 0.32222E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6464 5.4497 2.5714 2.5131 1.2930 1.0447 1.0447 0.9573 1.0848 1.0848 1.0475 1.0475 0.6178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77945.96096882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.93343072 PAW double counting = 82186.20585589 -81789.59040065 entropy T*S EENTRO = 0.01173878 eigenvalues EBANDS = -5227.32948230 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26469959 eV energy without entropy = -846.27643837 energy(sigma->0) = -846.26861252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 3021 total energy-change (2. order) :-0.5401741E-03 (-0.5367428E-05) number of electron 560.0000167 magnetization augmentation part 41.6787536 magnetization Broyden mixing: rms(total) = 0.19493E-02 rms(broyden)= 0.19488E-02 rms(prec ) = 0.23744E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8049 6.7041 2.9497 2.5805 1.8185 1.4211 0.9712 0.9712 1.0413 1.0413 1.0954 1.0954 0.8871 0.8871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77946.22331236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92902856 PAW double counting = 82185.72470123 -81789.10873056 entropy T*S EENTRO = 0.01173765 eigenvalues EBANDS = -5227.06379106 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26523977 eV energy without entropy = -846.27697742 energy(sigma->0) = -846.26915232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 2733 total energy-change (2. order) :-0.8698250E-03 (-0.4747223E-05) number of electron 560.0000167 magnetization augmentation part 41.6787055 magnetization Broyden mixing: rms(total) = 0.88837E-03 rms(broyden)= 0.88761E-03 rms(prec ) = 0.11156E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8324 7.1008 3.3491 2.4847 2.4847 1.3497 1.0478 1.0478 1.0624 1.0624 0.9305 0.9738 0.9738 0.8929 0.8929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77947.10436510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92510754 PAW double counting = 82185.34145343 -81788.72698627 entropy T*S EENTRO = 0.01174059 eigenvalues EBANDS = -5226.17818656 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26610959 eV energy without entropy = -846.27785018 energy(sigma->0) = -846.27002312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2355 total energy-change (2. order) :-0.2510408E-03 (-0.2075305E-05) number of electron 560.0000167 magnetization augmentation part 41.6787364 magnetization Broyden mixing: rms(total) = 0.62021E-03 rms(broyden)= 0.61976E-03 rms(prec ) = 0.73507E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8430 7.4552 3.5800 2.6619 2.4202 1.4963 0.9653 0.9653 1.0967 1.0967 1.0665 1.0665 1.0491 1.0491 0.8381 0.8381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77947.38957321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92480981 PAW double counting = 82179.61704487 -81783.00209871 entropy T*S EENTRO = 0.01174123 eigenvalues EBANDS = -5225.89341139 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26636063 eV energy without entropy = -846.27810186 energy(sigma->0) = -846.27027437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1977 total energy-change (2. order) :-0.9248819E-04 (-0.8638993E-06) number of electron 560.0000167 magnetization augmentation part 41.6786600 magnetization Broyden mixing: rms(total) = 0.49386E-03 rms(broyden)= 0.49360E-03 rms(prec ) = 0.55081E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7880 7.4409 3.4181 2.5831 2.2120 1.9217 1.1551 1.1551 1.0149 1.0149 1.0728 1.0728 0.8828 0.9127 0.9127 0.9191 0.9191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77947.44279316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92563576 PAW double counting = 82179.00170636 -81782.38647577 entropy T*S EENTRO = 0.01174447 eigenvalues EBANDS = -5225.84139757 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26645312 eV energy without entropy = -846.27819759 energy(sigma->0) = -846.27036794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 2031 total energy-change (2. order) :-0.1656512E-04 (-0.3294764E-06) number of electron 560.0000167 magnetization augmentation part 41.6786921 magnetization Broyden mixing: rms(total) = 0.40252E-03 rms(broyden)= 0.40244E-03 rms(prec ) = 0.45007E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7852 7.4501 3.3137 2.5283 2.2025 2.2025 1.4241 1.1958 1.1958 1.0085 1.0085 1.0371 1.0371 1.0589 1.0589 0.9320 0.8474 0.8474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77947.44734991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92582339 PAW double counting = 82179.47120438 -81782.85580892 entropy T*S EENTRO = 0.01174591 eigenvalues EBANDS = -5225.83721132 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26646968 eV energy without entropy = -846.27821559 energy(sigma->0) = -846.27038499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1941 total energy-change (2. order) :-0.2429329E-04 (-0.2636823E-06) number of electron 560.0000167 magnetization augmentation part 41.6786155 magnetization Broyden mixing: rms(total) = 0.20785E-03 rms(broyden)= 0.20770E-03 rms(prec ) = 0.24329E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8791 8.0457 4.3879 2.8332 2.4646 2.2619 1.7246 1.1773 1.1773 1.0067 1.0067 1.0252 1.0252 1.0831 1.0831 0.8922 0.8922 0.9117 0.8260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77947.47917824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92701731 PAW double counting = 82178.66040710 -81782.04503240 entropy T*S EENTRO = 0.01174762 eigenvalues EBANDS = -5225.80658216 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26649398 eV energy without entropy = -846.27824160 energy(sigma->0) = -846.27040985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1986 total energy-change (2. order) :-0.1124666E-04 (-0.1576083E-06) number of electron 560.0000167 magnetization augmentation part 41.6786168 magnetization Broyden mixing: rms(total) = 0.19995E-03 rms(broyden)= 0.19989E-03 rms(prec ) = 0.21469E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8672 8.1261 4.7001 2.9193 2.5421 2.1770 1.3108 1.3108 1.5347 0.9849 0.9849 1.0908 1.0908 1.0684 1.0684 0.9813 0.9813 0.9153 0.8452 0.8452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77947.50928642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92686386 PAW double counting = 82178.52209000 -81781.90660311 entropy T*S EENTRO = 0.01174821 eigenvalues EBANDS = -5225.77644455 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26650522 eV energy without entropy = -846.27825344 energy(sigma->0) = -846.27042130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 2040 total energy-change (2. order) :-0.9361465E-06 (-0.7533449E-07) number of electron 560.0000167 magnetization augmentation part 41.6786168 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 483.59719278 Ewald energy TEWEN = 45971.74795579 -Hartree energ DENC = -77947.51028884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 1821.92670360 PAW double counting = 82178.57599125 -81781.96041270 entropy T*S EENTRO = 0.01174780 eigenvalues EBANDS = -5225.77537405 atomic energy EATOM = 33653.11997821 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -846.26650616 eV energy without entropy = -846.27825396 energy(sigma->0) = -846.27042209 -------------------------------------------------------------------------------------------------------- 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 -90.2173 2 -90.2514 3 -90.0905 4 -89.9811 5 -89.9538 6 -90.2112 7 -90.3059 8 -90.1173 9 -90.1979 10 -89.9785 11 -89.9606 12 -90.3152 13 -90.2014 14 -90.1855 15 -90.3626 16 -90.2298 17 -91.0021 18 -89.9940 19 -90.2654 20 -90.1808 21 -90.2946 22 -90.1509 23 -90.1279 24 -90.4403 25 -89.9792 26 -90.4512 27 -90.1786 28 -91.1435 29 -90.6157 30 -90.4263 31 -90.1757 32 -75.4907 33 -76.2041 34 -76.1220 35 -75.9265 36 -76.5018 37 -76.0081 38 -76.1166 39 -75.8277 40 -76.0701 41 -76.1351 42 -76.0779 43 -75.6282 44 -76.1260 45 -76.1470 46 -76.1284 47 -76.5352 48 -75.5148 49 -75.9074 50 -76.0775 51 -76.1048 52 -76.4849 53 -76.1306 54 -76.1316 55 -76.1089 56 -76.0620 57 -76.2356 58 -76.0619 59 -76.2378 60 -76.0611 61 -76.0209 62 -76.3598 63 -75.5207 64 -76.3941 65 -76.1047 66 -76.7459 67 -76.5481 68 -76.3158 69 -76.0852 70 -76.4280 71 -76.0799 72 -76.2376 73 -76.0622 74 -76.3600 75 -76.1968 76 -76.5020 77 -76.2217 78 -76.1354 79 -75.5420 80 -75.9940 81 -76.0657 82 -76.3199 83 -76.5444 84 -76.1299 85 -76.1276 86 -76.7449 87 -76.0614 88 -76.3978 89 -76.0488 90 -76.3143 91 -76.1080 92 -75.7678 93 -76.1247 94 -76.4922 95 -76.0524 96 -76.3426 97 -76.0879 98 -76.2207 99 -75.9526 100 -75.1146 101 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-.524E-04 0.110E-04 0.133E-03 0.308E+02 0.628E+00 -.197E+03 -.351E+02 -.371E+01 0.203E+03 0.426E+01 0.308E+01 -.639E+01 -.392E-04 -.280E-04 0.119E-03 -.869E+02 -.330E+02 -.142E+03 0.945E+02 0.363E+02 0.141E+03 -.747E+01 -.345E+01 0.121E+01 0.150E-03 0.528E-05 0.150E-04 -.241E+02 -.400E+02 -.190E+03 0.285E+02 0.421E+02 0.197E+03 -.425E+01 -.224E+01 -.702E+01 0.169E-04 -.383E-04 -.784E-06 0.527E+02 -.648E+02 -.196E+03 -.551E+02 0.678E+02 0.202E+03 0.233E+01 -.300E+01 -.673E+01 -.172E-04 -.200E-04 0.818E-04 ----------------------------------------------------------------------------------------------- -.106E+03 -.766E+02 0.655E+02 0.298E-12 0.369E-12 0.270E-11 0.106E+03 0.766E+02 -.655E+02 0.840E-03 -.120E-02 0.311E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.21358 1.26639 9.04507 0.000198 0.100537 0.139352 3.60745 1.20693 7.19747 -0.075592 -0.055655 -0.006433 2.94244 0.86282 14.25999 -0.077906 0.002192 0.097498 0.94443 3.87244 3.50819 -0.011864 -0.033232 0.039577 0.87618 3.72096 10.83849 -0.164032 0.395354 -0.625477 3.39064 3.61268 5.35788 -0.005974 0.015555 -0.015532 3.33758 3.37224 12.57182 0.026851 -0.084878 -0.117469 1.22142 6.14950 8.95038 -0.104691 -0.209500 0.260705 3.66488 6.08197 7.18600 -0.019460 0.003464 0.107062 3.13294 5.77772 14.39041 0.109541 0.043748 0.278360 1.07195 8.73013 3.43572 0.003731 -0.002856 0.037633 0.82611 8.53496 10.86184 0.305730 -0.141079 0.034547 3.47007 8.49364 5.35472 -0.006563 -0.040250 -0.018420 3.34118 8.19052 12.62516 -0.157489 0.038219 0.084671 6.05402 1.68671 9.06180 0.029657 -0.038615 -0.148107 8.43817 0.96283 7.22206 0.076145 -0.018888 -0.038878 7.88216 1.22149 14.48055 -0.045350 0.017621 0.065420 5.77992 3.59475 3.48153 0.051846 -0.012642 0.050702 5.81259 4.13731 10.80144 -0.158557 0.844378 -0.096309 8.21829 3.38571 5.37797 0.023966 0.041822 -0.017479 8.13952 3.45099 12.56195 -0.121917 0.002114 0.016637 6.12592 6.61369 9.02469 -0.055592 -0.069905 0.179203 8.50051 5.89070 7.14882 0.056526 0.030233 0.088676 7.91583 6.43788 15.32517 -0.043382 -0.055404 -0.067757 5.85112 8.47203 3.45956 0.038813 -0.001009 0.067711 5.71534 9.01134 10.85393 0.411068 -0.661725 0.593095 8.31669 8.28469 5.30648 -0.000874 0.007919 -0.041799 8.15615 8.34562 12.78454 -0.089125 -0.096402 0.024845 9.38514 3.79130 15.25189 -0.032588 0.072278 0.079942 5.23300 2.22078 15.27542 -0.007702 0.108850 0.142728 5.65162 4.99950 16.79104 0.120988 0.120851 0.442375 0.66226 0.16681 2.42295 -0.009945 -0.012690 -0.007148 0.75887 0.29854 10.27441 -0.108086 0.007729 -0.086777 2.90234 2.36454 6.28998 0.001881 0.023546 0.003259 2.94000 1.80200 12.91489 0.057706 0.082921 0.021199 1.46938 2.63659 2.52250 0.009515 0.030543 -0.014004 1.48663 2.71351 9.72389 -0.036661 -0.189732 -0.144747 4.03951 4.78911 6.27773 0.020502 -0.089958 -0.038848 3.42776 4.26517 13.93858 -0.002465 -0.056842 -0.034076 4.49760 3.02877 4.31449 0.039585 -0.021012 -0.021233 4.33448 3.67200 11.26242 -0.437748 -0.678600 1.230234 2.13493 4.26225 4.55615 -0.051605 0.021704 -0.011473 1.90371 3.95845 12.03075 0.041782 0.021995 0.059327 2.56977 0.70314 8.34894 0.041925 -0.007245 -0.048953 1.46021 0.69717 14.92200 -0.034695 0.022667 -0.038802 0.10127 1.42851 7.87645 -0.048982 0.019469 -0.059766 8.73793 2.26294 15.43200 -0.024563 -0.000772 0.017385 0.45962 5.08884 2.57202 -0.005354 -0.001955 0.001486 0.65559 5.15467 10.10537 -0.256752 0.167528 -0.443391 2.96912 7.25033 6.28584 -0.016630 0.064428 -0.040320 3.67315 6.70490 13.16912 0.008606 -0.000251 -0.132657 1.58035 7.44972 2.50044 0.006996 -0.012095 -0.010614 1.36834 7.60243 9.65692 -0.027670 0.111308 0.008435 4.07443 9.68731 6.28742 0.020617 -0.045722 -0.010197 3.64421 9.19642 13.86618 0.044612 -0.025568 -0.005775 4.60886 7.90561 4.34981 0.028433 0.003178 -0.006636 4.25067 8.49844 11.33230 0.346098 0.157328 -0.386168 2.24022 9.12930 4.50392 -0.036949 0.024371 -0.007088 1.78858 8.42631 12.17650 0.028392 -0.002422 -0.025141 2.66471 5.64461 8.39878 0.065211 0.023652 -0.093079 0.24468 6.27738 7.66230 -0.021158 0.060638 -0.098172 8.98242 5.26759 15.91172 -0.149053 0.033431 -0.017422 5.40179 9.64412 2.45033 0.005179 -0.014308 -0.016445 5.57307 0.80063 10.34514 0.079050 -0.048072 0.219430 7.93010 1.91788 6.01076 -0.028575 0.038550 0.008042 7.61007 1.97424 13.04585 -0.009543 0.035493 -0.017370 6.30340 2.32626 2.53849 -0.015624 0.014934 -0.010932 6.38445 3.18246 9.61212 0.075703 -0.081601 0.151883 8.53081 4.35370 6.64493 -0.009680 -0.104206 -0.067180 8.96034 4.18851 13.73104 0.009659 0.030417 -0.075603 9.46665 3.22759 4.35691 0.069152 -0.026956 -0.032434 9.18737 3.20005 11.41404 1.107094 -0.358540 -1.736602 6.94432 3.96806 4.55966 -0.060499 0.015781 -0.018128 6.85497 4.26428 12.05035 -0.070777 0.004311 -0.072889 7.35881 0.96868 8.43178 -0.076082 0.021594 0.047049 6.46426 1.07762 15.31285 -0.002562 0.042593 -0.086083 4.91743 1.83061 7.91856 0.051248 0.008396 0.049453 3.79783 1.49138 15.51375 -0.024538 -0.038934 -0.076711 5.36508 4.78358 2.47861 -0.008037 0.008028 -0.034458 5.69316 5.66081 10.26478 -0.207739 0.082424 -0.381255 8.01512 6.79763 5.89224 -0.031599 0.053321 -0.029228 8.08003 7.00638 13.75957 0.001757 0.054071 -0.040899 6.34351 7.18914 2.52059 0.007713 0.009685 -0.013526 6.28342 8.11344 9.62901 -0.020875 0.104302 -0.098785 8.63301 9.22321 6.59846 0.008380 -0.042610 -0.012733 8.55976 9.54662 13.94609 0.082605 0.016348 -0.029056 9.56397 8.15141 4.28599 0.077727 -0.024131 -0.019952 9.09184 8.09275 11.38789 -0.969205 0.363632 2.111803 7.04670 8.88143 4.49138 -0.076936 0.044899 -0.036753 6.71938 8.83751 12.16490 -0.009904 0.015767 -0.031431 7.52852 6.07982 8.43060 -0.005724 -0.012806 -0.043746 6.43850 5.77637 15.52096 0.091303 0.046814 0.099702 5.03364 6.65883 7.83177 -0.019221 0.018811 -0.083326 3.99677 5.86003 15.79951 -0.065145 0.062573 -0.129695 5.33256 3.45045 16.31140 0.059410 -0.162506 -0.152080 5.24632 2.69144 13.68326 0.019036 -0.019597 0.034872 8.16838 7.66116 16.39115 0.036381 -0.001308 0.033899 1.17002 3.60649 15.76584 0.007420 -0.025066 -0.010009 1.65089 6.34956 14.73192 -0.221933 0.065668 -0.124974 6.85312 4.77079 17.95579 0.076905 0.114900 -0.172610 4.55847 5.63049 17.96022 0.246442 -0.091532 -0.341616 0.96997 1.11061 2.51920 0.001943 -0.015236 -0.007221 1.91101 2.92067 1.70578 0.005949 -0.015688 0.005085 0.89969 5.98315 2.57297 0.006839 0.002588 -0.001922 2.01151 7.69841 1.66639 -0.001987 -0.012160 0.022574 5.73694 0.83651 2.53741 0.005118 -0.010519 -0.022288 6.67964 2.59178 1.68331 0.002921 -0.010623 0.007111 5.73957 5.70577 2.54378 0.014069 0.012626 -0.002909 6.73312 7.44186 1.66745 0.008607 -0.018754 0.016245 5.94978 2.23623 13.16734 0.011644 0.054717 -0.051341 0.76777 0.14679 14.50682 0.033577 0.010299 0.002369 7.53708 8.39813 16.33546 0.041863 0.034607 0.048520 1.44481 2.66626 15.79495 0.057901 0.019852 0.017607 1.17052 5.96917 15.48800 -0.094640 -0.000610 0.069577 7.71519 5.18275 17.78829 0.115531 -0.118886 -0.050028 5.05470 5.88135 18.75089 0.160315 -0.142896 0.317645 3.67325 6.25614 16.64934 -0.117564 -0.065121 -0.326560 ----------------------------------------------------------------------------------- total drift: 0.064999 0.041235 0.033005 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -846.2665061610 eV energy without entropy= -846.2782539579 energy(sigma->0) = -846.27042209 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.984 0.501 2.115 4 0.627 0.982 0.503 2.113 5 0.625 0.999 0.532 2.156 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 0.993 0.509 2.132 11 0.627 0.983 0.505 2.115 12 0.620 0.982 0.516 2.118 13 0.619 0.975 0.508 2.102 14 0.626 0.994 0.523 2.143 15 0.620 0.983 0.518 2.121 16 0.618 0.984 0.522 2.123 17 0.619 0.947 0.473 2.038 18 0.629 0.982 0.501 2.112 19 0.622 0.986 0.518 2.126 20 0.617 0.981 0.519 2.118 21 0.636 1.032 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 0.933 0.457 2.008 25 0.629 0.983 0.500 2.112 26 0.616 0.967 0.503 2.085 27 0.617 0.981 0.518 2.116 28 0.597 0.881 0.422 1.900 29 0.623 0.959 0.477 2.060 30 0.622 0.963 0.485 2.070 31 0.597 0.886 0.429 1.912 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 4.227 35 1.237 2.976 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 4.233 39 1.238 3.005 0.006 4.249 40 1.235 2.990 0.006 4.230 41 1.234 2.977 0.005 4.216 42 1.234 2.991 0.005 4.230 43 1.237 3.009 0.006 4.252 44 1.235 2.991 0.006 4.232 45 1.239 2.970 0.010 4.219 46 1.230 3.005 0.005 4.240 47 1.236 2.962 0.006 4.204 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 2.994 0.006 4.237 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 2.987 0.007 4.234 56 1.235 2.991 0.006 4.231 57 1.232 3.005 0.005 4.243 58 1.234 2.992 0.005 4.231 59 1.233 2.992 0.005 4.231 60 1.236 2.989 0.006 4.230 61 1.233 3.001 0.005 4.239 62 1.240 2.950 0.006 4.196 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 2.989 0.007 4.238 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 4.239 70 1.241 2.999 0.007 4.247 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 2.997 0.006 4.241 75 1.232 3.004 0.005 4.241 76 1.240 2.950 0.006 4.197 77 1.231 3.005 0.005 4.241 78 1.243 2.971 0.007 4.222 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 2.948 0.005 4.185 87 1.229 3.009 0.004 4.242 88 1.239 2.950 0.005 4.194 89 1.233 2.995 0.005 4.233 90 1.229 2.981 0.004 4.214 91 1.231 3.007 0.005 4.244 92 1.240 2.966 0.006 4.211 93 1.231 3.007 0.005 4.242 94 1.238 2.991 0.009 4.237 95 1.227 2.995 0.004 4.227 96 1.246 2.978 0.010 4.234 97 1.245 2.953 0.011 4.208 98 1.245 2.958 0.011 4.214 99 1.243 2.967 0.011 4.220 100 1.245 2.948 0.010 4.203 101 1.249 2.941 0.011 4.201 102 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 0.151 0.006 0.000 0.157 115 0.154 0.006 0.000 0.161 116 0.156 0.006 0.000 0.163 117 0.141 0.006 0.000 0.147 -------------------------------------------------- tot 108.10 239.22 16.05 363.36 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): 1062.890 User time (sec): 871.968 System time (sec): 190.922 Elapsed time (sec): 1063.252 Maximum memory used (kb): 944832. Average memory used (kb): N/A Minor page faults: 314571 Major page faults: 0 Voluntary context switches: 22666